Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-octanol.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-24861.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= 24863. 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 29-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-octanol) ---------------------------------------------------------------------- 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=25,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00961 SCF Done: E(RwB97XD) = -1794.99507023 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09579 -24.85394 -24.84251 -19.27780 -14.54594 Alpha occ. eigenvalues -- -14.48022 -14.47617 -14.46458 -14.44786 -10.39797 Alpha occ. eigenvalues -- -10.39371 -10.38890 -10.38845 -10.36852 -10.35840 Alpha occ. eigenvalues -- -10.35488 -10.35449 -10.35161 -10.34710 -10.34673 Alpha occ. eigenvalues -- -10.34056 -10.33401 -10.33387 -10.33208 -10.33139 Alpha occ. eigenvalues -- -10.32472 -10.32463 -10.32204 -10.32165 -10.31824 Alpha occ. eigenvalues -- -10.29716 -8.11540 -6.06448 -6.06076 -6.05773 Alpha occ. eigenvalues -- -1.33918 -1.33330 -1.19011 -1.14702 -1.09206 Alpha occ. eigenvalues -- -1.01968 -1.01198 -0.98709 -0.98539 -0.94989 Alpha occ. eigenvalues -- -0.93121 -0.91818 -0.90504 -0.88145 -0.87085 Alpha occ. eigenvalues -- -0.86041 -0.84323 -0.83469 -0.77563 -0.76060 Alpha occ. eigenvalues -- -0.74507 -0.73246 -0.72697 -0.72258 -0.70334 Alpha occ. eigenvalues -- -0.69146 -0.68873 -0.65814 -0.65690 -0.63915 Alpha occ. eigenvalues -- -0.63272 -0.63063 -0.61632 -0.60987 -0.59537 Alpha occ. eigenvalues -- -0.58407 -0.57449 -0.57126 -0.56322 -0.55915 Alpha occ. eigenvalues -- -0.55273 -0.55131 -0.54035 -0.53452 -0.53332 Alpha occ. eigenvalues -- -0.52597 -0.52358 -0.52165 -0.51438 -0.51317 Alpha occ. eigenvalues -- -0.50491 -0.49829 -0.49422 -0.48770 -0.47343 Alpha occ. eigenvalues -- -0.47083 -0.46680 -0.46543 -0.45818 -0.45404 Alpha occ. eigenvalues -- -0.44809 -0.44739 -0.44238 -0.43191 -0.42724 Alpha occ. eigenvalues -- -0.42287 -0.42001 -0.38716 -0.38359 -0.37362 Alpha occ. eigenvalues -- -0.36938 -0.36901 -0.36714 -0.35180 -0.34554 Alpha occ. eigenvalues -- -0.34168 -0.32185 -0.30861 Alpha virt. eigenvalues -- -0.00297 0.03215 0.04386 0.05026 0.06392 Alpha virt. eigenvalues -- 0.07930 0.08189 0.10476 0.10550 0.12795 Alpha virt. eigenvalues -- 0.15266 0.16152 0.17300 0.17598 0.18014 Alpha virt. eigenvalues -- 0.19280 0.20047 0.20781 0.20851 0.21639 Alpha virt. eigenvalues -- 0.22436 0.22651 0.23070 0.23515 0.24437 Alpha virt. eigenvalues -- 0.24605 0.24763 0.25352 0.25583 0.25786 Alpha virt. eigenvalues -- 0.26127 0.26930 0.27271 0.27982 0.28873 Alpha virt. eigenvalues -- 0.29901 0.30259 0.30607 0.31222 0.32083 Alpha virt. eigenvalues -- 0.32457 0.33321 0.34024 0.34389 0.35622 Alpha virt. eigenvalues -- 0.36200 0.37390 0.37800 0.38179 0.39244 Alpha virt. eigenvalues -- 0.40207 0.40535 0.41600 0.42465 0.43963 Alpha virt. eigenvalues -- 0.44508 0.46348 0.46771 0.47420 0.48035 Alpha virt. eigenvalues -- 0.50949 0.51315 0.52309 0.54192 0.55375 Alpha virt. eigenvalues -- 0.56604 0.57068 0.57595 0.58217 0.58954 Alpha virt. eigenvalues -- 0.59506 0.60494 0.60796 0.60898 0.61770 Alpha virt. eigenvalues -- 0.61841 0.62661 0.62696 0.63615 0.64069 Alpha virt. eigenvalues -- 0.64395 0.64957 0.65334 0.65896 0.66088 Alpha virt. eigenvalues -- 0.66270 0.66557 0.66816 0.67486 0.67597 Alpha virt. eigenvalues -- 0.67901 0.68474 0.68893 0.69707 0.70146 Alpha virt. eigenvalues -- 0.71295 0.71459 0.72768 0.73071 0.73291 Alpha virt. eigenvalues -- 0.73571 0.74293 0.74644 0.75544 0.76559 Alpha virt. eigenvalues -- 0.77911 0.78133 0.78462 0.79667 0.80294 Alpha virt. eigenvalues -- 0.80738 0.81542 0.82106 0.83103 0.84677 Alpha virt. eigenvalues -- 0.84778 0.85576 0.86116 0.86382 0.86782 Alpha virt. eigenvalues -- 0.87204 0.87470 0.87967 0.88470 0.89319 Alpha virt. eigenvalues -- 0.89940 0.90233 0.90435 0.90804 0.91792 Alpha virt. eigenvalues -- 0.91858 0.92325 0.92809 0.93325 0.94151 Alpha virt. eigenvalues -- 0.94698 0.94974 0.95971 0.96196 0.96491 Alpha virt. eigenvalues -- 0.97050 0.97508 0.98179 0.98835 0.99738 Alpha virt. eigenvalues -- 1.00270 1.00447 1.01616 1.02185 1.02390 Alpha virt. eigenvalues -- 1.03645 1.04236 1.04415 1.05977 1.06963 Alpha virt. eigenvalues -- 1.07742 1.08730 1.09627 1.09891 1.10352 Alpha virt. eigenvalues -- 1.12018 1.13422 1.14635 1.16142 1.17941 Alpha virt. eigenvalues -- 1.18340 1.18716 1.19130 1.19813 1.21176 Alpha virt. eigenvalues -- 1.21654 1.23252 1.24423 1.25226 1.25949 Alpha virt. eigenvalues -- 1.26777 1.27766 1.28389 1.28808 1.30076 Alpha virt. eigenvalues -- 1.30663 1.31479 1.32716 1.34566 1.35168 Alpha virt. eigenvalues -- 1.36162 1.37188 1.37240 1.38838 1.39095 Alpha virt. eigenvalues -- 1.41100 1.41424 1.42568 1.43329 1.43960 Alpha virt. eigenvalues -- 1.44491 1.44948 1.45285 1.45845 1.46013 Alpha virt. eigenvalues -- 1.46483 1.47303 1.48619 1.49015 1.50427 Alpha virt. eigenvalues -- 1.51156 1.51446 1.52214 1.53701 1.55022 Alpha virt. eigenvalues -- 1.55101 1.56539 1.57634 1.58343 1.58471 Alpha virt. eigenvalues -- 1.59307 1.59982 1.60483 1.61967 1.62505 Alpha virt. eigenvalues -- 1.63658 1.65224 1.67758 1.68619 1.70689 Alpha virt. eigenvalues -- 1.71879 1.74476 1.75417 1.76183 1.77630 Alpha virt. eigenvalues -- 1.78100 1.81841 1.83321 1.83572 1.84291 Alpha virt. eigenvalues -- 1.84898 1.85456 1.86382 1.87292 1.88171 Alpha virt. eigenvalues -- 1.88317 1.88751 1.90026 1.90437 1.91320 Alpha virt. eigenvalues -- 1.91651 1.92535 1.93446 1.94367 1.95176 Alpha virt. eigenvalues -- 1.95490 1.96655 1.97050 1.98133 1.99097 Alpha virt. eigenvalues -- 1.99997 2.00418 2.01049 2.01742 2.01845 Alpha virt. eigenvalues -- 2.02552 2.02697 2.03254 2.03902 2.04588 Alpha virt. eigenvalues -- 2.04792 2.05266 2.05648 2.06590 2.07081 Alpha virt. eigenvalues -- 2.08750 2.09328 2.10184 2.11536 2.13377 Alpha virt. eigenvalues -- 2.13681 2.14642 2.15039 2.15661 2.16329 Alpha virt. eigenvalues -- 2.17711 2.18357 2.18457 2.19512 2.19720 Alpha virt. eigenvalues -- 2.20298 2.21966 2.22905 2.23811 2.24458 Alpha virt. eigenvalues -- 2.25183 2.26401 2.29361 2.30913 2.30970 Alpha virt. eigenvalues -- 2.31460 2.32465 2.33403 2.35047 2.35122 Alpha virt. eigenvalues -- 2.35989 2.36349 2.37056 2.37786 2.38446 Alpha virt. eigenvalues -- 2.39116 2.40549 2.40797 2.41400 2.41961 Alpha virt. eigenvalues -- 2.43508 2.43594 2.44395 2.45025 2.45658 Alpha virt. eigenvalues -- 2.47738 2.48086 2.48728 2.48962 2.49783 Alpha virt. eigenvalues -- 2.50059 2.51875 2.52892 2.53121 2.54256 Alpha virt. eigenvalues -- 2.55878 2.57090 2.57443 2.57969 2.58550 Alpha virt. eigenvalues -- 2.59219 2.59879 2.60603 2.61361 2.62427 Alpha virt. eigenvalues -- 2.64171 2.65388 2.65968 2.66178 2.67230 Alpha virt. eigenvalues -- 2.67454 2.68248 2.69901 2.70884 2.71443 Alpha virt. eigenvalues -- 2.72023 2.72988 2.73682 2.74164 2.74323 Alpha virt. eigenvalues -- 2.75038 2.77403 2.77737 2.78889 2.79007 Alpha virt. eigenvalues -- 2.80499 2.81717 2.83286 2.83956 2.84170 Alpha virt. eigenvalues -- 2.86025 2.86175 2.88408 2.89900 2.90626 Alpha virt. eigenvalues -- 2.91753 2.91904 2.93433 2.94698 2.96770 Alpha virt. eigenvalues -- 2.98092 2.99694 3.00384 3.01701 3.03109 Alpha virt. eigenvalues -- 3.04701 3.05758 3.10819 3.12553 3.14032 Alpha virt. eigenvalues -- 3.14736 3.15473 3.16928 3.17768 3.21760 Alpha virt. eigenvalues -- 3.23132 3.25891 3.26528 3.27808 3.30131 Alpha virt. eigenvalues -- 3.32037 3.33863 3.34812 3.38266 3.41996 Alpha virt. eigenvalues -- 3.44751 3.45423 3.47230 3.48286 3.54671 Alpha virt. eigenvalues -- 3.55786 3.56835 3.57396 3.58005 3.60208 Alpha virt. eigenvalues -- 3.61403 3.65865 3.67282 3.86077 3.88129 Alpha virt. eigenvalues -- 3.92640 4.03986 4.12247 4.14292 4.14851 Alpha virt. eigenvalues -- 4.18535 4.20090 4.21680 4.23887 4.24408 Alpha virt. eigenvalues -- 4.27180 4.31141 4.34252 4.35255 4.39312 Alpha virt. eigenvalues -- 4.42550 4.47036 4.49272 4.51158 4.52676 Alpha virt. eigenvalues -- 4.54487 4.56118 4.61640 4.72319 4.73046 Alpha virt. eigenvalues -- 4.77193 4.84175 4.95249 4.99667 5.40595 Alpha virt. eigenvalues -- 5.84652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.292071 -0.000069 0.000000 -0.000345 -0.000012 -0.000003 2 F -0.000069 9.104273 0.000000 0.000018 -0.000051 -0.000001 3 F 0.000000 0.000000 9.095260 0.000000 0.000000 0.000000 4 O -0.000345 0.000018 0.000000 8.232003 -0.002393 0.002825 5 N -0.000012 -0.000051 0.000000 -0.002393 6.707419 0.295094 6 N -0.000003 -0.000001 0.000000 0.002825 0.295094 6.769176 7 N 0.000000 0.000000 0.000000 -0.000074 -0.077693 -0.069116 8 N -0.082387 0.000000 0.000000 -0.015368 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 0.000351 -0.121364 0.485042 11 C 0.000000 0.000033 -0.000001 0.000906 0.388319 -0.105174 12 C 0.001332 -0.006263 0.000000 -0.057720 0.242777 -0.050618 13 C 0.001263 0.002476 -0.000031 0.232472 -0.053170 -0.002320 14 C -0.054001 -0.007732 0.000000 -0.048122 0.003846 -0.000003 15 C 0.000405 -0.000111 0.000000 -0.005202 -0.000090 0.000000 16 C 0.322672 0.000281 0.000000 -0.009170 0.000049 -0.000041 17 C 0.312463 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078427 0.000000 0.000000 0.000450 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003347 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000196 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000189 -0.061184 0.003470 -0.052332 -0.004130 0.000060 27 C 0.000003 0.002723 -0.037127 -0.007154 0.000630 0.000027 28 C 0.000000 -0.000073 0.285149 0.000826 -0.000016 0.000001 29 C 0.000000 0.002874 -0.042352 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042498 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.280911 0.000108 0.002827 -0.001065 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.004963 -0.045671 33 H 0.000000 -0.000117 -0.000001 0.000033 -0.041914 0.002842 34 H 0.000824 0.000001 0.000000 0.290294 -0.000708 0.002773 35 H -0.002072 0.016145 0.000000 0.003274 0.000002 -0.000002 36 H -0.026560 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000093 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000824 0.015376 -0.000048 0.000010 42 H 0.000000 -0.000016 -0.001001 0.000000 0.000000 0.000000 43 H 0.000000 -0.000085 -0.000016 0.000000 0.000000 0.000000 44 H 0.000121 0.013751 0.000000 0.003125 -0.032393 0.002663 45 H -0.000958 0.000121 0.000000 -0.002172 -0.033710 0.005171 46 H 0.000128 -0.000005 0.000000 0.011519 -0.000002 0.000000 47 H 0.002368 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000212 0.000060 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082387 0.000000 0.000000 0.000000 0.001332 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006263 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000074 -0.015368 0.000000 0.000351 0.000906 -0.057720 5 N -0.077693 0.000005 0.000000 -0.121364 0.388319 0.242777 6 N -0.069116 -0.000042 0.000000 0.485042 -0.105174 -0.050618 7 N 6.744023 0.000000 0.000000 0.461353 0.517744 0.005616 8 N 0.000000 6.925401 0.000000 0.000000 -0.000003 -0.005880 9 N 0.000000 0.000000 6.690431 0.000000 0.000000 0.000000 10 C 0.461353 0.000000 0.000000 4.700172 -0.124255 0.008005 11 C 0.517744 -0.000003 0.000000 -0.124255 4.690435 -0.036043 12 C 0.005616 -0.005880 0.000000 0.008005 -0.036043 5.045386 13 C 0.000070 -0.002358 0.000000 0.000255 -0.004550 0.341167 14 C 0.000000 -0.060420 0.000000 0.000005 0.000140 -0.068243 15 C 0.000000 -0.004154 0.000000 0.000000 -0.000001 0.004818 16 C 0.000000 0.424811 0.000000 0.000001 -0.000009 -0.007234 17 C 0.000000 -0.103152 0.000000 0.000000 0.000000 -0.000082 18 C 0.000000 0.432864 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.522080 -0.019077 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019077 0.516928 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.544804 -0.025729 -0.024854 47 H 0.000000 -0.000001 -0.000002 -0.025729 0.550612 -0.025246 48 H -0.000001 -0.000005 -0.000002 -0.024854 -0.025246 0.548183 Mulliken charges: 1 1 S 0.307987 2 F -0.305446 3 F -0.305846 4 O -0.596422 5 N -0.274364 6 N -0.292673 7 N -0.514859 8 N -0.515410 9 N -0.511486 10 C 0.179807 11 C 0.267115 12 C -0.105333 13 C 0.266014 14 C -0.153846 15 C -0.356242 16 C 0.071278 17 C -0.386067 18 C 0.259228 19 C 0.267575 20 C 0.073456 21 C -0.157441 22 C -0.119833 23 C 0.046770 24 C -0.117054 25 C -0.147020 26 C -0.038003 27 C -0.190416 28 C 0.362625 29 C -0.189071 30 C -0.180843 31 C 0.324589 32 H 0.162782 33 H 0.183338 34 H 0.349242 35 H 0.157227 36 H 0.204725 37 H 0.157782 38 H 0.174758 39 H 0.174347 40 H 0.164291 41 H 0.177234 42 H 0.172232 43 H 0.174843 44 H 0.174271 45 H 0.173165 46 H 0.146290 47 H 0.142137 48 H 0.142566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307987 2 F -0.305446 3 F -0.305846 4 O -0.247180 5 N -0.274364 6 N -0.292673 7 N -0.514859 8 N -0.515410 9 N -0.511486 10 C 0.342589 11 C 0.450454 12 C 0.242103 13 C 0.266014 14 C 0.003381 15 C 0.074752 16 C 0.071278 17 C -0.181342 18 C 0.259228 19 C 0.267575 20 C 0.073456 21 C 0.000341 22 C 0.054925 23 C 0.046770 24 C 0.057293 25 C 0.017271 26 C -0.038003 27 C -0.013181 28 C 0.362625 29 C -0.016839 30 C -0.005999 31 C 0.324589 Electronic spatial extent (au): = 99839.4378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7154 Y= 0.7788 Z= -3.0108 Tot= 11.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8406 YY= -189.4283 ZZ= -227.9454 XY= -87.9517 XZ= -81.4745 YZ= -6.6440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5642 YY= 15.9764 ZZ= -22.5407 XY= -87.9517 XZ= -81.4745 YZ= -6.6440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.7331 YYY= -4957.4484 ZZZ= -3823.5412 XYY= -915.4129 XXY= -1661.5268 XXZ= -1195.6139 XZZ= -920.7913 YZZ= -1535.5777 YYZ= -1180.0369 XYZ= -507.9335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4088.5341 YYYY= -90908.4595 ZZZZ= -57707.6595 XXXY= -2133.1460 XXXZ= -2729.0200 YYYX= -10750.4825 YYYZ= -26609.2558 ZZZX= -11628.6130 ZZZY= -23545.6811 XXYY= -15949.5579 XXZZ= -10710.1293 YYZZ= -21323.7250 XXYZ= -8356.6037 YYXZ= -4510.5289 ZZXY= -4980.4138 N-N= 3.126861150996D+03 E-N=-1.045433022901D+04 KE= 1.781681760046D+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 0.000923414 -0.000525639 0.000493548 2 9 0.001324204 -0.000401892 -0.000616817 3 9 0.002903349 -0.000794414 -0.001524990 4 8 0.003198653 0.000139456 0.000731499 5 7 0.001274223 0.001868000 -0.002081702 6 7 0.000697487 0.001326225 -0.001263538 7 7 0.002647609 0.000083480 0.001147372 8 7 0.001992403 0.000143405 -0.000594328 9 7 0.001043980 -0.000528481 0.000868577 10 6 0.002654520 0.000125320 0.001633047 11 6 -0.005147877 -0.002558102 -0.000072536 12 6 -0.002723280 -0.000916902 -0.000122218 13 6 -0.002125213 0.000613756 -0.000854586 14 6 -0.000049905 0.000431845 0.000101892 15 6 0.000181632 0.000198732 -0.000152855 16 6 -0.001691935 0.000445448 0.000270046 17 6 -0.000134612 -0.000067102 -0.000057640 18 6 -0.000521600 0.000304241 -0.000127753 19 6 -0.001523282 0.000829647 -0.001419223 20 6 -0.000303507 -0.000002152 -0.000222371 21 6 -0.000787722 0.000582922 0.000849887 22 6 -0.000117333 -0.000051401 0.001500186 23 6 -0.000350071 0.000188214 -0.000257280 24 6 0.001603683 -0.000625904 -0.000711274 25 6 0.000467685 -0.000081807 -0.000348861 26 6 -0.000182178 0.000212464 0.000496219 27 6 0.000603703 0.000197530 -0.000381227 28 6 -0.003486236 0.000871613 0.002027479 29 6 0.000456836 -0.000081263 -0.000362276 30 6 -0.000178835 0.000046297 -0.000027154 31 6 -0.000969997 0.000306603 0.000400463 32 1 0.000362581 0.000026730 0.000227366 33 1 -0.000247954 -0.000007905 0.000385067 34 1 -0.001548099 -0.001450321 0.000609543 35 1 0.000347394 -0.000358924 0.000157060 36 1 -0.000356560 0.000203115 0.000033931 37 1 0.000232253 -0.000369055 0.000176503 38 1 -0.000522898 0.000218603 -0.000149280 39 1 -0.000153385 0.000031414 -0.000447137 40 1 0.000345500 -0.000291250 0.000096079 41 1 -0.000028393 -0.000219914 -0.000430918 42 1 -0.000367261 0.000146781 -0.000043020 43 1 0.000241630 -0.000011961 -0.000196911 44 1 0.000536880 -0.000272493 0.000545865 45 1 -0.000480875 0.000173256 -0.000319618 46 1 -0.000027834 -0.000401591 0.000069595 47 1 0.000209374 0.000342337 0.000032719 48 1 -0.000222151 -0.000038963 -0.000068432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147877 RMS 0.001039761 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 0.004409719 RMS 0.000662400 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=-6.95514022D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05265629 RMS(Int)= 0.00060348 Iteration 2 RMS(Cart)= 0.00103770 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00050 0.00000 -0.00160 -0.00160 3.28038 R2 3.24919 -0.00071 0.00000 -0.00225 -0.00225 3.24694 R3 2.56398 -0.00150 0.00000 -0.00280 -0.00280 2.56118 R4 2.53176 0.00336 0.00000 0.00586 0.00586 2.53762 R5 2.64582 0.00231 0.00000 0.00505 0.00505 2.65088 R6 1.83465 0.00129 0.00000 0.00242 0.00242 1.83707 R7 2.55406 0.00165 0.00000 0.00272 0.00272 2.55677 R8 2.54686 -0.00276 0.00000 -0.00518 -0.00518 2.54168 R9 2.72712 0.00237 0.00000 0.00603 0.00603 2.73316 R10 2.49337 0.00030 0.00000 0.00053 0.00053 2.49390 R11 2.56884 0.00017 0.00000 0.00063 0.00063 2.56948 R12 2.48905 0.00441 0.00000 0.00717 0.00717 2.49622 R13 2.45895 0.00076 0.00000 0.00120 0.00120 2.46014 R14 2.60627 0.00048 0.00000 0.00106 0.00106 2.60733 R15 2.19046 0.00145 0.00000 0.00113 0.00113 2.19159 R16 2.04147 0.00043 0.00000 0.00119 0.00119 2.04266 R17 2.04243 -0.00015 0.00000 -0.00041 -0.00041 2.04202 R18 2.93646 -0.00007 0.00000 -0.00027 -0.00027 2.93619 R19 2.06243 -0.00070 0.00000 -0.00203 -0.00203 2.06041 R20 2.06140 -0.00030 0.00000 -0.00086 -0.00086 2.06053 R21 2.95663 -0.00080 0.00000 -0.00303 -0.00303 2.95360 R22 2.88398 0.00073 0.00000 0.00245 0.00245 2.88643 R23 2.90128 -0.00001 0.00000 -0.00003 -0.00003 2.90125 R24 2.84594 -0.00017 0.00000 -0.00054 -0.00054 2.84540 R25 2.06534 -0.00051 0.00000 -0.00149 -0.00149 2.06385 R26 2.06286 0.00021 0.00000 0.00060 0.00060 2.06346 R27 2.06510 -0.00036 0.00000 -0.00103 -0.00103 2.06407 R28 2.06424 0.00005 0.00000 0.00015 0.00015 2.06440 R29 2.58114 0.00019 0.00000 0.00035 0.00034 2.58148 R30 2.04012 0.00017 0.00000 0.00047 0.00047 2.04059 R31 2.78666 -0.00004 0.00000 -0.00012 -0.00012 2.78654 R32 2.71440 -0.00078 0.00000 -0.00195 -0.00195 2.71244 R33 2.64389 0.00106 0.00000 0.00230 0.00230 2.64619 R34 2.64309 0.00121 0.00000 0.00262 0.00262 2.64572 R35 2.61818 -0.00014 0.00000 -0.00029 -0.00029 2.61789 R36 2.05020 -0.00028 0.00000 -0.00078 -0.00078 2.04942 R37 2.64339 0.00100 0.00000 0.00220 0.00220 2.64558 R38 2.04863 -0.00007 0.00000 -0.00019 -0.00019 2.04844 R39 2.64239 0.00081 0.00000 0.00177 0.00177 2.64416 R40 2.61935 -0.00027 0.00000 -0.00057 -0.00057 2.61878 R41 2.04866 0.00002 0.00000 0.00006 0.00006 2.04872 R42 2.04781 -0.00004 0.00000 -0.00012 -0.00012 2.04769 R43 2.63299 0.00063 0.00000 0.00137 0.00137 2.63436 R44 2.63539 0.00012 0.00000 0.00030 0.00030 2.63569 R45 2.61883 -0.00015 0.00000 -0.00032 -0.00032 2.61852 R46 2.04404 -0.00007 0.00000 -0.00019 -0.00019 2.04385 R47 2.61830 -0.00012 0.00000 -0.00028 -0.00028 2.61802 R48 2.62728 -0.00020 0.00000 -0.00045 -0.00045 2.62683 R49 2.04695 0.00005 0.00000 0.00013 0.00013 2.04708 R50 2.61533 0.00029 0.00000 0.00062 0.00061 2.61594 R51 2.04763 -0.00011 0.00000 -0.00031 -0.00031 2.04731 A1 1.56145 0.00031 0.00000 0.00077 0.00078 1.56223 A2 1.87134 -0.00143 0.00000 -0.00891 -0.00891 1.86244 A3 1.91273 -0.00049 0.00000 -0.00270 -0.00270 1.91003 A4 2.10222 0.00162 0.00000 0.00691 0.00692 2.10913 A5 2.26537 -0.00113 0.00000 -0.00408 -0.00408 2.26129 A6 1.78472 0.00218 0.00000 0.00814 0.00814 1.79286 A7 1.78436 0.00090 0.00000 0.00530 0.00530 1.78966 A8 1.95936 -0.00089 0.00000 -0.00311 -0.00311 1.95625 A9 2.01332 -0.00225 0.00000 -0.00930 -0.00930 2.00402 A10 2.12115 0.00111 0.00000 0.00458 0.00458 2.12573 A11 2.14869 0.00114 0.00000 0.00473 0.00473 2.15342 A12 1.92959 -0.00034 0.00000 -0.00141 -0.00141 1.92818 A13 2.14378 -0.00014 0.00000 -0.00120 -0.00120 2.14258 A14 2.20981 0.00047 0.00000 0.00260 0.00260 2.21241 A15 1.95475 -0.00087 0.00000 -0.00347 -0.00347 1.95129 A16 1.91005 -0.00015 0.00000 -0.00343 -0.00342 1.90662 A17 1.85274 0.00074 0.00000 0.00669 0.00669 1.85943 A18 1.92627 0.00065 0.00000 0.00297 0.00296 1.92923 A19 1.91850 -0.00001 0.00000 0.00055 0.00055 1.91905 A20 1.89951 -0.00037 0.00000 -0.00328 -0.00327 1.89623 A21 1.91925 -0.00002 0.00000 -0.00367 -0.00372 1.91553 A22 1.92851 -0.00061 0.00000 -0.00716 -0.00721 1.92131 A23 1.86480 0.00046 0.00000 0.00697 0.00699 1.87179 A24 1.91815 -0.00020 0.00000 -0.00393 -0.00397 1.91418 A25 1.90535 -0.00016 0.00000 0.00188 0.00189 1.90724 A26 1.92703 0.00055 0.00000 0.00629 0.00630 1.93334 A27 1.94076 0.00047 0.00000 0.00109 0.00107 1.94184 A28 1.92785 -0.00130 0.00000 -0.01010 -0.01009 1.91776 A29 1.88491 0.00041 0.00000 0.00484 0.00484 1.88975 A30 1.91599 0.00055 0.00000 0.00111 0.00110 1.91709 A31 1.90447 -0.00041 0.00000 0.00038 0.00037 1.90484 A32 1.88872 0.00029 0.00000 0.00290 0.00291 1.89162 A33 1.91817 0.00040 0.00000 0.00325 0.00324 1.92142 A34 1.92969 -0.00041 0.00000 -0.00369 -0.00369 1.92600 A35 1.92758 0.00011 0.00000 0.00105 0.00104 1.92862 A36 1.90096 -0.00008 0.00000 -0.00127 -0.00126 1.89970 A37 1.89416 -0.00001 0.00000 0.00215 0.00214 1.89630 A38 1.89258 0.00000 0.00000 -0.00147 -0.00147 1.89110 A39 1.98432 0.00031 0.00000 0.00138 0.00137 1.98569 A40 2.13796 0.00100 0.00000 0.00398 0.00396 2.14192 A41 2.16085 -0.00131 0.00000 -0.00525 -0.00527 2.15557 A42 1.92640 -0.00018 0.00000 -0.00101 -0.00101 1.92539 A43 2.11384 -0.00027 0.00000 -0.00170 -0.00170 2.11214 A44 2.24262 0.00045 0.00000 0.00282 0.00282 2.24544 A45 1.99315 0.00046 0.00000 0.00197 0.00197 1.99512 A46 2.08162 -0.00022 0.00000 -0.00094 -0.00094 2.08068 A47 2.20833 -0.00024 0.00000 -0.00100 -0.00100 2.20733 A48 2.11509 -0.00030 0.00000 -0.00128 -0.00128 2.11381 A49 2.09031 -0.00017 0.00000 -0.00072 -0.00072 2.08959 A50 2.07778 0.00047 0.00000 0.00200 0.00200 2.07978 A51 2.10724 -0.00031 0.00000 -0.00120 -0.00120 2.10604 A52 2.09721 0.00049 0.00000 0.00270 0.00270 2.09991 A53 2.07852 -0.00018 0.00000 -0.00143 -0.00143 2.07709 A54 2.09037 -0.00054 0.00000 -0.00226 -0.00226 2.08811 A55 2.10238 -0.00032 0.00000 -0.00256 -0.00256 2.09982 A56 2.09038 0.00087 0.00000 0.00483 0.00483 2.09521 A57 2.09327 -0.00041 0.00000 -0.00173 -0.00173 2.09154 A58 2.09652 -0.00075 0.00000 -0.00306 -0.00306 2.09346 A59 2.09339 0.00116 0.00000 0.00479 0.00479 2.09818 A60 2.09188 -0.00083 0.00000 -0.00361 -0.00361 2.08827 A61 2.09026 0.00089 0.00000 0.00478 0.00478 2.09504 A62 2.10104 -0.00006 0.00000 -0.00117 -0.00117 2.09988 A63 2.10563 0.00004 0.00000 0.00030 0.00030 2.10593 A64 2.08163 0.00044 0.00000 0.00271 0.00271 2.08434 A65 2.09592 -0.00048 0.00000 -0.00301 -0.00301 2.09290 A66 2.09692 0.00070 0.00000 0.00278 0.00277 2.09970 A67 2.14021 -0.00008 0.00000 -0.00037 -0.00037 2.13984 A68 2.04539 -0.00062 0.00000 -0.00228 -0.00227 2.04312 A69 2.09382 0.00004 0.00000 0.00024 0.00024 2.09406 A70 2.08578 0.00032 0.00000 0.00205 0.00204 2.08783 A71 2.10350 -0.00036 0.00000 -0.00221 -0.00222 2.10128 A72 2.07273 -0.00058 0.00000 -0.00226 -0.00226 2.07046 A73 2.07572 0.00011 0.00000 0.00048 0.00048 2.07620 A74 2.13474 0.00047 0.00000 0.00178 0.00178 2.13652 A75 2.06482 -0.00033 0.00000 -0.00163 -0.00163 2.06319 A76 2.09709 0.00057 0.00000 0.00330 0.00330 2.10039 A77 2.12127 -0.00023 0.00000 -0.00167 -0.00167 2.11960 A78 2.08097 0.00007 0.00000 0.00028 0.00028 2.08125 A79 2.12118 -0.00033 0.00000 -0.00199 -0.00199 2.11920 A80 2.08104 0.00026 0.00000 0.00171 0.00171 2.08274 A81 2.08582 -0.00041 0.00000 -0.00171 -0.00171 2.08411 A82 2.05068 0.00004 0.00000 0.00010 0.00010 2.05078 A83 2.14663 0.00038 0.00000 0.00160 0.00160 2.14823 A84 3.13964 0.00010 0.00000 0.00605 0.00605 3.14569 A85 3.14479 -0.00013 0.00000 -0.00798 -0.00798 3.13681 D1 -0.00131 -0.00002 0.00000 -0.00255 -0.00256 -0.00387 D2 3.12954 0.00011 0.00000 0.00830 0.00833 3.13787 D3 0.00867 0.00002 0.00000 0.00160 0.00160 0.01027 D4 -3.10762 -0.00008 0.00000 -0.00298 -0.00297 -3.11059 D5 1.16519 0.00070 0.00000 0.04807 0.04808 1.21327 D6 -0.95532 0.00136 0.00000 0.06012 0.06010 -0.89522 D7 -3.05225 0.00076 0.00000 0.05234 0.05235 -2.99990 D8 0.00816 -0.00002 0.00000 -0.00151 -0.00151 0.00665 D9 3.07611 -0.00006 0.00000 0.00004 0.00004 3.07615 D10 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-0.00149 -0.00149 0.01206 D29 -3.14096 0.00004 0.00000 0.00123 0.00123 -3.13973 D30 0.90420 0.00085 0.00000 0.06533 0.06532 0.96952 D31 3.03089 -0.00006 0.00000 0.05142 0.05143 3.08231 D32 -1.13638 0.00039 0.00000 0.05791 0.05791 -1.07847 D33 3.03694 0.00052 0.00000 0.06064 0.06063 3.09757 D34 -1.11955 -0.00038 0.00000 0.04674 0.04674 -1.07282 D35 0.99636 0.00007 0.00000 0.05322 0.05322 1.04958 D36 -1.15090 0.00048 0.00000 0.05880 0.05880 -1.09211 D37 0.97579 -0.00043 0.00000 0.04490 0.04490 1.02069 D38 3.09170 0.00002 0.00000 0.05139 0.05139 -3.14010 D39 -1.02002 -0.00043 0.00000 -0.01817 -0.01816 -1.03818 D40 1.11179 -0.00032 0.00000 -0.02300 -0.02298 1.08881 D41 -3.10905 -0.00047 0.00000 -0.02234 -0.02233 -3.13139 D42 -3.14118 0.00012 0.00000 -0.00629 -0.00630 3.13570 D43 -1.00937 0.00024 0.00000 -0.01112 -0.01112 -1.02049 D44 1.05297 0.00009 0.00000 -0.01046 -0.01048 1.04249 D45 1.03914 0.00010 0.00000 -0.01010 -0.01011 1.02904 D46 -3.11223 0.00022 0.00000 -0.01493 -0.01493 -3.12716 D47 -1.04989 0.00007 0.00000 -0.01427 -0.01429 -1.06417 D48 -0.04286 0.00003 0.00000 0.02351 0.02353 -0.01933 D49 3.13875 -0.00002 0.00000 0.01957 0.01958 -3.12486 D50 2.03195 0.00019 0.00000 0.02409 0.02409 2.05605 D51 -1.06963 0.00014 0.00000 0.02015 0.02014 -1.04949 D52 -2.14073 0.00018 0.00000 0.02437 0.02437 -2.11636 D53 1.04087 0.00013 0.00000 0.02043 0.02042 1.06129 D54 0.99882 -0.00033 0.00000 0.00244 0.00244 1.00126 D55 3.09793 -0.00044 0.00000 0.00061 0.00060 3.09853 D56 -1.09051 -0.00064 0.00000 -0.00294 -0.00295 -1.09346 D57 -1.13986 0.00062 0.00000 0.01373 0.01374 -1.12612 D58 0.95925 0.00052 0.00000 0.01189 0.01190 0.97115 D59 3.05400 0.00031 0.00000 0.00834 0.00835 3.06234 D60 3.07618 0.00019 0.00000 0.00932 0.00933 3.08550 D61 -1.10790 0.00009 0.00000 0.00749 0.00749 -1.10041 D62 0.98685 -0.00011 0.00000 0.00394 0.00393 0.99078 D63 2.36171 0.00007 0.00000 0.02397 0.02397 2.38567 D64 -0.79173 0.00023 0.00000 0.03597 0.03596 -0.75577 D65 -1.77517 0.00016 0.00000 0.01932 0.01933 -1.75584 D66 1.35458 0.00032 0.00000 0.03133 0.03133 1.38591 D67 0.30169 0.00015 0.00000 0.02215 0.02215 0.32385 D68 -2.85174 0.00032 0.00000 0.03415 0.03415 -2.81759 D69 -0.01425 -0.00002 0.00000 -0.00046 -0.00046 -0.01472 D70 3.14137 -0.00006 0.00000 -0.00342 -0.00342 3.13795 D71 3.09966 0.00008 0.00000 0.00445 0.00446 3.10412 D72 -0.02790 0.00004 0.00000 0.00150 0.00150 -0.02640 D73 2.82320 0.00000 0.00000 0.00145 0.00145 2.82465 D74 -0.31869 0.00004 0.00000 0.00322 0.00322 -0.31547 D75 -0.33306 0.00005 0.00000 0.00456 0.00456 -0.32850 D76 2.80823 0.00009 0.00000 0.00634 0.00633 2.81457 D77 3.12740 0.00006 0.00000 0.00271 0.00271 3.13011 D78 -0.03672 0.00013 0.00000 0.00623 0.00623 -0.03049 D79 -0.01389 0.00002 0.00000 0.00094 0.00094 -0.01295 D80 3.10517 0.00010 0.00000 0.00446 0.00446 3.10964 D81 -3.13093 -0.00006 0.00000 -0.00306 -0.00306 -3.13399 D82 0.00600 -0.00009 0.00000 -0.00418 -0.00418 0.00182 D83 0.01037 -0.00003 0.00000 -0.00132 -0.00132 0.00905 D84 -3.13589 -0.00006 0.00000 -0.00244 -0.00244 -3.13832 D85 0.00731 0.00001 0.00000 0.00046 0.00046 0.00777 D86 3.13822 0.00003 0.00000 0.00139 0.00138 3.13960 D87 -3.11199 -0.00007 0.00000 -0.00308 -0.00307 -3.11507 D88 0.01891 -0.00005 0.00000 -0.00215 -0.00215 0.01677 D89 3.14113 -0.00003 0.00000 -0.00150 -0.00150 3.13963 D90 0.00293 -0.00003 0.00000 -0.00151 -0.00150 0.00142 D91 0.01015 -0.00005 0.00000 -0.00237 -0.00238 0.00777 D92 -3.12806 -0.00005 0.00000 -0.00238 -0.00238 -3.13044 D93 3.13860 0.00002 0.00000 0.00112 0.00112 3.13972 D94 -0.00124 0.00006 0.00000 0.00256 0.00256 0.00133 D95 -0.00639 0.00002 0.00000 0.00113 0.00113 -0.00526 D96 3.13696 0.00006 0.00000 0.00257 0.00257 3.13953 D97 -0.00033 0.00001 0.00000 0.00029 0.00029 -0.00004 D98 -3.13722 0.00003 0.00000 0.00140 0.00140 -3.13583 D99 3.13949 -0.00002 0.00000 -0.00115 -0.00115 3.13834 D100 0.00260 0.00000 0.00000 -0.00004 -0.00004 0.00256 D101 -3.10381 -0.00006 0.00000 -0.00332 -0.00332 -3.10713 D102 0.02415 0.00010 0.00000 0.00359 0.00360 0.02775 D103 -0.00010 0.00000 0.00000 0.00045 0.00045 0.00035 D104 3.12786 0.00016 0.00000 0.00736 0.00737 3.13523 D105 -0.02941 0.00010 0.00000 0.00470 0.00469 -0.02472 D106 3.10098 0.00007 0.00000 0.00344 0.00344 3.10442 D107 -3.13211 0.00002 0.00000 0.00076 0.00076 -3.13135 D108 -0.00172 0.00000 0.00000 -0.00050 -0.00050 -0.00221 D109 3.14152 -0.00003 0.00000 -0.00130 -0.00130 3.14022 D110 0.00192 0.00000 0.00000 -0.00021 -0.00021 0.00171 D111 0.01371 -0.00019 0.00000 -0.00831 -0.00830 0.00540 D112 -3.12590 -0.00016 0.00000 -0.00722 -0.00721 -3.13311 D113 -3.14151 0.00003 0.00000 0.00108 0.00108 -3.14043 D114 -0.00195 0.00005 0.00000 0.00190 0.00190 -0.00005 D115 -0.00191 0.00000 0.00000 -0.00002 -0.00002 -0.00193 D116 3.13765 0.00002 0.00000 0.00080 0.00081 3.13846 D117 0.00011 0.00000 0.00000 -0.00001 -0.00002 0.00009 D118 3.14141 -0.00002 0.00000 -0.00054 -0.00054 3.14087 D119 -3.13942 -0.00002 0.00000 -0.00086 -0.00086 -3.14028 D120 0.00188 -0.00003 0.00000 -0.00138 -0.00138 0.00050 D121 3.13233 -0.00002 0.00000 -0.00096 -0.00096 3.13137 D122 0.00172 0.00000 0.00000 0.00029 0.00029 0.00201 D123 -0.00898 -0.00001 0.00000 -0.00045 -0.00045 -0.00943 D124 -3.13959 0.00002 0.00000 0.00080 0.00080 -3.13879 Item Value Threshold Converged? Maximum Force 0.004410 0.000002 NO RMS Force 0.000662 0.000001 NO Maximum Displacement 0.207380 0.000006 NO RMS Displacement 0.052704 0.000004 NO Predicted change in Energy=-3.648517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.010776 7.883536 6.658123 2 9 0 -1.985579 10.858663 2.858980 3 9 0 2.403073 9.466407 0.000874 4 8 0 1.043478 8.354696 4.462194 5 7 0 1.107642 11.131607 5.097956 6 7 0 2.135136 10.869477 5.938263 7 7 0 2.712444 12.482260 4.467650 8 7 0 -0.517177 7.356444 6.473209 9 7 0 3.821024 4.360795 11.977945 10 6 0 3.069836 11.703766 5.523598 11 6 0 1.474046 12.089916 4.228236 12 6 0 -0.115114 10.361539 5.158910 13 6 0 -0.081337 9.147437 4.189886 14 6 0 -1.386122 8.303529 4.357997 15 6 0 -1.394506 7.096504 3.409263 16 6 0 -1.512327 7.834265 5.783149 17 6 0 -2.217657 7.209413 8.025148 18 6 0 -0.895064 7.003362 7.752354 19 6 0 3.019861 4.807948 11.268589 20 6 0 0.113072 6.445255 8.672431 21 6 0 -0.103378 6.423005 10.055728 22 6 0 0.844210 5.884130 10.910607 23 6 0 2.034101 5.365097 10.386472 24 6 0 2.266532 5.391637 9.006938 25 6 0 1.309631 5.928960 8.160735 26 6 0 0.056629 9.651487 2.754635 27 6 0 1.175595 9.313616 1.994950 28 6 0 1.313691 9.807972 0.707862 29 6 0 0.372122 10.642473 0.127877 30 6 0 -0.748843 10.987245 0.874085 31 6 0 -0.885162 10.490168 2.158847 32 1 0 4.038201 11.756998 6.000922 33 1 0 0.814623 12.463856 3.458164 34 1 0 0.886702 7.933794 5.324348 35 1 0 -2.240362 8.944502 4.129524 36 1 0 -2.761973 6.987873 8.931063 37 1 0 -1.010418 6.844748 10.474736 38 1 0 0.671492 5.871565 11.980675 39 1 0 3.189833 4.990634 8.604365 40 1 0 1.482841 5.946830 7.091230 41 1 0 1.934966 8.670393 2.418491 42 1 0 0.515408 11.011978 -0.880293 43 1 0 -1.517068 11.636809 0.472047 44 1 0 -0.960443 11.010772 4.929318 45 1 0 -0.211961 10.013827 6.187822 46 1 0 -0.514821 6.474270 3.586192 47 1 0 -2.291102 6.493620 3.569497 48 1 0 -1.384362 7.427930 2.368369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933143 0.000000 3 F 8.725492 5.419171 0.000000 4 O 4.634768 4.244447 4.794556 0.000000 5 N 5.472244 3.828253 5.516455 2.849482 0.000000 6 N 5.992867 5.144161 6.106798 3.113618 1.352987 7 N 7.661703 5.224491 5.398441 4.452220 2.190192 8 N 2.555398 5.242556 7.407491 2.734289 4.333961 9 N 9.347924 12.613264 13.096872 8.952794 10.026993 10 C 7.270154 5.776816 5.995900 4.055733 2.087760 11 C 6.611476 3.919164 5.061273 3.767227 1.344999 12 C 4.095485 3.005902 5.809291 2.419745 1.446324 13 C 4.033764 2.885436 4.880764 1.402783 2.484993 14 C 2.847187 3.022435 5.890230 2.432372 3.842450 15 C 3.713063 3.847859 5.626292 2.938618 5.039294 16 C 1.735903 4.233405 7.171398 2.923681 4.266872 17 C 1.718207 6.329311 9.530695 4.964003 5.916898 18 C 2.539347 6.324372 8.776659 4.050828 5.300856 19 C 8.190495 11.505959 12.208319 7.925435 9.040020 20 C 3.985538 7.594651 9.464004 4.715689 5.977285 21 C 4.704236 8.660885 10.800217 6.027797 6.943847 22 C 6.078006 9.878379 11.588142 6.908360 7.835325 23 C 6.759726 10.148902 11.172176 6.709404 7.879046 24 C 6.290983 9.261005 9.885928 5.561500 7.040627 25 C 4.974347 7.954181 8.960607 4.431054 6.040609 26 C 5.269900 2.374610 3.622603 2.360359 2.964209 27 C 6.427754 3.623084 2.346569 2.650335 3.596993 28 C 7.603294 4.076326 1.342853 4.034852 4.589923 29 C 7.854925 3.614473 2.350324 4.946811 5.047963 30 C 6.942942 2.342191 3.606941 4.797630 4.616109 31 C 5.617495 1.355320 4.064164 3.685824 3.608473 32 H 8.069926 6.853082 6.627294 4.786618 3.129639 33 H 6.771466 3.282803 4.843628 4.236231 2.132995 34 H 4.119687 4.783607 5.743488 0.972135 3.213421 35 H 2.848333 2.311539 6.235353 3.352931 4.114659 36 H 2.455681 7.242651 10.609858 6.026645 6.843768 37 H 4.432499 8.663844 11.323727 6.530628 7.195353 38 H 6.777660 10.730167 12.626832 7.926656 8.673528 39 H 7.113669 9.707116 9.729932 5.751638 7.371701 40 H 4.912331 7.353093 7.969152 3.592031 5.567390 41 H 6.561554 4.511455 2.587979 2.251918 3.731163 42 H 8.890942 4.501178 2.593940 5.990173 6.008703 43 H 7.388218 2.553912 4.505570 5.766276 5.342600 44 H 4.119737 2.315241 6.163430 3.359858 2.078465 45 H 3.548618 3.865315 6.739169 2.703079 2.044161 46 H 4.201498 4.681332 5.506496 2.594547 5.158353 47 H 3.462573 4.433033 6.603621 3.921726 5.949670 48 H 4.610292 3.517399 4.909694 3.337275 5.232395 6 7 8 9 10 6 N 0.000000 7 N 2.257667 0.000000 8 N 4.434223 6.381748 0.000000 9 N 9.037860 11.117179 7.622074 0.000000 10 C 1.319716 1.359709 5.715560 9.805207 0.000000 11 C 2.202432 1.320941 5.604519 11.193999 2.091321 12 C 2.434958 3.601442 3.304487 9.899563 3.475410 13 C 3.306810 4.359290 2.934481 9.939528 4.271240 14 C 4.634715 5.854235 2.475107 10.036091 5.725015 15 C 5.752350 6.855187 3.197661 10.397507 6.754822 16 C 4.747689 6.417405 1.301852 8.881729 6.003051 17 C 6.057885 8.047647 2.306896 7.759181 7.376622 18 C 5.236400 7.336329 1.379738 6.861506 6.540763 19 C 8.120175 10.258769 6.480828 1.159739 8.975507 20 C 5.580157 7.802715 2.462531 5.387049 6.805111 21 C 6.460308 8.710342 3.725182 4.832034 7.648263 22 C 7.158517 9.409427 4.869454 3.510154 8.236591 23 C 7.077780 9.281520 5.078199 2.595092 8.055992 24 C 6.280188 8.430949 4.246090 3.507985 7.254097 25 C 5.479922 7.651961 2.867522 4.830872 6.587959 26 C 3.992390 4.242764 4.407297 11.279695 4.578036 27 C 4.346394 4.303075 5.172118 11.453773 4.663938 28 C 5.399875 4.821237 6.526967 12.766096 5.465289 29 C 6.076210 5.262656 7.200839 13.848411 6.125178 30 C 5.828988 5.208579 6.677318 13.714562 6.059182 31 C 4.852841 4.716119 5.345031 12.495282 5.332577 32 H 2.100780 2.152803 6.351331 9.511876 1.080927 33 H 3.230587 2.149681 6.078639 12.136091 3.151149 34 H 3.248647 4.975521 1.903705 8.102279 4.361015 35 H 5.110973 6.095929 3.314235 10.924673 6.144524 36 H 6.928591 8.948720 3.349029 7.714977 8.237745 37 H 6.831731 9.040262 4.064153 5.636709 8.048124 38 H 7.976974 10.213340 5.826661 3.493134 9.025545 39 H 6.540740 8.571159 4.886799 3.489433 7.387264 40 H 5.097771 7.148912 2.523694 5.644696 6.174004 41 H 4.155097 4.397028 4.917337 10.654248 4.486755 42 H 7.009745 5.965667 8.276663 14.849229 6.929176 43 H 6.618679 5.879490 7.438767 14.622630 6.823660 44 H 3.258918 3.983531 3.991766 10.805913 4.132379 45 H 2.510633 4.195748 2.690035 9.041418 3.750637 46 H 5.645560 6.876638 3.018792 9.679248 6.629550 47 H 6.659636 7.855314 3.510387 10.611740 7.726822 48 H 6.080728 6.836451 4.196049 11.351092 6.933839 11 12 13 14 15 11 C 0.000000 12 C 2.525643 0.000000 13 C 3.328494 1.553766 0.000000 14 C 4.747012 2.548004 1.562980 0.000000 15 C 5.816654 3.918999 2.557364 1.535277 0.000000 16 C 5.426486 2.954487 2.512099 1.505721 2.488676 17 C 7.201703 4.750990 4.798858 3.916189 4.690066 18 C 6.626094 4.314119 4.236790 3.667865 4.372706 19 C 10.246130 8.831682 8.863217 8.909997 9.300168 20 C 7.311999 5.266325 5.237632 4.931035 5.513425 21 C 8.280207 6.284188 6.467698 6.135629 6.804124 22 C 9.141256 7.351837 7.528207 7.332433 7.921607 23 C 9.135684 7.543935 7.561669 7.528267 7.964581 24 C 8.266255 6.721568 6.543891 6.590421 6.902444 25 C 7.310880 5.539730 5.297266 5.231298 5.590349 26 C 3.182217 2.512808 1.527431 2.543480 3.010360 27 C 3.575539 3.574173 2.534806 3.628590 3.677130 28 C 4.198334 4.707413 3.808793 4.782868 4.688705 29 C 4.485785 5.062372 4.352089 5.143539 5.144158 30 C 4.172223 4.376396 3.850324 4.443658 4.688483 31 C 3.522418 3.099983 2.564017 3.141435 3.652386 32 H 3.134988 4.461650 5.201947 6.636937 7.612569 33 H 1.080593 2.859491 3.512378 4.791796 5.804404 34 H 4.338177 2.631530 1.922767 2.497252 3.093948 35 H 4.868285 2.753962 2.169381 1.092141 2.156234 36 H 8.129654 5.711096 5.859034 4.953468 5.689643 37 H 8.526612 6.436412 6.757581 6.299499 7.080382 38 H 9.970571 8.204577 8.484956 8.261564 8.901568 39 H 8.514355 7.186129 6.889644 7.067268 7.241542 40 H 6.777486 5.077102 4.594380 4.610372 4.812250 41 H 3.896250 3.817420 2.725966 3.863405 3.813678 42 H 5.308295 6.106766 5.435010 6.196063 6.113837 43 H 4.822968 5.055539 4.699003 5.121378 5.408940 44 H 2.753689 1.090320 2.188973 2.799424 4.221430 45 H 3.315531 1.090387 2.181615 2.766231 4.198759 46 H 5.991936 4.212370 2.774559 2.168187 1.091935 47 H 6.777079 4.714016 3.508659 2.171748 1.092258 48 H 5.776133 4.243132 2.823562 2.173774 1.092431 16 17 18 19 20 16 C 0.000000 17 C 2.431972 0.000000 18 C 2.224675 1.366062 0.000000 19 C 7.732358 6.612000 5.701788 0.000000 20 C 3.594331 2.536772 1.474572 4.227320 0.000000 21 C 4.715053 3.035106 2.503820 3.719416 1.400305 22 C 5.970520 4.411041 3.775224 2.453523 2.420507 23 C 6.313835 5.201423 4.266438 1.435364 2.791958 24 C 5.535252 4.937223 3.763951 2.454233 2.420619 25 C 4.152896 3.754957 2.486321 3.720256 1.400052 26 C 3.864689 6.238142 5.735458 10.233671 6.730782 27 C 4.874819 7.232228 6.540077 10.473908 7.344740 28 C 6.135180 8.530276 7.897424 11.808480 8.728328 29 C 6.589331 8.992205 8.542923 12.851757 9.523295 30 C 5.884140 8.219923 7.950050 12.666197 9.065692 31 C 4.536819 6.852181 6.591300 11.424720 7.732048 32 H 6.800266 7.994610 7.071186 8.779215 7.124480 33 H 5.679205 7.593500 7.154027 11.157004 7.994018 34 H 2.444534 4.178050 3.152080 7.046650 3.744852 35 H 2.120646 4.264614 4.324667 9.785053 5.694110 36 H 3.491039 1.079833 2.207927 6.606489 2.937210 37 H 4.821000 2.755157 2.729438 4.584965 2.161048 38 H 6.857884 5.077717 4.649060 2.674544 3.403737 39 H 6.177038 5.873621 4.632859 2.675884 3.403971 40 H 3.774190 4.019951 2.684730 4.594542 2.150556 41 H 4.889157 7.128348 6.264037 9.716980 6.883481 42 H 7.655784 10.061612 9.621903 13.869304 10.595819 43 H 6.532012 8.783052 8.652086 13.556636 9.841539 44 H 3.335236 5.061134 4.902361 9.721327 6.000606 45 H 2.570059 3.906830 3.460822 7.959901 4.360462 46 H 2.769697 4.810864 4.216803 8.619155 5.124931 47 H 2.702606 4.513378 4.439038 9.503885 5.641128 48 H 3.441250 5.721999 5.422818 10.270121 6.553560 21 22 23 24 25 21 C 0.000000 22 C 1.385326 0.000000 23 C 2.407774 1.399983 0.000000 24 C 2.789292 2.426830 1.399229 0.000000 25 C 2.414885 2.789340 2.407634 1.385798 0.000000 26 C 7.984651 9.018489 8.973765 7.881706 6.682301 27 C 8.658381 9.558250 9.313725 8.108024 7.034968 28 C 10.042345 10.941341 10.673969 9.449158 8.401909 29 C 10.797788 11.795421 11.655541 10.487983 9.360712 30 C 10.273825 11.371516 11.394684 10.322142 9.105978 31 C 8.917047 10.039901 10.123352 9.100799 7.851395 32 H 7.876904 8.294405 8.006614 7.258978 6.787924 33 H 8.992356 9.941458 9.994046 9.105670 8.066231 34 H 5.064455 5.950565 5.791358 4.682731 3.499046 35 H 6.785613 8.053791 8.380487 7.531541 6.160082 36 H 2.941441 4.259272 5.268201 5.276323 4.276991 37 H 1.084508 2.133639 3.386185 3.873547 3.402336 38 H 2.147074 1.083990 2.157474 3.408459 3.873300 39 H 3.873420 3.408671 2.156814 1.084138 2.147656 40 H 3.395744 3.872909 3.391301 2.142977 1.083588 41 H 8.217846 9.003835 8.626907 7.366669 6.393737 42 H 11.875947 12.861891 12.693844 11.507041 10.402310 43 H 11.001328 12.150411 12.257284 11.232194 9.984273 44 H 6.932694 8.081772 8.403658 7.656045 6.435845 45 H 5.278872 6.361964 6.654633 5.954408 4.784743 46 H 6.482809 7.472770 7.346501 6.188094 4.955042 47 H 6.845606 8.005845 8.151815 7.179984 5.862046 48 H 7.857880 8.962124 8.957183 7.845133 6.561708 26 27 28 29 30 26 C 0.000000 27 C 1.394046 0.000000 28 C 2.407067 1.385660 0.000000 29 C 2.825145 2.428454 1.385397 0.000000 30 C 2.443257 2.785827 2.381671 1.390057 0.000000 31 C 1.394747 2.378625 2.721342 2.393491 1.384298 32 H 5.551979 5.496585 6.264035 7.012486 7.056400 33 H 2.996486 3.492178 3.855768 3.821525 3.361885 34 H 3.200455 3.615558 5.000680 5.882605 5.639451 35 H 2.768811 4.044925 5.008457 5.071623 4.122537 36 H 7.292984 8.308019 9.601303 10.033679 9.217513 37 H 8.283498 9.098392 10.467760 11.108178 10.459503 38 H 9.989278 10.574334 11.957593 12.780453 12.310315 39 H 8.109245 8.150442 9.438295 10.570412 10.546551 40 H 5.879168 6.115694 7.462199 8.471779 8.308976 41 H 2.145621 1.081558 2.146234 3.402718 3.867276 42 H 3.908211 3.404012 2.146886 1.083269 2.162587 43 H 3.410020 3.868707 3.378380 2.162452 1.083392 44 H 2.758865 4.006684 4.943592 4.996520 4.060819 45 H 3.462688 4.471665 5.692096 6.120399 5.428774 46 H 3.333579 3.667621 4.768837 5.488217 5.270411 47 H 4.018453 4.738097 5.671720 6.012527 5.462277 48 H 2.677661 3.201349 3.962496 4.293988 3.912224 31 32 33 34 35 31 C 0.000000 32 H 6.372277 0.000000 33 H 2.910831 4.166141 0.000000 34 H 4.437899 5.000658 4.899929 0.000000 35 H 2.847669 7.129700 4.708451 3.496808 0.000000 36 H 7.851840 8.807533 8.528250 5.216894 5.211070 37 H 9.080682 8.344685 9.172647 5.595676 6.795840 38 H 10.964623 9.040492 10.775527 6.971785 8.919776 39 H 9.401870 7.299406 9.379449 4.972436 8.071201 40 H 7.111804 6.440240 7.491149 2.724937 5.623164 41 H 3.366321 5.175379 4.089799 3.175758 4.520634 42 H 3.386776 7.766353 4.584723 6.936183 6.080049 43 H 2.135272 7.838618 3.877845 6.560126 4.598784 44 H 2.819966 5.166395 2.725181 3.610510 2.558776 45 H 4.112511 4.597549 3.808879 2.505830 3.081308 46 H 4.278072 7.380254 6.136689 2.667520 3.061820 47 H 4.465310 8.583417 6.730649 3.905386 2.514563 48 H 3.109727 7.832015 5.602120 3.761840 2.476771 36 37 38 39 40 36 H 0.000000 37 H 2.339093 0.000000 38 H 4.725987 2.458405 0.000000 39 H 6.286469 4.957635 4.303203 0.000000 40 H 4.742067 4.297757 4.956876 2.473401 0.000000 41 H 8.204005 8.769912 10.043165 7.306186 5.427403 42 H 11.099430 12.191416 13.851090 11.548500 9.494041 43 H 9.732284 11.102898 13.056659 11.509178 9.229783 44 H 5.953417 6.936131 8.876727 8.183692 6.023869 45 H 4.815010 5.390568 7.176068 6.530264 4.497661 46 H 5.820749 6.916279 8.499290 6.411529 4.068677 47 H 5.404849 7.031769 8.939342 7.592728 5.190782 48 H 6.720149 8.135915 9.952146 8.108718 5.720133 41 42 43 44 45 41 H 0.000000 42 H 4.287206 0.000000 43 H 4.950233 2.519960 0.000000 44 H 4.490548 5.994141 4.535309 0.000000 45 H 4.541142 7.175209 6.083376 1.771428 0.000000 46 H 3.491123 6.449934 6.111809 4.752096 4.403256 47 H 4.891094 6.934889 6.053571 4.901472 4.854927 48 H 3.544597 5.196954 4.618259 4.424356 4.759161 46 47 48 46 H 0.000000 47 H 1.776464 0.000000 48 H 1.774446 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324994 0.0735617 0.0658159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.8532518186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3130.8106220413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.041767 -0.015656 0.020249 Rot= 0.999999 0.000638 0.000488 -0.000783 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2797 2678. Error on total polarization charges = 0.00960 SCF Done: E(RwB97XD) = -1794.99523367 A.U. after 11 cycles NFock= 11 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 0.000874561 -0.000425048 -0.000439921 2 9 0.000093114 -0.000518743 -0.000007201 3 9 0.000833881 -0.000284758 -0.000468258 4 8 0.002561827 0.002077511 -0.002914370 5 7 0.002469019 0.000764531 0.000789231 6 7 -0.000320301 -0.001312864 0.001248727 7 7 0.000651667 0.001254303 -0.000611514 8 7 -0.001068223 -0.001133795 0.001292125 9 7 -0.000145964 -0.000177291 0.000163907 10 6 -0.002370354 -0.000026444 -0.001433102 11 6 0.000102263 -0.000349470 0.000659160 12 6 -0.000334211 -0.000062243 -0.000432830 13 6 -0.000290843 0.000204152 0.000119203 14 6 0.000539955 -0.000021939 -0.000563417 15 6 -0.000240290 0.000011189 -0.000100617 16 6 -0.002344969 0.001080626 0.000164615 17 6 0.000450600 0.000042513 -0.000205084 18 6 0.000134837 -0.000247398 0.000736479 19 6 0.000461056 0.000284826 -0.000251729 20 6 0.000207206 -0.000103813 -0.000002024 21 6 -0.000125075 0.000086870 -0.000312774 22 6 0.000407679 -0.000207368 0.000054588 23 6 -0.000550996 0.000015708 0.000092124 24 6 0.000328407 -0.000195569 0.000243459 25 6 -0.000444421 0.000289339 0.000079393 26 6 -0.000112060 -0.000524017 0.000237778 27 6 -0.000088898 -0.000165064 0.000146564 28 6 -0.001252116 0.000453195 0.000864072 29 6 0.000472847 -0.000129891 -0.000281448 30 6 -0.000077361 -0.000048444 0.000130329 31 6 -0.000600034 -0.000247950 0.000241711 32 1 -0.000210359 -0.000065538 -0.000085345 33 1 0.000363086 0.000259765 0.000007538 34 1 -0.000531448 -0.001103250 0.001367641 35 1 -0.000143071 0.000223097 -0.000192483 36 1 -0.000020450 0.000058107 -0.000102920 37 1 0.000016895 -0.000049260 -0.000011434 38 1 0.000005227 -0.000003898 -0.000079028 39 1 -0.000094005 0.000026543 0.000036711 40 1 0.000077761 -0.000131729 0.000040178 41 1 0.000067971 -0.000102795 0.000063468 42 1 -0.000113461 0.000033830 0.000048924 43 1 0.000025019 0.000014638 -0.000042871 44 1 0.000331084 0.000395134 -0.000107278 45 1 0.000159965 0.000097676 -0.000231444 46 1 -0.000047567 0.000007658 -0.000007604 47 1 -0.000086538 -0.000089065 -0.000017026 48 1 -0.000022913 0.000046430 0.000073796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914370 RMS 0.000674238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002957505 RMS 0.000589082 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.63D-04 DEPred=-3.65D-04 R= 4.48D-01 Trust test= 4.48D-01 RLast= 2.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00262 0.00299 0.00467 0.00709 Eigenvalues --- 0.01041 0.01102 0.01266 0.01366 0.01484 Eigenvalues --- 0.01607 0.01633 0.01704 0.01711 0.01797 Eigenvalues --- 0.02024 0.02101 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02231 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02460 0.02519 0.02553 0.04231 0.04396 Eigenvalues --- 0.04650 0.05165 0.05385 0.05584 0.05612 Eigenvalues --- 0.05807 0.06576 0.07274 0.09451 0.12641 Eigenvalues --- 0.15326 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16401 Eigenvalues --- 0.17273 0.17529 0.18707 0.21977 0.22119 Eigenvalues --- 0.22383 0.22866 0.23408 0.23530 0.23671 Eigenvalues --- 0.23845 0.24391 0.24540 0.24722 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26097 0.27279 0.28933 0.29014 Eigenvalues --- 0.30698 0.31225 0.32814 0.33976 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34681 0.35043 Eigenvalues --- 0.35286 0.35411 0.35504 0.35520 0.35556 Eigenvalues --- 0.35571 0.35616 0.35808 0.35891 0.36029 Eigenvalues --- 0.36180 0.38427 0.40112 0.41966 0.42595 Eigenvalues --- 0.43170 0.43278 0.44809 0.45835 0.46013 Eigenvalues --- 0.46806 0.46852 0.46941 0.47132 0.47500 Eigenvalues --- 0.47925 0.48106 0.48261 0.49668 0.51810 Eigenvalues --- 0.52590 0.53654 0.54030 0.56329 0.59182 Eigenvalues --- 0.62088 0.64292 1.28232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.77857312D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63700 0.36300 Iteration 1 RMS(Cart)= 0.05938134 RMS(Int)= 0.00064229 Iteration 2 RMS(Cart)= 0.00116986 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28038 -0.00088 0.00058 -0.00318 -0.00259 3.27779 R2 3.24694 0.00013 0.00082 -0.00193 -0.00112 3.24582 R3 2.56118 -0.00022 0.00102 -0.00285 -0.00184 2.55935 R4 2.53762 0.00100 -0.00213 0.00653 0.00440 2.54202 R5 2.65088 0.00078 -0.00183 0.00576 0.00392 2.65480 R6 1.83707 0.00178 -0.00088 0.00437 0.00349 1.84056 R7 2.55677 -0.00100 -0.00099 0.00135 0.00036 2.55714 R8 2.54168 0.00028 0.00188 -0.00444 -0.00256 2.53912 R9 2.73316 0.00083 -0.00219 0.00692 0.00473 2.73789 R10 2.49390 0.00005 -0.00019 0.00053 0.00033 2.49423 R11 2.56948 -0.00011 -0.00023 0.00044 0.00021 2.56968 R12 2.49622 -0.00078 -0.00260 0.00584 0.00324 2.49946 R13 2.46014 0.00112 -0.00043 0.00223 0.00180 2.46194 R14 2.60733 0.00016 -0.00038 0.00121 0.00082 2.60815 R15 2.19159 0.00007 -0.00041 0.00108 0.00067 2.19226 R16 2.04266 -0.00023 -0.00043 0.00069 0.00026 2.04291 R17 2.04202 -0.00014 0.00015 -0.00062 -0.00047 2.04155 R18 2.93619 0.00062 0.00010 0.00118 0.00128 2.93747 R19 2.06041 0.00000 0.00074 -0.00187 -0.00113 2.05927 R20 2.06053 -0.00026 0.00031 -0.00128 -0.00097 2.05956 R21 2.95360 0.00193 0.00110 0.00184 0.00294 2.95655 R22 2.88643 -0.00145 -0.00089 -0.00082 -0.00171 2.88471 R23 2.90125 0.00006 0.00001 0.00010 0.00011 2.90137 R24 2.84540 0.00182 0.00020 0.00315 0.00335 2.84875 R25 2.06385 0.00028 0.00054 -0.00085 -0.00031 2.06353 R26 2.06346 -0.00004 -0.00022 0.00048 0.00026 2.06372 R27 2.06407 0.00012 0.00038 -0.00074 -0.00037 2.06370 R28 2.06440 -0.00006 -0.00005 0.00004 -0.00002 2.06438 R29 2.58148 -0.00052 -0.00012 -0.00038 -0.00051 2.58097 R30 2.04059 -0.00009 -0.00017 0.00028 0.00011 2.04070 R31 2.78654 0.00019 0.00004 0.00024 0.00028 2.78682 R32 2.71244 0.00012 0.00071 -0.00161 -0.00090 2.71154 R33 2.64619 -0.00016 -0.00084 0.00192 0.00108 2.64727 R34 2.64572 -0.00018 -0.00095 0.00218 0.00123 2.64694 R35 2.61789 0.00026 0.00010 0.00007 0.00018 2.61806 R36 2.04942 -0.00004 0.00028 -0.00078 -0.00050 2.04892 R37 2.64558 -0.00033 -0.00080 0.00157 0.00077 2.64636 R38 2.04844 -0.00008 0.00007 -0.00031 -0.00024 2.04820 R39 2.64416 -0.00019 -0.00064 0.00137 0.00073 2.64489 R40 2.61878 0.00028 0.00021 -0.00014 0.00006 2.61884 R41 2.04872 -0.00010 -0.00002 -0.00013 -0.00015 2.04857 R42 2.04769 -0.00003 0.00004 -0.00017 -0.00012 2.04756 R43 2.63436 -0.00046 -0.00050 0.00059 0.00010 2.63446 R44 2.63569 -0.00038 -0.00011 -0.00028 -0.00038 2.63531 R45 2.61852 -0.00023 0.00011 -0.00061 -0.00050 2.61802 R46 2.04385 0.00013 0.00007 0.00006 0.00013 2.04398 R47 2.61802 -0.00007 0.00010 -0.00032 -0.00022 2.61780 R48 2.62683 0.00025 0.00016 -0.00004 0.00012 2.62695 R49 2.04708 -0.00005 -0.00005 0.00003 -0.00001 2.04707 R50 2.61594 0.00000 -0.00022 0.00058 0.00036 2.61630 R51 2.04731 0.00001 0.00011 -0.00028 -0.00016 2.04715 A1 1.56223 0.00068 -0.00028 0.00233 0.00205 1.56428 A2 1.86244 -0.00009 0.00323 -0.00861 -0.00537 1.85706 A3 1.91003 0.00082 0.00098 -0.00039 0.00059 1.91062 A4 2.10913 -0.00061 -0.00251 0.00500 0.00248 2.11161 A5 2.26129 -0.00020 0.00148 -0.00413 -0.00265 2.25864 A6 1.79286 -0.00167 -0.00296 0.00302 0.00006 1.79292 A7 1.78966 -0.00145 -0.00192 0.00097 -0.00095 1.78870 A8 1.95625 0.00102 0.00113 0.00000 0.00113 1.95738 A9 2.00402 0.00192 0.00338 -0.00328 0.00009 2.00411 A10 2.12573 -0.00101 -0.00166 0.00136 -0.00030 2.12543 A11 2.15342 -0.00091 -0.00172 0.00191 0.00019 2.15361 A12 1.92818 0.00039 0.00051 -0.00029 0.00022 1.92840 A13 2.14258 0.00023 0.00043 0.00007 0.00050 2.14308 A14 2.21241 -0.00062 -0.00094 0.00018 -0.00077 2.21164 A15 1.95129 0.00136 0.00126 0.00078 0.00204 1.95332 A16 1.90662 -0.00062 0.00124 -0.00400 -0.00276 1.90386 A17 1.85943 -0.00060 -0.00243 0.00224 -0.00019 1.85924 A18 1.92923 0.00008 -0.00107 0.00552 0.00445 1.93368 A19 1.91905 -0.00052 -0.00020 -0.00230 -0.00250 1.91655 A20 1.89623 0.00026 0.00119 -0.00251 -0.00132 1.89491 A21 1.91553 -0.00078 0.00135 -0.00277 -0.00142 1.91412 A22 1.92131 0.00205 0.00262 0.00571 0.00834 1.92965 A23 1.87179 -0.00071 -0.00254 0.00060 -0.00193 1.86986 A24 1.91418 0.00003 0.00144 -0.00162 -0.00017 1.91401 A25 1.90724 0.00126 -0.00068 0.00280 0.00210 1.90934 A26 1.93334 -0.00186 -0.00229 -0.00469 -0.00698 1.92636 A27 1.94184 -0.00073 -0.00039 0.00224 0.00181 1.94365 A28 1.91776 0.00296 0.00366 0.00749 0.01114 1.92890 A29 1.88975 -0.00093 -0.00176 -0.00337 -0.00511 1.88464 A30 1.91709 -0.00112 -0.00040 0.00147 0.00102 1.91811 A31 1.90484 0.00058 -0.00014 -0.00419 -0.00433 1.90051 A32 1.89162 -0.00076 -0.00106 -0.00397 -0.00501 1.88661 A33 1.92142 0.00003 -0.00118 0.00317 0.00199 1.92341 A34 1.92600 0.00008 0.00134 -0.00310 -0.00176 1.92423 A35 1.92862 -0.00011 -0.00038 0.00046 0.00008 1.92870 A36 1.89970 -0.00004 0.00046 -0.00121 -0.00075 1.89894 A37 1.89630 0.00004 -0.00078 0.00211 0.00133 1.89763 A38 1.89110 0.00000 0.00054 -0.00144 -0.00091 1.89019 A39 1.98569 -0.00116 -0.00050 -0.00149 -0.00202 1.98367 A40 2.14192 -0.00071 -0.00144 0.00172 0.00024 2.14217 A41 2.15557 0.00187 0.00191 -0.00023 0.00164 2.15721 A42 1.92539 0.00016 0.00037 -0.00078 -0.00042 1.92497 A43 2.11214 -0.00016 0.00062 -0.00202 -0.00139 2.11074 A44 2.24544 0.00000 -0.00102 0.00282 0.00180 2.24724 A45 1.99512 -0.00070 -0.00072 -0.00004 -0.00077 1.99435 A46 2.08068 0.00045 0.00034 0.00033 0.00068 2.08136 A47 2.20733 0.00024 0.00036 -0.00027 0.00010 2.20743 A48 2.11381 -0.00012 0.00046 -0.00149 -0.00103 2.11278 A49 2.08959 0.00028 0.00026 0.00004 0.00030 2.08989 A50 2.07978 -0.00016 -0.00072 0.00145 0.00073 2.08051 A51 2.10604 0.00008 0.00044 -0.00091 -0.00047 2.10557 A52 2.09991 -0.00003 -0.00098 0.00242 0.00144 2.10134 A53 2.07709 -0.00004 0.00052 -0.00146 -0.00094 2.07615 A54 2.08811 0.00004 0.00082 -0.00201 -0.00119 2.08693 A55 2.09982 -0.00003 0.00093 -0.00244 -0.00151 2.09831 A56 2.09521 -0.00001 -0.00175 0.00445 0.00270 2.09791 A57 2.09154 0.00013 0.00063 -0.00126 -0.00063 2.09092 A58 2.09346 -0.00009 0.00111 -0.00306 -0.00195 2.09151 A59 2.09818 -0.00004 -0.00174 0.00432 0.00258 2.10075 A60 2.08827 0.00000 0.00131 -0.00336 -0.00205 2.08622 A61 2.09504 0.00000 -0.00173 0.00442 0.00269 2.09773 A62 2.09988 0.00000 0.00042 -0.00107 -0.00065 2.09923 A63 2.10593 0.00008 -0.00011 0.00053 0.00042 2.10635 A64 2.08434 0.00009 -0.00098 0.00292 0.00194 2.08628 A65 2.09290 -0.00018 0.00109 -0.00345 -0.00236 2.09054 A66 2.09970 0.00002 -0.00101 0.00276 0.00173 2.10143 A67 2.13984 -0.00053 0.00014 -0.00155 -0.00143 2.13841 A68 2.04312 0.00052 0.00083 -0.00081 -0.00001 2.04311 A69 2.09406 -0.00030 -0.00009 -0.00076 -0.00085 2.09321 A70 2.08783 0.00013 -0.00074 0.00226 0.00153 2.08935 A71 2.10128 0.00018 0.00081 -0.00148 -0.00067 2.10061 A72 2.07046 -0.00018 0.00082 -0.00259 -0.00176 2.06870 A73 2.07620 -0.00001 -0.00017 0.00040 0.00023 2.07642 A74 2.13652 0.00019 -0.00065 0.00219 0.00154 2.13806 A75 2.06319 -0.00010 0.00059 -0.00164 -0.00105 2.06214 A76 2.10039 0.00017 -0.00120 0.00359 0.00240 2.10279 A77 2.11960 -0.00007 0.00061 -0.00196 -0.00135 2.11825 A78 2.08125 -0.00010 -0.00010 0.00009 -0.00001 2.08123 A79 2.11920 0.00000 0.00072 -0.00196 -0.00124 2.11796 A80 2.08274 0.00010 -0.00062 0.00187 0.00125 2.08399 A81 2.08411 -0.00028 0.00062 -0.00227 -0.00165 2.08246 A82 2.05078 0.00050 -0.00003 0.00139 0.00135 2.05213 A83 2.14823 -0.00021 -0.00058 0.00092 0.00034 2.14857 A84 3.14569 -0.00039 -0.00220 -0.00984 -0.01203 3.13366 A85 3.13681 0.00036 0.00290 0.00688 0.00977 3.14658 D1 -0.00387 0.00021 0.00093 0.00771 0.00863 0.00476 D2 3.13787 -0.00025 -0.00302 -0.00540 -0.00842 3.12945 D3 0.01027 -0.00014 -0.00058 -0.00527 -0.00586 0.00441 D4 -3.11059 -0.00006 0.00108 -0.00631 -0.00524 -3.11583 D5 1.21327 0.00033 -0.01745 0.05958 0.04212 1.25539 D6 -0.89522 -0.00051 -0.02182 0.05973 0.03792 -0.85731 D7 -2.99990 0.00099 -0.01900 0.06175 0.04275 -2.95715 D8 0.00665 -0.00002 0.00055 -0.00269 -0.00214 0.00451 D9 3.07615 0.00009 -0.00002 0.00341 0.00341 3.07956 D10 -0.00717 -0.00006 -0.00117 0.00246 0.00130 -0.00587 D11 3.14016 0.00008 -0.00269 0.00989 0.00720 -3.13583 D12 -3.06846 -0.00016 -0.00032 -0.00485 -0.00516 -3.07361 D13 0.07887 -0.00003 -0.00184 0.00258 0.00075 0.07962 D14 -1.60723 0.00036 -0.00403 0.02073 0.01670 -1.59053 D15 2.53496 -0.00022 -0.00439 0.01600 0.01162 2.54658 D16 0.48967 0.00012 -0.00509 0.01979 0.01469 0.50436 D17 1.44614 0.00053 -0.00480 0.02849 0.02369 1.46983 D18 -0.69485 -0.00004 -0.00516 0.02377 0.01861 -0.67624 D19 -2.74015 0.00030 -0.00586 0.02755 0.02169 -2.71846 D20 -0.00421 0.00009 0.00020 0.00216 0.00237 -0.00185 D21 3.13097 0.00001 0.00001 0.00039 0.00040 3.13137 D22 0.00011 -0.00011 -0.00087 -0.00076 -0.00163 -0.00152 D23 -3.13496 -0.00003 -0.00067 0.00105 0.00038 -3.13458 D24 0.00424 0.00009 0.00118 -0.00104 0.00014 0.00437 D25 3.13981 -0.00005 0.00278 -0.00884 -0.00605 3.13376 D26 -0.00369 -0.00021 -0.00100 -0.00787 -0.00886 -0.01255 D27 3.13776 0.00025 0.00301 0.00536 0.00836 -3.13707 D28 0.01206 0.00009 0.00054 0.00369 0.00423 0.01629 D29 -3.13973 0.00009 -0.00045 0.00575 0.00530 -3.13443 D30 0.96952 -0.00119 -0.02371 0.01045 -0.01327 0.95625 D31 3.08231 0.00087 -0.01867 0.01472 -0.00395 3.07836 D32 -1.07847 -0.00061 -0.02102 0.00969 -0.01134 -1.08981 D33 3.09757 -0.00099 -0.02201 0.00976 -0.01225 3.08533 D34 -1.07282 0.00107 -0.01697 0.01403 -0.00293 -1.07575 D35 1.04958 -0.00041 -0.01932 0.00900 -0.01032 1.03926 D36 -1.09211 -0.00095 -0.02134 0.00866 -0.01268 -1.10479 D37 1.02069 0.00111 -0.01630 0.01294 -0.00336 1.01732 D38 -3.14010 -0.00037 -0.01865 0.00790 -0.01075 3.13233 D39 -1.03818 0.00038 0.00659 0.02405 0.03064 -1.00754 D40 1.08881 0.00050 0.00834 0.03252 0.04088 1.12969 D41 -3.13139 0.00071 0.00811 0.03001 0.03812 -3.09327 D42 3.13570 0.00003 0.00229 0.02490 0.02718 -3.12030 D43 -1.02049 0.00014 0.00404 0.03337 0.03742 -0.98307 D44 1.04249 0.00035 0.00380 0.03086 0.03467 1.07716 D45 1.02904 -0.00037 0.00367 0.02547 0.02912 1.05816 D46 -3.12716 -0.00025 0.00542 0.03394 0.03937 -3.08779 D47 -1.06417 -0.00004 0.00519 0.03143 0.03661 -1.02756 D48 -0.01933 0.00025 -0.00854 -0.03113 -0.03967 -0.05900 D49 -3.12486 0.00002 -0.00711 -0.04469 -0.05179 3.10653 D50 2.05605 -0.00040 -0.00875 -0.03256 -0.04131 2.01474 D51 -1.04949 -0.00063 -0.00731 -0.04612 -0.05343 -1.10292 D52 -2.11636 -0.00072 -0.00885 -0.03573 -0.04458 -2.16094 D53 1.06129 -0.00096 -0.00741 -0.04929 -0.05670 1.00459 D54 1.00126 0.00123 -0.00089 0.01395 0.01306 1.01433 D55 3.09853 0.00125 -0.00022 0.01250 0.01228 3.11081 D56 -1.09346 0.00123 0.00107 0.00900 0.01007 -1.08339 D57 -1.12612 -0.00125 -0.00499 0.00199 -0.00299 -1.12911 D58 0.97115 -0.00123 -0.00432 0.00054 -0.00377 0.96737 D59 3.06234 -0.00125 -0.00303 -0.00296 -0.00598 3.05636 D60 3.08550 -0.00001 -0.00339 0.00847 0.00509 3.09059 D61 -1.10041 0.00002 -0.00272 0.00702 0.00430 -1.09611 D62 0.99078 0.00000 -0.00143 0.00352 0.00209 0.99287 D63 2.38567 0.00003 -0.00870 0.01520 0.00649 2.39216 D64 -0.75577 -0.00048 -0.01306 0.00081 -0.01226 -0.76803 D65 -1.75584 0.00032 -0.00702 0.02393 0.01692 -1.73892 D66 1.38591 -0.00018 -0.01137 0.00954 -0.00183 1.38408 D67 0.32385 -0.00008 -0.00804 0.01733 0.00929 0.33314 D68 -2.81759 -0.00059 -0.01240 0.00294 -0.00946 -2.82705 D69 -0.01472 0.00007 0.00017 0.00215 0.00231 -0.01240 D70 3.13795 0.00007 0.00124 -0.00009 0.00115 3.13910 D71 3.10412 -0.00002 -0.00162 0.00321 0.00158 3.10570 D72 -0.02640 -0.00002 -0.00055 0.00097 0.00042 -0.02598 D73 2.82465 0.00000 -0.00053 0.00162 0.00109 2.82574 D74 -0.31547 0.00000 -0.00117 0.00327 0.00210 -0.31337 D75 -0.32850 -0.00001 -0.00165 0.00395 0.00229 -0.32621 D76 2.81457 -0.00001 -0.00230 0.00560 0.00330 2.81786 D77 3.13011 0.00003 -0.00098 0.00348 0.00250 3.13260 D78 -0.03049 0.00003 -0.00226 0.00664 0.00438 -0.02611 D79 -0.01295 0.00003 -0.00034 0.00184 0.00150 -0.01146 D80 3.10964 0.00003 -0.00162 0.00500 0.00338 3.11301 D81 -3.13399 -0.00003 0.00111 -0.00370 -0.00259 -3.13658 D82 0.00182 -0.00005 0.00152 -0.00533 -0.00382 -0.00199 D83 0.00905 -0.00003 0.00048 -0.00208 -0.00160 0.00745 D84 -3.13832 -0.00005 0.00088 -0.00371 -0.00283 -3.14115 D85 0.00777 -0.00001 -0.00017 0.00023 0.00006 0.00783 D86 3.13960 -0.00002 -0.00050 0.00080 0.00030 3.13990 D87 -3.11507 0.00000 0.00112 -0.00293 -0.00182 -3.11688 D88 0.01677 -0.00001 0.00078 -0.00236 -0.00158 0.01519 D89 3.13963 -0.00004 0.00054 -0.00261 -0.00206 3.13757 D90 0.00142 -0.00002 0.00055 -0.00210 -0.00155 -0.00013 D91 0.00777 -0.00003 0.00086 -0.00314 -0.00228 0.00549 D92 -3.13044 -0.00001 0.00086 -0.00263 -0.00176 -3.13220 D93 3.13972 0.00004 -0.00041 0.00236 0.00195 -3.14151 D94 0.00133 0.00004 -0.00093 0.00348 0.00255 0.00387 D95 -0.00526 0.00003 -0.00041 0.00186 0.00145 -0.00382 D96 3.13953 0.00002 -0.00093 0.00297 0.00204 3.14157 D97 -0.00004 0.00000 -0.00011 0.00025 0.00014 0.00010 D98 -3.13583 0.00002 -0.00051 0.00187 0.00136 -3.13447 D99 3.13834 0.00001 0.00042 -0.00086 -0.00044 3.13790 D100 0.00256 0.00003 0.00002 0.00076 0.00077 0.00333 D101 -3.10713 -0.00001 0.00121 -0.00530 -0.00411 -3.11123 D102 0.02775 -0.00009 -0.00131 -0.00129 -0.00260 0.02514 D103 0.00035 0.00019 -0.00016 0.00750 0.00734 0.00770 D104 3.13523 0.00011 -0.00267 0.01152 0.00885 -3.13911 D105 -0.02472 -0.00013 -0.00170 0.00280 0.00109 -0.02362 D106 3.10442 0.00006 -0.00125 0.00674 0.00548 3.10990 D107 -3.13135 -0.00034 -0.00027 -0.01041 -0.01069 3.14115 D108 -0.00221 -0.00015 0.00018 -0.00648 -0.00630 -0.00851 D109 3.14022 -0.00008 0.00047 -0.00385 -0.00338 3.13684 D110 0.00171 -0.00010 0.00007 -0.00376 -0.00369 -0.00198 D111 0.00540 0.00000 0.00301 -0.00791 -0.00490 0.00050 D112 -3.13311 -0.00002 0.00262 -0.00782 -0.00521 -3.13832 D113 -3.14043 -0.00006 -0.00039 -0.00142 -0.00182 3.14094 D114 -0.00005 0.00001 -0.00069 0.00206 0.00137 0.00132 D115 -0.00193 -0.00004 0.00001 -0.00151 -0.00151 -0.00344 D116 3.13846 0.00004 -0.00029 0.00196 0.00168 3.14013 D117 0.00009 0.00008 0.00001 0.00269 0.00270 0.00279 D118 3.14087 0.00011 0.00020 0.00329 0.00348 -3.13883 D119 -3.14028 0.00000 0.00031 -0.00083 -0.00052 -3.14079 D120 0.00050 0.00003 0.00050 -0.00023 0.00027 0.00077 D121 3.13137 0.00020 0.00035 0.00522 0.00557 3.13693 D122 0.00201 0.00002 -0.00010 0.00138 0.00127 0.00328 D123 -0.00943 0.00017 0.00016 0.00464 0.00480 -0.00463 D124 -3.13879 -0.00001 -0.00029 0.00079 0.00050 -3.13828 Item Value Threshold Converged? Maximum Force 0.002958 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.278493 0.000006 NO RMS Displacement 0.059271 0.000004 NO Predicted change in Energy=-2.614422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996820 7.880889 6.633240 2 9 0 -2.046666 10.757231 2.875462 3 9 0 2.372581 9.613779 -0.045637 4 8 0 1.092721 8.348143 4.399537 5 7 0 1.165978 11.107493 5.093906 6 7 0 2.214386 10.818842 5.899273 7 7 0 2.752938 12.483685 4.472145 8 7 0 -0.503921 7.350690 6.479384 9 7 0 3.757196 4.372707 12.055614 10 6 0 3.137922 11.668410 5.490092 11 6 0 1.507880 12.096138 4.250660 12 6 0 -0.059244 10.337015 5.159451 13 6 0 -0.045104 9.139193 4.168836 14 6 0 -1.348481 8.292483 4.347901 15 6 0 -1.361027 7.079358 3.406929 16 6 0 -1.488904 7.834609 5.777294 17 6 0 -2.221728 7.211679 8.012223 18 6 0 -0.896865 7.001399 7.755500 19 6 0 2.975328 4.820555 11.324909 20 6 0 0.099385 6.444059 8.689130 21 6 0 -0.135478 6.425433 10.070053 22 6 0 0.801842 5.890104 10.938523 23 6 0 1.998977 5.371667 10.429416 24 6 0 2.250106 5.392441 9.052673 25 6 0 1.302808 5.926281 8.193507 26 6 0 0.054904 9.664820 2.739153 27 6 0 1.177599 9.384991 1.961491 28 6 0 1.274446 9.896996 0.677826 29 6 0 0.286782 10.689405 0.116033 30 6 0 -0.841081 10.970730 0.878411 31 6 0 -0.936001 10.457476 2.160740 32 1 0 4.117923 11.706632 5.944886 33 1 0 0.827040 12.499398 3.515147 34 1 0 0.938723 7.883833 5.241759 35 1 0 -2.201231 8.932233 4.111369 36 1 0 -2.778578 6.995768 8.911924 37 1 0 -1.048661 6.845080 10.476960 38 1 0 0.613851 5.880586 12.005913 39 1 0 3.177785 4.990371 8.661609 40 1 0 1.490203 5.938369 7.126380 41 1 0 1.971352 8.772194 2.366897 42 1 0 0.397068 11.073700 -0.890749 43 1 0 -1.645943 11.582721 0.489546 44 1 0 -0.904784 10.994626 4.959202 45 1 0 -0.140006 9.969483 6.182302 46 1 0 -0.487146 6.450648 3.590450 47 1 0 -2.262626 6.484770 3.568761 48 1 0 -1.346791 7.403895 2.363925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.826700 0.000000 3 F 8.743042 5.419415 0.000000 4 O 4.683172 4.240550 4.795774 0.000000 5 N 5.487204 3.919855 5.486527 2.846319 0.000000 6 N 6.027183 5.225303 6.067879 3.100273 1.353179 7 N 7.675662 5.344740 5.365761 4.456939 2.190647 8 N 2.553298 5.193538 7.481426 2.805342 4.338396 9 N 9.344849 12.598498 13.259950 9.028789 10.026821 10 C 7.299805 5.877627 5.954121 4.049238 2.088098 11 C 6.613420 4.039634 5.036664 3.773856 1.343644 12 C 4.102921 3.056638 5.790491 2.420766 1.448827 13 C 4.045892 2.880472 4.881825 1.404859 2.489313 14 C 2.847666 2.954746 5.907225 2.442383 3.847507 15 C 3.705045 3.778797 5.681842 2.935297 5.045544 16 C 1.734530 4.156134 7.209927 2.970980 4.269331 17 C 1.717615 6.244029 9.581590 5.032755 5.930472 18 C 2.538263 6.264430 8.852771 4.127307 5.310312 19 C 8.188037 11.482931 12.354255 7.996803 9.034641 20 C 3.984677 7.550346 9.566122 4.797172 5.984218 21 C 4.702905 8.612738 10.898765 6.112285 6.955394 22 C 6.076883 9.839505 11.704048 6.991773 7.843040 23 C 6.757598 10.120955 11.307600 6.785289 7.877896 24 C 6.290967 9.241275 10.030650 5.632707 7.036262 25 C 4.974105 7.927083 9.089859 4.505969 6.039139 26 C 5.259215 2.372454 3.623436 2.359572 2.976685 27 C 6.443084 3.621363 2.347103 2.650722 3.574796 28 C 7.601011 4.074236 1.345181 4.035233 4.580266 29 C 7.819450 3.614420 2.352375 4.947672 5.072180 30 C 6.878400 2.342484 3.608713 4.797487 4.670909 31 C 5.557790 1.354348 4.065297 3.684727 3.666647 32 H 8.107385 6.951610 6.581232 4.776965 3.130034 33 H 6.758331 3.420896 4.836804 4.252723 2.131844 34 H 4.174293 4.771617 5.745017 0.973980 3.235041 35 H 2.845719 2.209519 6.218116 3.357726 4.127376 36 H 2.454276 7.150047 10.659565 6.097337 6.858795 37 H 4.431976 8.607190 11.405948 6.616630 7.214573 38 H 6.775232 10.687617 12.738513 8.010937 8.683389 39 H 7.113025 9.696961 9.891430 5.812691 7.361729 40 H 4.914260 7.334929 8.107099 3.660693 5.563804 41 H 6.608997 4.510375 2.586420 2.254648 3.679515 42 H 8.850025 4.500704 2.597737 5.991638 6.033943 43 H 7.298863 2.556288 4.506849 5.766351 5.415983 44 H 4.107843 2.387933 6.139729 3.362607 2.078206 45 H 3.567485 3.897575 6.725091 2.706772 2.045793 46 H 4.195548 4.635727 5.603978 2.598285 5.165211 47 H 3.446625 4.333731 6.658807 3.926920 5.954071 48 H 4.601867 3.463576 4.952101 3.314595 5.242466 6 7 8 9 10 6 N 0.000000 7 N 2.257972 0.000000 8 N 4.444524 6.401858 0.000000 9 N 9.046184 11.149238 7.623637 0.000000 10 C 1.319891 1.359818 5.734494 9.834473 0.000000 11 C 2.201944 1.322656 5.615499 11.208395 2.091932 12 C 2.439033 3.604019 3.295163 9.884091 3.479052 13 C 3.304682 4.371117 2.957683 9.968858 4.274846 14 C 4.635004 5.865429 2.478603 10.041983 5.729686 15 C 5.742743 6.875038 3.201286 10.407782 6.755702 16 C 4.757613 6.427329 1.302805 8.883897 6.015649 17 C 6.095514 8.066815 2.306465 7.756050 7.412789 18 C 5.262920 7.359140 1.380174 6.860123 6.572105 19 C 8.123792 10.282674 6.479650 1.160093 8.998035 20 C 5.603147 7.829521 2.463521 5.385471 6.838156 21 C 6.497638 8.739676 3.726225 4.827944 7.692853 22 C 7.189004 9.439075 4.870548 3.504926 8.278374 23 C 7.088040 9.307972 5.077773 2.594952 8.083506 24 C 6.276228 8.456939 4.247496 3.511244 7.271037 25 C 5.480112 7.677953 2.869046 4.832545 6.606673 26 C 3.997685 4.269503 4.433600 11.336220 4.592063 27 C 4.317056 4.288004 5.232327 11.561515 4.637660 28 C 5.384867 4.824288 6.580603 12.889371 5.456039 29 C 6.097399 5.317620 7.229417 13.946256 6.161815 30 C 5.879456 5.302917 6.677520 13.769819 6.130809 31 C 4.902259 4.801707 5.337555 12.528329 5.398870 32 H 2.100882 2.153128 6.373488 9.552883 1.081064 33 H 3.230024 2.150622 6.088296 12.147777 3.151369 34 H 3.267096 5.004231 1.974127 8.167032 4.384195 35 H 5.123823 6.106289 3.315062 10.927175 6.155818 36 H 6.972923 8.968086 3.349222 7.712301 8.279341 37 H 6.884292 9.072146 4.066079 5.630367 8.103138 38 H 8.014932 10.243744 5.826933 3.486658 9.073354 39 H 6.521481 8.595456 4.887553 3.498071 7.392990 40 H 5.084216 7.175001 2.527802 5.646938 6.182700 41 H 4.089684 4.337985 5.006017 10.789624 4.416254 42 H 7.033633 6.024850 8.306109 14.960016 6.970014 43 H 6.689603 6.001915 7.422429 14.661246 6.920850 44 H 3.262492 3.979127 3.968616 10.767680 4.132711 45 H 2.518864 4.197020 2.660595 9.000438 3.756371 46 H 5.631168 6.904569 3.025937 9.694910 6.631349 47 H 6.652751 7.871402 3.509215 10.617238 7.728360 48 H 6.069805 6.859785 4.201222 11.365194 6.933373 11 12 13 14 15 11 C 0.000000 12 C 2.525132 0.000000 13 C 3.340955 1.554444 0.000000 14 C 4.757736 2.549678 1.564537 0.000000 15 C 5.840427 3.921518 2.560288 1.535336 0.000000 16 C 5.428808 2.947490 2.524606 1.507492 2.491062 17 C 7.205364 4.752091 4.819194 3.918922 4.686902 18 C 6.634988 4.308992 4.261434 3.671864 4.373968 19 C 10.253414 8.812084 8.887239 8.912252 9.305943 20 C 7.323241 5.257271 5.264758 4.935509 5.517070 21 C 8.289924 6.278558 6.495923 6.140054 6.806380 22 C 9.151002 7.342626 7.556623 7.337002 7.925732 23 C 9.145310 7.527515 7.587317 7.531365 7.970016 24 C 8.279479 6.703662 6.569475 6.595070 6.910890 25 C 7.324972 5.524061 5.323311 5.236117 5.597940 26 C 3.210468 2.514502 1.526525 2.537887 3.022482 27 C 3.563663 3.558521 2.535308 3.642747 3.721539 28 C 4.201888 4.696521 3.808232 4.787866 4.725760 29 C 4.534878 5.067542 4.351841 5.131085 5.155357 30 C 4.261012 4.397746 3.849026 4.412236 4.669745 31 C 3.609090 3.126576 2.562034 3.104998 3.625646 32 H 3.135991 4.465588 5.203545 6.639905 7.607350 33 H 1.080343 2.857470 3.532552 4.808795 5.846040 34 H 4.364600 2.649682 1.922240 2.489433 3.050022 35 H 4.877212 2.767670 2.166799 1.091975 2.152980 36 H 8.131106 5.713123 5.879034 4.955497 5.685193 37 H 8.536763 6.438048 6.786937 6.304778 7.080805 38 H 9.978794 8.196759 8.513079 8.265176 8.903917 39 H 8.528598 7.164501 6.912651 7.071004 7.250955 40 H 6.796190 5.061392 4.620553 4.617350 4.823452 41 H 3.848633 3.790824 2.729059 3.895612 3.879705 42 H 5.358486 6.111943 5.434817 6.182683 6.125006 43 H 4.935197 5.086984 4.697945 5.079474 5.373320 44 H 2.745233 1.089720 2.192341 2.805732 4.236393 45 H 3.312013 1.089875 2.180008 2.763651 4.188843 46 H 6.023916 4.212922 2.785355 2.169789 1.092074 47 H 6.794789 4.714338 3.510478 2.170379 1.092065 48 H 5.807414 4.251581 2.821941 2.173880 1.092421 16 17 18 19 20 16 C 0.000000 17 C 2.433101 0.000000 18 C 2.226667 1.365791 0.000000 19 C 7.732394 6.610655 5.700056 0.000000 20 C 3.596537 2.536732 1.474723 4.225416 0.000000 21 C 4.716494 3.034022 2.503717 3.718523 1.400877 22 C 5.972177 4.410415 3.775210 2.453013 2.420760 23 C 6.314557 5.200271 4.265179 1.434885 2.790532 24 C 5.538275 4.938569 3.764948 2.452765 2.421500 25 C 4.156134 3.755991 2.487225 3.718284 1.400701 26 C 3.868245 6.245496 5.758768 10.281585 6.765908 27 C 4.906554 7.272555 6.599655 10.570690 7.421101 28 C 6.155820 8.557309 7.949374 11.917367 8.802530 29 C 6.584284 8.985378 8.565271 12.934859 9.568494 30 C 5.852691 8.180949 7.940595 12.709010 9.076484 31 C 4.501621 6.813820 6.576271 11.447941 7.733008 32 H 6.815948 8.041744 7.110952 8.812957 7.167579 33 H 5.678130 7.581468 7.154050 11.161189 7.997919 34 H 2.486482 4.256255 3.235269 7.108877 3.829073 35 H 2.118370 4.263494 4.325411 9.784570 5.695589 36 H 3.491822 1.079890 2.208663 6.607684 2.938826 37 H 4.822846 2.754163 2.730169 4.583689 2.162213 38 H 6.858242 5.075616 4.648064 2.676566 3.403414 39 H 6.179559 5.874577 4.633362 2.676377 3.404484 40 H 3.780323 4.022993 2.687735 4.591596 2.152274 41 H 4.948055 7.203252 6.356055 9.842226 6.992504 42 H 7.649275 10.051677 9.644456 13.963221 10.644072 43 H 6.483308 8.719415 8.622280 13.582640 9.832863 44 H 3.316048 5.036463 4.874957 9.679702 5.968951 45 H 2.557586 3.909943 3.443444 7.916007 4.332448 46 H 2.775095 4.810407 4.221237 8.629472 5.132309 47 H 2.701542 4.502713 4.434072 9.505977 5.639054 48 H 3.443371 5.718893 5.425267 10.278794 6.559035 21 22 23 24 25 21 C 0.000000 22 C 1.385418 0.000000 23 C 2.407376 1.400392 0.000000 24 C 2.791620 2.429314 1.399614 0.000000 25 C 2.416453 2.790589 2.406561 1.385830 0.000000 26 C 8.016980 9.057376 9.019464 7.933011 6.729332 27 C 8.731089 9.640670 9.406762 8.208263 7.128560 28 C 10.112050 11.025445 10.774834 9.559340 8.500167 29 C 10.837079 11.850099 11.729272 10.572417 9.432139 30 C 10.278321 11.389372 11.429660 10.367801 9.140752 31 C 8.913778 10.046414 10.141525 9.127135 7.870086 32 H 7.937221 8.352532 8.045664 7.281214 6.811286 33 H 8.988119 9.939311 9.999255 9.121302 8.082033 34 H 5.156865 6.037119 5.860622 4.738124 3.560531 35 H 6.786552 8.054999 8.380757 7.533990 6.162619 36 H 2.941517 4.260164 5.269299 5.279975 4.279911 37 H 1.084242 2.132927 3.385454 3.875644 3.404080 38 H 2.146138 1.083860 2.159378 3.411340 3.874428 39 H 3.875672 3.411593 2.158731 1.084057 2.147228 40 H 3.397835 3.874094 3.389698 2.141517 1.083523 41 H 8.323739 9.118496 8.750347 7.496669 6.518862 42 H 11.917599 12.921501 12.775971 11.600952 10.480457 43 H 10.984773 12.148195 12.274511 11.261701 10.002072 44 H 6.898561 8.044935 8.364970 7.621962 6.404865 45 H 5.260695 6.336406 6.614615 5.907705 4.740689 46 H 6.489187 7.481301 7.356389 6.200664 4.966591 47 H 6.840693 8.003623 8.152843 7.185487 5.866217 48 H 7.861875 8.968384 8.965281 7.856397 6.571738 26 27 28 29 30 26 C 0.000000 27 C 1.394097 0.000000 28 C 2.406296 1.385397 0.000000 29 C 2.825650 2.429149 1.385281 0.000000 30 C 2.443471 2.786162 2.380881 1.390122 0.000000 31 C 1.394545 2.378492 2.720156 2.393703 1.384488 32 H 5.563618 5.468359 6.253164 7.048966 7.127582 33 H 3.038617 3.498037 3.875959 3.888692 3.474454 34 H 3.196262 3.615342 4.999502 5.879569 5.633422 35 H 2.740402 4.030317 4.979992 5.024000 4.056784 36 H 7.297641 8.346751 9.625202 10.020334 9.170145 37 H 8.309179 9.160818 10.523025 11.131534 10.449700 38 H 10.025253 10.653125 12.037171 12.829691 12.322650 39 H 8.165681 8.258632 9.562346 10.670696 10.606326 40 H 5.932477 6.217154 7.569751 8.553685 8.354439 41 H 2.146655 1.081627 2.145650 3.402919 3.867677 42 H 3.908735 3.405325 2.148221 1.083262 2.161838 43 H 3.410565 3.868982 3.377246 2.161701 1.083306 44 H 2.760073 3.989174 4.927882 4.996927 4.081358 45 H 3.462093 4.460152 5.683765 6.123729 5.442909 46 H 3.368890 3.746365 4.843955 5.535124 5.283140 47 H 4.021431 4.778048 5.701901 6.008308 5.420573 48 H 2.686508 3.234075 3.991161 4.303040 3.896769 31 32 33 34 35 31 C 0.000000 32 H 6.436015 0.000000 33 H 3.018638 4.166775 0.000000 34 H 4.430678 5.021503 4.929209 0.000000 35 H 2.780670 7.140782 4.717051 3.498032 0.000000 36 H 7.807497 8.863255 8.509738 5.298783 5.208508 37 H 9.067614 8.418312 9.162773 5.695264 6.797454 38 H 10.967105 9.108094 10.767880 7.062033 8.919701 39 H 9.437890 7.305656 9.401998 5.008083 8.073213 40 H 7.139073 6.447767 7.518503 2.764192 5.628516 41 H 3.366804 5.101049 4.064477 3.181249 4.525400 42 H 3.386501 7.808410 4.650743 6.933708 6.029778 43 H 2.136138 7.937142 4.013752 6.553304 4.522282 44 H 2.849718 5.167795 2.710876 3.627035 2.579353 45 H 4.128523 4.604781 3.801232 2.529469 3.100532 46 H 4.277874 7.373967 6.190325 2.610353 3.060671 47 H 4.418693 8.580513 6.762001 3.873620 2.507642 48 H 3.087780 7.823038 5.658180 3.706190 2.473751 36 37 38 39 40 36 H 0.000000 37 H 2.337661 0.000000 38 H 4.724931 2.455991 0.000000 39 H 6.289876 4.959667 4.307042 0.000000 40 H 4.746447 4.300505 4.957941 2.470539 0.000000 41 H 8.279790 8.866080 10.154548 7.441846 5.560104 42 H 11.081817 12.214589 13.904651 11.661339 9.583367 43 H 9.657093 11.070250 13.047901 11.554654 9.259680 44 H 5.926718 6.905439 8.838314 8.150231 5.999863 45 H 4.822435 5.388101 7.155545 6.476593 4.449578 46 H 5.819442 6.920614 8.506302 6.425012 4.083520 47 H 5.392283 7.023301 8.934467 7.600553 5.199897 48 H 6.715124 8.137721 9.956532 8.121436 5.733872 41 42 43 44 45 41 H 0.000000 42 H 4.288071 0.000000 43 H 4.950588 2.517580 0.000000 44 H 4.464460 5.993580 4.568697 0.000000 45 H 4.522019 7.178844 6.105559 1.769683 0.000000 46 H 3.595952 6.498891 6.107093 4.763993 4.384108 47 H 4.960177 6.929609 5.987567 4.910790 4.845548 48 H 3.589195 5.205902 4.589703 4.452435 4.755899 46 47 48 46 H 0.000000 47 H 1.775940 0.000000 48 H 1.775397 1.770643 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342909 0.0731749 0.0651455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5363499021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4939083629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.020749 0.005193 -0.006756 Rot= 1.000000 -0.000108 0.000491 -0.000400 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3659 3509. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2426 2074. Error on total polarization charges = 0.00960 SCF Done: E(RwB97XD) = -1794.99513818 A.U. after 11 cycles NFock= 11 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 -0.000119382 0.000624442 -0.000224678 2 9 -0.000055890 0.001252648 0.000039366 3 9 -0.000615241 0.000127175 0.000279075 4 8 -0.001062884 -0.000764325 0.001306264 5 7 0.001031472 -0.000372408 0.000990884 6 7 -0.000404813 -0.001711263 0.001173486 7 7 -0.000681688 0.000615592 -0.000806247 8 7 0.000129114 0.000022773 -0.000907923 9 7 -0.000225996 0.000352436 -0.000674586 10 6 -0.002807028 0.000228767 -0.001420206 11 6 0.001780581 0.000785077 0.000398825 12 6 0.001545678 0.000110306 -0.000310817 13 6 -0.000806333 -0.000006389 -0.000011558 14 6 0.000068832 0.000000222 0.000679175 15 6 0.000169339 -0.000029126 0.000207179 16 6 -0.000134898 -0.000852834 0.000013265 17 6 -0.000052761 -0.000102897 -0.000276974 18 6 0.000682040 -0.000142407 -0.000176936 19 6 0.000298404 -0.000645881 0.001324360 20 6 0.000358397 -0.000073965 0.000043866 21 6 0.000364872 -0.000274301 -0.000777620 22 6 0.000503061 -0.000152888 -0.000655900 23 6 0.000195723 0.000098586 -0.000182502 24 6 -0.000710442 0.000222298 0.000607070 25 6 -0.000680583 0.000251621 0.000211912 26 6 -0.000214984 -0.000966680 -0.000382387 27 6 0.000033850 0.000138626 0.000337656 28 6 0.000480816 0.000040190 -0.000166263 29 6 0.000244164 -0.000206096 -0.000111961 30 6 -0.000021159 -0.000093922 0.000215114 31 6 0.000154273 0.000276228 0.000008931 32 1 -0.000294030 -0.000068182 -0.000140524 33 1 0.000240221 0.000068481 -0.000327166 34 1 0.000564685 0.000970702 -0.000054942 35 1 0.000290486 -0.000300051 0.000323356 36 1 0.000068223 -0.000025874 -0.000100114 37 1 -0.000120849 0.000144625 -0.000096271 38 1 0.000296222 -0.000112189 0.000034731 39 1 0.000003171 0.000021202 0.000260478 40 1 -0.000184187 0.000146668 -0.000020961 41 1 0.000058914 0.000020113 0.000124262 42 1 0.000088443 -0.000044253 0.000072897 43 1 -0.000092947 0.000002228 0.000061038 44 1 -0.000468799 0.000511672 -0.000787911 45 1 0.000216255 0.000046137 0.000057644 46 1 -0.000125861 0.000008709 -0.000186095 47 1 -0.000175363 -0.000182105 -0.000014110 48 1 0.000188883 0.000040513 0.000043817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807028 RMS 0.000560396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356982 RMS 0.000551099 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= 9.55D-05 DEPred=-2.61D-04 R=-3.65D-01 Trust test=-3.65D-01 RLast= 1.91D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00277 0.00301 0.00571 0.00744 Eigenvalues --- 0.01033 0.01103 0.01247 0.01440 0.01522 Eigenvalues --- 0.01611 0.01692 0.01704 0.01769 0.01797 Eigenvalues --- 0.02029 0.02099 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02207 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02262 0.02272 0.02277 0.02370 0.02456 Eigenvalues --- 0.02478 0.02528 0.02572 0.04209 0.04484 Eigenvalues --- 0.04755 0.05376 0.05458 0.05563 0.05616 Eigenvalues --- 0.05807 0.06565 0.07294 0.09466 0.12550 Eigenvalues --- 0.14977 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16050 0.16616 Eigenvalues --- 0.17401 0.17656 0.19615 0.21947 0.22108 Eigenvalues --- 0.22373 0.22729 0.23338 0.23512 0.23717 Eigenvalues --- 0.23759 0.24446 0.24639 0.24867 0.24976 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26064 0.27209 0.28495 0.28932 0.28975 Eigenvalues --- 0.30661 0.31458 0.32968 0.34100 0.34503 Eigenvalues --- 0.34541 0.34625 0.34644 0.34834 0.35149 Eigenvalues --- 0.35402 0.35410 0.35504 0.35533 0.35556 Eigenvalues --- 0.35572 0.35616 0.35812 0.35905 0.36029 Eigenvalues --- 0.36175 0.38396 0.40138 0.41957 0.42605 Eigenvalues --- 0.43183 0.43259 0.44341 0.45836 0.46279 Eigenvalues --- 0.46800 0.46820 0.46961 0.47146 0.47519 Eigenvalues --- 0.47928 0.48148 0.48316 0.49780 0.51842 Eigenvalues --- 0.52188 0.53661 0.54028 0.56018 0.59538 Eigenvalues --- 0.62519 0.64327 1.28237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.72522765D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41027 0.52012 0.06960 Iteration 1 RMS(Cart)= 0.09994059 RMS(Int)= 0.00101194 Iteration 2 RMS(Cart)= 0.00292144 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 -0.00043 0.00164 -0.00355 -0.00191 3.27588 R2 3.24582 0.00035 0.00082 -0.00118 -0.00037 3.24546 R3 2.55935 0.00034 0.00128 -0.00221 -0.00093 2.55842 R4 2.54202 -0.00068 -0.00300 0.00531 0.00230 2.54433 R5 2.65480 -0.00031 -0.00267 0.00482 0.00216 2.65696 R6 1.84056 -0.00060 -0.00222 0.00390 0.00168 1.84223 R7 2.55714 -0.00143 -0.00040 -0.00004 -0.00044 2.55670 R8 2.53912 0.00103 0.00187 -0.00291 -0.00104 2.53808 R9 2.73789 -0.00120 -0.00321 0.00514 0.00193 2.73982 R10 2.49423 -0.00003 -0.00023 0.00042 0.00019 2.49442 R11 2.56968 -0.00013 -0.00017 0.00019 0.00003 2.56971 R12 2.49946 -0.00236 -0.00241 0.00334 0.00093 2.50038 R13 2.46194 -0.00045 -0.00115 0.00197 0.00082 2.46277 R14 2.60815 -0.00054 -0.00056 0.00072 0.00016 2.60831 R15 2.19226 -0.00071 -0.00047 0.00072 0.00025 2.19251 R16 2.04291 -0.00033 -0.00023 0.00015 -0.00008 2.04283 R17 2.04155 0.00010 0.00031 -0.00050 -0.00019 2.04136 R18 2.93747 -0.00058 -0.00074 0.00079 0.00005 2.93752 R19 2.05927 0.00082 0.00081 -0.00081 0.00000 2.05928 R20 2.05956 0.00002 0.00063 -0.00118 -0.00055 2.05902 R21 2.95655 -0.00045 -0.00152 0.00251 0.00098 2.95753 R22 2.88471 -0.00025 0.00084 -0.00194 -0.00110 2.88362 R23 2.90137 0.00010 -0.00006 0.00023 0.00016 2.90153 R24 2.84875 -0.00143 -0.00194 0.00240 0.00047 2.84921 R25 2.06353 -0.00047 0.00029 -0.00094 -0.00065 2.06289 R26 2.06372 -0.00014 -0.00020 0.00025 0.00005 2.06377 R27 2.06370 0.00024 0.00029 -0.00032 -0.00003 2.06367 R28 2.06438 -0.00003 0.00000 -0.00003 -0.00003 2.06435 R29 2.58097 0.00042 0.00028 -0.00029 -0.00001 2.58096 R30 2.04070 -0.00011 -0.00010 0.00008 -0.00002 2.04068 R31 2.78682 0.00012 -0.00016 0.00041 0.00025 2.78708 R32 2.71154 0.00057 0.00067 -0.00082 -0.00015 2.71139 R33 2.64727 -0.00068 -0.00080 0.00103 0.00024 2.64751 R34 2.64694 -0.00096 -0.00091 0.00106 0.00015 2.64709 R35 2.61806 0.00035 -0.00008 0.00039 0.00030 2.61836 R36 2.04892 0.00012 0.00035 -0.00055 -0.00020 2.04872 R37 2.64636 -0.00087 -0.00061 0.00055 -0.00006 2.64630 R38 2.04820 -0.00002 0.00016 -0.00031 -0.00016 2.04804 R39 2.64489 -0.00055 -0.00055 0.00067 0.00011 2.64500 R40 2.61884 0.00042 0.00000 0.00027 0.00028 2.61912 R41 2.04857 -0.00010 0.00009 -0.00025 -0.00017 2.04841 R42 2.04756 -0.00001 0.00008 -0.00016 -0.00008 2.04748 R43 2.63446 -0.00027 -0.00015 0.00009 -0.00006 2.63440 R44 2.63531 0.00067 0.00020 0.00005 0.00026 2.63557 R45 2.61802 -0.00024 0.00031 -0.00077 -0.00045 2.61757 R46 2.04398 0.00008 -0.00006 0.00019 0.00013 2.04411 R47 2.61780 -0.00034 0.00015 -0.00052 -0.00037 2.61744 R48 2.62695 0.00019 -0.00004 0.00021 0.00017 2.62711 R49 2.04707 -0.00007 0.00000 -0.00006 -0.00006 2.04700 R50 2.61630 -0.00014 -0.00025 0.00041 0.00015 2.61646 R51 2.04715 0.00005 0.00012 -0.00018 -0.00006 2.04709 A1 1.56428 -0.00078 -0.00126 0.00152 0.00026 1.56454 A2 1.85706 0.00014 0.00379 -0.00685 -0.00307 1.85400 A3 1.91062 0.00105 -0.00016 0.00169 0.00153 1.91215 A4 2.11161 -0.00055 -0.00194 0.00290 0.00096 2.11257 A5 2.25864 -0.00050 0.00185 -0.00411 -0.00226 2.25637 A6 1.79292 -0.00222 -0.00060 -0.00170 -0.00230 1.79062 A7 1.78870 -0.00130 0.00019 -0.00232 -0.00213 1.78657 A8 1.95738 -0.00018 -0.00045 0.00063 0.00019 1.95757 A9 2.00411 0.00220 0.00059 0.00194 0.00254 2.00665 A10 2.12543 -0.00114 -0.00014 -0.00134 -0.00148 2.12395 A11 2.15361 -0.00106 -0.00044 -0.00061 -0.00105 2.15256 A12 1.92840 0.00026 -0.00003 0.00039 0.00036 1.92876 A13 2.14308 0.00019 -0.00021 0.00089 0.00068 2.14376 A14 2.21164 -0.00045 0.00028 -0.00135 -0.00107 2.21056 A15 1.95332 0.00042 -0.00096 0.00227 0.00131 1.95464 A16 1.90386 -0.00019 0.00187 -0.00464 -0.00277 1.90108 A17 1.85924 -0.00017 -0.00035 0.00080 0.00045 1.85969 A18 1.93368 -0.00046 -0.00283 0.00388 0.00105 1.93473 A19 1.91655 0.00012 0.00143 -0.00183 -0.00039 1.91616 A20 1.89491 0.00030 0.00101 -0.00072 0.00029 1.89520 A21 1.91412 0.00016 0.00109 -0.00265 -0.00155 1.91256 A22 1.92965 -0.00115 -0.00442 0.00636 0.00195 1.93159 A23 1.86986 0.00041 0.00065 -0.00134 -0.00069 1.86916 A24 1.91401 0.00103 0.00038 0.00165 0.00203 1.91604 A25 1.90934 -0.00136 -0.00137 0.00052 -0.00085 1.90849 A26 1.92636 0.00088 0.00368 -0.00467 -0.00099 1.92536 A27 1.94365 0.00048 -0.00114 0.00148 0.00036 1.94401 A28 1.92890 -0.00058 -0.00587 0.00925 0.00339 1.93229 A29 1.88464 0.00007 0.00268 -0.00381 -0.00114 1.88350 A30 1.91811 -0.00059 -0.00068 -0.00120 -0.00186 1.91626 A31 1.90051 -0.00015 0.00253 -0.00448 -0.00196 1.89856 A32 1.88661 0.00080 0.00275 -0.00158 0.00116 1.88777 A33 1.92341 0.00022 -0.00140 0.00300 0.00160 1.92501 A34 1.92423 0.00012 0.00130 -0.00206 -0.00076 1.92347 A35 1.92870 -0.00015 -0.00012 -0.00017 -0.00029 1.92842 A36 1.89894 -0.00011 0.00053 -0.00104 -0.00051 1.89844 A37 1.89763 -0.00013 -0.00093 0.00126 0.00033 1.89796 A38 1.89019 0.00005 0.00064 -0.00103 -0.00039 1.88980 A39 1.98367 0.00093 0.00109 -0.00114 -0.00004 1.98363 A40 2.14217 0.00129 -0.00042 0.00225 0.00183 2.14400 A41 2.15721 -0.00222 -0.00060 -0.00143 -0.00202 2.15519 A42 1.92497 0.00044 0.00032 0.00006 0.00038 1.92535 A43 2.11074 -0.00020 0.00094 -0.00205 -0.00111 2.10963 A44 2.24724 -0.00024 -0.00126 0.00200 0.00075 2.24798 A45 1.99435 -0.00040 0.00031 -0.00114 -0.00083 1.99353 A46 2.08136 0.00023 -0.00033 0.00094 0.00061 2.08197 A47 2.20743 0.00017 0.00001 0.00021 0.00022 2.20765 A48 2.11278 0.00017 0.00070 -0.00109 -0.00040 2.11238 A49 2.08989 0.00021 -0.00013 0.00053 0.00040 2.09030 A50 2.08051 -0.00038 -0.00057 0.00056 -0.00001 2.08050 A51 2.10557 0.00027 0.00036 -0.00034 0.00002 2.10559 A52 2.10134 -0.00030 -0.00104 0.00146 0.00043 2.10177 A53 2.07615 0.00003 0.00065 -0.00109 -0.00043 2.07572 A54 2.08693 0.00029 0.00086 -0.00124 -0.00038 2.08655 A55 2.09831 0.00018 0.00107 -0.00158 -0.00051 2.09780 A56 2.09791 -0.00047 -0.00193 0.00282 0.00089 2.09880 A57 2.09092 0.00014 0.00049 -0.00072 -0.00023 2.09068 A58 2.09151 0.00055 0.00136 -0.00188 -0.00052 2.09099 A59 2.10075 -0.00070 -0.00185 0.00260 0.00075 2.10150 A60 2.08622 0.00049 0.00146 -0.00209 -0.00063 2.08558 A61 2.09773 -0.00049 -0.00192 0.00282 0.00090 2.09863 A62 2.09923 0.00000 0.00046 -0.00073 -0.00026 2.09897 A63 2.10635 0.00003 -0.00027 0.00053 0.00027 2.10661 A64 2.08628 -0.00025 -0.00133 0.00205 0.00072 2.08700 A65 2.09054 0.00022 0.00160 -0.00259 -0.00099 2.08955 A66 2.10143 -0.00158 -0.00122 0.00026 -0.00094 2.10049 A67 2.13841 0.00149 0.00087 0.00001 0.00090 2.13931 A68 2.04311 0.00008 0.00016 -0.00018 -0.00001 2.04310 A69 2.09321 0.00013 0.00048 -0.00077 -0.00029 2.09293 A70 2.08935 -0.00014 -0.00104 0.00174 0.00070 2.09005 A71 2.10061 0.00001 0.00055 -0.00095 -0.00040 2.10020 A72 2.06870 0.00009 0.00120 -0.00211 -0.00092 2.06778 A73 2.07642 -0.00011 -0.00017 0.00022 0.00005 2.07647 A74 2.13806 0.00001 -0.00103 0.00190 0.00087 2.13893 A75 2.06214 0.00003 0.00073 -0.00139 -0.00065 2.06149 A76 2.10279 -0.00011 -0.00164 0.00292 0.00128 2.10407 A77 2.11825 0.00008 0.00091 -0.00154 -0.00062 2.11763 A78 2.08123 0.00016 -0.00001 0.00027 0.00026 2.08149 A79 2.11796 0.00002 0.00087 -0.00157 -0.00070 2.11725 A80 2.08399 -0.00018 -0.00086 0.00130 0.00044 2.08444 A81 2.08246 0.00104 0.00109 -0.00088 0.00021 2.08267 A82 2.05213 -0.00064 -0.00080 0.00072 -0.00009 2.05204 A83 2.14857 -0.00041 -0.00031 0.00015 -0.00016 2.14841 A84 3.13366 0.00068 0.00667 -0.00031 0.00636 3.14002 A85 3.14658 -0.00028 -0.00521 0.00496 -0.00025 3.14634 D1 0.00476 -0.00015 -0.00491 0.00737 0.00247 0.00723 D2 3.12945 -0.00028 0.00439 -0.01312 -0.00876 3.12069 D3 0.00441 0.00013 0.00334 -0.00440 -0.00106 0.00335 D4 -3.11583 0.00007 0.00330 -0.00518 -0.00188 -3.11771 D5 1.25539 0.00009 -0.02819 0.04466 0.01647 1.27186 D6 -0.85731 -0.00056 -0.02654 0.04024 0.01370 -0.84361 D7 -2.95715 -0.00121 -0.02885 0.04306 0.01421 -2.94294 D8 0.00451 0.00010 0.00137 -0.00140 -0.00003 0.00448 D9 3.07956 0.00008 -0.00202 0.00531 0.00329 3.08285 D10 -0.00587 -0.00010 -0.00099 0.00069 -0.00030 -0.00617 D11 -3.13583 -0.00016 -0.00476 0.00720 0.00244 -3.13339 D12 -3.07361 -0.00009 0.00298 -0.00713 -0.00416 -3.07777 D13 0.07962 -0.00015 -0.00079 -0.00062 -0.00142 0.07820 D14 -1.59053 -0.00025 -0.01062 0.01889 0.00828 -1.58225 D15 2.54658 0.00018 -0.00769 0.01571 0.00801 2.55460 D16 0.50436 0.00003 -0.00964 0.01848 0.00884 0.51320 D17 1.46983 -0.00022 -0.01489 0.02741 0.01251 1.48235 D18 -0.67624 0.00022 -0.01197 0.02422 0.01225 -0.66399 D19 -2.71846 0.00006 -0.01391 0.02699 0.01308 -2.70538 D20 -0.00185 -0.00008 -0.00136 0.00171 0.00035 -0.00150 D21 3.13137 0.00001 -0.00023 0.00060 0.00037 3.13174 D22 -0.00152 0.00002 0.00079 -0.00131 -0.00052 -0.00204 D23 -3.13458 -0.00007 -0.00035 -0.00018 -0.00054 -3.13512 D24 0.00437 0.00004 0.00014 0.00032 0.00047 0.00484 D25 3.13376 0.00011 0.00410 -0.00649 -0.00239 3.13138 D26 -0.01255 0.00013 0.00503 -0.00818 -0.00315 -0.01571 D27 -3.13707 0.00022 -0.00435 0.01247 0.00811 -3.12896 D28 0.01629 -0.00004 -0.00239 0.00472 0.00233 0.01862 D29 -3.13443 -0.00007 -0.00321 0.00528 0.00207 -3.13236 D30 0.95625 0.00030 0.00328 -0.00380 -0.00052 0.95574 D31 3.07836 -0.00035 -0.00125 0.00345 0.00221 3.08057 D32 -1.08981 0.00051 0.00266 -0.00094 0.00172 -1.08810 D33 3.08533 0.00003 0.00300 -0.00541 -0.00241 3.08291 D34 -1.07575 -0.00063 -0.00152 0.00183 0.00031 -1.07544 D35 1.03926 0.00023 0.00238 -0.00256 -0.00018 1.03908 D36 -1.10479 0.00018 0.00338 -0.00503 -0.00164 -1.10643 D37 1.01732 -0.00048 -0.00114 0.00222 0.00108 1.01840 D38 3.13233 0.00039 0.00276 -0.00218 0.00059 3.13292 D39 -1.00754 -0.00046 -0.01680 -0.06001 -0.07681 -1.08435 D40 1.12969 -0.00130 -0.02251 -0.05403 -0.07655 1.05314 D41 -3.09327 -0.00061 -0.02093 -0.05297 -0.07390 3.11602 D42 -3.12030 -0.00060 -0.01559 -0.06187 -0.07746 3.08542 D43 -0.98307 -0.00143 -0.02129 -0.05590 -0.07720 -1.06027 D44 1.07716 -0.00075 -0.01971 -0.05484 -0.07455 1.00260 D45 1.05816 -0.00013 -0.01647 -0.06061 -0.07707 0.98109 D46 -3.08779 -0.00096 -0.02218 -0.05463 -0.07681 3.11858 D47 -1.02756 -0.00027 -0.02060 -0.05358 -0.07417 -1.10173 D48 -0.05900 0.00036 0.02176 0.00251 0.02426 -0.03473 D49 3.10653 0.00081 0.02918 -0.00229 0.02689 3.13342 D50 2.01474 0.00004 0.02268 -0.00113 0.02156 2.03629 D51 -1.10292 0.00050 0.03011 -0.00593 0.02418 -1.07874 D52 -2.16094 0.00099 0.02459 -0.00170 0.02290 -2.13804 D53 1.00459 0.00145 0.03202 -0.00650 0.02552 1.03011 D54 1.01433 -0.00041 -0.00787 0.01513 0.00725 1.02158 D55 3.11081 -0.00033 -0.00728 0.01444 0.00715 3.11796 D56 -1.08339 -0.00029 -0.00573 0.01172 0.00599 -1.07740 D57 -1.12911 0.00042 0.00081 0.00319 0.00399 -1.12512 D58 0.96737 0.00049 0.00140 0.00250 0.00389 0.97127 D59 3.05636 0.00053 0.00295 -0.00021 0.00273 3.05909 D60 3.09059 -0.00012 -0.00365 0.00848 0.00482 3.09542 D61 -1.09611 -0.00005 -0.00306 0.00779 0.00473 -1.09138 D62 0.99287 -0.00001 -0.00151 0.00507 0.00356 0.99644 D63 2.39216 -0.00006 -0.00549 0.00238 -0.00311 2.38905 D64 -0.76803 -0.00017 0.00473 -0.02015 -0.01541 -0.78344 D65 -1.73892 -0.00025 -0.01132 0.00971 -0.00162 -1.74054 D66 1.38408 -0.00035 -0.00110 -0.01282 -0.01393 1.37015 D67 0.33314 -0.00030 -0.00702 0.00267 -0.00436 0.32878 D68 -2.82705 -0.00040 0.00320 -0.01986 -0.01666 -2.84371 D69 -0.01240 -0.00008 -0.00133 0.00089 -0.00044 -0.01284 D70 3.13910 -0.00005 -0.00044 0.00027 -0.00017 3.13893 D71 3.10570 -0.00002 -0.00124 0.00167 0.00043 3.10613 D72 -0.02598 0.00002 -0.00035 0.00106 0.00070 -0.02528 D73 2.82574 0.00005 -0.00074 0.00274 0.00200 2.82774 D74 -0.31337 0.00003 -0.00146 0.00376 0.00229 -0.31108 D75 -0.32621 0.00001 -0.00167 0.00337 0.00170 -0.32451 D76 2.81786 -0.00001 -0.00239 0.00439 0.00200 2.81986 D77 3.13260 -0.00002 -0.00166 0.00286 0.00120 3.13380 D78 -0.02611 -0.00005 -0.00302 0.00492 0.00190 -0.02421 D79 -0.01146 0.00000 -0.00095 0.00185 0.00091 -0.01055 D80 3.11301 -0.00003 -0.00230 0.00391 0.00160 3.11462 D81 -3.13658 0.00003 0.00174 -0.00287 -0.00112 -3.13771 D82 -0.00199 0.00005 0.00254 -0.00415 -0.00161 -0.00360 D83 0.00745 0.00001 0.00104 -0.00187 -0.00083 0.00661 D84 -3.14115 0.00003 0.00184 -0.00315 -0.00131 3.14072 D85 0.00783 -0.00002 -0.00007 -0.00013 -0.00020 0.00763 D86 3.13990 -0.00002 -0.00028 0.00024 -0.00003 3.13987 D87 -3.11688 0.00002 0.00129 -0.00218 -0.00090 -3.11778 D88 0.01519 0.00002 0.00108 -0.00181 -0.00073 0.01446 D89 3.13757 0.00003 0.00132 -0.00213 -0.00081 3.13676 D90 -0.00013 0.00002 0.00102 -0.00160 -0.00059 -0.00071 D91 0.00549 0.00003 0.00151 -0.00248 -0.00097 0.00453 D92 -3.13220 0.00002 0.00121 -0.00195 -0.00075 -3.13295 D93 -3.14151 -0.00002 -0.00123 0.00211 0.00088 -3.14063 D94 0.00387 -0.00003 -0.00168 0.00270 0.00102 0.00489 D95 -0.00382 -0.00001 -0.00093 0.00159 0.00066 -0.00316 D96 3.14157 -0.00003 -0.00138 0.00218 0.00079 -3.14082 D97 0.00010 0.00000 -0.00010 0.00016 0.00006 0.00016 D98 -3.13447 -0.00002 -0.00090 0.00143 0.00053 -3.13394 D99 3.13790 0.00001 0.00034 -0.00042 -0.00008 3.13782 D100 0.00333 0.00000 -0.00045 0.00085 0.00040 0.00373 D101 -3.11123 0.00007 0.00265 -0.00229 0.00037 -3.11086 D102 0.02514 0.00017 0.00128 0.00170 0.00299 0.02813 D103 0.00770 -0.00034 -0.00436 0.00226 -0.00210 0.00560 D104 -3.13911 -0.00025 -0.00573 0.00625 0.00052 -3.13860 D105 -0.02362 0.00039 -0.00097 0.00528 0.00431 -0.01931 D106 3.10990 -0.00014 -0.00347 0.00334 -0.00013 3.10977 D107 3.14115 0.00085 0.00625 0.00062 0.00686 -3.13517 D108 -0.00851 0.00033 0.00375 -0.00132 0.00243 -0.00608 D109 3.13684 0.00015 0.00208 -0.00158 0.00051 3.13735 D110 -0.00198 0.00012 0.00219 -0.00196 0.00023 -0.00175 D111 0.00050 0.00005 0.00347 -0.00560 -0.00213 -0.00163 D112 -3.13832 0.00002 0.00358 -0.00598 -0.00240 -3.14073 D113 3.14094 0.00011 0.00100 0.00016 0.00116 -3.14109 D114 0.00132 -0.00008 -0.00094 0.00087 -0.00007 0.00125 D115 -0.00344 0.00014 0.00089 0.00055 0.00144 -0.00200 D116 3.14013 -0.00005 -0.00104 0.00125 0.00021 3.14034 D117 0.00279 -0.00017 -0.00159 0.00045 -0.00114 0.00165 D118 -3.13883 -0.00028 -0.00202 -0.00053 -0.00254 -3.14137 D119 -3.14079 0.00003 0.00036 -0.00026 0.00010 -3.14069 D120 0.00077 -0.00009 -0.00006 -0.00124 -0.00130 -0.00053 D121 3.13693 -0.00058 -0.00322 -0.00196 -0.00517 3.13176 D122 0.00328 -0.00007 -0.00077 -0.00004 -0.00081 0.00247 D123 -0.00463 -0.00046 -0.00280 -0.00100 -0.00380 -0.00843 D124 -3.13828 0.00004 -0.00035 0.00092 0.00057 -3.13772 Item Value Threshold Converged? Maximum Force 0.002357 0.000002 NO RMS Force 0.000551 0.000001 NO Maximum Displacement 0.388350 0.000006 NO RMS Displacement 0.100388 0.000004 NO Predicted change in Energy=-3.098110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993620 7.917033 6.698134 2 9 0 -2.010310 10.787561 2.800009 3 9 0 2.447685 9.423098 0.036466 4 8 0 1.071877 8.431382 4.517768 5 7 0 1.108061 11.224765 5.066015 6 7 0 2.140145 10.982331 5.906545 7 7 0 2.693892 12.590897 4.418926 8 7 0 -0.509249 7.364030 6.502086 9 7 0 3.793905 4.228579 11.957677 10 6 0 3.062915 11.824099 5.479581 11 6 0 1.457874 12.179017 4.187989 12 6 0 -0.113899 10.447880 5.138977 13 6 0 -0.066041 9.199366 4.214152 14 6 0 -1.369361 8.352892 4.399193 15 6 0 -1.396890 7.151315 3.443695 16 6 0 -1.497422 7.875533 5.823623 17 6 0 -2.209126 7.210204 8.052571 18 6 0 -0.889720 6.991600 7.775527 19 6 0 3.002899 4.699542 11.251544 20 6 0 0.111748 6.403978 8.684904 21 6 0 -0.108124 6.356594 10.067734 22 6 0 0.834205 5.794376 10.913756 23 6 0 2.020979 5.277505 10.379503 24 6 0 2.257230 5.325714 9.000755 25 6 0 1.304842 5.886468 8.164426 26 6 0 0.071250 9.650239 2.762819 27 6 0 1.205847 9.315034 2.025427 28 6 0 1.337809 9.759807 0.720275 29 6 0 0.375606 10.537006 0.096902 30 6 0 -0.762940 10.874668 0.819660 31 6 0 -0.893439 10.428992 2.124027 32 1 0 4.032075 11.892670 5.953532 33 1 0 0.789026 12.543811 3.422165 34 1 0 0.889492 8.000552 5.373039 35 1 0 -2.222436 8.997185 4.178262 36 1 0 -2.758141 6.981773 8.953984 37 1 0 -1.013280 6.773826 10.494297 38 1 0 0.657383 5.762974 11.982551 39 1 0 3.176488 4.924183 8.589991 40 1 0 1.480774 5.919261 7.095828 41 1 0 1.980396 8.710151 2.477375 42 1 0 0.512682 10.868194 -0.925305 43 1 0 -1.548052 11.479925 0.382920 44 1 0 -0.956382 11.089284 4.881457 45 1 0 -0.220784 10.134179 6.176937 46 1 0 -0.526625 6.513390 3.612138 47 1 0 -2.301586 6.561449 3.605404 48 1 0 -1.389025 7.488695 2.404722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939858 0.000000 3 F 8.732345 5.419654 0.000000 4 O 4.641855 4.242894 4.791494 0.000000 5 N 5.516220 3.879455 5.507900 2.846906 0.000000 6 N 6.031434 5.187945 6.081416 3.094711 1.352945 7 N 7.706333 5.291732 5.413088 4.465677 2.190867 8 N 2.552713 5.261095 7.401855 2.752584 4.425299 9 N 9.345479 12.671702 13.073278 8.968011 10.181128 10 C 7.309695 5.830277 5.980870 4.049672 2.086071 11 C 6.654407 3.986344 5.080350 3.781867 1.343092 12 C 4.138714 3.030268 5.800647 2.420379 1.449848 13 C 4.047871 2.881380 4.880772 1.406001 2.491270 14 C 2.848389 2.982585 5.894791 2.445376 3.850964 15 C 3.705029 3.743381 5.617024 2.981109 5.049722 16 C 1.733522 4.229090 7.172866 2.935221 4.310437 17 C 1.717422 6.358177 9.531040 4.975047 6.003328 18 C 2.538424 6.357737 8.771746 4.066181 5.408537 19 C 8.188042 11.559614 12.181881 7.937205 9.188564 20 C 3.984960 7.638777 9.453421 4.732572 6.109745 21 C 4.702687 8.721903 10.796386 6.041463 7.084870 22 C 6.076956 9.942638 11.579567 6.922352 7.984998 23 C 6.757647 10.201016 11.151074 6.723665 8.027233 24 C 6.291932 9.300156 9.858159 5.580986 7.183422 25 C 4.974935 7.986733 8.937425 4.452973 6.175458 26 C 5.280543 2.372294 3.623815 2.359388 2.976377 27 C 6.436157 3.621047 2.347297 2.647744 3.591908 28 C 7.608672 4.073264 1.346400 4.031920 4.591769 29 C 7.860801 3.614162 2.353286 4.945958 5.069673 30 C 6.948380 2.342072 3.609510 4.797103 4.653466 31 C 5.625224 1.353856 4.066060 3.685500 3.646170 32 H 8.106819 6.904809 6.604600 4.775428 3.127881 33 H 6.815237 3.362703 4.894176 4.265258 2.131645 34 H 4.103829 4.774594 5.738520 0.974868 3.246164 35 H 2.848018 2.269366 6.256669 3.359747 4.103953 36 H 2.453369 7.274247 10.610505 6.037418 6.933023 37 H 4.431650 8.735342 11.329747 6.543262 7.333294 38 H 6.774574 10.801950 12.621832 7.938211 8.824553 39 H 7.113825 9.736835 9.691965 5.771727 7.509602 40 H 4.916244 7.371708 7.940175 3.622753 5.692752 41 H 6.571505 4.510594 2.585477 2.250849 3.712857 42 H 8.894960 4.499995 2.599527 5.989807 6.031379 43 H 7.393631 2.556437 4.507381 5.766681 5.389937 44 H 4.184952 2.352493 6.151243 3.363116 2.077100 45 H 3.588314 3.877235 6.732885 2.706166 2.046791 46 H 4.192809 4.596674 5.486196 2.655949 5.194517 47 H 3.446955 4.312021 6.594083 3.963498 5.958657 48 H 4.603432 3.380054 4.906210 3.377819 5.222656 6 7 8 9 10 6 N 0.000000 7 N 2.259897 0.000000 8 N 4.523943 6.474551 0.000000 9 N 9.217607 11.312434 7.623100 0.000000 10 C 1.319992 1.359834 5.805005 10.009595 0.000000 11 C 2.202496 1.323146 5.692866 11.359338 2.090534 12 C 2.440391 3.604814 3.394776 10.022241 3.478812 13 C 3.303091 4.377401 2.966401 9.978480 4.275617 14 C 4.637099 5.871209 2.477863 10.039918 5.732502 15 C 5.766535 6.875654 3.191694 10.391084 6.772710 16 C 4.784449 6.463354 1.303240 8.883976 6.042037 17 C 6.144145 8.136020 2.305916 7.757340 7.463425 18 C 5.347813 7.447226 1.380259 6.860102 6.651898 19 C 8.293781 10.442876 6.480126 1.160224 9.169432 20 C 5.726691 7.946320 2.464149 5.385320 6.954221 21 C 6.615711 8.867179 3.726885 4.829716 7.810265 22 C 7.327517 9.583003 4.871500 3.507323 8.417539 23 C 7.250282 9.458700 5.078386 2.595023 8.243346 24 C 6.448655 8.600390 4.248703 3.508342 7.434836 25 C 5.635917 7.804332 2.870102 4.830402 6.749420 26 C 3.992218 4.274156 4.421069 11.304776 4.588739 27 C 4.326184 4.321387 5.175756 11.455114 4.655672 28 C 5.388479 4.851190 6.525390 12.763467 5.467018 29 C 6.088010 5.317218 7.202578 13.862142 6.152355 30 C 5.857976 5.277295 6.684228 13.747390 6.103560 31 C 4.880190 4.775912 5.358078 12.534631 5.372039 32 H 2.100078 2.152503 6.436857 9.738828 1.081019 33 H 3.230462 2.150410 6.164541 12.289318 3.149844 34 H 3.277158 5.023689 1.906931 8.125321 4.399389 35 H 5.095084 6.094503 3.316982 10.929559 6.133499 36 H 7.020296 9.041775 3.348946 7.715670 8.330924 37 H 6.978758 9.191930 4.066957 5.632831 8.201707 38 H 8.146049 10.391166 5.827513 3.491813 9.209367 39 H 6.706418 8.741235 4.888441 3.493762 7.569437 40 H 5.242503 7.290280 2.529838 5.643275 6.323174 41 H 4.116737 4.397600 4.920231 10.641871 4.458896 42 H 7.023947 6.023801 8.275847 14.860084 6.959885 43 H 6.660393 5.959672 7.447409 14.666066 6.881528 44 H 3.263545 3.974076 4.087039 10.941087 4.129462 45 H 2.523183 4.197785 2.804044 9.187534 3.758299 46 H 5.687477 6.925224 3.012589 9.671368 6.676508 47 H 6.675958 7.872158 3.499626 10.599894 7.745056 48 H 6.076454 6.838106 4.192606 11.346809 6.933272 11 12 13 14 15 11 C 0.000000 12 C 2.524219 0.000000 13 C 3.346838 1.554471 0.000000 14 C 4.762047 2.551948 1.565056 0.000000 15 C 5.829360 3.922676 2.561108 1.535422 0.000000 16 C 5.470745 2.999975 2.528197 1.507738 2.489710 17 C 7.284984 4.833379 4.825250 3.918943 4.680271 18 C 6.729854 4.415787 4.270371 3.671894 4.364344 19 C 10.403051 8.951051 8.898971 8.911697 9.291493 20 C 7.442136 5.383091 5.275739 4.935512 5.504977 21 C 8.421660 6.405568 6.507499 6.140707 6.794880 22 C 9.294544 7.476769 7.568956 7.337659 7.913336 23 C 9.288854 7.665090 7.599223 7.531038 7.956031 24 C 8.412458 6.839018 6.581362 6.594721 6.896834 25 C 7.445243 5.654436 5.334723 5.235608 5.584308 26 C 3.216917 2.513292 1.525944 2.536964 2.977187 27 C 3.597581 3.566407 2.534087 3.632104 3.669796 28 C 4.229897 4.701683 3.806845 4.779395 4.658307 29 C 4.539217 5.066564 4.351561 5.130786 5.079928 30 C 4.240163 4.388610 3.849010 4.420424 4.599000 31 C 3.584857 3.114155 2.562263 3.116580 3.569054 32 H 3.134589 4.465425 5.203257 6.642402 7.632391 33 H 1.080240 2.855808 3.541708 4.814251 5.818737 34 H 4.380293 2.655371 1.921774 2.484942 3.109842 35 H 4.865063 2.733756 2.166150 1.091632 2.151360 36 H 8.215890 5.793117 5.884822 4.955280 5.678471 37 H 8.665577 6.556449 6.798583 6.306389 7.071114 38 H 10.127270 8.329330 8.525265 8.265754 8.891546 39 H 8.658168 7.297080 6.923810 7.069907 7.236040 40 H 6.902217 5.184655 4.632038 4.617107 4.810092 41 H 3.902853 3.806560 2.728302 3.878387 3.843150 42 H 5.362594 6.111037 5.434512 6.182160 6.045644 43 H 4.899273 5.073656 4.698473 5.093202 5.303589 44 H 2.738074 1.089722 2.193125 2.809087 4.215306 45 H 3.309859 1.089585 2.179529 2.766331 4.213231 46 H 6.030685 4.240494 2.790882 2.171043 1.092100 47 H 6.784543 4.716161 3.510961 2.169888 1.092048 48 H 5.769229 4.225976 2.819702 2.173738 1.092407 16 17 18 19 20 16 C 0.000000 17 C 2.432570 0.000000 18 C 2.227234 1.365787 0.000000 19 C 7.733184 6.610753 5.699887 0.000000 20 C 3.597476 2.536987 1.474858 4.225103 0.000000 21 C 4.716970 3.033767 2.503665 3.718292 1.401003 22 C 5.973036 4.410535 3.775413 2.452752 2.421020 23 C 6.315453 5.200358 4.265089 1.434805 2.790299 24 C 5.540140 4.939503 3.765587 2.452380 2.421880 25 C 4.157935 3.756696 2.487702 3.717861 1.400780 26 C 3.870250 6.255826 5.754917 10.254873 6.753587 27 C 4.879152 7.240084 6.546251 10.471552 7.349825 28 C 6.134589 8.534857 7.899458 11.801968 8.729269 29 C 6.586881 9.002284 8.551739 12.860976 9.534428 30 C 5.879959 8.236185 7.967332 12.694012 9.089236 31 C 4.535632 6.873082 6.614766 11.459477 7.762490 32 H 6.835906 8.079854 7.180824 8.992733 7.277026 33 H 5.726051 7.673131 7.252379 11.301901 8.114967 34 H 2.432286 4.172047 3.155239 7.065408 3.757976 35 H 2.119189 4.266585 4.328836 9.788012 5.699383 36 H 3.491043 1.079881 2.209039 6.608854 2.939816 37 H 4.823210 2.753634 2.730276 4.583205 2.162494 38 H 6.858461 5.075046 4.647806 2.677070 3.403392 39 H 6.181318 5.875334 4.633747 2.676652 3.404619 40 H 3.783538 4.024582 2.689079 4.590704 2.152753 41 H 4.897875 7.133355 6.265892 9.701368 6.880676 42 H 7.651442 10.069328 9.628041 13.875485 10.604060 43 H 6.526519 8.802902 8.673471 13.594548 9.871328 44 H 3.392432 5.164551 5.017081 9.853057 6.128557 45 H 2.618419 4.002641 3.588701 8.104261 4.507203 46 H 2.772823 4.799355 4.206463 8.608607 5.113946 47 H 2.700740 4.495190 4.423610 9.490402 5.625861 48 H 3.442423 5.713871 5.416822 10.263267 6.547490 21 22 23 24 25 21 C 0.000000 22 C 1.385578 0.000000 23 C 2.407221 1.400361 0.000000 24 C 2.792142 2.429859 1.399674 0.000000 25 C 2.416624 2.790841 2.406295 1.385977 0.000000 26 C 8.015114 9.049174 8.996451 7.898852 6.698140 27 C 8.669347 9.567421 9.314326 8.104028 7.032224 28 C 10.052242 10.949215 10.670447 9.437841 8.391616 29 C 10.822538 11.819779 11.666254 10.486976 9.358201 30 C 10.313517 11.412756 11.422304 10.336470 9.116109 31 C 8.961229 10.085820 10.157979 9.124666 7.871047 32 H 8.044629 8.486424 8.209394 7.453895 6.957034 33 H 9.124150 10.083692 10.135160 9.239979 8.189952 34 H 5.073263 5.964044 5.810330 4.710179 3.526146 35 H 6.791827 8.060268 8.384389 7.536812 6.165043 36 H 2.941748 4.260936 5.270353 5.281919 4.281463 37 H 1.084134 2.132714 3.385097 3.876072 3.404320 38 H 2.145905 1.083778 2.159823 3.412010 3.874601 39 H 3.876107 3.412244 2.159258 1.083970 2.147128 40 H 3.398248 3.874303 3.389129 2.141011 1.083480 41 H 8.216733 8.999335 8.615587 7.354286 6.385304 42 H 11.899026 12.884501 12.701553 11.501703 10.395591 43 H 11.050680 12.202423 12.293887 11.252624 9.998880 44 H 7.072154 8.223800 8.536391 7.779116 6.554412 45 H 5.424126 6.510326 6.802525 6.102117 4.931601 46 H 6.471047 7.462069 7.335866 6.180422 4.946780 47 H 6.827515 7.989594 8.137660 7.170750 5.852060 48 H 7.851377 8.956402 8.950678 7.841002 6.557305 26 27 28 29 30 26 C 0.000000 27 C 1.394066 0.000000 28 C 2.405860 1.385157 0.000000 29 C 2.825969 2.429347 1.385087 0.000000 30 C 2.443556 2.786118 2.380323 1.390209 0.000000 31 C 1.394682 2.378577 2.719705 2.394030 1.384568 32 H 5.558532 5.482862 6.260603 7.036171 7.098249 33 H 3.053310 3.542544 3.918169 3.905836 3.459432 34 H 3.194407 3.610325 4.994414 5.876674 5.632435 35 H 2.773257 4.060647 5.021415 5.077240 4.115249 36 H 7.311408 8.316382 9.606677 10.045295 9.235945 37 H 8.320199 9.116141 10.486907 11.144342 10.510860 38 H 10.022866 10.585946 11.969817 12.811691 12.359485 39 H 8.119978 8.139809 9.417878 10.558470 10.550137 40 H 5.889136 6.108668 7.444320 8.457537 8.305455 41 H 2.147110 1.081696 2.145249 3.402852 3.867692 42 H 3.909032 3.405819 2.148788 1.083227 2.161517 43 H 3.410837 3.868920 3.376509 2.161334 1.083273 44 H 2.759621 3.997512 4.934193 4.997116 4.072060 45 H 3.460590 4.465569 5.687225 6.122481 5.435317 46 H 3.304333 3.656271 4.730561 5.418523 5.184064 47 H 3.985088 4.730819 5.639030 5.939865 5.360192 48 H 2.633042 3.195738 3.928223 4.210957 3.790674 31 32 33 34 35 31 C 0.000000 32 H 6.408444 0.000000 33 H 2.998052 4.165233 0.000000 34 H 4.430828 5.036009 4.945422 0.000000 35 H 2.834816 7.117185 4.713719 3.479205 0.000000 36 H 7.874563 8.900937 8.609279 5.212131 5.211179 37 H 9.134332 8.501573 9.303553 5.599347 6.804241 38 H 11.016681 9.236385 10.921414 6.981854 8.925268 39 H 9.416789 7.499517 9.511316 5.004316 8.074719 40 H 7.119927 6.595119 7.606509 2.765753 5.630238 41 H 3.367224 5.140183 4.124190 3.174661 4.543039 42 H 3.386517 7.794489 4.667392 6.930691 6.085058 43 H 2.136453 7.895562 3.978794 6.553544 4.585129 44 H 2.836083 5.165218 2.700302 3.631690 2.544456 45 H 4.118915 4.607495 3.796684 2.536006 3.048618 46 H 4.204873 7.429706 6.175193 2.705145 3.060312 47 H 4.374385 8.605283 6.736031 3.921548 2.503446 48 H 2.994952 7.834372 5.597615 3.776844 2.472966 36 37 38 39 40 36 H 0.000000 37 H 2.336739 0.000000 38 H 4.724775 2.455165 0.000000 39 H 6.291740 4.960012 4.308007 0.000000 40 H 4.748693 4.301184 4.958070 2.469443 0.000000 41 H 8.208988 8.773967 10.039153 7.288914 5.419298 42 H 11.108685 12.227008 13.881532 11.531174 9.474582 43 H 9.755041 11.165720 13.118647 11.517597 9.228104 44 H 6.058338 7.080282 9.022159 8.297127 6.129626 45 H 4.907936 5.528076 7.320093 6.671457 4.637370 46 H 5.808129 6.904258 8.486979 6.404502 4.064325 47 H 5.384461 7.011540 8.920183 7.585252 5.186687 48 H 6.710014 8.129788 9.944884 8.104209 5.718859 41 42 43 44 45 41 H 0.000000 42 H 4.288305 0.000000 43 H 4.950589 2.516405 0.000000 44 H 4.479347 5.993789 4.554065 0.000000 45 H 4.534292 7.177645 6.094531 1.769632 0.000000 46 H 3.521164 6.374391 6.011458 4.768088 4.447679 47 H 4.921864 6.855325 5.928205 4.892768 4.868976 48 H 3.584722 5.111416 4.476928 4.391542 4.753208 46 47 48 46 H 0.000000 47 H 1.775625 0.000000 48 H 1.775615 1.770365 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300913 0.0727024 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2239370166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.1815374203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.036426 -0.002594 0.000245 Rot= 0.999999 -0.000169 -0.000587 0.000965 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 7.11D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1443 989. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3453 3376. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99524599 A.U. after 11 cycles NFock= 11 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 -0.000367869 0.000815582 -0.000220562 2 9 -0.000681000 0.000390787 0.000294382 3 9 -0.001336717 0.000395590 0.000613253 4 8 -0.002090749 0.000750212 0.000012296 5 7 -0.000300484 -0.001383892 0.001192422 6 7 -0.000273558 -0.000989554 0.000608201 7 7 -0.001305603 -0.000228528 -0.000533897 8 7 -0.000508663 0.000913726 0.000706338 9 7 -0.000607749 0.000552093 -0.000662808 10 6 -0.001656005 0.000239777 -0.000967248 11 6 0.002082225 0.001400807 0.000230284 12 6 0.001500791 -0.000157925 -0.000224820 13 6 0.000892739 -0.000237055 0.000122227 14 6 0.000617557 0.000119945 0.000275298 15 6 -0.000092653 -0.000322163 0.000256065 16 6 0.000262555 -0.000604604 -0.000611641 17 6 0.000022526 -0.000193838 -0.000160746 18 6 0.000503870 -0.000084871 -0.000095262 19 6 0.000901523 -0.000974014 0.001166323 20 6 0.000357308 -0.000025327 0.000081970 21 6 0.000504325 -0.000374976 -0.000808204 22 6 0.000332641 -0.000033585 -0.001017257 23 6 0.000178061 0.000096767 0.000092383 24 6 -0.001034097 0.000373204 0.000662126 25 6 -0.000631405 0.000196652 0.000228595 26 6 0.000175110 0.000079482 -0.000571105 27 6 -0.000195637 -0.000015924 0.000274515 28 6 0.001318826 -0.000270843 -0.000778807 29 6 0.000087390 -0.000155491 -0.000033042 30 6 0.000052856 -0.000124362 0.000218422 31 6 0.000671133 0.000464484 -0.000232566 32 1 -0.000201958 -0.000036675 -0.000114188 33 1 0.000132199 -0.000055023 -0.000386660 34 1 0.001104487 -0.000703828 -0.000484465 35 1 -0.000192562 0.000307856 -0.000066257 36 1 0.000098855 -0.000097492 -0.000092488 37 1 -0.000168166 0.000241752 -0.000113980 38 1 0.000361823 -0.000143448 0.000075675 39 1 0.000064763 -0.000017302 0.000319614 40 1 -0.000261599 0.000253884 -0.000132261 41 1 -0.000012323 0.000175765 0.000190457 42 1 0.000169731 -0.000083241 0.000067599 43 1 -0.000160111 0.000015965 0.000092974 44 1 -0.000282636 0.000281629 -0.000513176 45 1 -0.000049667 -0.000329703 0.000750655 46 1 0.000156474 0.000172267 -0.000006973 47 1 -0.000133128 -0.000333772 0.000062264 48 1 -0.000005431 -0.000260790 0.000234074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090749 RMS 0.000584732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002424129 RMS 0.000461374 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-04 DEPred=-3.10D-04 R= 3.48D-01 Trust test= 3.48D-01 RLast= 2.42D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00253 0.00298 0.00427 0.00595 0.00781 Eigenvalues --- 0.01085 0.01104 0.01249 0.01493 0.01564 Eigenvalues --- 0.01643 0.01694 0.01749 0.01794 0.01799 Eigenvalues --- 0.02034 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02466 Eigenvalues --- 0.02509 0.02529 0.02567 0.04195 0.04511 Eigenvalues --- 0.04926 0.05375 0.05465 0.05568 0.05625 Eigenvalues --- 0.05877 0.06606 0.07290 0.09494 0.12551 Eigenvalues --- 0.15538 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16047 0.16339 0.16686 Eigenvalues --- 0.17623 0.18776 0.20357 0.21973 0.22160 Eigenvalues --- 0.22362 0.22724 0.23269 0.23518 0.23718 Eigenvalues --- 0.23740 0.24413 0.24629 0.24885 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25175 Eigenvalues --- 0.26289 0.27257 0.28403 0.28959 0.28996 Eigenvalues --- 0.30652 0.31132 0.33022 0.34259 0.34502 Eigenvalues --- 0.34543 0.34627 0.34783 0.34835 0.35168 Eigenvalues --- 0.35402 0.35491 0.35505 0.35555 0.35570 Eigenvalues --- 0.35612 0.35688 0.35828 0.35965 0.36037 Eigenvalues --- 0.36197 0.39500 0.40278 0.41980 0.42608 Eigenvalues --- 0.43146 0.43232 0.44454 0.45836 0.46585 Eigenvalues --- 0.46785 0.46815 0.46981 0.47162 0.47606 Eigenvalues --- 0.47946 0.48172 0.48397 0.49894 0.51890 Eigenvalues --- 0.52178 0.53674 0.54034 0.56288 0.59765 Eigenvalues --- 0.63164 0.64291 1.28433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.11984233D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37030 0.25873 0.26347 0.10749 Iteration 1 RMS(Cart)= 0.05477761 RMS(Int)= 0.00038248 Iteration 2 RMS(Cart)= 0.00095034 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27588 0.00003 0.00233 -0.00227 0.00006 3.27594 R2 3.24546 0.00037 0.00089 -0.00023 0.00066 3.24612 R3 2.55842 0.00081 0.00157 -0.00081 0.00076 2.55917 R4 2.54433 -0.00151 -0.00371 0.00229 -0.00143 2.54290 R5 2.65696 -0.00093 -0.00336 0.00223 -0.00113 2.65583 R6 1.84223 -0.00032 -0.00261 0.00208 -0.00053 1.84170 R7 2.55670 -0.00101 -0.00015 -0.00081 -0.00096 2.55574 R8 2.53808 0.00114 0.00216 -0.00089 0.00127 2.53935 R9 2.73982 -0.00186 -0.00362 0.00141 -0.00221 2.73761 R10 2.49442 -0.00003 -0.00030 0.00023 -0.00007 2.49436 R11 2.56971 -0.00023 -0.00016 -0.00009 -0.00025 2.56946 R12 2.50038 -0.00239 -0.00256 0.00042 -0.00213 2.49825 R13 2.46277 -0.00047 -0.00131 0.00091 -0.00041 2.46236 R14 2.60831 -0.00065 -0.00052 -0.00007 -0.00059 2.60772 R15 2.19251 -0.00104 -0.00053 0.00014 -0.00039 2.19212 R16 2.04283 -0.00023 -0.00017 -0.00021 -0.00038 2.04245 R17 2.04136 0.00017 0.00034 -0.00014 0.00020 2.04156 R18 2.93752 -0.00097 -0.00048 -0.00070 -0.00118 2.93634 R19 2.05928 0.00051 0.00064 0.00019 0.00083 2.06010 R20 2.05902 0.00081 0.00080 -0.00005 0.00075 2.05976 R21 2.95753 -0.00060 -0.00138 0.00084 -0.00055 2.95698 R22 2.88362 0.00014 0.00106 -0.00122 -0.00016 2.88346 R23 2.90153 0.00025 -0.00014 0.00041 0.00027 2.90180 R24 2.84921 -0.00083 -0.00148 0.00033 -0.00114 2.84807 R25 2.06289 0.00034 0.00068 -0.00040 0.00029 2.06317 R26 2.06377 0.00002 -0.00019 0.00012 -0.00008 2.06369 R27 2.06367 0.00030 0.00027 0.00014 0.00041 2.06408 R28 2.06435 -0.00030 0.00001 -0.00027 -0.00026 2.06408 R29 2.58096 0.00010 0.00016 -0.00004 0.00012 2.58108 R30 2.04068 -0.00011 -0.00008 -0.00008 -0.00016 2.04052 R31 2.78708 -0.00013 -0.00025 0.00019 -0.00006 2.78702 R32 2.71139 0.00068 0.00064 0.00015 0.00079 2.71218 R33 2.64751 -0.00086 -0.00080 -0.00009 -0.00089 2.64662 R34 2.64709 -0.00112 -0.00083 -0.00030 -0.00113 2.64596 R35 2.61836 0.00023 -0.00022 0.00045 0.00022 2.61859 R36 2.04872 0.00019 0.00040 -0.00014 0.00026 2.04897 R37 2.64630 -0.00088 -0.00049 -0.00044 -0.00092 2.64538 R38 2.04804 0.00002 0.00021 -0.00018 0.00003 2.04807 R39 2.64500 -0.00061 -0.00053 -0.00012 -0.00065 2.64435 R40 2.61912 0.00035 -0.00014 0.00048 0.00034 2.61946 R41 2.04841 -0.00006 0.00015 -0.00023 -0.00008 2.04833 R42 2.04748 0.00010 0.00011 -0.00003 0.00008 2.04757 R43 2.63440 -0.00039 -0.00015 -0.00026 -0.00041 2.63399 R44 2.63557 0.00021 -0.00005 0.00031 0.00025 2.63582 R45 2.61757 0.00001 0.00050 -0.00053 -0.00002 2.61754 R46 2.04411 -0.00003 -0.00011 0.00013 0.00002 2.04413 R47 2.61744 -0.00022 0.00034 -0.00052 -0.00018 2.61726 R48 2.62711 0.00023 -0.00010 0.00031 0.00021 2.62733 R49 2.04700 -0.00007 0.00003 -0.00012 -0.00008 2.04692 R50 2.61646 -0.00023 -0.00029 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0.00021 0.00116 -0.00029 0.00086 2.09866 A56 2.09880 -0.00059 -0.00208 0.00044 -0.00164 2.09716 A57 2.09068 0.00029 0.00056 -0.00001 0.00056 2.09124 A58 2.09099 0.00056 0.00138 -0.00023 0.00115 2.09215 A59 2.10150 -0.00085 -0.00194 0.00023 -0.00171 2.09979 A60 2.08558 0.00060 0.00155 -0.00026 0.00129 2.08687 A61 2.09863 -0.00062 -0.00208 0.00043 -0.00164 2.09699 A62 2.09897 0.00003 0.00053 -0.00017 0.00036 2.09932 A63 2.10661 -0.00005 -0.00035 0.00024 -0.00011 2.10650 A64 2.08700 -0.00035 -0.00146 0.00046 -0.00101 2.08599 A65 2.08955 0.00040 0.00182 -0.00070 0.00112 2.09068 A66 2.10049 -0.00060 -0.00035 -0.00126 -0.00160 2.09888 A67 2.13931 0.00037 0.00001 0.00096 0.00097 2.14027 A68 2.04310 0.00022 0.00025 0.00021 0.00045 2.04356 A69 2.09293 0.00001 0.00047 -0.00042 0.00005 2.09297 A70 2.09005 -0.00017 -0.00123 0.00066 -0.00056 2.08949 A71 2.10020 0.00016 0.00074 -0.00023 0.00051 2.10071 A72 2.06778 0.00025 0.00147 -0.00092 0.00056 2.06834 A73 2.07647 -0.00016 -0.00017 -0.00008 -0.00025 2.07623 A74 2.13893 -0.00009 -0.00131 0.00100 -0.00031 2.13862 A75 2.06149 0.00007 0.00098 -0.00073 0.00024 2.06173 A76 2.10407 -0.00023 -0.00205 0.00129 -0.00076 2.10331 A77 2.11763 0.00016 0.00107 -0.00056 0.00052 2.11814 A78 2.08149 0.00004 -0.00019 0.00031 0.00012 2.08161 A79 2.11725 0.00015 0.00112 -0.00065 0.00047 2.11772 A80 2.08444 -0.00018 -0.00093 0.00034 -0.00059 2.08385 A81 2.08267 0.00035 0.00067 0.00027 0.00093 2.08360 A82 2.05204 -0.00011 -0.00046 0.00004 -0.00042 2.05162 A83 2.14841 -0.00025 -0.00020 -0.00034 -0.00054 2.14788 A84 3.14002 0.00012 -0.00019 0.00593 0.00574 3.14576 A85 3.14634 -0.00028 -0.00261 -0.00334 -0.00595 3.14039 D1 0.00723 -0.00036 -0.00448 -0.00269 -0.00717 0.00006 D2 3.12069 0.00005 0.00774 -0.00713 0.00063 3.12132 D3 0.00335 0.00029 0.00267 0.00310 0.00578 0.00913 D4 -3.11771 0.00016 0.00345 0.00017 0.00362 -3.11409 D5 1.27186 -0.00009 -0.03117 0.02641 -0.00476 1.26710 D6 -0.84361 0.00089 -0.02915 0.02516 -0.00400 -0.84761 D7 -2.94294 -0.00020 -0.03043 0.02409 -0.00634 -2.94928 D8 0.00448 0.00007 0.00097 0.00046 0.00143 0.00592 D9 3.08285 0.00004 -0.00334 0.00453 0.00117 3.08402 D10 -0.00617 -0.00004 -0.00064 -0.00048 -0.00111 -0.00729 D11 -3.13339 -0.00021 -0.00500 0.00140 -0.00360 -3.13699 D12 -3.07777 -0.00002 0.00444 -0.00521 -0.00079 -3.07856 D13 0.07820 -0.00019 0.00007 -0.00333 -0.00327 0.07492 D14 -1.58225 -0.00015 -0.01260 0.00970 -0.00289 -1.58515 D15 2.55460 0.00012 -0.01065 0.00981 -0.00085 2.55374 D16 0.51320 -0.00007 -0.01253 0.01042 -0.00211 0.51109 D17 1.48235 -0.00014 -0.01809 0.01492 -0.00317 1.47918 D18 -0.66399 0.00012 -0.01615 0.01503 -0.00112 -0.66511 D19 -2.70538 -0.00007 -0.01802 0.01563 -0.00238 -2.70777 D20 -0.00150 -0.00009 -0.00104 -0.00032 -0.00136 -0.00285 D21 3.13174 0.00001 -0.00038 0.00054 0.00016 3.13190 D22 -0.00204 0.00007 0.00067 0.00005 0.00073 -0.00130 D23 -3.13512 -0.00003 0.00000 -0.00081 -0.00081 -3.13593 D24 0.00484 -0.00002 0.00000 0.00024 0.00025 0.00509 D25 3.13138 0.00016 0.00457 -0.00170 0.00286 3.13424 D26 -0.01571 0.00032 0.00498 0.00148 0.00645 -0.00926 D27 -3.12896 -0.00009 -0.00732 0.00589 -0.00140 -3.13037 D28 0.01862 -0.00010 -0.00288 0.00100 -0.00187 0.01675 D29 -3.13236 -0.00013 -0.00340 0.00025 -0.00315 -3.13551 D30 0.95574 -0.00001 -0.00177 -0.00633 -0.00810 0.94763 D31 3.08057 -0.00032 -0.00545 -0.00305 -0.00850 3.07207 D32 -1.08810 0.00040 -0.00310 -0.00325 -0.00635 -1.09444 D33 3.08291 -0.00014 -0.00045 -0.00898 -0.00943 3.07348 D34 -1.07544 -0.00045 -0.00413 -0.00569 -0.00982 -1.08527 D35 1.03908 0.00028 -0.00178 -0.00590 -0.00768 1.03140 D36 -1.10643 -0.00008 -0.00058 -0.00790 -0.00848 -1.11491 D37 1.01840 -0.00040 -0.00426 -0.00461 -0.00887 1.00953 D38 3.13292 0.00033 -0.00191 -0.00482 -0.00672 3.12620 D39 -1.08435 0.00084 0.03895 0.00539 0.04434 -1.04001 D40 1.05314 0.00086 0.03551 0.00684 0.04234 1.09548 D41 3.11602 0.00028 0.03480 0.00599 0.04079 -3.12638 D42 3.08542 0.00069 0.03937 0.00461 0.04399 3.12941 D43 -1.06027 0.00071 0.03593 0.00607 0.04199 -1.01828 D44 1.00260 0.00013 0.03521 0.00522 0.04044 1.04304 D45 0.98109 0.00080 0.03882 0.00536 0.04419 1.02527 D46 3.11858 0.00082 0.03537 0.00682 0.04218 -3.12242 D47 -1.10173 0.00024 0.03466 0.00597 0.04063 -1.06110 D48 -0.03473 0.00000 -0.00309 0.02503 0.02193 -0.01280 D49 3.13342 0.00020 0.00018 0.02916 0.02934 -3.12043 D50 2.03629 0.00047 -0.00084 0.02251 0.02167 2.05796 D51 -1.07874 0.00067 0.00243 0.02664 0.02907 -1.04967 D52 -2.13804 -0.00027 -0.00050 0.02206 0.02156 -2.11648 D53 1.03011 -0.00007 0.00277 0.02619 0.02896 1.05907 D54 1.02158 -0.00046 -0.00968 0.00101 -0.00866 1.01291 D55 3.11796 -0.00051 -0.00913 0.00052 -0.00861 3.10936 D56 -1.07740 -0.00035 -0.00719 -0.00021 -0.00740 -1.08480 D57 -1.12512 0.00009 -0.00288 -0.00317 -0.00606 -1.13117 D58 0.97127 0.00004 -0.00233 -0.00367 -0.00600 0.96527 D59 3.05909 0.00020 -0.00040 -0.00439 -0.00479 3.05430 D60 3.09542 0.00009 -0.00593 0.00000 -0.00592 3.08949 D61 -1.09138 0.00004 -0.00538 -0.00049 -0.00586 -1.09725 D62 0.99644 0.00021 -0.00344 -0.00121 -0.00465 0.99178 D63 2.38905 -0.00034 -0.00302 -0.00074 -0.00376 2.38529 D64 -0.78344 0.00011 0.01039 -0.00558 0.00481 -0.77863 D65 -1.74054 0.00001 -0.00733 0.00277 -0.00457 -1.74511 D66 1.37015 0.00047 0.00608 -0.00208 0.00400 1.37416 D67 0.32878 0.00013 -0.00308 0.00008 -0.00301 0.32577 D68 -2.84371 0.00058 0.01033 -0.00477 0.00556 -2.83815 D69 -0.01284 -0.00018 -0.00053 -0.00299 -0.00352 -0.01636 D70 3.13893 -0.00014 0.00005 -0.00217 -0.00213 3.13681 D71 3.10613 -0.00003 -0.00134 0.00021 -0.00113 3.10500 D72 -0.02528 0.00001 -0.00076 0.00102 0.00026 -0.02501 D73 2.82774 0.00004 -0.00182 0.00305 0.00123 2.82897 D74 -0.31108 0.00003 -0.00257 0.00337 0.00080 -0.31028 D75 -0.32451 0.00000 -0.00241 0.00218 -0.00023 -0.32474 D76 2.81986 -0.00001 -0.00316 0.00251 -0.00066 2.81920 D77 3.13380 -0.00002 -0.00197 0.00126 -0.00071 3.13310 D78 -0.02421 -0.00008 -0.00349 0.00160 -0.00189 -0.02611 D79 -0.01055 -0.00001 -0.00123 0.00094 -0.00028 -0.01083 D80 3.11462 -0.00007 -0.00274 0.00128 -0.00147 3.11315 D81 -3.13771 0.00004 0.00200 -0.00108 0.00092 -3.13679 D82 -0.00360 0.00007 0.00288 -0.00136 0.00151 -0.00209 D83 0.00661 0.00003 0.00126 -0.00076 0.00050 0.00711 D84 3.14072 0.00006 0.00214 -0.00105 0.00109 -3.14137 D85 0.00763 -0.00001 0.00005 -0.00036 -0.00031 0.00732 D86 3.13987 -0.00002 -0.00024 -0.00024 -0.00047 3.13939 D87 -3.11778 0.00004 0.00157 -0.00070 0.00087 -3.11691 D88 0.01446 0.00003 0.00128 -0.00057 0.00071 0.01516 D89 3.13676 0.00004 0.00143 -0.00069 0.00075 3.13751 D90 -0.00071 0.00003 0.00111 -0.00040 0.00070 -0.00001 D91 0.00453 0.00004 0.00171 -0.00081 0.00090 0.00542 D92 -3.13295 0.00004 0.00138 -0.00053 0.00085 -3.13209 D93 -3.14063 -0.00002 -0.00140 0.00087 -0.00053 -3.14117 D94 0.00489 -0.00005 -0.00186 0.00085 -0.00101 0.00388 D95 -0.00316 -0.00002 -0.00107 0.00058 -0.00049 -0.00365 D96 -3.14082 -0.00004 -0.00153 0.00057 -0.00097 3.14140 D97 0.00016 -0.00001 -0.00012 0.00001 -0.00011 0.00004 D98 -3.13394 -0.00004 -0.00099 0.00029 -0.00070 -3.13464 D99 3.13782 0.00001 0.00034 0.00002 0.00036 3.13818 D100 0.00373 -0.00002 -0.00053 0.00030 -0.00023 0.00350 D101 -3.11086 0.00003 0.00165 0.00063 0.00227 -3.10859 D102 0.02813 0.00000 -0.00130 0.00318 0.00187 0.03000 D103 0.00560 -0.00016 -0.00145 -0.00327 -0.00472 0.00088 D104 -3.13860 -0.00019 -0.00440 -0.00072 -0.00512 3.13947 D105 -0.01931 -0.00004 -0.00362 0.00308 -0.00054 -0.01985 D106 3.10977 -0.00003 -0.00232 -0.00006 -0.00238 3.10739 D107 -3.13517 0.00017 -0.00044 0.00711 0.00667 -3.12850 D108 -0.00608 0.00018 0.00086 0.00397 0.00483 -0.00126 D109 3.13735 0.00008 0.00107 0.00095 0.00203 3.13938 D110 -0.00175 0.00004 0.00125 0.00034 0.00159 -0.00016 D111 -0.00163 0.00010 0.00405 -0.00162 0.00243 0.00080 D112 -3.14073 0.00007 0.00422 -0.00223 0.00199 -3.13874 D113 -3.14109 0.00004 -0.00017 0.00149 0.00132 -3.13977 D114 0.00125 -0.00003 -0.00067 -0.00015 -0.00082 0.00043 D115 -0.00200 0.00007 -0.00034 0.00210 0.00176 -0.00024 D116 3.14034 0.00000 -0.00084 0.00046 -0.00038 3.13996 D117 0.00165 -0.00006 -0.00028 -0.00147 -0.00175 -0.00010 D118 -3.14137 -0.00006 0.00037 -0.00280 -0.00243 3.13939 D119 -3.14069 0.00001 0.00022 0.00019 0.00041 -3.14029 D120 -0.00053 0.00001 0.00087 -0.00114 -0.00027 -0.00080 D121 3.13176 -0.00005 0.00129 -0.00469 -0.00339 3.12837 D122 0.00247 -0.00007 0.00001 -0.00160 -0.00159 0.00088 D123 -0.00843 -0.00005 0.00066 -0.00339 -0.00273 -0.01116 D124 -3.13772 -0.00006 -0.00063 -0.00030 -0.00093 -3.13865 Item Value Threshold Converged? Maximum Force 0.002424 0.000002 NO RMS Force 0.000461 0.000001 NO Maximum Displacement 0.225023 0.000006 NO RMS Displacement 0.054941 0.000004 NO Predicted change in Energy=-1.795391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995518 7.897837 6.663571 2 9 0 -1.989823 10.848451 2.859393 3 9 0 2.381551 9.457590 -0.026730 4 8 0 1.081683 8.391400 4.454199 5 7 0 1.126641 11.163447 5.082978 6 7 0 2.161349 10.896741 5.912035 7 7 0 2.711968 12.540610 4.458838 8 7 0 -0.506417 7.357800 6.489319 9 7 0 3.789939 4.312319 12.001150 10 6 0 3.082388 11.747337 5.499170 11 6 0 1.474802 12.137438 4.225172 12 6 0 -0.096520 10.389627 5.144244 13 6 0 -0.060231 9.165962 4.187288 14 6 0 -1.360020 8.314048 4.369728 15 6 0 -1.373002 7.101208 3.428019 16 6 0 -1.494419 7.851141 5.797700 17 6 0 -2.215129 7.207750 8.029409 18 6 0 -0.891994 6.996780 7.764170 19 6 0 2.994523 4.767287 11.289842 20 6 0 0.107939 6.426469 8.686120 21 6 0 -0.120032 6.391104 10.067522 22 6 0 0.820819 5.844233 10.925360 23 6 0 2.014521 5.330246 10.405229 24 6 0 2.258473 5.367314 9.027827 25 6 0 1.307868 5.912904 8.179232 26 6 0 0.059095 9.655824 2.747133 27 6 0 1.173182 9.318313 1.980508 28 6 0 1.293126 9.799108 0.687033 29 6 0 0.338930 10.616942 0.104909 30 6 0 -0.777592 10.960792 0.858658 31 6 0 -0.896193 10.479097 2.151185 32 1 0 4.054209 11.801859 5.969021 33 1 0 0.804208 12.520499 3.469713 34 1 0 0.918051 7.939442 5.302005 35 1 0 -2.215503 8.951340 4.137355 36 1 0 -2.768248 6.984115 8.929415 37 1 0 -1.030727 6.807173 10.483650 38 1 0 0.638217 5.822264 11.993435 39 1 0 3.183740 4.968751 8.627914 40 1 0 1.490299 5.937536 7.111459 41 1 0 1.941394 8.683616 2.401333 42 1 0 0.466759 10.975606 -0.909145 43 1 0 -1.554680 11.599002 0.455635 44 1 0 -0.938421 11.040462 4.907467 45 1 0 -0.197452 10.049823 6.174973 46 1 0 -0.496116 6.475161 3.606152 47 1 0 -2.271648 6.502966 3.594093 48 1 0 -1.365351 7.426276 2.385274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918264 0.000000 3 F 8.723865 5.419696 0.000000 4 O 4.663529 4.244368 4.785931 0.000000 5 N 5.491328 3.841341 5.531172 2.842821 0.000000 6 N 6.012613 5.152978 6.114620 3.093170 1.352438 7 N 7.680599 5.246758 5.452936 4.458004 2.190752 8 N 2.552965 5.249905 7.430233 2.780666 4.373514 9 N 9.348162 12.637183 13.157783 8.996112 10.094167 10 C 7.288033 5.788241 6.022432 4.044391 2.083048 11 C 6.625992 3.940871 5.107098 3.773566 1.343766 12 C 4.113583 3.002609 5.809346 2.420173 1.448680 13 C 4.044259 2.883990 4.879066 1.405402 2.490155 14 C 2.847771 3.016781 5.885226 2.444388 3.848543 15 C 3.706207 3.840005 5.620008 2.956877 5.048653 16 C 1.733555 4.226458 7.178287 2.955195 4.283942 17 C 1.717772 6.327285 9.544245 5.005210 5.957887 18 C 2.539298 6.332253 8.801692 4.098326 5.350214 19 C 8.190441 11.528085 12.265377 7.969892 9.106317 20 C 3.985860 7.609552 9.501092 4.766371 6.038157 21 C 4.703781 8.678778 10.842286 6.079038 7.012498 22 C 6.078204 9.899582 11.637890 6.959313 7.907021 23 C 6.759662 10.169808 11.224769 6.756894 7.946126 24 C 6.292669 9.281189 9.936322 5.607852 7.101974 25 C 4.975572 7.970889 9.003077 4.479952 6.098182 26 C 5.268745 2.373400 3.623177 2.357653 2.978045 27 C 6.428600 3.621928 2.347031 2.643235 3.609987 28 C 7.597783 4.074068 1.345644 4.027144 4.605809 29 C 7.843987 3.614398 2.352387 4.941765 5.069549 30 C 6.928052 2.342022 3.608838 4.794433 4.638109 31 C 5.606398 1.354256 4.065758 3.684338 3.627066 32 H 8.088414 6.863606 6.651497 4.770936 3.124627 33 H 6.782894 3.312829 4.908618 4.253900 2.132646 34 H 4.143865 4.783766 5.730796 0.974586 3.238161 35 H 2.846060 2.298510 6.223246 3.359369 4.117955 36 H 2.453689 7.237694 10.623137 6.068771 6.887094 37 H 4.432038 8.682229 11.363821 6.582274 7.266266 38 H 6.776392 10.751738 12.678295 7.977293 8.747640 39 H 7.114873 9.726893 9.782435 5.792500 7.427818 40 H 4.915887 7.369424 8.008674 3.639979 5.617573 41 H 6.569415 4.511186 2.586168 2.244716 3.742272 42 H 8.877277 4.500316 2.597971 5.985124 6.031274 43 H 7.369743 2.555529 4.506910 5.764342 5.365771 44 H 4.146281 2.310178 6.154185 3.362113 2.076153 45 H 3.563558 3.852722 6.742634 2.710649 2.045931 46 H 4.197479 4.681290 5.511231 2.623090 5.176328 47 H 3.448384 4.416158 6.594878 3.943450 5.956948 48 H 4.602569 3.510846 4.897271 3.346623 5.239664 6 7 8 9 10 6 N 0.000000 7 N 2.262139 0.000000 8 N 4.469266 6.429804 0.000000 9 N 9.115055 11.213977 7.623248 0.000000 10 C 1.319956 1.359700 5.755689 9.902316 0.000000 11 C 2.203675 1.322017 5.647702 11.272009 2.087961 12 C 2.438163 3.603348 3.342038 9.952657 3.474882 13 C 3.302388 4.375738 2.961060 9.971865 4.273241 14 C 4.631313 5.869657 2.477037 10.038651 5.726963 15 C 5.750482 6.880165 3.191922 10.389054 6.762151 16 C 4.759558 6.440293 1.303023 8.884283 6.018025 17 C 6.102908 8.091024 2.305231 7.760096 7.421162 18 C 5.288005 7.392416 1.379945 6.861402 6.594977 19 C 8.196658 10.352151 6.481695 1.160018 9.069769 20 C 5.647598 7.876142 2.463889 5.386667 6.878635 21 C 6.540147 8.791700 3.726571 4.831991 7.733987 22 C 7.242808 9.499148 4.871437 3.509952 8.330958 23 C 7.155153 9.372052 5.079415 2.595236 8.147933 24 C 6.347610 8.516895 4.248609 3.507000 7.337230 25 C 5.541411 7.729122 2.869697 4.830073 6.661250 26 C 3.996993 4.276642 4.427716 11.318528 4.592215 27 C 4.350266 4.346629 5.195579 11.503072 4.682543 28 C 5.409183 4.873958 6.547126 12.819835 5.491241 29 C 6.092800 5.318694 7.217847 13.898859 6.156493 30 C 5.846203 5.256820 6.690248 13.755713 6.087072 31 C 4.864872 4.753307 5.358529 12.530395 5.352247 32 H 2.098906 2.151282 6.389029 9.620272 1.080818 33 H 3.231619 2.149029 6.122844 12.209596 3.147472 34 H 3.265508 5.009972 1.943484 8.141394 4.384437 35 H 5.107926 6.104604 3.315430 10.928181 6.143272 36 H 6.979553 8.994081 3.348073 7.719059 8.287630 37 H 6.914736 9.120221 4.066052 5.636126 8.134370 38 H 8.065585 10.305667 5.827808 3.494760 9.124469 39 H 6.600177 8.656605 4.888599 3.489571 7.466494 40 H 5.146129 7.220074 2.528060 5.642583 6.236025 41 H 4.155879 4.438864 4.945826 10.708960 4.503870 42 H 7.028965 6.025399 8.292940 14.903645 6.964451 43 H 6.638851 5.925922 7.449295 14.661501 6.852858 44 H 3.261653 3.972034 4.031239 10.860278 4.125129 45 H 2.519990 4.196888 2.727867 9.097394 3.754412 46 H 5.650626 6.914372 3.015263 9.670788 6.647183 47 H 6.658046 7.876380 3.497015 10.593412 7.732946 48 H 6.076165 6.861531 4.193524 11.346313 6.939041 11 12 13 14 15 11 C 0.000000 12 C 2.523607 0.000000 13 C 3.344762 1.553846 0.000000 14 C 4.761873 2.550360 1.564767 0.000000 15 C 5.840296 3.922822 2.561848 1.535567 0.000000 16 C 5.446234 2.970697 2.525684 1.507133 2.488479 17 C 7.238069 4.789261 4.820796 3.917699 4.679029 18 C 6.674773 4.359839 4.265122 3.671032 4.363998 19 C 10.321737 8.884460 8.895288 8.912325 9.291433 20 C 7.374520 5.319145 5.269971 4.934481 5.504188 21 C 8.348467 6.342507 6.502351 6.140044 6.793908 22 C 9.215456 7.411033 7.563845 7.337053 7.912203 23 C 9.209901 7.598144 7.594742 7.531127 7.955695 24 C 8.337519 6.771398 6.575480 6.593529 6.895785 25 C 7.376129 5.587889 5.328198 5.234065 5.583292 26 C 3.216712 2.511737 1.525860 2.539108 3.006755 27 C 3.616208 3.573385 2.532666 3.624091 3.673405 28 C 4.244906 4.706013 3.805816 4.775650 4.679734 29 C 4.536373 5.063219 4.350918 5.135995 5.131683 30 C 4.217961 4.376795 3.849129 4.435323 4.674668 31 C 3.559935 3.099337 2.562981 3.134408 3.642498 32 H 3.131607 4.461301 5.201072 6.635996 7.616262 33 H 1.080348 2.855868 3.537667 4.815407 5.840437 34 H 4.369521 2.656623 1.924573 2.489795 3.076262 35 H 4.876196 2.751833 2.166507 1.091783 2.153127 36 H 8.166402 5.750058 5.880611 4.954046 5.676775 37 H 8.594065 6.497382 6.793374 6.305486 7.070045 38 H 10.046253 8.265111 8.520803 8.265763 8.890840 39 H 8.584560 7.230625 6.918026 7.068869 7.235342 40 H 6.838837 5.119477 4.623598 4.614024 4.808364 41 H 3.933571 3.819309 2.725581 3.861411 3.813571 42 H 5.359777 6.107714 5.433797 6.187691 6.099728 43 H 4.865911 5.056865 4.698755 5.113604 5.394277 44 H 2.737248 1.090159 2.191718 2.810738 4.230290 45 H 3.310030 1.089980 2.179663 2.761049 4.197857 46 H 6.027361 4.224742 2.787135 2.170457 1.092060 47 H 6.795692 4.715961 3.511950 2.170874 1.092262 48 H 5.800581 4.243029 2.824376 2.173989 1.092267 16 17 18 19 20 16 C 0.000000 17 C 2.431851 0.000000 18 C 2.227072 1.365850 0.000000 19 C 7.734622 6.612621 5.701405 0.000000 20 C 3.597251 2.537383 1.474827 4.226656 0.000000 21 C 4.717205 3.034839 2.503638 3.719045 1.400533 22 C 5.973349 4.411654 3.775608 2.453089 2.421031 23 C 6.316399 5.201873 4.266188 1.435224 2.791432 24 C 5.539613 4.939348 3.765293 2.453266 2.421440 25 C 4.157074 3.756405 2.487259 3.719293 1.400184 26 C 3.869916 6.250408 5.757234 10.270950 6.760376 27 C 4.882587 7.247368 6.565456 10.521067 7.379888 28 C 6.138722 8.540110 7.919195 11.858902 8.761550 29 C 6.589287 8.996861 8.560667 12.898580 9.552518 30 C 5.880298 8.220189 7.963201 12.704249 9.089192 31 C 4.534436 6.855277 6.605464 11.457640 7.754835 32 H 6.813575 8.040873 7.125747 8.883653 7.200729 33 H 5.701414 7.624469 7.199370 11.227832 8.051888 34 H 2.464452 4.217929 3.197988 7.087207 3.794417 35 H 2.118289 4.264762 4.327328 9.788194 5.697774 36 H 3.490274 1.079799 2.208685 6.610255 2.939833 37 H 4.823174 2.754373 2.729610 4.584072 2.161622 38 H 6.859417 5.076875 4.648410 2.675854 3.403614 39 H 6.180894 5.875296 4.633634 2.676239 3.404244 40 H 3.781057 4.023217 2.687629 4.592500 2.151635 41 H 4.902360 7.150531 6.295515 9.769970 6.924941 42 H 7.654428 10.064145 9.638654 13.919343 10.625089 43 H 6.525930 8.779598 8.662233 13.592190 9.862063 44 H 3.357592 5.105506 4.951189 9.775249 6.054917 45 H 2.580438 3.948080 3.511268 8.015970 4.419029 46 H 2.773592 4.801760 4.209266 8.610487 5.115988 47 H 2.697693 4.491319 4.420050 9.485236 5.621124 48 H 3.441195 5.711930 5.416738 10.264992 6.547585 21 22 23 24 25 21 C 0.000000 22 C 1.385696 0.000000 23 C 2.407443 1.399872 0.000000 24 C 2.790412 2.427948 1.399330 0.000000 25 C 2.415204 2.789830 2.407055 1.386157 0.000000 26 C 8.017392 9.054934 9.010036 7.916798 6.713909 27 C 8.697170 9.602280 9.358871 8.151869 7.073835 28 C 10.079935 10.985784 10.720750 9.494290 8.440133 29 C 10.831529 11.836094 11.698434 10.529089 9.394760 30 C 10.301340 11.404936 11.429609 10.355675 9.133516 31 C 8.943294 10.070563 10.154417 9.130742 7.876888 32 H 7.968580 8.397227 8.106914 7.347404 6.863470 33 H 9.052888 10.007970 10.063100 9.174725 8.129794 34 H 5.117140 6.001789 5.835499 4.721686 3.540798 35 H 6.790633 8.059180 8.384013 7.535146 6.163036 36 H 2.942788 4.261987 5.271450 5.281255 4.280770 37 H 1.084270 2.133209 3.385409 3.874461 3.402805 38 H 2.146546 1.083794 2.158400 3.409844 3.873602 39 H 3.874334 3.410003 2.157916 1.083929 2.147472 40 H 3.396645 3.873338 3.390063 2.141894 1.083525 41 H 8.262901 9.054104 8.678294 7.416793 6.439123 42 H 11.910046 12.903947 12.738945 11.550177 10.437289 43 H 11.025824 12.180948 12.289464 11.263061 10.008988 44 H 6.993744 8.143141 8.458831 7.705979 6.483989 45 H 5.342673 6.425732 6.712846 6.008014 4.837059 46 H 6.472852 7.463457 7.337682 6.181395 4.948086 47 H 6.822555 7.984032 8.132533 7.164996 5.846761 48 H 7.851073 8.956298 8.951903 7.841871 6.557922 26 27 28 29 30 26 C 0.000000 27 C 1.393849 0.000000 28 C 2.405696 1.385145 0.000000 29 C 2.825492 2.429050 1.384995 0.000000 30 C 2.443220 2.786000 2.380512 1.390321 0.000000 31 C 1.394815 2.378836 2.720155 2.394113 1.384457 32 H 5.562999 5.511493 6.287606 7.042381 7.083043 33 H 3.046913 3.550756 3.922795 3.893831 3.428175 34 H 3.195488 3.605374 4.989690 5.874879 5.634456 35 H 2.757320 4.033590 4.993387 5.055688 4.105525 36 H 7.304281 8.322901 9.610193 10.036130 9.214868 37 H 8.316022 9.135999 10.503603 11.140403 10.486043 38 H 10.026249 10.619193 12.003288 12.822463 12.344725 39 H 8.143441 8.194452 9.484954 10.613040 10.581022 40 H 5.909429 6.152795 7.498258 8.503778 8.335104 41 H 2.146581 1.081705 2.145554 3.402823 3.867591 42 H 3.908501 3.405252 2.148211 1.083183 2.161887 43 H 3.410451 3.868851 3.376857 2.161761 1.083331 44 H 2.753054 3.998969 4.932832 4.987541 4.052785 45 H 3.459933 4.472950 5.692290 6.120050 5.424908 46 H 3.341075 3.675974 4.771924 5.487290 5.267716 47 H 4.011261 4.732514 5.658901 5.992856 5.439395 48 H 2.670369 3.191831 3.947385 4.276095 3.894716 31 32 33 34 35 31 C 0.000000 32 H 6.389996 0.000000 33 H 2.966007 4.162390 0.000000 34 H 4.434975 5.019827 4.935214 0.000000 35 H 2.831871 7.126693 4.722637 3.492780 0.000000 36 H 7.852637 8.861181 8.557006 5.259235 5.209544 37 H 9.106652 8.437141 9.230623 5.650594 6.802692 38 H 10.995926 9.149761 10.841944 7.023957 8.924843 39 H 9.431743 7.383684 9.449767 5.002001 8.073287 40 H 7.136207 6.501468 7.554366 2.758482 5.626836 41 H 3.367228 5.188046 4.142016 3.164636 4.512786 42 H 3.386706 7.801388 4.655637 6.928228 6.062948 43 H 2.136043 7.867542 3.936772 6.556987 4.582779 44 H 2.813185 5.160714 2.700815 3.635722 2.566797 45 H 4.106505 4.603115 3.798157 2.541678 3.071007 46 H 4.278842 7.393397 6.185108 2.649510 3.061034 47 H 4.447862 8.586910 6.759221 3.892892 2.508550 48 H 3.097519 7.833300 5.642171 3.739597 2.473533 36 37 38 39 40 36 H 0.000000 37 H 2.337934 0.000000 38 H 4.726745 2.456597 0.000000 39 H 6.291165 4.958355 4.305218 0.000000 40 H 4.747159 4.299246 4.957117 2.471015 0.000000 41 H 8.227082 8.813534 10.094256 7.356218 5.470807 42 H 11.099303 12.223505 13.894707 11.593954 9.526798 43 H 9.724962 11.126421 13.088175 11.541187 9.253329 44 H 5.998191 7.001648 8.940152 8.227977 6.065981 45 H 4.857418 5.456540 7.240518 6.577740 4.542732 46 H 5.810228 6.906231 8.488787 6.405365 4.064735 47 H 5.379943 7.007028 8.915134 7.579870 5.181103 48 H 6.707415 8.128897 9.945044 8.105813 5.719084 41 42 43 44 45 41 H 0.000000 42 H 4.288010 0.000000 43 H 4.950530 2.517432 0.000000 44 H 4.486509 5.984289 4.528858 0.000000 45 H 4.547696 7.175164 6.078886 1.771150 0.000000 46 H 3.502900 6.447405 6.107377 4.767707 4.412057 47 H 4.891587 6.912491 6.027731 4.908291 4.852157 48 H 3.537756 5.177602 4.601194 4.427874 4.754872 46 47 48 46 H 0.000000 47 H 1.775791 0.000000 48 H 1.775030 1.770627 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322255 0.0728623 0.0654020 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1731325636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.1307108812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.013157 0.001173 0.005024 Rot= 1.000000 0.000223 -0.000205 0.000155 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2420 615. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3086 1615. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99538509 A.U. after 11 cycles NFock= 11 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 -0.000262483 0.000129440 -0.000139140 2 9 -0.000690513 -0.000250209 0.000149627 3 9 -0.000810637 0.000269030 0.000408887 4 8 -0.001482979 -0.000532083 0.001048101 5 7 -0.000845687 -0.001157658 0.000306060 6 7 -0.000066072 0.000140161 -0.000192089 7 7 -0.000737439 -0.000512616 0.000110330 8 7 0.000039411 0.000199637 -0.000532168 9 7 -0.000532543 0.000204936 -0.000232331 10 6 0.000207955 0.000186113 -0.000124881 11 6 0.000786088 0.000777755 0.000116430 12 6 0.000761300 0.000239564 0.000264426 13 6 0.000362041 0.000020731 0.000281277 14 6 0.000548552 0.000154682 0.000063296 15 6 0.000010942 -0.000006807 0.000081073 16 6 0.000392192 -0.000294744 0.000082263 17 6 -0.000037832 0.000162845 0.000126350 18 6 0.000250971 -0.000136329 -0.000290502 19 6 0.000856297 -0.000336569 0.000306330 20 6 0.000131103 -0.000016067 0.000040296 21 6 0.000281888 -0.000199530 -0.000320337 22 6 0.000036884 0.000031996 -0.000596797 23 6 -0.000040222 -0.000041266 0.000236567 24 6 -0.000573824 0.000204603 0.000254368 25 6 -0.000197387 0.000052659 0.000142069 26 6 0.000127785 0.000013128 -0.000290753 27 6 -0.000159398 -0.000210030 -0.000067049 28 6 0.000815874 -0.000233996 -0.000606232 29 6 0.000020324 -0.000006930 0.000032700 30 6 0.000045008 -0.000069592 0.000088458 31 6 0.000364246 0.000026256 -0.000226227 32 1 -0.000006508 0.000013696 -0.000015888 33 1 0.000045566 -0.000045850 -0.000191803 34 1 0.000359517 0.000535361 -0.000394200 35 1 -0.000213941 0.000509186 -0.000281436 36 1 0.000055840 -0.000016615 -0.000006153 37 1 -0.000098534 0.000134433 -0.000049674 38 1 0.000174430 -0.000074585 0.000062965 39 1 0.000058527 -0.000019838 0.000148027 40 1 -0.000117620 0.000114705 -0.000047103 41 1 -0.000043727 0.000152448 0.000057488 42 1 0.000095515 -0.000054522 0.000024380 43 1 -0.000092091 0.000011153 0.000059004 44 1 -0.000008366 -0.000038745 -0.000143396 45 1 0.000112215 -0.000044098 0.000238553 46 1 0.000020108 0.000099877 -0.000014155 47 1 -0.000056585 -0.000120675 0.000021168 48 1 0.000113811 0.000034963 0.000011818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482979 RMS 0.000341501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001229247 RMS 0.000254914 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.39D-04 DEPred=-1.80D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.5227D-01 4.4462D-01 Trust test= 7.75D-01 RLast= 1.48D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00299 0.00614 0.00716 0.00824 Eigenvalues --- 0.01091 0.01105 0.01294 0.01505 0.01606 Eigenvalues --- 0.01663 0.01702 0.01789 0.01797 0.01962 Eigenvalues --- 0.02049 0.02107 0.02116 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02209 0.02217 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.02988 0.04241 0.04485 Eigenvalues --- 0.05059 0.05376 0.05463 0.05591 0.05619 Eigenvalues --- 0.05889 0.06659 0.07829 0.09495 0.12606 Eigenvalues --- 0.15639 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16053 0.16356 0.17306 Eigenvalues --- 0.17458 0.18959 0.20787 0.21984 0.22066 Eigenvalues --- 0.22477 0.22712 0.23073 0.23503 0.23706 Eigenvalues --- 0.23844 0.24166 0.24615 0.24907 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25025 0.25591 Eigenvalues --- 0.26139 0.27029 0.27934 0.28936 0.29487 Eigenvalues --- 0.30794 0.31048 0.32974 0.34492 0.34543 Eigenvalues --- 0.34622 0.34640 0.34784 0.34947 0.35170 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35757 0.35875 0.35938 0.36043 Eigenvalues --- 0.37605 0.39966 0.40214 0.41997 0.42598 Eigenvalues --- 0.43252 0.43260 0.45253 0.45836 0.46198 Eigenvalues --- 0.46808 0.46896 0.46970 0.47153 0.47541 Eigenvalues --- 0.47931 0.48060 0.48243 0.49923 0.51927 Eigenvalues --- 0.53349 0.53649 0.54044 0.56667 0.59428 Eigenvalues --- 0.62766 0.64423 1.28474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.31336717D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.45699 0.17911 0.10005 0.13222 0.13164 Iteration 1 RMS(Cart)= 0.01757416 RMS(Int)= 0.00007256 Iteration 2 RMS(Cart)= 0.00012171 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27594 0.00002 0.00156 -0.00153 0.00003 3.27597 R2 3.24612 0.00018 0.00036 0.00019 0.00056 3.24668 R3 2.55917 0.00057 0.00078 -0.00001 0.00077 2.55994 R4 2.54290 -0.00094 -0.00200 0.00069 -0.00130 2.54160 R5 2.65583 -0.00079 -0.00187 0.00066 -0.00121 2.65461 R6 1.84170 -0.00065 -0.00156 0.00082 -0.00074 1.84096 R7 2.55574 -0.00008 0.00023 -0.00068 -0.00045 2.55529 R8 2.53935 0.00047 0.00105 -0.00013 0.00092 2.54027 R9 2.73761 -0.00085 -0.00155 -0.00032 -0.00187 2.73574 R10 2.49436 0.00005 -0.00019 0.00020 0.00001 2.49436 R11 2.56946 -0.00025 -0.00001 -0.00032 -0.00034 2.56913 R12 2.49825 -0.00071 -0.00098 -0.00045 -0.00142 2.49683 R13 2.46236 -0.00051 -0.00071 0.00019 -0.00052 2.46184 R14 2.60772 -0.00032 -0.00009 -0.00045 -0.00054 2.60718 R15 2.19212 -0.00059 -0.00020 -0.00016 -0.00036 2.19176 R16 2.04245 -0.00001 0.00001 -0.00019 -0.00018 2.04227 R17 2.04156 0.00009 0.00014 0.00006 0.00019 2.04176 R18 2.93634 -0.00012 0.00032 -0.00103 -0.00071 2.93563 R19 2.06010 0.00002 0.00012 0.00026 0.00038 2.06048 R20 2.05976 0.00023 0.00016 0.00044 0.00061 2.06037 R21 2.95698 -0.00123 -0.00044 -0.00175 -0.00218 2.95480 R22 2.88346 0.00021 0.00061 -0.00038 0.00023 2.88369 R23 2.90180 -0.00006 -0.00023 0.00027 0.00003 2.90183 R24 2.84807 -0.00084 -0.00036 -0.00124 -0.00160 2.84647 R25 2.06317 0.00052 0.00036 0.00040 0.00076 2.06393 R26 2.06369 -0.00004 -0.00013 0.00004 -0.00008 2.06361 R27 2.06408 0.00011 0.00002 0.00029 0.00032 2.06439 R28 2.06408 0.00000 0.00014 -0.00026 -0.00012 2.06397 R29 2.58108 0.00023 0.00003 0.00022 0.00025 2.58134 R30 2.04052 -0.00003 0.00000 -0.00010 -0.00010 2.04042 R31 2.78702 -0.00007 -0.00012 0.00001 -0.00011 2.78691 R32 2.71218 0.00032 0.00012 0.00056 0.00068 2.71286 R33 2.64662 -0.00040 -0.00019 -0.00056 -0.00076 2.64587 R34 2.64596 -0.00048 -0.00011 -0.00082 -0.00093 2.64503 R35 2.61859 0.00003 -0.00024 0.00036 0.00012 2.61871 R36 2.04897 0.00012 0.00017 0.00008 0.00025 2.04922 R37 2.64538 -0.00036 0.00003 -0.00076 -0.00073 2.64465 R38 2.04807 0.00003 0.00013 -0.00007 0.00005 2.04813 R39 2.64435 -0.00029 -0.00011 -0.00043 -0.00054 2.64381 R40 2.61946 0.00008 -0.00023 0.00045 0.00022 2.61968 R41 2.04833 0.00000 0.00013 -0.00017 -0.00003 2.04830 R42 2.04757 0.00003 0.00003 0.00004 0.00007 2.04764 R43 2.63399 -0.00005 0.00004 -0.00026 -0.00022 2.63377 R44 2.63582 -0.00001 -0.00017 0.00027 0.00010 2.63592 R45 2.61754 0.00010 0.00035 -0.00026 0.00009 2.61763 R46 2.04413 -0.00010 -0.00007 -0.00004 -0.00011 2.04402 R47 2.61726 -0.00008 0.00032 -0.00046 -0.00014 2.61712 R48 2.62733 0.00009 -0.00015 0.00032 0.00018 2.62750 R49 2.04692 -0.00003 0.00006 -0.00013 -0.00007 2.04685 R50 2.61624 -0.00013 -0.00012 -0.00010 -0.00021 2.61603 R51 2.04720 0.00005 0.00005 0.00006 0.00011 2.04731 A1 1.56374 -0.00041 -0.00030 -0.00067 -0.00097 1.56276 A2 1.85915 0.00021 0.00091 0.00192 0.00282 1.86197 A3 1.91350 -0.00024 -0.00109 0.00138 0.00029 1.91379 A4 2.11146 0.00013 -0.00131 0.00101 -0.00029 2.11117 A5 2.25612 0.00011 0.00220 -0.00217 0.00004 2.25616 A6 1.78752 0.00008 0.00144 -0.00255 -0.00111 1.78640 A7 1.78468 0.00028 0.00136 -0.00186 -0.00050 1.78418 A8 1.95794 -0.00017 -0.00016 -0.00009 -0.00025 1.95769 A9 2.00996 -0.00013 -0.00152 0.00270 0.00118 2.01114 A10 2.12227 0.00008 0.00093 -0.00147 -0.00055 2.12172 A11 2.15093 0.00004 0.00059 -0.00122 -0.00063 2.15030 A12 1.92910 0.00001 -0.00019 0.00033 0.00015 1.92924 A13 2.14428 0.00006 -0.00051 0.00090 0.00040 2.14468 A14 2.20974 -0.00007 0.00070 -0.00122 -0.00052 2.20922 A15 1.95507 -0.00009 -0.00079 0.00070 -0.00010 1.95497 A16 1.90072 0.00010 0.00239 -0.00233 0.00005 1.90077 A17 1.85949 -0.00007 -0.00089 0.00043 -0.00045 1.85904 A18 1.93309 -0.00009 -0.00106 0.00004 -0.00101 1.93208 A19 1.91669 0.00010 0.00044 0.00006 0.00050 1.91719 A20 1.89652 0.00006 -0.00004 0.00112 0.00108 1.89760 A21 1.91350 -0.00042 0.00092 -0.00153 -0.00061 1.91289 A22 1.93128 -0.00014 -0.00179 0.00024 -0.00155 1.92973 A23 1.86779 0.00051 0.00059 0.00098 0.00156 1.86935 A24 1.91510 0.00030 0.00034 -0.00068 -0.00034 1.91476 A25 1.90739 0.00042 0.00010 0.00139 0.00149 1.90889 A26 1.92814 -0.00067 -0.00014 -0.00036 -0.00049 1.92765 A27 1.94500 0.00026 -0.00129 0.00122 -0.00007 1.94493 A28 1.93025 -0.00068 -0.00174 -0.00199 -0.00372 1.92653 A29 1.88416 0.00001 0.00076 -0.00025 0.00051 1.88468 A30 1.91528 0.00005 0.00079 -0.00190 -0.00110 1.91417 A31 1.90063 -0.00007 0.00068 0.00133 0.00201 1.90264 A32 1.88711 0.00044 0.00087 0.00170 0.00258 1.88969 A33 1.92406 -0.00012 -0.00102 0.00016 -0.00086 1.92320 A34 1.92443 0.00012 0.00071 0.00021 0.00091 1.92534 A35 1.92873 -0.00006 -0.00023 0.00020 -0.00003 1.92871 A36 1.89847 0.00001 0.00053 -0.00044 0.00009 1.89857 A37 1.89727 0.00000 -0.00038 -0.00026 -0.00063 1.89664 A38 1.89011 0.00004 0.00041 0.00011 0.00052 1.89063 A39 1.98412 0.00052 0.00010 0.00088 0.00099 1.98511 A40 2.14383 0.00061 -0.00116 0.00214 0.00098 2.14482 A41 2.15505 -0.00112 0.00108 -0.00297 -0.00189 2.15316 A42 1.92596 0.00007 -0.00022 0.00072 0.00050 1.92645 A43 2.10973 0.00002 0.00094 -0.00090 0.00004 2.10977 A44 2.24733 -0.00008 -0.00076 0.00022 -0.00054 2.24679 A45 1.99289 0.00000 0.00059 -0.00085 -0.00026 1.99263 A46 2.08201 -0.00001 -0.00030 0.00029 -0.00001 2.08201 A47 2.20822 0.00001 -0.00029 0.00056 0.00027 2.20850 A48 2.11296 0.00007 0.00027 0.00012 0.00039 2.11335 A49 2.09043 0.00006 -0.00020 0.00037 0.00017 2.09060 A50 2.07979 -0.00013 -0.00007 -0.00048 -0.00055 2.07924 A51 2.10605 0.00009 0.00003 0.00032 0.00035 2.10640 A52 2.10084 -0.00016 -0.00039 -0.00039 -0.00078 2.10006 A53 2.07617 0.00007 0.00035 0.00006 0.00041 2.07658 A54 2.08732 0.00019 0.00033 0.00035 0.00068 2.08800 A55 2.09866 0.00010 0.00045 0.00027 0.00072 2.09939 A56 2.09716 -0.00030 -0.00078 -0.00062 -0.00141 2.09575 A57 2.09124 0.00023 0.00018 0.00046 0.00063 2.09187 A58 2.09215 0.00019 0.00048 0.00035 0.00083 2.09298 A59 2.09979 -0.00042 -0.00066 -0.00081 -0.00146 2.09833 A60 2.08687 0.00029 0.00055 0.00055 0.00110 2.08797 A61 2.09699 -0.00031 -0.00077 -0.00064 -0.00141 2.09557 A62 2.09932 0.00002 0.00023 0.00009 0.00031 2.09964 A63 2.10650 -0.00003 -0.00019 0.00007 -0.00012 2.10638 A64 2.08599 -0.00015 -0.00058 -0.00025 -0.00083 2.08516 A65 2.09068 0.00018 0.00077 0.00019 0.00096 2.09163 A66 2.09888 0.00032 0.00039 -0.00050 -0.00011 2.09878 A67 2.14027 -0.00039 -0.00042 0.00024 -0.00018 2.14009 A68 2.04356 0.00007 0.00006 0.00027 0.00033 2.04388 A69 2.09297 -0.00002 0.00027 -0.00030 -0.00003 2.09294 A70 2.08949 -0.00005 -0.00062 0.00023 -0.00039 2.08910 A71 2.10071 0.00008 0.00034 0.00007 0.00041 2.10113 A72 2.06834 0.00016 0.00079 -0.00029 0.00050 2.06884 A73 2.07623 -0.00010 -0.00001 -0.00027 -0.00028 2.07595 A74 2.13862 -0.00006 -0.00079 0.00057 -0.00022 2.13840 A75 2.06173 0.00005 0.00060 -0.00040 0.00020 2.06193 A76 2.10331 -0.00014 -0.00112 0.00045 -0.00067 2.10264 A77 2.11814 0.00009 0.00052 -0.00005 0.00047 2.11861 A78 2.08161 0.00000 -0.00019 0.00023 0.00003 2.08165 A79 2.11772 0.00010 0.00059 -0.00012 0.00047 2.11819 A80 2.08385 -0.00010 -0.00040 -0.00010 -0.00050 2.08335 A81 2.08360 -0.00001 0.00008 0.00034 0.00042 2.08402 A82 2.05162 0.00005 -0.00011 0.00004 -0.00007 2.05155 A83 2.14788 -0.00003 0.00005 -0.00035 -0.00031 2.14757 A84 3.14576 -0.00038 -0.00305 -0.00435 -0.00740 3.13836 A85 3.14039 0.00011 0.00179 -0.00153 0.00026 3.14065 D1 0.00006 0.00003 0.00105 -0.00377 -0.00272 -0.00265 D2 3.12132 0.00008 0.00397 -0.00122 0.00277 3.12409 D3 0.00913 -0.00006 -0.00142 0.00288 0.00146 0.01059 D4 -3.11409 0.00000 0.00049 0.00112 0.00161 -3.11248 D5 1.26710 -0.00040 -0.02085 0.01221 -0.00864 1.25846 D6 -0.84761 -0.00041 -0.02073 0.01391 -0.00682 -0.85442 D7 -2.94928 0.00016 -0.01990 0.01360 -0.00629 -2.95558 D8 0.00592 -0.00002 0.00000 0.00032 0.00032 0.00623 D9 3.08402 0.00001 -0.00274 0.00357 0.00081 3.08483 D10 -0.00729 0.00003 -0.00005 0.00009 0.00004 -0.00725 D11 -3.13699 -0.00008 -0.00181 -0.00109 -0.00290 -3.13989 D12 -3.07856 0.00000 0.00319 -0.00368 -0.00050 -3.07905 D13 0.07492 -0.00011 0.00143 -0.00486 -0.00344 0.07149 D14 -1.58515 -0.00005 -0.00731 0.00563 -0.00168 -1.58683 D15 2.55374 0.00005 -0.00711 0.00674 -0.00037 2.55337 D16 0.51109 -0.00003 -0.00780 0.00638 -0.00142 0.50968 D17 1.47918 -0.00003 -0.01083 0.00976 -0.00107 1.47811 D18 -0.66511 0.00007 -0.01063 0.01087 0.00024 -0.66487 D19 -2.70777 -0.00001 -0.01131 0.01051 -0.00080 -2.70857 D20 -0.00285 0.00000 0.00006 -0.00065 -0.00059 -0.00345 D21 3.13190 0.00000 -0.00032 0.00046 0.00014 3.13204 D22 -0.00130 0.00002 -0.00009 0.00071 0.00062 -0.00068 D23 -3.13593 0.00001 0.00029 -0.00042 -0.00012 -3.13606 D24 0.00509 -0.00003 0.00009 -0.00046 -0.00038 0.00471 D25 3.13424 0.00009 0.00192 0.00079 0.00271 3.13695 D26 -0.00926 0.00000 -0.00038 0.00356 0.00318 -0.00607 D27 -3.13037 -0.00007 -0.00330 0.00092 -0.00237 -3.13274 D28 0.01675 -0.00005 -0.00075 -0.00130 -0.00205 0.01470 D29 -3.13551 -0.00002 -0.00060 -0.00129 -0.00189 -3.13740 D30 0.94763 0.00025 -0.00051 -0.00222 -0.00273 0.94490 D31 3.07207 0.00000 -0.00192 -0.00334 -0.00526 3.06681 D32 -1.09444 -0.00037 -0.00181 -0.00333 -0.00514 -1.09958 D33 3.07348 0.00026 0.00125 -0.00470 -0.00345 3.07003 D34 -1.08527 0.00001 -0.00016 -0.00582 -0.00597 -1.09124 D35 1.03140 -0.00036 -0.00005 -0.00581 -0.00585 1.02555 D36 -1.11491 0.00033 0.00081 -0.00324 -0.00243 -1.11734 D37 1.00953 0.00009 -0.00060 -0.00436 -0.00496 1.00458 D38 3.12620 -0.00028 -0.00049 -0.00435 -0.00484 3.12137 D39 -1.04001 -0.00022 -0.00182 -0.00219 -0.00401 -1.04402 D40 1.09548 -0.00044 -0.00289 -0.00517 -0.00807 1.08741 D41 -3.12638 -0.00029 -0.00237 -0.00439 -0.00676 -3.13315 D42 3.12941 0.00020 -0.00204 0.00001 -0.00203 3.12738 D43 -1.01828 -0.00003 -0.00312 -0.00297 -0.00609 -1.02437 D44 1.04304 0.00012 -0.00260 -0.00219 -0.00478 1.03826 D45 1.02527 -0.00009 -0.00230 -0.00106 -0.00335 1.02192 D46 -3.12242 -0.00031 -0.00338 -0.00404 -0.00742 -3.12984 D47 -1.06110 -0.00017 -0.00285 -0.00325 -0.00611 -1.06720 D48 -0.01280 -0.00030 -0.01337 -0.00462 -0.01799 -0.03079 D49 -3.12043 -0.00046 -0.01463 -0.00487 -0.01949 -3.13993 D50 2.05796 -0.00028 -0.01188 -0.00513 -0.01701 2.04095 D51 -1.04967 -0.00044 -0.01314 -0.00538 -0.01852 -1.06819 D52 -2.11648 -0.00006 -0.01149 -0.00530 -0.01679 -2.13327 D53 1.05907 -0.00023 -0.01274 -0.00556 -0.01829 1.04078 D54 1.01291 -0.00030 -0.00170 -0.00444 -0.00614 1.00677 D55 3.10936 -0.00028 -0.00125 -0.00474 -0.00599 3.10337 D56 -1.08480 -0.00019 -0.00043 -0.00435 -0.00478 -1.08958 D57 -1.13117 0.00034 0.00082 -0.00141 -0.00060 -1.13177 D58 0.96527 0.00036 0.00127 -0.00172 -0.00045 0.96482 D59 3.05430 0.00045 0.00209 -0.00132 0.00076 3.05506 D60 3.08949 -0.00018 -0.00111 -0.00315 -0.00426 3.08523 D61 -1.09725 -0.00016 -0.00066 -0.00346 -0.00412 -1.10136 D62 0.99178 -0.00007 0.00016 -0.00307 -0.00290 0.98888 D63 2.38529 -0.00010 -0.00169 -0.00290 -0.00460 2.38069 D64 -0.77863 -0.00003 0.00150 -0.00004 0.00145 -0.77718 D65 -1.74511 -0.00018 -0.00394 -0.00401 -0.00794 -1.75305 D66 1.37416 -0.00012 -0.00075 -0.00115 -0.00190 1.37226 D67 0.32577 0.00002 -0.00215 -0.00249 -0.00463 0.32114 D68 -2.83815 0.00009 0.00104 0.00037 0.00141 -2.83673 D69 -0.01636 0.00007 0.00152 -0.00155 -0.00003 -0.01640 D70 3.13681 0.00004 0.00136 -0.00156 -0.00020 3.13661 D71 3.10500 0.00001 -0.00055 0.00036 -0.00019 3.10481 D72 -0.02501 -0.00002 -0.00071 0.00035 -0.00036 -0.02537 D73 2.82897 0.00000 -0.00187 0.00252 0.00064 2.82961 D74 -0.31028 -0.00001 -0.00225 0.00257 0.00032 -0.30995 D75 -0.32474 0.00003 -0.00170 0.00252 0.00082 -0.32392 D76 2.81920 0.00002 -0.00207 0.00258 0.00050 2.81971 D77 3.13310 -0.00002 -0.00107 0.00039 -0.00067 3.13242 D78 -0.02611 -0.00004 -0.00164 -0.00004 -0.00168 -0.02779 D79 -0.01083 -0.00001 -0.00069 0.00034 -0.00036 -0.01119 D80 3.11315 -0.00004 -0.00127 -0.00010 -0.00136 3.11179 D81 -3.13679 0.00002 0.00100 -0.00019 0.00081 -3.13598 D82 -0.00209 0.00004 0.00132 0.00003 0.00135 -0.00074 D83 0.00711 0.00001 0.00063 -0.00014 0.00049 0.00760 D84 -3.14137 0.00003 0.00095 0.00008 0.00103 -3.14034 D85 0.00732 0.00000 0.00016 -0.00031 -0.00014 0.00718 D86 3.13939 -0.00001 0.00001 -0.00039 -0.00038 3.13901 D87 -3.11691 0.00003 0.00074 0.00013 0.00087 -3.11604 D88 0.01516 0.00002 0.00058 0.00005 0.00063 0.01579 D89 3.13751 0.00001 0.00063 -0.00017 0.00046 3.13796 D90 -0.00001 0.00001 0.00044 0.00007 0.00051 0.00050 D91 0.00542 0.00001 0.00078 -0.00009 0.00068 0.00611 D92 -3.13209 0.00002 0.00059 0.00015 0.00074 -3.13136 D93 -3.14117 0.00000 -0.00069 0.00037 -0.00032 -3.14149 D94 0.00388 -0.00002 -0.00083 0.00005 -0.00079 0.00309 D95 -0.00365 -0.00001 -0.00050 0.00013 -0.00038 -0.00403 D96 3.14140 -0.00002 -0.00064 -0.00020 -0.00084 3.14055 D97 0.00004 0.00000 -0.00003 -0.00009 -0.00013 -0.00009 D98 -3.13464 -0.00002 -0.00036 -0.00031 -0.00066 -3.13530 D99 3.13818 0.00001 0.00010 0.00023 0.00033 3.13851 D100 0.00350 -0.00001 -0.00022 0.00002 -0.00020 0.00329 D101 -3.10859 -0.00003 0.00015 -0.00069 -0.00054 -3.10913 D102 0.03000 -0.00013 -0.00189 -0.00073 -0.00263 0.02738 D103 0.00088 0.00012 0.00133 -0.00045 0.00088 0.00176 D104 3.13947 0.00002 -0.00071 -0.00049 -0.00121 3.13826 D105 -0.01985 -0.00022 -0.00218 -0.00125 -0.00343 -0.02328 D106 3.10739 0.00007 -0.00056 0.00159 0.00103 3.10842 D107 -3.12850 -0.00038 -0.00340 -0.00148 -0.00488 -3.13338 D108 -0.00126 -0.00009 -0.00178 0.00136 -0.00042 -0.00168 D109 3.13938 -0.00004 -0.00022 0.00016 -0.00006 3.13931 D110 -0.00016 -0.00005 0.00005 -0.00063 -0.00057 -0.00073 D111 0.00080 0.00006 0.00184 0.00020 0.00204 0.00284 D112 -3.13874 0.00005 0.00212 -0.00059 0.00153 -3.13721 D113 -3.13977 -0.00006 -0.00080 0.00005 -0.00075 -3.14053 D114 0.00043 0.00001 -0.00014 -0.00001 -0.00015 0.00028 D115 -0.00024 -0.00005 -0.00108 0.00084 -0.00024 -0.00048 D116 3.13996 0.00002 -0.00042 0.00078 0.00037 3.14032 D117 -0.00010 0.00007 0.00066 0.00004 0.00070 0.00060 D118 3.13939 0.00013 0.00140 0.00028 0.00168 3.14106 D119 -3.14029 0.00000 -0.00001 0.00009 0.00009 -3.14020 D120 -0.00080 0.00006 0.00073 0.00034 0.00107 0.00026 D121 3.12837 0.00028 0.00238 0.00163 0.00401 3.13238 D122 0.00088 0.00000 0.00079 -0.00116 -0.00038 0.00050 D123 -0.01116 0.00022 0.00166 0.00139 0.00305 -0.00811 D124 -3.13865 -0.00006 0.00006 -0.00140 -0.00134 -3.13998 Item Value Threshold Converged? Maximum Force 0.001229 0.000002 NO RMS Force 0.000255 0.000001 NO Maximum Displacement 0.078755 0.000006 NO RMS Displacement 0.017585 0.000004 NO Predicted change in Energy=-4.580637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997743 7.913972 6.671240 2 9 0 -2.012013 10.812325 2.833369 3 9 0 2.408369 9.472179 -0.001742 4 8 0 1.069052 8.392185 4.467009 5 7 0 1.121558 11.161722 5.091193 6 7 0 2.146963 10.892402 5.930512 7 7 0 2.718932 12.528815 4.476059 8 7 0 -0.510927 7.364618 6.485084 9 7 0 3.796753 4.304724 11.983361 10 6 0 3.075230 11.737502 5.522567 11 6 0 1.482570 12.131283 4.232921 12 6 0 -0.105450 10.395281 5.144428 13 6 0 -0.068058 9.169432 4.190925 14 6 0 -1.369627 8.321779 4.370594 15 6 0 -1.383229 7.108068 3.429989 16 6 0 -1.501260 7.858734 5.797886 17 6 0 -2.212346 7.221585 8.033410 18 6 0 -0.891168 7.005644 7.761802 19 6 0 3.005031 4.761442 11.269370 20 6 0 0.111459 6.432429 8.678918 21 6 0 -0.109383 6.397624 10.061087 22 6 0 0.833688 5.847246 10.914333 23 6 0 2.022823 5.328669 10.389360 24 6 0 2.259346 5.365790 9.010955 25 6 0 1.306854 5.915005 8.166635 26 6 0 0.058208 9.653279 2.749200 27 6 0 1.183979 9.326985 1.995107 28 6 0 1.309380 9.801957 0.699951 29 6 0 0.348964 10.602383 0.104196 30 6 0 -0.779813 10.934113 0.845188 31 6 0 -0.903587 10.458776 2.139462 32 1 0 4.043038 11.788903 6.000759 33 1 0 0.821926 12.513619 3.468236 34 1 0 0.904437 7.948325 5.318447 35 1 0 -2.223600 8.961728 4.138077 36 1 0 -2.761394 7.000090 8.936368 37 1 0 -1.016324 6.818014 10.481394 38 1 0 0.657078 5.825859 11.983456 39 1 0 3.181652 4.964287 8.607210 40 1 0 1.483968 5.940202 7.097942 41 1 0 1.957606 8.707150 2.427853 42 1 0 0.481586 10.956441 -0.910819 43 1 0 -1.563192 11.557326 0.430880 44 1 0 -0.941886 11.049894 4.897967 45 1 0 -0.216284 10.058918 6.175607 46 1 0 -0.504986 6.483814 3.607462 47 1 0 -2.280742 6.508291 3.597740 48 1 0 -1.376801 7.432202 2.387009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909314 0.000000 3 F 8.728273 5.419744 0.000000 4 O 4.650392 4.244858 4.788517 0.000000 5 N 5.478418 3.878030 5.518009 2.839489 0.000000 6 N 5.990636 5.186115 6.105490 3.091087 1.352201 7 N 7.667852 5.294016 5.430485 4.453525 2.190648 8 N 2.553566 5.241657 7.419098 2.761314 4.361873 9 N 9.349357 12.641716 13.125277 8.980158 10.083505 10 C 7.267725 5.828188 6.007860 4.041052 2.081932 11 C 6.618483 3.988797 5.085303 3.769171 1.344251 12 C 4.105290 3.024880 5.801247 2.418832 1.447693 13 C 4.038713 2.884617 4.878812 1.404761 2.488952 14 C 2.847813 2.996421 5.891859 2.441600 3.845847 15 C 3.709696 3.804318 5.634005 2.956019 5.046351 16 C 1.733569 4.215795 7.178028 2.943180 4.276484 17 C 1.718067 6.322497 9.538336 4.985689 5.941063 18 C 2.540087 6.327446 8.788820 4.076840 5.334436 19 C 8.192347 11.530396 12.230495 7.949995 9.092905 20 C 3.986587 7.606777 9.479965 4.743185 6.021485 21 C 4.704572 8.680408 10.819079 6.054807 6.993689 22 C 6.079067 9.902121 11.609498 6.935424 7.888947 23 C 6.761235 10.170712 11.193405 6.735655 7.931416 24 C 6.293209 9.277490 9.905218 5.587782 7.088859 25 C 4.976106 7.965070 8.977148 4.458721 6.084465 26 C 5.267487 2.374086 3.622670 2.358608 2.981785 27 C 6.430367 3.622607 2.346832 2.645252 3.599431 28 C 7.600795 4.074797 1.344955 4.029385 4.600788 29 C 7.845640 3.614785 2.351538 4.943444 5.077391 30 C 6.927001 2.342223 3.608192 4.795549 4.657851 31 C 5.603439 1.354663 4.065363 3.685048 3.648022 32 H 8.064566 6.902876 6.638476 4.768089 3.123414 33 H 6.782762 3.365809 4.879334 4.247922 2.133400 34 H 4.130162 4.783700 5.734837 0.974195 3.228731 35 H 2.848510 2.274146 6.233281 3.357698 4.115639 36 H 2.453945 7.234729 10.617320 6.048588 6.868906 37 H 4.432202 8.685517 11.343247 6.557410 7.245178 38 H 6.777726 10.756997 12.649413 7.953158 8.728715 39 H 7.115726 9.721674 9.748493 5.775364 7.417181 40 H 4.915646 7.358400 7.983414 3.620247 5.605592 41 H 6.571983 4.511549 2.586771 2.246529 3.717161 42 H 8.879751 4.500861 2.596526 5.986782 6.039524 43 H 7.367093 2.555077 4.506473 5.765169 5.392857 44 H 4.147897 2.337558 6.141705 3.360508 2.075486 45 H 3.547246 3.868180 6.737411 2.710977 2.044982 46 H 4.200706 4.648264 5.517637 2.618835 5.170100 47 H 3.454915 4.379633 6.612765 3.940280 5.954869 48 H 4.605887 3.468135 4.918857 3.351144 5.240584 6 7 8 9 10 6 N 0.000000 7 N 2.262837 0.000000 8 N 4.451650 6.413821 0.000000 9 N 9.097048 11.187357 7.625622 0.000000 10 C 1.319960 1.359523 5.736644 9.874647 0.000000 11 C 2.204101 1.321264 5.636255 11.255212 2.086820 12 C 2.436888 3.602196 3.338666 9.954552 3.472934 13 C 3.301682 4.374250 2.952398 9.966153 4.271827 14 C 4.626862 5.867417 2.474791 10.039046 5.722845 15 C 5.747700 6.877970 3.187528 10.385140 6.759319 16 C 4.746606 6.431711 1.302748 8.885946 6.005406 17 C 6.074591 8.070870 2.304908 7.760120 7.392990 18 C 5.262200 7.371183 1.379658 6.862444 6.567874 19 C 8.174861 10.322936 6.482891 1.159827 9.038589 20 C 5.620353 7.850405 2.463584 5.387752 6.847649 21 C 6.508131 8.762613 3.726139 4.830452 7.697676 22 C 7.212265 9.468309 4.871207 3.507414 8.294020 23 C 7.131049 9.343115 5.080192 2.595406 8.115810 24 C 6.328127 8.490314 4.248500 3.510652 7.309804 25 C 5.520915 7.704336 2.869376 4.833219 6.634736 26 C 4.002383 4.281378 4.417999 11.307232 4.597605 27 C 4.343418 4.331618 5.184928 11.481068 4.672301 28 C 5.408270 4.866373 6.536199 12.795387 5.488368 29 C 6.104332 5.333017 7.206820 13.880285 6.170880 30 C 5.867562 5.288432 6.679971 13.746005 6.114300 31 C 4.885279 4.781986 5.349059 12.524692 5.376944 32 H 2.098511 2.150683 6.367689 9.584630 1.080723 33 H 3.232163 2.148155 6.114743 12.196021 3.146428 34 H 3.253626 4.998289 1.924840 8.127878 4.371713 35 H 5.103151 6.104667 3.315487 10.930729 6.139978 36 H 6.948182 8.971907 3.347578 7.717412 8.256106 37 H 6.878775 9.090073 4.065058 5.633670 8.095192 38 H 8.032916 10.273357 5.827874 3.488755 9.085047 39 H 6.586186 8.631489 4.888778 3.494534 7.443306 40 H 5.130959 7.197863 2.526690 5.647219 6.214710 41 H 4.132772 4.402259 4.935299 10.680429 4.473184 42 H 7.041406 6.041236 8.281646 14.882727 6.980365 43 H 6.667333 5.970247 7.439049 14.655684 6.890044 44 H 3.260666 3.970743 4.035583 10.869905 4.123124 45 H 2.517877 4.195753 2.727974 9.107427 3.752089 46 H 5.644913 6.905805 3.009412 9.664838 6.639791 47 H 6.653332 7.874954 3.493179 10.588215 7.728910 48 H 6.078348 6.864009 4.189095 11.341814 6.941751 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.343467 1.553470 0.000000 14 C 4.760914 2.548798 1.563611 0.000000 15 C 5.838680 3.921452 2.560844 1.535584 0.000000 16 C 5.441235 2.968058 2.520778 1.506287 2.486839 17 C 7.225044 4.780960 4.812149 3.916226 4.678869 18 C 6.660316 4.354038 4.255661 3.668982 4.360874 19 C 10.302624 8.884265 8.886992 8.911046 9.285439 20 C 7.356886 5.314496 5.259800 4.932029 5.499258 21 C 8.329266 6.336783 6.491797 6.137776 6.789615 22 C 9.195186 7.406647 7.553429 7.334742 7.906947 23 C 9.190711 7.596672 7.585766 7.529474 7.949862 24 C 8.318948 6.770383 6.566368 6.590923 6.888474 25 C 7.358471 5.585805 5.318641 5.231255 5.576357 26 C 3.220363 2.512860 1.525982 2.537819 3.003217 27 C 3.600147 3.566806 2.532594 3.629639 3.684159 28 C 4.235284 4.701824 3.805827 4.779291 4.686180 29 C 4.546313 5.064910 4.350702 5.133893 5.125585 30 C 4.245978 4.385038 3.848980 4.427262 4.656599 31 C 3.587980 3.109803 2.563010 3.124404 3.622534 32 H 3.130251 4.459309 5.199830 6.631389 7.613373 33 H 1.080451 2.856047 3.535242 4.815462 5.838163 34 H 4.360017 2.652876 1.925657 2.491839 3.083135 35 H 4.877578 2.748522 2.166171 1.092185 2.154917 36 H 8.152471 5.741095 5.871911 4.952794 5.677254 37 H 8.574305 6.489202 6.782210 6.303016 7.066899 38 H 10.025498 8.260350 8.510514 8.263947 8.886435 39 H 8.566629 7.231294 6.909952 7.066528 7.227556 40 H 6.821865 5.117637 4.613834 4.610135 4.799856 41 H 3.899823 3.806017 2.724967 3.872110 3.836993 42 H 5.370315 6.109462 5.433535 6.185609 6.093449 43 H 4.905263 5.068816 4.698447 5.101723 5.368699 44 H 2.736727 1.090360 2.190803 2.811351 4.229389 45 H 3.309808 1.090301 2.179935 2.757883 4.196152 46 H 6.019592 4.221549 2.782784 2.169814 1.092017 47 H 6.795882 4.715171 3.511341 2.171676 1.092430 48 H 5.802134 4.242585 2.825755 2.173938 1.092204 16 17 18 19 20 16 C 0.000000 17 C 2.430879 0.000000 18 C 2.226419 1.365984 0.000000 19 C 7.735439 6.613983 5.702617 0.000000 20 C 3.596603 2.537621 1.474767 4.227931 0.000000 21 C 4.716677 3.035266 2.503514 3.719760 1.400133 22 C 5.972947 4.412125 3.775641 2.453518 2.420978 23 C 6.316805 5.202912 4.267042 1.435582 2.792349 24 C 5.539020 4.939190 3.765002 2.453920 2.421030 25 C 4.156267 3.756284 2.486902 3.720414 1.399690 26 C 3.866111 6.244312 5.747823 10.257053 6.748204 27 C 4.881331 7.240776 6.553597 10.496303 7.362206 28 C 6.137162 8.534664 7.907687 11.831933 8.743720 29 C 6.585517 8.992360 8.550637 12.877592 9.537860 30 C 5.874322 8.216176 7.955175 12.692142 9.078923 31 C 4.527858 6.850612 6.598105 11.449548 7.746372 32 H 6.799017 8.007615 7.094169 8.844260 7.163914 33 H 5.700213 7.619268 7.190772 11.212488 8.039704 34 H 2.454642 4.196846 3.175347 7.069809 3.770878 35 H 2.119750 4.266362 4.328167 9.789603 5.698166 36 H 3.489309 1.079744 2.208479 6.611059 2.939694 37 H 4.822189 2.754263 2.728928 4.584941 2.160900 38 H 6.859467 5.077845 4.648798 2.675029 3.403763 39 H 6.180598 5.875361 4.633543 2.675712 3.403920 40 H 3.779219 4.022410 2.686475 4.593900 2.150710 41 H 4.903131 7.142666 6.281852 9.738488 6.903509 42 H 7.650764 10.060102 9.628479 13.896143 10.609747 43 H 6.518295 8.776020 8.655163 13.584019 9.853890 44 H 3.362478 5.108916 4.955813 9.783535 6.060207 45 H 2.575781 3.935245 3.506275 8.024123 4.418756 46 H 2.771448 4.800876 4.204758 8.601839 5.109042 47 H 2.696652 4.493177 4.417884 9.478649 5.616649 48 H 3.439694 5.711772 5.413519 10.258155 6.542368 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.407640 1.399486 0.000000 24 C 2.788966 2.426344 1.399043 0.000000 25 C 2.414042 2.788965 2.407678 1.386274 0.000000 26 C 8.005689 9.041939 8.996333 7.901718 6.699433 27 C 8.678362 9.580390 9.335613 8.128321 7.052975 28 C 10.061472 10.963559 10.695978 9.468622 8.417824 29 C 10.818028 11.819701 11.678975 10.507227 9.375072 30 C 10.293784 11.395933 11.417836 10.340332 9.118618 31 C 8.937329 10.063931 10.146068 9.119215 7.865031 32 H 7.924314 8.351433 8.066952 7.314316 6.832305 33 H 9.040930 9.994250 10.048265 9.158569 8.114913 34 H 5.091673 5.977749 5.816145 4.705303 3.522570 35 H 6.791656 8.060066 8.385092 7.534754 6.162459 36 H 2.942978 4.262160 5.271960 5.280561 4.280250 37 H 1.084402 2.133628 3.385710 3.873132 3.401572 38 H 2.147064 1.083823 2.157220 3.408032 3.872762 39 H 3.872870 3.408133 2.156784 1.083911 2.147752 40 H 3.395324 3.872512 3.390836 2.142610 1.083562 41 H 8.238484 9.025663 8.648930 7.388706 6.415074 42 H 11.895998 12.886508 12.717755 11.526379 10.416204 43 H 11.021659 12.175913 12.281165 11.250094 9.995742 44 H 6.999606 8.149655 8.466245 7.711913 6.489075 45 H 5.339799 6.426208 6.718971 6.016095 4.843155 46 H 6.466313 7.455712 7.329279 6.171649 4.938863 47 H 6.819230 7.979298 8.126395 7.156858 5.839318 48 H 7.846538 8.950620 8.945385 7.833791 6.550416 26 27 28 29 30 26 C 0.000000 27 C 1.393730 0.000000 28 C 2.405610 1.385191 0.000000 29 C 2.825134 2.428875 1.384920 0.000000 30 C 2.442964 2.785974 2.380672 1.390415 0.000000 31 C 1.394867 2.379016 2.720446 2.394120 1.384344 32 H 5.568877 5.502772 6.286446 7.058573 7.111291 33 H 3.046608 3.529281 3.905653 3.897855 3.455545 34 H 3.197500 3.608800 4.993039 5.877158 5.635750 35 H 2.759323 4.041945 5.000864 5.057867 4.100967 36 H 7.298672 8.316340 9.605219 10.032851 9.212513 37 H 8.305430 9.118844 10.487585 11.129766 10.481157 38 H 10.013954 10.597293 11.981333 12.807300 12.337744 39 H 8.127659 8.169684 9.456913 10.588366 10.563192 40 H 5.893326 6.131820 7.475154 8.481547 8.316296 41 H 2.146192 1.081648 2.145796 3.402795 3.867512 42 H 3.908097 3.404833 2.147710 1.083145 2.162219 43 H 3.410123 3.868873 3.377187 2.162171 1.083388 44 H 2.750985 3.989274 4.924315 4.984656 4.057670 45 H 3.461235 4.469121 5.690034 6.121837 5.431104 46 H 3.331563 3.679118 4.770284 5.474003 5.245078 47 H 4.010194 4.745288 5.668720 5.990141 5.423765 48 H 2.669011 3.209576 3.959479 4.270778 3.872594 31 32 33 34 35 31 C 0.000000 32 H 6.414667 0.000000 33 H 2.994231 4.161063 0.000000 34 H 4.435906 5.006636 4.926662 0.000000 35 H 2.824544 7.122728 4.726505 3.493548 0.000000 36 H 7.849324 8.823311 8.552173 5.237062 5.211607 37 H 9.102510 8.389456 9.219733 5.623428 6.803727 38 H 10.991079 9.100290 10.828771 6.999171 8.926476 39 H 9.418618 7.356015 9.432380 4.990607 8.072759 40 H 7.120706 6.477651 7.538096 2.744999 5.624632 41 H 3.367163 5.158671 4.106260 3.168678 4.524617 42 H 3.386826 7.819644 4.660124 6.930464 6.065333 43 H 2.135683 7.906137 3.978545 6.557621 4.573464 44 H 2.821390 5.158658 2.701417 3.633929 2.565280 45 H 4.113726 4.600570 3.799118 2.538768 3.063441 46 H 4.256082 7.386228 6.175648 2.656828 3.061903 47 H 4.430515 8.581932 6.760717 3.896139 2.512884 48 H 3.073330 7.836752 5.641299 3.750168 2.474420 36 37 38 39 40 36 H 0.000000 37 H 2.337846 0.000000 38 H 4.727527 2.457812 0.000000 39 H 6.290678 4.957002 4.302884 0.000000 40 H 4.746185 4.297646 4.956316 2.472333 0.000000 41 H 8.218503 8.790485 10.064928 7.327468 5.448860 42 H 11.096699 12.212814 13.878617 11.566726 9.503035 43 H 9.723550 11.125330 13.085921 11.525368 9.235096 44 H 6.001684 7.006355 8.947144 8.233873 6.069070 45 H 4.843120 5.448240 7.239659 6.588925 4.550317 46 H 5.809920 6.901022 8.481780 6.395135 4.053999 47 H 5.382736 7.005668 8.911607 7.570766 5.171768 48 H 6.708049 8.125653 9.940261 8.096975 5.709899 41 42 43 44 45 41 H 0.000000 42 H 4.287735 0.000000 43 H 4.950497 2.518400 0.000000 44 H 4.471797 5.981388 4.538543 0.000000 45 H 4.538583 7.177047 6.087797 1.772257 0.000000 46 H 3.521230 6.433707 6.078733 4.765016 4.411359 47 H 4.916016 6.909675 6.003052 4.910121 4.849159 48 H 3.570074 5.171996 4.569227 4.425128 4.753936 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774544 1.771042 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317897 0.0731214 0.0655585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7890559257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7466045252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.008339 0.002269 -0.004102 Rot= 1.000000 -0.000145 0.000133 -0.000167 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3617 147. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2779 370. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99542529 A.U. after 10 cycles NFock= 10 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 0.000056924 -0.000230400 -0.000073215 2 9 -0.000103393 0.000074137 0.000131677 3 9 -0.000343168 0.000114913 0.000179965 4 8 -0.000327882 0.000084904 -0.000319475 5 7 -0.000770626 -0.000631484 -0.000110078 6 7 0.000020970 0.000580352 -0.000452505 7 7 -0.000299871 -0.000434448 0.000354902 8 7 -0.000259580 -0.000314762 0.000077437 9 7 -0.000068741 -0.000013588 -0.000196837 10 6 0.000929045 0.000038085 0.000287194 11 6 -0.000040423 0.000266574 -0.000095414 12 6 0.000204011 0.000304352 0.000006941 13 6 0.000458774 -0.000311067 0.000256275 14 6 0.000124642 -0.000016695 0.000055935 15 6 -0.000071574 0.000010617 -0.000016136 16 6 -0.000011576 0.000218444 0.000010636 17 6 0.000055194 0.000139329 0.000257011 18 6 -0.000068916 -0.000050165 -0.000001655 19 6 0.000013239 0.000065816 0.000318470 20 6 -0.000035743 0.000016098 0.000005836 21 6 0.000093008 -0.000074182 0.000068511 22 6 -0.000159347 0.000079687 -0.000115505 23 6 0.000184196 -0.000120592 -0.000111735 24 6 -0.000216146 0.000106913 -0.000053086 25 6 0.000116070 -0.000050234 0.000004838 26 6 0.000102312 0.000061120 -0.000030059 27 6 -0.000030441 -0.000012821 0.000037702 28 6 0.000425107 -0.000142163 -0.000347004 29 6 -0.000068944 0.000047955 0.000062340 30 6 0.000028686 -0.000006609 0.000014656 31 6 0.000125126 -0.000028912 -0.000131166 32 1 0.000074206 0.000021118 0.000036953 33 1 -0.000055702 -0.000087466 -0.000042431 34 1 -0.000030823 0.000221381 -0.000081976 35 1 -0.000020965 -0.000028928 -0.000049692 36 1 0.000018840 -0.000006005 0.000027745 37 1 -0.000016034 0.000031495 0.000011026 38 1 0.000018945 -0.000013522 0.000036750 39 1 0.000041266 -0.000018714 0.000001742 40 1 -0.000002453 0.000000890 -0.000010426 41 1 -0.000030212 0.000034996 0.000048846 42 1 0.000041822 -0.000018364 -0.000004864 43 1 -0.000031109 0.000001276 0.000023454 44 1 -0.000119997 -0.000039374 -0.000062957 45 1 -0.000017047 0.000050241 0.000018641 46 1 0.000028342 0.000073105 0.000024450 47 1 0.000010498 -0.000004499 -0.000003914 48 1 0.000029490 0.000011195 -0.000049805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929045 RMS 0.000189473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000685529 RMS 0.000123355 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.02D-05 DEPred=-4.58D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 4.2426D-01 1.6951D-01 Trust test= 8.78D-01 RLast= 5.65D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00297 0.00638 0.00788 0.00823 Eigenvalues --- 0.01086 0.01105 0.01294 0.01506 0.01608 Eigenvalues --- 0.01656 0.01750 0.01797 0.01838 0.01979 Eigenvalues --- 0.02077 0.02107 0.02140 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02213 0.02220 Eigenvalues --- 0.02222 0.02228 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02290 0.02392 0.02464 Eigenvalues --- 0.02509 0.02542 0.03071 0.04294 0.04457 Eigenvalues --- 0.05039 0.05367 0.05472 0.05571 0.05615 Eigenvalues --- 0.05891 0.06895 0.07954 0.09495 0.12661 Eigenvalues --- 0.15627 0.15908 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16048 0.16268 0.17109 Eigenvalues --- 0.18550 0.19141 0.20706 0.21957 0.22081 Eigenvalues --- 0.22435 0.22837 0.23247 0.23538 0.23673 Eigenvalues --- 0.23757 0.24006 0.24570 0.24950 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25181 0.25937 Eigenvalues --- 0.26724 0.27743 0.28936 0.29385 0.30013 Eigenvalues --- 0.30808 0.32737 0.33460 0.34490 0.34513 Eigenvalues --- 0.34620 0.34643 0.34752 0.34966 0.35233 Eigenvalues --- 0.35395 0.35504 0.35524 0.35556 0.35566 Eigenvalues --- 0.35610 0.35796 0.35887 0.36036 0.36237 Eigenvalues --- 0.38045 0.39554 0.40074 0.41974 0.42591 Eigenvalues --- 0.43249 0.43423 0.44495 0.45836 0.46196 Eigenvalues --- 0.46802 0.46824 0.46972 0.47141 0.47520 Eigenvalues --- 0.47876 0.48192 0.48261 0.50212 0.52098 Eigenvalues --- 0.52923 0.53617 0.53992 0.56272 0.59717 Eigenvalues --- 0.64173 0.64572 1.28091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.56749851D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71440 0.11601 0.03990 0.04106 0.08862 Iteration 1 RMS(Cart)= 0.00814489 RMS(Int)= 0.00001278 Iteration 2 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27597 0.00005 0.00046 -0.00013 0.00033 3.27630 R2 3.24668 0.00008 -0.00012 0.00048 0.00035 3.24703 R3 2.55994 0.00017 -0.00006 0.00059 0.00052 2.56046 R4 2.54160 -0.00040 -0.00007 -0.00102 -0.00109 2.54050 R5 2.65461 -0.00054 -0.00009 -0.00125 -0.00134 2.65327 R6 1.84096 -0.00017 -0.00023 -0.00039 -0.00062 1.84034 R7 2.55529 0.00029 0.00032 -0.00009 0.00023 2.55552 R8 2.54027 -0.00001 -0.00012 0.00051 0.00039 2.54066 R9 2.73574 -0.00026 0.00024 -0.00140 -0.00116 2.73458 R10 2.49436 0.00005 -0.00004 0.00008 0.00003 2.49440 R11 2.56913 -0.00011 0.00012 -0.00034 -0.00022 2.56891 R12 2.49683 0.00021 0.00036 -0.00070 -0.00034 2.49648 R13 2.46184 0.00002 -0.00005 -0.00017 -0.00022 2.46161 R14 2.60718 0.00006 0.00016 -0.00025 -0.00009 2.60708 R15 2.19176 -0.00016 0.00008 -0.00029 -0.00021 2.19155 R16 2.04227 0.00008 0.00010 -0.00001 0.00009 2.04236 R17 2.04176 0.00003 -0.00002 0.00016 0.00014 2.04189 R18 2.93563 0.00002 0.00028 -0.00041 -0.00013 2.93551 R19 2.06048 0.00008 -0.00015 0.00044 0.00029 2.06077 R20 2.06037 0.00000 -0.00014 0.00035 0.00020 2.06057 R21 2.95480 0.00023 0.00033 -0.00036 -0.00004 2.95476 R22 2.88369 0.00006 0.00026 0.00003 0.00028 2.88397 R23 2.90183 -0.00004 -0.00009 -0.00001 -0.00010 2.90173 R24 2.84647 0.00034 0.00029 -0.00009 0.00020 2.84667 R25 2.06393 0.00001 -0.00015 0.00040 0.00025 2.06418 R26 2.06361 -0.00001 0.00001 -0.00007 -0.00006 2.06355 R27 2.06439 -0.00001 -0.00012 0.00020 0.00008 2.06447 R28 2.06397 0.00005 0.00008 -0.00001 0.00007 2.06404 R29 2.58134 -0.00010 -0.00005 0.00000 -0.00005 2.58129 R30 2.04042 0.00001 0.00005 -0.00005 0.00000 2.04042 R31 2.78691 -0.00005 -0.00002 -0.00012 -0.00013 2.78677 R32 2.71286 0.00002 -0.00023 0.00046 0.00023 2.71309 R33 2.64587 0.00000 0.00024 -0.00047 -0.00023 2.64563 R34 2.64503 0.00003 0.00033 -0.00057 -0.00024 2.64479 R35 2.61871 -0.00013 -0.00013 -0.00004 -0.00017 2.61854 R36 2.04922 0.00003 -0.00004 0.00019 0.00015 2.04937 R37 2.64465 0.00006 0.00030 -0.00043 -0.00012 2.64452 R38 2.04813 0.00003 0.00002 0.00007 0.00009 2.04822 R39 2.64381 0.00000 0.00019 -0.00035 -0.00016 2.64365 R40 2.61968 -0.00011 -0.00016 0.00005 -0.00011 2.61957 R41 2.04830 0.00004 0.00006 0.00002 0.00008 2.04838 R42 2.04764 0.00001 -0.00001 0.00005 0.00004 2.04768 R43 2.63377 -0.00001 0.00013 -0.00020 -0.00007 2.63370 R44 2.63592 -0.00003 -0.00007 0.00004 -0.00003 2.63588 R45 2.61763 0.00012 0.00008 0.00015 0.00023 2.61786 R46 2.04402 -0.00002 0.00000 -0.00007 -0.00007 2.04395 R47 2.61712 0.00003 0.00014 -0.00009 0.00005 2.61717 R48 2.62750 0.00001 -0.00012 0.00016 0.00004 2.62754 R49 2.04685 0.00000 0.00004 -0.00005 -0.00001 2.04684 R50 2.61603 -0.00005 0.00005 -0.00019 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Maximum Force 0.000686 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.035191 0.000006 NO RMS Displacement 0.008148 0.000004 NO Predicted change in Energy=-1.039239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994529 7.917631 6.671294 2 9 0 -2.011987 10.811069 2.837669 3 9 0 2.405709 9.478727 -0.005215 4 8 0 1.073542 8.393492 4.464585 5 7 0 1.119685 11.165089 5.086447 6 7 0 2.148097 10.902689 5.924475 7 7 0 2.711214 12.535969 4.465120 8 7 0 -0.509956 7.359207 6.485997 9 7 0 3.791015 4.286752 11.981072 10 6 0 3.073493 11.749167 5.512824 11 6 0 1.475880 12.133982 4.225087 12 6 0 -0.103792 10.394506 5.144208 13 6 0 -0.064564 9.168781 4.190730 14 6 0 -1.364470 8.318641 4.370533 15 6 0 -1.373536 7.103572 3.431715 16 6 0 -1.497817 7.857290 5.798327 17 6 0 -2.210405 7.229594 8.036634 18 6 0 -0.890813 7.005597 7.763976 19 6 0 2.997348 4.751053 11.274347 20 6 0 0.109935 6.430269 8.681706 21 6 0 -0.109228 6.400996 10.064145 22 6 0 0.831779 5.848109 10.917905 23 6 0 2.017454 5.321279 10.393497 24 6 0 2.252182 5.353279 9.014744 25 6 0 1.301878 5.905014 8.169699 26 6 0 0.059511 9.654124 2.749160 27 6 0 1.184705 9.329954 1.993358 28 6 0 1.307993 9.806325 0.698382 29 6 0 0.345913 10.606656 0.105126 30 6 0 -0.782208 10.936516 0.847990 31 6 0 -0.903846 10.459496 2.141767 32 1 0 4.041998 11.805599 5.989143 33 1 0 0.813009 12.510836 3.459508 34 1 0 0.913666 7.954015 5.318821 35 1 0 -2.219350 8.956620 4.135331 36 1 0 -2.759396 7.013333 8.940892 37 1 0 -1.013180 6.828286 10.484134 38 1 0 0.656764 5.830980 11.987417 39 1 0 3.172062 4.945664 8.611471 40 1 0 1.477746 5.926391 7.100695 41 1 0 1.959713 8.711271 2.425184 42 1 0 0.477243 10.961891 -0.909644 43 1 0 -1.566982 11.559374 0.435709 44 1 0 -0.943831 11.045243 4.899058 45 1 0 -0.210352 10.058673 6.176124 46 1 0 -0.492873 6.483339 3.611080 47 1 0 -2.268882 6.500502 3.599517 48 1 0 -1.366898 7.426160 2.388217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902454 0.000000 3 F 8.727850 5.419701 0.000000 4 O 4.652442 4.244058 4.788686 0.000000 5 N 5.475809 3.871654 5.515677 2.840878 0.000000 6 N 5.992905 5.181030 6.103709 3.095483 1.352322 7 N 7.664969 5.285121 5.424386 4.454446 2.190507 8 N 2.553288 5.242303 7.424910 2.768269 4.370264 9 N 9.349900 12.642918 13.135705 8.985964 10.098682 10 C 7.269362 5.822250 6.004131 4.044646 2.083341 11 C 6.614084 3.979981 5.080395 3.769682 1.344459 12 C 4.101617 3.022393 5.801104 2.419103 1.447077 13 C 4.037731 2.884500 4.878962 1.404050 2.487971 14 C 2.848053 2.996856 5.891283 2.440973 3.845234 15 C 3.712841 3.808681 5.633519 2.952779 5.044820 16 C 1.733742 4.213630 7.179671 2.945890 4.277807 17 C 1.718255 6.316295 9.541407 4.989840 5.939801 18 C 2.539957 6.325121 8.794529 4.083004 5.339723 19 C 8.192552 11.532336 12.244569 7.958722 9.107996 20 C 3.986439 7.605704 9.488217 4.750462 6.030257 21 C 4.704952 8.677049 10.825402 6.060037 6.998877 22 C 6.079249 9.899909 11.617796 6.941380 7.896776 23 C 6.761347 10.171762 11.205728 6.743995 7.944866 24 C 6.292507 9.280457 9.919806 5.597860 7.105716 25 C 4.975436 7.967535 8.989943 4.469063 6.099838 26 C 5.265521 2.374333 3.622429 2.357994 2.978237 27 C 6.429910 3.622900 2.346758 2.645049 3.597103 28 C 7.599641 4.075331 1.344377 4.029312 4.597479 29 C 7.842448 3.615006 2.350991 4.942917 5.071896 30 C 6.922348 2.342416 3.607759 4.794845 4.651232 31 C 5.598987 1.354940 4.065045 3.684280 3.641934 32 H 8.068106 6.897218 6.635066 4.772680 3.124904 33 H 6.775725 3.355070 4.871826 4.246243 2.133545 34 H 4.135759 4.783129 5.735529 0.973867 3.226056 35 H 2.848071 2.272863 6.229598 3.356882 4.114743 36 H 2.454408 7.227085 10.620231 6.052568 6.865938 37 H 4.432851 8.679205 11.346368 6.560430 7.245137 38 H 6.778438 10.753670 12.656543 7.958214 8.734438 39 H 7.115035 9.726979 9.766433 5.786878 7.437694 40 H 4.914333 7.362860 7.998385 3.633049 5.623998 41 H 6.572963 4.511507 2.587419 2.246206 3.716071 42 H 8.876449 4.501263 2.595524 5.986200 6.033832 43 H 7.360890 2.554878 4.506193 5.764288 5.385443 44 H 4.138616 2.333478 6.142091 3.360111 2.075471 45 H 3.546956 3.867463 6.737140 2.711195 2.044640 46 H 4.204806 4.651357 5.518307 2.613582 5.166801 47 H 3.459860 4.384905 6.611786 3.937455 5.954135 48 H 4.608197 3.475018 4.916717 3.347055 5.238618 6 7 8 9 10 6 N 0.000000 7 N 2.261509 0.000000 8 N 4.465066 6.423296 0.000000 9 N 9.118781 11.211828 7.624578 0.000000 10 C 1.319977 1.359407 5.749775 9.901551 0.000000 11 C 2.203606 1.321083 5.643911 11.273605 2.087754 12 C 2.436815 3.601567 3.343412 9.960768 3.473633 13 C 3.302753 4.372435 2.956549 9.969410 4.272438 14 C 4.629273 5.865663 2.475054 10.037702 5.724408 15 C 5.748830 6.874885 3.184298 10.377792 6.759337 16 C 4.752164 6.432995 1.302630 8.885202 6.010416 17 C 6.078601 8.070667 2.304953 7.761183 7.397009 18 C 5.273145 7.378487 1.379610 6.862618 6.579123 19 C 8.196645 10.346612 6.483205 1.159716 9.065018 20 C 5.635509 7.862940 2.463398 5.388027 6.864049 21 C 6.519019 8.771651 3.725841 4.832860 7.710199 22 C 7.226051 9.481466 4.870881 3.510732 8.310396 23 C 7.151319 9.363691 5.080306 2.595411 8.139652 24 C 6.352680 8.514742 4.248261 3.507789 7.337941 25 C 5.543813 7.725263 2.869193 4.831267 6.659709 26 C 4.000467 4.275638 4.422090 11.311985 4.594685 27 C 4.342270 4.326473 5.190330 11.488306 4.669770 28 C 5.405538 4.858838 6.541392 12.803522 5.483656 29 C 6.099207 5.322259 7.210683 13.886973 6.163458 30 C 5.861615 5.276919 6.682692 13.750608 6.106349 31 C 4.880539 4.772669 5.351567 12.528225 5.370894 32 H 2.099116 2.151063 6.382597 9.617654 1.080771 33 H 3.231820 2.148271 6.119571 12.211517 3.147385 34 H 3.253508 4.995426 1.934631 8.131024 4.371003 35 H 5.105175 6.101718 3.316532 10.931048 6.140846 36 H 6.950493 8.969929 3.347555 7.719121 8.258473 37 H 6.883671 9.092705 4.064507 5.637420 8.101228 38 H 8.043977 10.284095 5.827722 3.494025 9.098674 39 H 6.614725 8.661255 4.888771 3.488765 7.476562 40 H 5.157170 7.221788 2.526218 5.644263 6.242793 41 H 4.133139 4.399364 4.941411 10.688547 4.472453 42 H 7.035655 6.029629 8.285493 14.889900 6.971973 43 H 6.660300 5.957587 7.440745 14.659282 6.880924 44 H 3.260647 3.971136 4.036519 10.874323 4.124453 45 H 2.517533 4.195245 2.733660 9.111720 3.752516 46 H 5.644216 6.901441 3.005426 9.655747 6.638113 47 H 6.655403 7.872578 3.487544 10.577027 7.729825 48 H 6.078368 6.859640 4.186959 11.335026 6.940362 11 12 13 14 15 11 C 0.000000 12 C 2.523078 0.000000 13 C 3.341641 1.553403 0.000000 14 C 4.758736 2.548940 1.563593 0.000000 15 C 5.835549 3.921114 2.560195 1.535531 0.000000 16 C 5.441328 2.967936 2.521625 1.506394 2.486843 17 C 7.222854 4.777093 4.812075 3.916877 4.682041 18 C 6.665231 4.355145 4.257950 3.669317 4.360172 19 C 10.320590 8.890683 8.892090 8.911554 9.281479 20 C 7.366112 5.317400 5.262962 4.932143 5.496947 21 C 8.335124 6.336713 6.493044 6.137606 6.788314 22 C 9.204395 7.408144 7.555474 7.334516 7.904596 23 C 9.206276 7.602128 7.590283 7.529787 7.946181 24 C 8.337949 6.778321 6.572403 6.591073 6.883282 25 C 7.374976 5.593303 5.324616 5.231507 5.571613 26 C 3.214678 2.512188 1.526131 2.537733 3.004134 27 C 3.595549 3.566701 2.532804 3.629326 3.683782 28 C 4.228927 4.701539 3.806162 4.779117 4.686852 29 C 4.536918 5.063555 4.350648 5.133627 5.127797 30 C 4.235288 4.383093 3.848871 4.427257 4.660125 31 C 3.578718 3.107887 2.562926 3.124553 3.625852 32 H 3.131244 4.460120 5.201053 6.633903 7.614296 33 H 1.080522 2.856150 3.531877 4.811016 5.832689 34 H 4.357116 2.649850 1.924884 2.494415 3.084755 35 H 4.874260 2.749715 2.165914 1.092317 2.155056 36 H 8.148462 5.735798 5.871296 4.953567 5.681530 37 H 8.574468 6.485347 6.781204 6.302434 7.066983 38 H 10.032575 8.260371 8.511731 8.263823 8.884911 39 H 8.590070 7.241755 6.917616 7.067011 7.221419 40 H 6.841294 5.127685 4.621657 4.610297 4.793431 41 H 3.897268 3.805841 2.724733 3.871529 3.835147 42 H 5.360647 6.108081 5.433471 6.185382 6.095852 43 H 4.893727 5.066340 4.698124 5.101588 5.372862 44 H 2.737625 1.090515 2.189966 2.809027 4.227827 45 H 3.310110 1.090408 2.180585 2.760409 4.197309 46 H 6.015211 4.218898 2.780475 2.169052 1.091984 47 H 6.793429 4.715608 3.511163 2.172109 1.092472 48 H 5.798194 4.242876 2.825217 2.173961 1.092244 16 17 18 19 20 16 C 0.000000 17 C 2.431420 0.000000 18 C 2.226569 1.365958 0.000000 19 C 7.735762 6.614125 5.702935 0.000000 20 C 3.596544 2.537522 1.474695 4.228323 0.000000 21 C 4.716584 3.035180 2.503436 3.719909 1.400009 22 C 5.972764 4.411928 3.775496 2.453624 2.420858 23 C 6.316967 5.203005 4.267238 1.435705 2.792618 24 C 5.538764 4.938820 3.764704 2.454334 2.420753 25 C 4.156089 3.756109 2.486722 3.720899 1.399562 26 C 3.866692 6.244057 5.750321 10.264006 6.752102 27 C 4.882874 7.242892 6.558235 10.506607 7.368671 28 C 6.138465 8.536312 7.912107 11.843173 8.750232 29 C 6.585659 8.991560 8.553076 12.886804 9.542307 30 C 5.873633 8.213259 7.955801 12.698579 9.081260 31 C 4.527109 6.847542 6.598396 11.454679 7.748111 32 H 6.805520 8.014025 7.107930 8.876446 7.183675 33 H 5.697849 7.614633 7.192991 11.227524 8.046053 34 H 2.460597 4.203704 3.183462 7.075945 3.778463 35 H 2.120069 4.266482 4.328806 9.791133 5.698907 36 H 3.489923 1.079742 2.208347 6.610827 2.939422 37 H 4.821878 2.754024 2.728676 4.585157 2.160683 38 H 6.859518 5.077939 4.648890 2.674517 3.403806 39 H 6.180543 5.875179 4.633414 2.675689 3.403764 40 H 3.778692 4.022037 2.686019 4.594560 2.150441 41 H 4.905293 7.146582 6.287887 9.750267 6.911492 42 H 7.650901 10.059294 9.630967 13.905937 10.614354 43 H 6.516739 8.771263 8.654339 13.589055 9.854757 44 H 3.358368 5.099782 4.952707 9.787443 6.059442 45 H 2.578058 3.932608 3.507930 8.028204 4.421068 46 H 2.771589 4.805450 4.204480 8.596983 5.106608 47 H 2.696327 4.496999 4.415531 9.470838 5.611804 48 H 3.439747 5.714434 5.413161 10.255055 6.540706 21 22 23 24 25 21 C 0.000000 22 C 1.385672 0.000000 23 C 2.407704 1.399420 0.000000 24 C 2.788407 2.425783 1.398958 0.000000 25 C 2.413741 2.788704 2.407920 1.386215 0.000000 26 C 8.007516 9.044918 9.002388 7.909654 6.706828 27 C 8.682779 9.586206 9.344801 8.139614 7.063365 28 C 10.065898 10.969636 10.705804 9.480664 8.428573 29 C 10.820203 11.823538 11.686738 10.517278 9.383850 30 C 10.293752 11.397369 11.423033 10.347750 9.125066 31 C 8.936829 10.064685 10.150188 9.125337 7.870482 32 H 7.940280 8.371971 8.095895 7.347798 6.861485 33 H 9.044440 10.000999 10.060846 9.174012 8.127839 34 H 5.096693 5.982583 5.822542 4.713311 3.532226 35 H 6.792250 8.060741 8.386349 7.535737 6.163397 36 H 2.942795 4.261792 5.271755 5.279882 4.279843 37 H 1.084480 2.133724 3.385857 3.872640 3.401255 38 H 2.147240 1.083872 2.156815 3.407395 3.872548 39 H 3.872353 3.407487 2.156346 1.083955 2.147814 40 H 3.394962 3.872272 3.391164 2.142846 1.083584 41 H 8.244490 9.033064 8.659642 7.401618 6.427074 42 H 11.898308 12.890593 12.725948 11.536915 10.425281 43 H 11.020012 12.175756 12.284932 11.256175 10.000837 44 H 6.995978 8.147977 8.468875 7.716983 6.493247 45 H 5.339057 6.426459 6.722519 6.021841 4.849130 46 H 6.464983 7.453047 7.324842 6.165383 4.933213 47 H 6.816554 7.974868 8.119200 7.147085 5.830223 48 H 7.845544 8.948743 8.942532 7.829779 6.546891 26 27 28 29 30 26 C 0.000000 27 C 1.393695 0.000000 28 C 2.405736 1.385313 0.000000 29 C 2.824936 2.428777 1.384947 0.000000 30 C 2.442839 2.785974 2.380893 1.390437 0.000000 31 C 1.394850 2.379061 2.720702 2.394047 1.384269 32 H 5.566555 5.500840 6.282041 7.051252 7.103500 33 H 3.038611 3.522182 3.896563 3.885352 3.441399 34 H 3.197359 3.609068 4.993496 5.877199 5.635568 35 H 2.757025 4.039185 4.997676 5.054281 4.097801 36 H 7.297778 8.318107 9.606427 10.031236 9.208458 37 H 8.304568 9.120434 10.488923 11.128658 10.477889 38 H 10.015914 10.602017 11.986233 12.809862 12.337908 39 H 8.137829 8.183582 9.471946 10.601502 10.573466 40 H 5.902817 6.144511 7.488146 8.492580 8.324966 41 H 2.145857 1.081610 2.146096 3.402867 3.867478 42 H 3.907890 3.404576 2.147376 1.083142 2.162439 43 H 3.409913 3.868897 3.377522 2.162435 1.083420 44 H 2.750267 3.989483 4.924562 4.983732 4.055748 45 H 3.461296 4.469088 5.689878 6.121008 5.430160 46 H 3.331953 3.678928 4.771705 5.476954 5.248730 47 H 4.011216 4.744767 5.669135 5.992364 5.427644 48 H 2.669971 3.207962 3.959263 4.273381 3.877726 31 32 33 34 35 31 C 0.000000 32 H 6.409030 0.000000 33 H 2.981951 4.162065 0.000000 34 H 4.435590 5.007044 4.922580 0.000000 35 H 2.821965 7.124449 4.720635 3.495948 0.000000 36 H 7.845203 8.828227 8.545771 5.243632 5.211663 37 H 9.099051 8.398417 9.218010 5.626763 6.803818 38 H 10.990700 9.117849 10.833750 7.003103 8.927313 39 H 9.427218 7.395410 9.451967 4.999207 8.074089 40 H 7.128253 6.509686 7.553478 2.757630 5.625317 41 H 3.366984 5.158738 4.101396 3.168720 4.522098 42 H 3.386874 7.811055 4.647737 6.930480 6.061724 43 H 2.135442 7.896955 3.963962 6.557210 4.570242 44 H 2.819105 5.159934 2.703101 3.630728 2.563703 45 H 4.113105 4.600999 3.800049 2.535344 3.068457 46 H 4.258827 7.385573 6.169200 2.656618 3.061484 47 H 4.434185 8.583797 6.755869 3.898374 2.514372 48 H 3.078356 7.835962 5.635032 3.750739 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.337757 0.000000 38 H 4.727518 2.458291 0.000000 39 H 6.290149 4.956549 4.302037 0.000000 40 H 4.745645 4.297183 4.956124 2.472847 0.000000 41 H 8.222374 8.793771 10.071249 7.343005 5.463356 42 H 11.095044 12.211725 13.881378 11.580529 9.514347 43 H 9.717329 11.120285 13.084399 11.534417 9.242451 44 H 5.990743 6.998615 8.944008 8.241811 6.075680 45 H 4.838974 5.444161 7.238536 6.596552 4.558537 46 H 5.815920 6.901346 8.479992 6.387495 4.046103 47 H 5.388310 7.005867 8.908677 7.559172 5.159950 48 H 6.711708 8.125665 9.939036 8.092212 5.705152 41 42 43 44 45 41 H 0.000000 42 H 4.287666 0.000000 43 H 4.950483 2.519091 0.000000 44 H 4.471918 5.980587 4.535871 0.000000 45 H 4.538086 7.176120 6.086453 1.772628 0.000000 46 H 3.519263 6.437041 6.082995 4.761641 4.409341 47 H 4.914019 6.912144 6.007872 4.909098 4.851498 48 H 3.566401 5.174759 4.575563 4.425050 4.755624 46 47 48 46 H 0.000000 47 H 1.776130 0.000000 48 H 1.774324 1.771346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320899 0.0729929 0.0655073 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5168196550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4743602269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.006158 0.003046 -0.004426 Rot= 1.000000 -0.000123 -0.000053 0.000130 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2947 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2366 81. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543074 A.U. after 9 cycles NFock= 9 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 0.000097701 0.000177933 0.000137242 2 9 0.000040473 0.000044573 0.000002700 3 9 0.000003620 -0.000001223 0.000012615 4 8 0.000058147 0.000025494 -0.000000536 5 7 0.000104594 -0.000007777 0.000015313 6 7 0.000006589 -0.000011487 -0.000082483 7 7 0.000008500 -0.000007341 0.000003475 8 7 0.000193092 0.000046861 -0.000017098 9 7 -0.000018619 0.000079564 0.000234976 10 6 0.000070531 0.000033207 0.000076603 11 6 -0.000026020 0.000047592 -0.000048891 12 6 -0.000085352 0.000134659 0.000018058 13 6 0.000065967 -0.000105540 0.000092753 14 6 -0.000116009 -0.000058161 -0.000020062 15 6 0.000001625 0.000007226 -0.000048098 16 6 -0.000146353 -0.000105952 -0.000040783 17 6 -0.000057230 -0.000167406 -0.000007431 18 6 -0.000047522 0.000146036 -0.000012749 19 6 0.000063183 -0.000171859 -0.000504234 20 6 -0.000064789 0.000038559 0.000002811 21 6 -0.000053869 0.000014644 0.000155236 22 6 -0.000127268 0.000067772 0.000053249 23 6 -0.000060608 0.000092862 0.000199967 24 6 0.000107624 -0.000030780 -0.000104290 25 6 0.000132872 -0.000065512 -0.000029466 26 6 0.000014906 0.000014650 0.000013388 27 6 -0.000017938 0.000017041 0.000018888 28 6 0.000051440 -0.000023375 -0.000056720 29 6 -0.000061328 0.000040998 0.000048384 30 6 -0.000009524 0.000023678 -0.000018071 31 6 -0.000026589 -0.000089635 -0.000067116 32 1 0.000005870 -0.000009810 0.000008874 33 1 -0.000001175 -0.000010806 0.000026754 34 1 -0.000107260 -0.000022279 -0.000033214 35 1 0.000019900 -0.000109175 0.000031112 36 1 -0.000026832 -0.000024439 -0.000002322 37 1 0.000019097 -0.000024993 0.000017240 38 1 -0.000044960 0.000018034 0.000002219 39 1 0.000011290 -0.000004025 -0.000041400 40 1 0.000029153 -0.000017569 0.000006231 41 1 -0.000000222 -0.000019115 0.000000044 42 1 -0.000003633 0.000004702 -0.000010396 43 1 0.000011592 -0.000000351 -0.000002148 44 1 -0.000007004 -0.000055340 0.000046730 45 1 -0.000041793 0.000016214 -0.000050854 46 1 0.000004702 -0.000003837 0.000012113 47 1 0.000033832 0.000044142 -0.000005234 48 1 -0.000004403 0.000011348 -0.000033379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504234 RMS 0.000078502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000469670 RMS 0.000055546 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= -5.46D-06 DEPred=-1.04D-05 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 4.2426D-01 8.9050D-02 Trust test= 5.25D-01 RLast= 2.97D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00294 0.00532 0.00739 0.00845 Eigenvalues --- 0.01092 0.01108 0.01270 0.01501 0.01625 Eigenvalues --- 0.01647 0.01755 0.01796 0.01874 0.01982 Eigenvalues --- 0.02107 0.02111 0.02157 0.02163 0.02191 Eigenvalues --- 0.02192 0.02207 0.02210 0.02218 0.02219 Eigenvalues --- 0.02222 0.02243 0.02250 0.02254 0.02262 Eigenvalues --- 0.02273 0.02279 0.02380 0.02455 0.02482 Eigenvalues --- 0.02534 0.03003 0.03488 0.04401 0.04676 Eigenvalues --- 0.05132 0.05449 0.05459 0.05610 0.05626 Eigenvalues --- 0.05886 0.06871 0.07988 0.09472 0.12602 Eigenvalues --- 0.15553 0.15899 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16058 0.16450 0.17721 Eigenvalues --- 0.18555 0.19174 0.20789 0.21883 0.22044 Eigenvalues --- 0.22366 0.22817 0.23209 0.23510 0.23654 Eigenvalues --- 0.23890 0.24039 0.24535 0.24903 0.24995 Eigenvalues --- 0.24998 0.24999 0.25150 0.25271 0.26012 Eigenvalues --- 0.27001 0.27849 0.28927 0.29375 0.30048 Eigenvalues --- 0.30749 0.32089 0.33134 0.34493 0.34517 Eigenvalues --- 0.34625 0.34687 0.34849 0.34987 0.35201 Eigenvalues --- 0.35396 0.35499 0.35509 0.35557 0.35568 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36136 Eigenvalues --- 0.38327 0.39370 0.40164 0.41961 0.42595 Eigenvalues --- 0.43185 0.43419 0.43719 0.45839 0.46730 Eigenvalues --- 0.46804 0.46833 0.46984 0.47147 0.47545 Eigenvalues --- 0.47880 0.48218 0.48478 0.50220 0.52042 Eigenvalues --- 0.52667 0.53620 0.54007 0.56052 0.59688 Eigenvalues --- 0.64123 0.64469 1.28145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.28402142D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67814 0.31686 -0.00039 0.00124 0.00414 Iteration 1 RMS(Cart)= 0.00250699 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27630 0.00002 -0.00010 0.00009 -0.00001 3.27629 R2 3.24703 -0.00003 -0.00012 0.00022 0.00011 3.24714 R3 2.56046 -0.00002 -0.00017 0.00036 0.00019 2.56066 R4 2.54050 0.00000 0.00036 -0.00074 -0.00038 2.54013 R5 2.65327 -0.00005 0.00044 -0.00100 -0.00057 2.65270 R6 1.84034 0.00000 0.00020 -0.00034 -0.00014 1.84020 R7 2.55552 0.00001 -0.00006 0.00010 0.00003 2.55555 R8 2.54066 0.00003 -0.00013 0.00031 0.00018 2.54084 R9 2.73458 0.00015 0.00039 -0.00066 -0.00027 2.73431 R10 2.49440 0.00001 -0.00001 0.00006 0.00005 2.49444 R11 2.56891 0.00003 0.00007 -0.00017 -0.00010 2.56881 R12 2.49648 0.00006 0.00013 -0.00025 -0.00012 2.49636 R13 2.46161 0.00006 0.00007 -0.00006 0.00001 2.46163 R14 2.60708 0.00003 0.00003 -0.00006 -0.00003 2.60706 R15 2.19155 0.00010 0.00007 -0.00013 -0.00006 2.19149 R16 2.04236 0.00001 -0.00003 0.00006 0.00003 2.04239 R17 2.04189 -0.00002 -0.00004 0.00007 0.00003 2.04192 R18 2.93551 0.00011 0.00005 0.00006 0.00011 2.93562 R19 2.06077 -0.00004 -0.00010 0.00020 0.00010 2.06087 R20 2.06057 -0.00005 -0.00007 0.00010 0.00003 2.06060 R21 2.95476 0.00006 0.00002 0.00006 0.00008 2.95484 R22 2.88397 0.00006 -0.00009 0.00024 0.00015 2.88412 R23 2.90173 0.00000 0.00003 -0.00004 -0.00001 2.90173 R24 2.84667 0.00003 -0.00005 0.00018 0.00013 2.84680 R25 2.06418 -0.00009 -0.00008 0.00007 -0.00001 2.06417 R26 2.06355 0.00001 0.00002 -0.00003 -0.00001 2.06354 R27 2.06447 -0.00005 -0.00003 0.00000 -0.00003 2.06445 R28 2.06404 0.00004 -0.00002 0.00009 0.00007 2.06411 R29 2.58129 0.00001 0.00001 -0.00003 -0.00001 2.58128 R30 2.04042 0.00002 0.00000 0.00001 0.00001 2.04043 R31 2.78677 -0.00001 0.00004 -0.00011 -0.00007 2.78670 R32 2.71309 -0.00010 -0.00008 0.00009 0.00001 2.71310 R33 2.64563 0.00012 0.00008 -0.00008 0.00001 2.64564 R34 2.64479 0.00017 0.00009 -0.00005 0.00004 2.64483 R35 2.61854 -0.00008 0.00005 -0.00018 -0.00013 2.61841 R36 2.04937 -0.00002 -0.00005 0.00009 0.00004 2.04941 R37 2.64452 0.00018 0.00005 0.00005 0.00010 2.64462 R38 2.04822 0.00001 -0.00003 0.00008 0.00005 2.04827 R39 2.64365 0.00008 0.00006 -0.00007 -0.00001 2.64363 R40 2.61957 -0.00009 0.00003 -0.00014 -0.00011 2.61945 R41 2.04838 0.00003 -0.00003 0.00009 0.00006 2.04844 R42 2.04768 0.00000 -0.00001 0.00003 0.00002 2.04769 R43 2.63370 0.00001 0.00003 -0.00008 -0.00005 2.63365 R44 2.63588 0.00002 0.00001 0.00002 0.00003 2.63591 R45 2.61786 0.00004 -0.00007 0.00019 0.00012 2.61798 R46 2.04395 0.00001 0.00002 -0.00003 -0.00001 2.04394 R47 2.61717 0.00005 -0.00001 0.00004 0.00003 2.61720 R48 2.62754 -0.00004 -0.00002 0.00002 0.00001 2.62755 R49 2.04684 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61589 0.00000 0.00005 -0.00012 -0.00007 2.61582 R51 2.04737 -0.00001 -0.00002 0.00004 0.00002 2.04738 A1 1.56300 0.00004 -0.00007 0.00023 0.00017 1.56316 A2 1.86210 -0.00015 -0.00007 -0.00034 -0.00041 1.86169 A3 1.91280 -0.00003 0.00030 -0.00065 -0.00035 1.91246 A4 2.11170 -0.00001 -0.00017 0.00050 0.00033 2.11203 A5 2.25664 0.00004 -0.00015 0.00022 0.00008 2.25672 A6 1.78796 0.00006 -0.00047 0.00101 0.00054 1.78850 A7 1.78556 0.00003 -0.00042 0.00090 0.00048 1.78604 A8 1.95808 -0.00007 -0.00012 0.00020 0.00008 1.95816 A9 2.00941 -0.00005 0.00052 -0.00112 -0.00060 2.00881 A10 2.12267 0.00002 -0.00029 0.00057 0.00028 2.12295 A11 2.15108 0.00004 -0.00023 0.00055 0.00032 2.15140 A12 1.92903 -0.00001 0.00007 -0.00014 -0.00007 1.92895 A13 2.14450 -0.00001 0.00005 -0.00008 -0.00003 2.14447 A14 2.20963 0.00002 -0.00012 0.00023 0.00011 2.20974 A15 1.95447 0.00003 0.00015 -0.00008 0.00007 1.95454 A16 1.90133 0.00003 -0.00017 0.00055 0.00038 1.90172 A17 1.85918 0.00000 -0.00005 0.00005 0.00000 1.85918 A18 1.93084 0.00000 0.00041 -0.00078 -0.00037 1.93047 A19 1.91805 -0.00004 -0.00028 0.00031 0.00002 1.91808 A20 1.89784 -0.00002 -0.00009 0.00000 -0.00009 1.89775 A21 1.91394 0.00002 -0.00033 0.00071 0.00038 1.91432 A22 1.92969 -0.00008 0.00002 -0.00028 -0.00026 1.92943 A23 1.86915 0.00001 0.00007 -0.00024 -0.00017 1.86898 A24 1.91499 0.00003 -0.00008 0.00034 0.00026 1.91525 A25 1.90806 -0.00002 0.00027 -0.00043 -0.00016 1.90790 A26 1.92743 0.00003 0.00006 -0.00011 -0.00005 1.92738 A27 1.94426 -0.00006 0.00021 -0.00068 -0.00046 1.94379 A28 1.92741 -0.00014 -0.00027 0.00027 0.00000 1.92741 A29 1.88423 0.00010 0.00014 0.00004 0.00018 1.88441 A30 1.91413 0.00016 0.00003 0.00016 0.00019 1.91432 A31 1.90276 -0.00005 -0.00005 0.00003 -0.00003 1.90273 A32 1.88987 -0.00001 -0.00007 0.00020 0.00013 1.89000 A33 1.92225 -0.00001 0.00031 -0.00072 -0.00041 1.92184 A34 1.92596 -0.00002 -0.00021 0.00041 0.00021 1.92617 A35 1.92876 0.00001 -0.00002 0.00009 0.00007 1.92883 A36 1.89884 0.00001 -0.00009 0.00019 0.00011 1.89894 A37 1.89629 0.00001 0.00012 -0.00024 -0.00012 1.89617 A38 1.89100 0.00000 -0.00012 0.00028 0.00016 1.89116 A39 1.98469 0.00000 0.00013 -0.00029 -0.00016 1.98453 A40 2.14481 0.00012 -0.00001 0.00047 0.00046 2.14527 A41 2.15356 -0.00012 -0.00011 -0.00016 -0.00027 2.15329 A42 1.92614 -0.00005 0.00009 -0.00031 -0.00022 1.92592 A43 2.11022 0.00001 -0.00014 0.00028 0.00014 2.11035 A44 2.24658 0.00004 0.00007 0.00003 0.00010 2.24668 A45 1.99277 0.00008 -0.00004 0.00016 0.00012 1.99290 A46 2.08189 -0.00006 0.00003 -0.00017 -0.00013 2.08176 A47 2.20848 -0.00002 0.00000 0.00000 0.00000 2.20848 A48 2.11348 0.00000 -0.00005 0.00009 0.00004 2.11352 A49 2.09058 -0.00005 0.00000 -0.00009 -0.00009 2.09050 A50 2.07912 0.00006 0.00004 0.00000 0.00004 2.07917 A51 2.10649 -0.00005 -0.00003 -0.00002 -0.00005 2.10644 A52 2.09978 0.00005 0.00010 -0.00008 0.00002 2.09980 A53 2.07676 0.00000 -0.00006 0.00009 0.00003 2.07679 A54 2.08828 -0.00003 -0.00010 0.00017 0.00007 2.08835 A55 2.09974 -0.00003 -0.00012 0.00015 0.00003 2.09977 A56 2.09512 0.00007 0.00022 -0.00032 -0.00010 2.09502 A57 2.09195 0.00006 -0.00003 0.00023 0.00020 2.09216 A58 2.09351 -0.00016 -0.00018 0.00007 -0.00011 2.09340 A59 2.09771 0.00010 0.00021 -0.00030 -0.00009 2.09762 A60 2.08849 -0.00008 -0.00018 0.00025 0.00007 2.08857 A61 2.09492 0.00007 0.00022 -0.00033 -0.00011 2.09481 A62 2.09977 0.00000 -0.00004 0.00008 0.00004 2.09980 A63 2.10622 0.00000 0.00005 -0.00010 -0.00005 2.10617 A64 2.08488 0.00003 0.00010 -0.00010 0.00000 2.08487 A65 2.09208 -0.00004 -0.00015 0.00020 0.00005 2.09212 A66 2.09893 -0.00001 -0.00004 0.00002 -0.00002 2.09891 A67 2.13981 0.00004 0.00008 -0.00010 -0.00001 2.13979 A68 2.04401 -0.00003 -0.00004 0.00007 0.00002 2.04403 A69 2.09302 0.00001 -0.00002 0.00005 0.00003 2.09305 A70 2.08866 -0.00001 0.00015 -0.00034 -0.00019 2.08847 A71 2.10149 -0.00001 -0.00012 0.00028 0.00016 2.10166 A72 2.06929 0.00000 -0.00015 0.00029 0.00014 2.06944 A73 2.07584 0.00003 0.00004 -0.00005 -0.00001 2.07583 A74 2.13805 -0.00002 0.00011 -0.00024 -0.00013 2.13792 A75 2.06218 0.00001 -0.00008 0.00018 0.00010 2.06228 A76 2.10205 0.00000 0.00019 -0.00039 -0.00020 2.10185 A77 2.11895 -0.00001 -0.00011 0.00021 0.00010 2.11905 A78 2.08161 -0.00001 0.00001 -0.00004 -0.00003 2.08158 A79 2.11855 0.00000 -0.00012 0.00024 0.00012 2.11868 A80 2.08303 0.00001 0.00011 -0.00021 -0.00010 2.08293 A81 2.08406 -0.00001 -0.00002 0.00004 0.00002 2.08408 A82 2.05159 -0.00003 -0.00001 -0.00003 -0.00003 2.05155 A83 2.14751 0.00004 0.00003 -0.00002 0.00000 2.14751 A84 3.14658 -0.00047 -0.00266 -0.01096 -0.01362 3.13295 A85 3.14459 -0.00015 -0.00124 -0.00257 -0.00381 3.14079 D1 0.00237 -0.00011 -0.00158 -0.00025 -0.00183 0.00055 D2 3.12750 -0.00005 -0.00108 0.00114 0.00006 3.12756 D3 0.00586 0.00012 0.00149 0.00047 0.00196 0.00782 D4 -3.11386 0.00004 0.00042 0.00060 0.00102 -3.11284 D5 1.25156 0.00005 0.00222 -0.00214 0.00009 1.25164 D6 -0.86228 0.00004 0.00253 -0.00284 -0.00032 -0.86260 D7 -2.96302 0.00004 0.00240 -0.00240 0.00000 -2.96302 D8 0.00527 0.00002 0.00030 -0.00031 -0.00001 0.00526 D9 3.08432 0.00003 0.00014 0.00084 0.00098 3.08530 D10 -0.00654 -0.00001 -0.00022 0.00026 0.00004 -0.00650 D11 -3.14138 0.00000 0.00050 -0.00106 -0.00056 3.14125 D12 -3.07885 -0.00002 -0.00004 -0.00102 -0.00106 -3.07991 D13 0.06949 -0.00001 0.00068 -0.00235 -0.00166 0.06783 D14 -1.59006 0.00004 0.00103 -0.00055 0.00048 -1.58958 D15 2.55165 0.00000 0.00053 0.00012 0.00064 2.55230 D16 0.50730 0.00001 0.00075 -0.00019 0.00056 0.50786 D17 1.47538 0.00005 0.00085 0.00083 0.00168 1.47706 D18 -0.66609 0.00001 0.00035 0.00149 0.00183 -0.66426 D19 -2.71044 0.00002 0.00057 0.00118 0.00175 -2.70870 D20 -0.00249 -0.00002 -0.00030 0.00027 -0.00002 -0.00251 D21 3.13190 0.00000 0.00004 -0.00011 -0.00007 3.13183 D22 -0.00125 0.00001 0.00018 -0.00013 0.00005 -0.00120 D23 -3.13551 0.00000 -0.00017 0.00027 0.00010 -3.13541 D24 0.00461 0.00000 0.00003 -0.00008 -0.00005 0.00456 D25 3.13914 -0.00002 -0.00072 0.00130 0.00058 3.13972 D26 -0.00993 0.00008 0.00120 -0.00005 0.00116 -0.00878 D27 -3.13496 0.00001 0.00070 -0.00145 -0.00075 -3.13571 D28 0.01479 0.00002 -0.00002 0.00043 0.00042 0.01521 D29 -3.13630 -0.00001 -0.00034 0.00005 -0.00028 -3.13658 D30 0.94787 0.00000 -0.00090 -0.00088 -0.00178 0.94610 D31 3.07055 -0.00007 -0.00114 -0.00055 -0.00169 3.06886 D32 -1.09649 -0.00002 -0.00094 -0.00075 -0.00170 -1.09818 D33 3.07250 0.00006 -0.00072 -0.00078 -0.00150 3.07100 D34 -1.08801 -0.00001 -0.00096 -0.00045 -0.00141 -1.08942 D35 1.02814 0.00004 -0.00076 -0.00066 -0.00142 1.02672 D36 -1.11479 0.00001 -0.00075 -0.00108 -0.00184 -1.11663 D37 1.00789 -0.00006 -0.00100 -0.00075 -0.00175 1.00613 D38 3.12403 -0.00001 -0.00080 -0.00096 -0.00176 3.12228 D39 -1.04033 -0.00003 -0.00109 0.00166 0.00057 -1.03976 D40 1.09120 0.00003 -0.00109 0.00159 0.00050 1.09169 D41 -3.12891 0.00000 -0.00124 0.00201 0.00077 -3.12814 D42 3.12964 -0.00003 -0.00063 0.00073 0.00010 3.12974 D43 -1.02202 0.00003 -0.00063 0.00066 0.00003 -1.02200 D44 1.04106 0.00000 -0.00079 0.00108 0.00030 1.04135 D45 1.02519 -0.00005 -0.00096 0.00113 0.00017 1.02536 D46 -3.12647 0.00002 -0.00096 0.00105 0.00010 -3.12637 D47 -1.06339 -0.00002 -0.00111 0.00147 0.00037 -1.06302 D48 -0.03040 -0.00002 -0.00025 0.00174 0.00149 -0.02891 D49 -3.13904 -0.00002 -0.00046 0.00205 0.00160 -3.13745 D50 2.04202 0.00000 -0.00047 0.00222 0.00175 2.04378 D51 -1.06662 0.00000 -0.00067 0.00253 0.00186 -1.06476 D52 -2.13257 0.00005 -0.00035 0.00229 0.00193 -2.13064 D53 1.04197 0.00005 -0.00055 0.00260 0.00204 1.04402 D54 1.00535 -0.00005 0.00051 -0.00106 -0.00055 1.00480 D55 3.10206 -0.00005 0.00047 -0.00102 -0.00056 3.10151 D56 -1.08998 -0.00006 0.00017 -0.00035 -0.00018 -1.09017 D57 -1.13383 0.00006 0.00068 -0.00106 -0.00038 -1.13420 D58 0.96288 0.00005 0.00064 -0.00102 -0.00038 0.96251 D59 3.05402 0.00005 0.00035 -0.00035 0.00000 3.05402 D60 3.08291 0.00001 0.00078 -0.00141 -0.00063 3.08228 D61 -1.10356 0.00001 0.00074 -0.00137 -0.00064 -1.10419 D62 0.98758 0.00000 0.00044 -0.00070 -0.00026 0.98732 D63 2.37560 0.00000 0.00170 -0.00565 -0.00395 2.37165 D64 -0.78406 0.00007 0.00224 -0.00412 -0.00188 -0.78593 D65 -1.75844 -0.00006 0.00180 -0.00621 -0.00441 -1.76284 D66 1.36509 0.00001 0.00235 -0.00469 -0.00233 1.36276 D67 0.31598 -0.00004 0.00172 -0.00597 -0.00425 0.31173 D68 -2.84368 0.00003 0.00227 -0.00445 -0.00218 -2.84586 D69 -0.01272 -0.00010 -0.00116 -0.00061 -0.00177 -0.01449 D70 3.13919 -0.00007 -0.00082 -0.00019 -0.00101 3.13818 D71 3.10482 -0.00002 0.00000 -0.00074 -0.00074 3.10408 D72 -0.02646 0.00001 0.00035 -0.00033 0.00002 -0.02644 D73 2.82890 0.00003 0.00021 0.00096 0.00118 2.83007 D74 -0.31078 0.00003 0.00025 0.00090 0.00115 -0.30963 D75 -0.32348 0.00000 -0.00015 0.00053 0.00038 -0.32310 D76 2.82003 0.00000 -0.00011 0.00047 0.00035 2.82038 D77 3.13196 0.00000 0.00015 -0.00029 -0.00014 3.13182 D78 -0.02880 0.00001 0.00034 -0.00057 -0.00023 -0.02903 D79 -0.01154 0.00000 0.00011 -0.00022 -0.00011 -0.01165 D80 3.11089 0.00001 0.00030 -0.00050 -0.00020 3.11068 D81 -3.13554 0.00000 -0.00014 0.00025 0.00011 -3.13544 D82 -0.00014 0.00000 -0.00020 0.00039 0.00019 0.00005 D83 0.00793 0.00000 -0.00011 0.00018 0.00008 0.00800 D84 -3.13985 0.00000 -0.00016 0.00032 0.00016 -3.13969 D85 0.00725 0.00000 -0.00002 0.00001 -0.00001 0.00724 D86 3.13892 0.00001 0.00003 0.00003 0.00007 3.13899 D87 -3.11542 -0.00001 -0.00020 0.00029 0.00009 -3.11534 D88 0.01625 0.00000 -0.00015 0.00031 0.00016 0.01641 D89 3.13826 0.00001 -0.00010 0.00044 0.00034 3.13860 D90 0.00074 0.00000 -0.00008 0.00024 0.00016 0.00090 D91 0.00657 0.00000 -0.00015 0.00042 0.00026 0.00683 D92 -3.13096 0.00000 -0.00013 0.00022 0.00008 -3.13088 D93 3.14137 -0.00001 0.00010 -0.00048 -0.00037 3.14100 D94 0.00265 -0.00001 0.00015 -0.00046 -0.00032 0.00233 D95 -0.00429 0.00000 0.00009 -0.00028 -0.00019 -0.00448 D96 3.14017 0.00000 0.00013 -0.00026 -0.00013 3.14003 D97 -0.00011 0.00000 0.00001 0.00006 0.00007 -0.00003 D98 -3.13548 0.00000 0.00006 -0.00008 -0.00001 -3.13550 D99 3.13861 0.00000 -0.00004 0.00005 0.00002 3.13863 D100 0.00324 0.00000 0.00002 -0.00009 -0.00007 0.00317 D101 -3.10913 0.00000 -0.00001 0.00002 0.00001 -3.10913 D102 0.02656 0.00001 0.00025 -0.00046 -0.00021 0.02635 D103 0.00127 0.00001 0.00019 -0.00028 -0.00010 0.00117 D104 3.13697 0.00001 0.00045 -0.00076 -0.00032 3.13665 D105 -0.02373 0.00003 0.00015 0.00058 0.00072 -0.02300 D106 3.10815 -0.00001 0.00009 -0.00032 -0.00022 3.10793 D107 -3.13335 0.00003 -0.00005 0.00088 0.00083 -3.13252 D108 -0.00146 -0.00001 -0.00010 -0.00001 -0.00011 -0.00158 D109 3.13959 0.00000 -0.00010 0.00014 0.00004 3.13962 D110 -0.00019 0.00000 -0.00018 0.00044 0.00026 0.00007 D111 0.00393 -0.00001 -0.00036 0.00062 0.00026 0.00419 D112 -3.13585 0.00000 -0.00045 0.00093 0.00049 -3.13536 D113 -3.14054 0.00000 0.00000 0.00002 0.00002 -3.14053 D114 0.00026 0.00000 0.00001 0.00001 0.00002 0.00029 D115 -0.00077 -0.00001 0.00008 -0.00029 -0.00021 -0.00098 D116 3.14004 -0.00001 0.00009 -0.00030 -0.00021 3.13983 D117 0.00060 0.00000 0.00001 -0.00001 0.00000 0.00060 D118 3.14130 -0.00001 -0.00006 -0.00003 -0.00009 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 -0.00001 -3.14021 D120 0.00050 -0.00001 -0.00007 -0.00002 -0.00009 0.00041 D121 3.13258 -0.00003 -0.00005 -0.00072 -0.00076 3.13182 D122 0.00053 0.00001 0.00001 0.00016 0.00017 0.00070 D123 -0.00814 -0.00003 0.00002 -0.00070 -0.00068 -0.00882 D124 -3.14019 0.00002 0.00007 0.00018 0.00025 -3.13994 Item Value Threshold Converged? Maximum Force 0.000470 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.016928 0.000006 NO RMS Displacement 0.002507 0.000004 NO Predicted change in Energy=-4.549069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993109 7.921932 6.673302 2 9 0 -2.010899 10.814009 2.837968 3 9 0 2.403600 9.475293 -0.006838 4 8 0 1.073174 8.394587 4.464339 5 7 0 1.118619 11.165478 5.086782 6 7 0 2.146132 10.903106 5.925949 7 7 0 2.710759 12.537010 4.468578 8 7 0 -0.509975 7.358539 6.485601 9 7 0 3.784433 4.288859 11.990030 10 6 0 3.072136 11.749943 5.516327 11 6 0 1.475896 12.135035 4.226471 12 6 0 -0.105122 10.395478 5.143121 13 6 0 -0.065037 9.169140 4.190371 14 6 0 -1.364362 8.318052 4.370258 15 6 0 -1.371525 7.102623 3.431895 16 6 0 -1.497760 7.857322 5.798319 17 6 0 -2.209271 7.231869 8.037854 18 6 0 -0.890125 7.006493 7.764206 19 6 0 2.998421 4.747807 11.271405 20 6 0 0.110743 6.430351 8.681239 21 6 0 -0.107508 6.401128 10.063826 22 6 0 0.833576 5.847317 10.916790 23 6 0 2.018470 5.319441 10.391524 24 6 0 2.252280 5.351584 9.012626 25 6 0 1.301925 5.904205 8.168314 26 6 0 0.058935 9.653926 2.748521 27 6 0 1.183454 9.328342 1.992373 28 6 0 1.306753 9.804175 0.697132 29 6 0 0.345328 10.605585 0.104233 30 6 0 -0.782114 10.936916 0.847482 31 6 0 -0.903799 10.460224 2.141333 32 1 0 4.039951 11.806395 5.994082 33 1 0 0.814207 12.511848 3.459830 34 1 0 0.913217 7.955557 5.318702 35 1 0 -2.219777 8.955003 4.134250 36 1 0 -2.757861 7.016389 8.942551 37 1 0 -1.010761 6.829267 10.484505 38 1 0 0.659318 5.830136 11.986451 39 1 0 3.171610 4.943268 8.608722 40 1 0 1.477112 5.925696 7.099193 41 1 0 1.957972 8.709140 2.424323 42 1 0 0.476795 10.960457 -0.910647 43 1 0 -1.566329 11.560724 0.435549 44 1 0 -0.944826 11.046077 4.896231 45 1 0 -0.213403 10.060309 6.175091 46 1 0 -0.489850 6.484031 3.611933 47 1 0 -2.265934 6.498174 3.599638 48 1 0 -1.364832 7.424768 2.388222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902921 0.000000 3 F 8.727066 5.419676 0.000000 4 O 4.651622 4.243842 4.788463 0.000000 5 N 5.472107 3.869700 5.518412 2.840306 0.000000 6 N 5.988133 5.179235 6.107610 3.095191 1.352340 7 N 7.661193 5.284097 5.431189 4.454365 2.190476 8 N 2.553155 5.243880 7.424374 2.768620 4.370561 9 N 9.348898 12.646094 13.142703 8.991327 10.101945 10 C 7.264948 5.821239 6.010518 4.044866 2.083827 11 C 6.611296 3.978793 5.084857 3.769578 1.344553 12 C 4.098824 3.020081 5.801940 2.419233 1.446933 13 C 4.036593 2.884609 4.878982 1.403750 2.487963 14 C 2.848462 2.999288 5.890307 2.440552 3.845314 15 C 3.715848 3.812602 5.630809 2.951553 5.044429 16 C 1.733735 4.215328 7.179017 2.945821 4.277338 17 C 1.718311 6.317428 9.540891 4.989627 5.937758 18 C 2.539812 6.326226 8.793903 4.082950 5.338616 19 C 8.192439 11.533211 12.243435 7.958752 9.108772 20 C 3.986292 7.606684 9.487441 4.750447 6.029707 21 C 4.704805 8.678101 10.824714 6.059880 6.998099 22 C 6.079041 9.900830 11.616921 6.941191 7.896397 23 C 6.761217 10.172625 11.204703 6.744008 7.945199 24 C 6.292315 9.281120 9.918599 5.597953 7.106251 25 C 4.975299 7.968286 8.988853 4.469202 6.100036 26 C 5.264854 2.374449 3.622343 2.357678 2.979124 27 C 6.429056 3.623000 2.346742 2.644744 3.599255 28 C 7.599096 4.075507 1.344176 4.029062 4.599735 29 C 7.842182 3.615046 2.350825 4.942549 5.073189 30 C 6.922341 2.342446 3.607628 4.794495 4.651525 31 C 5.598829 1.355041 4.064925 3.683969 3.641871 32 H 8.063146 6.896280 6.642495 4.773082 3.125403 33 H 6.774171 3.354191 4.874898 4.245932 2.133624 34 H 4.134666 4.782808 5.735174 0.973792 3.224837 35 H 2.848168 2.275936 6.228557 3.356568 4.115629 36 H 2.454555 7.228126 10.619720 6.052326 6.863599 37 H 4.432707 8.680321 11.345819 6.560139 7.243784 38 H 6.778302 10.754710 12.655776 7.958006 8.733972 39 H 7.114918 9.727569 9.765089 5.787137 7.438732 40 H 4.914185 7.363414 7.997105 3.633325 5.624379 41 H 6.571661 4.511486 2.587686 2.245768 3.718440 42 H 8.876325 4.501353 2.595218 5.985801 6.035157 43 H 7.361119 2.554769 4.506114 5.763900 5.385084 44 H 4.136874 2.329552 6.141613 3.359949 2.075662 45 H 3.542265 3.864641 6.738487 2.712303 2.044529 46 H 4.207831 4.654172 5.514998 2.611487 5.165104 47 H 3.464576 4.389945 6.608664 3.936208 5.954035 48 H 4.610897 3.479458 4.913455 3.345845 5.238574 6 7 8 9 10 6 N 0.000000 7 N 2.261056 0.000000 8 N 4.464535 6.423245 0.000000 9 N 9.121698 11.214144 7.626507 0.000000 10 C 1.320003 1.359355 5.749386 9.903736 0.000000 11 C 2.203427 1.321017 5.644667 11.276732 2.088063 12 C 2.436934 3.601437 3.345020 9.964918 3.474022 13 C 3.302747 4.373213 2.957080 9.973477 4.273237 14 C 4.628850 5.866506 2.474938 10.040190 5.724847 15 C 5.747859 6.875487 3.183219 10.379925 6.759332 16 C 4.750899 6.432676 1.302636 8.886663 6.009657 17 C 6.075168 8.067897 2.305026 7.759220 7.393535 18 C 5.270829 7.376595 1.379595 6.862551 6.576686 19 C 8.196829 10.345671 6.482953 1.159685 9.064010 20 C 5.633824 7.861163 2.463260 5.387958 6.861821 21 C 6.516804 8.769178 3.725897 4.828991 7.707121 22 C 7.224424 9.479201 4.870766 3.505452 8.307657 23 C 7.150873 9.362365 5.080078 2.595370 8.138128 24 C 6.352814 8.514043 4.247796 3.513092 7.337253 25 C 5.543456 7.724440 2.868727 4.835049 6.658780 26 C 4.001610 4.278193 4.422468 11.316747 4.597109 27 C 4.345072 4.331259 5.190078 11.494112 4.674347 28 C 5.408579 4.864506 6.541254 12.809651 5.488827 29 C 6.101130 5.326647 7.210874 13.892466 6.167316 30 C 5.862302 5.279469 6.683354 13.755231 6.108549 31 C 4.880731 4.774320 5.352402 12.532442 5.372338 32 H 2.099315 2.151212 6.381758 9.619253 1.080788 33 H 3.231689 2.148281 6.120894 12.214913 3.147685 34 H 3.252211 4.994356 1.934828 8.136041 4.370052 35 H 5.105531 6.103502 3.316771 10.933284 6.142163 36 H 6.946625 8.966577 3.347635 7.715450 8.254357 37 H 6.880594 9.089523 4.064745 5.631533 8.097278 38 H 8.042097 10.281487 5.827745 3.484523 9.095511 39 H 6.615780 8.661299 4.888276 3.498149 7.476873 40 H 5.157393 7.221600 2.525480 5.650067 6.242710 41 H 4.136457 4.404345 4.940533 10.694746 4.477536 42 H 7.037685 6.034250 8.285650 14.895574 6.976035 43 H 6.660279 5.959189 7.441597 14.663448 6.882257 44 H 3.261101 3.971029 4.038951 10.878781 4.125038 45 H 2.517893 4.194873 2.735678 9.116241 3.752813 46 H 5.641923 6.900456 3.003853 9.658197 6.636587 47 H 6.654433 7.873378 3.486030 10.577651 7.729798 48 H 6.077928 6.861001 4.186129 11.337706 6.941099 11 12 13 14 15 11 C 0.000000 12 C 2.523078 0.000000 13 C 3.342501 1.553461 0.000000 14 C 4.759948 2.549256 1.563636 0.000000 15 C 5.836466 3.921092 2.559822 1.535527 0.000000 16 C 5.441706 2.968326 2.521717 1.506461 2.487061 17 C 7.221367 4.776542 4.811849 3.917260 4.683309 18 C 6.664501 4.355633 4.257947 3.669328 4.360035 19 C 10.320869 8.892921 8.892356 8.911024 9.278982 20 C 7.365597 5.318563 5.263056 4.931927 5.495878 21 C 8.334241 6.337837 6.493163 6.137669 6.787661 22 C 9.203714 7.409601 7.555576 7.334340 7.903285 23 C 9.206226 7.604047 7.590486 7.529334 7.944070 24 C 8.338181 6.780212 6.572506 6.590266 6.880600 25 C 7.375069 5.594918 5.324699 5.230772 5.569310 26 C 3.216833 2.512154 1.526210 2.537788 3.003725 27 C 3.599200 3.567410 2.532838 3.628552 3.681571 28 C 4.232936 4.702110 3.806284 4.778627 4.685135 29 C 4.539851 5.063342 4.350666 5.133694 5.127539 30 C 4.236940 4.382235 3.848914 4.428026 4.661373 31 C 3.579907 3.106896 2.563001 3.125561 3.627369 32 H 3.131586 4.460543 5.201866 6.634150 7.614089 33 H 1.080536 2.856161 3.532769 4.812793 5.834203 34 H 4.356331 2.649728 1.924291 2.493656 3.083437 35 H 4.876383 2.750374 2.166081 1.092309 2.155028 36 H 8.146573 5.735062 5.871018 4.953990 5.683018 37 H 8.573077 6.486018 6.781263 6.302819 7.067120 38 H 10.031742 8.261832 8.511903 8.263860 8.883916 39 H 8.590756 7.243891 6.917782 7.066031 7.218201 40 H 6.841669 5.129194 4.621622 4.609167 4.790507 41 H 3.900883 3.806829 2.724535 3.870080 3.831664 42 H 5.363563 6.107858 5.433487 6.185477 6.095641 43 H 4.894492 5.064993 4.698110 5.102710 5.375007 44 H 2.737573 1.090568 2.189785 2.809765 4.228142 45 H 3.309886 1.090425 2.180667 2.759998 4.196937 46 H 6.014621 4.218052 2.779364 2.168746 1.091980 47 H 6.794735 4.715976 3.510979 2.172244 1.092457 48 H 5.799613 4.242812 2.824897 2.174034 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431657 0.000000 18 C 2.226622 1.365952 0.000000 19 C 7.735593 6.614112 5.702885 0.000000 20 C 3.596492 2.537487 1.474661 4.228309 0.000000 21 C 4.716762 3.035144 2.503438 3.720016 1.400012 22 C 5.972771 4.411822 3.775396 2.453819 2.420766 23 C 6.316823 5.202974 4.267185 1.435709 2.792601 24 C 5.538348 4.938734 3.764569 2.454253 2.420689 25 C 4.155693 3.756090 2.486649 3.720823 1.399584 26 C 3.866827 6.244050 5.750366 10.264021 6.752130 27 C 4.882420 7.242487 6.557802 10.505990 7.368173 28 C 6.138212 8.536123 7.911816 11.842460 8.749805 29 C 6.585783 8.991678 8.553069 12.886357 9.542150 30 C 5.874252 8.213745 7.956191 12.698649 9.081523 31 C 4.527851 6.848029 6.598875 11.455009 7.748518 32 H 6.804392 8.009749 7.104791 8.874604 7.180622 33 H 5.698977 7.614323 7.193146 11.228171 8.046277 34 H 2.460182 4.203266 3.183277 7.076186 3.778474 35 H 2.120220 4.267016 4.329116 9.791275 5.699148 36 H 3.490160 1.079749 2.208400 6.610961 2.939492 37 H 4.822282 2.754018 2.728734 4.585327 2.160712 38 H 6.859697 5.077900 4.648863 2.674721 3.403765 39 H 6.180057 5.875157 4.633335 2.675459 3.403760 40 H 3.778004 4.022013 2.685921 4.594471 2.150467 41 H 4.904236 7.145627 6.286893 9.749132 6.910437 42 H 7.651048 10.059473 9.630959 13.905323 10.614147 43 H 6.517606 8.771967 8.654911 13.589281 9.855186 44 H 3.359710 5.100667 4.954444 9.790825 6.061801 45 H 2.577728 3.931088 3.508423 8.031869 4.422945 46 H 2.771659 4.806708 4.204112 8.593603 5.105042 47 H 2.696586 4.498809 4.415300 9.467483 5.610335 48 H 3.439991 5.715648 5.413087 10.252562 6.539744 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407741 1.399475 0.000000 24 C 2.788398 2.425761 1.398951 0.000000 25 C 2.413793 2.788674 2.407914 1.386155 0.000000 26 C 8.007626 9.044941 9.002390 7.909482 6.706683 27 C 8.682367 9.585675 9.344211 8.138853 7.062648 28 C 10.065576 10.969140 10.705168 9.479822 8.427832 29 C 10.820166 11.823319 11.686363 10.516674 9.383360 30 C 10.294147 11.397607 11.423136 10.347611 9.125020 31 C 8.937350 10.065090 10.150515 9.125442 7.870644 32 H 7.936066 8.368065 8.093483 7.346561 6.860024 33 H 9.044513 10.001130 10.061280 9.174474 8.128262 34 H 5.096501 5.982441 5.822732 4.713686 3.532623 35 H 6.792924 8.061236 8.386508 7.535414 6.163069 36 H 2.942817 4.261780 5.271858 5.279962 4.279983 37 H 1.084500 2.133700 3.385921 3.872649 3.401323 38 H 2.147217 1.083898 2.156825 3.407371 3.872544 39 H 3.872377 3.407475 2.156299 1.083987 2.147809 40 H 3.395012 3.872251 3.391174 2.142829 1.083593 41 H 8.243490 9.031960 8.658523 7.400374 6.425846 42 H 11.898232 12.890297 12.725443 11.536166 10.424685 43 H 11.020585 12.176164 12.285188 11.256173 10.000937 44 H 6.998620 8.150887 8.471938 7.719679 6.495635 45 H 5.340700 6.428778 6.725727 6.025221 4.852047 46 H 6.463743 7.451026 7.321939 6.161915 4.930240 47 H 6.815713 7.973161 8.116357 7.143484 5.827111 48 H 7.844972 8.947504 8.940469 7.827152 6.544706 26 27 28 29 30 26 C 0.000000 27 C 1.393667 0.000000 28 C 2.405789 1.385377 0.000000 29 C 2.824878 2.428760 1.384964 0.000000 30 C 2.442821 2.785990 2.380981 1.390441 0.000000 31 C 1.394866 2.379069 2.720782 2.393998 1.384230 32 H 5.569136 5.505815 6.287840 7.055672 7.106039 33 H 3.040414 3.524839 3.899564 3.887637 3.442821 34 H 3.196887 3.608605 4.993112 5.876720 5.635110 35 H 2.757039 4.038439 4.997128 5.054228 4.098500 36 H 7.297735 8.317695 9.606236 10.031349 9.208922 37 H 8.304721 9.120102 10.488738 11.128774 10.478420 38 H 10.016045 10.601591 11.985861 12.809785 12.338296 39 H 8.137628 8.182769 9.470975 10.600756 10.573202 40 H 5.902480 6.143601 7.487189 8.491864 8.324681 41 H 2.145708 1.081605 2.146246 3.402930 3.867490 42 H 3.907831 3.404510 2.147270 1.083143 2.162504 43 H 3.409868 3.868919 3.377646 2.162520 1.083429 44 H 2.749232 3.989058 4.923856 4.982146 4.053488 45 H 3.461314 4.470136 5.690739 6.120851 5.429115 46 H 3.330898 3.676006 4.769403 5.476193 5.249361 47 H 4.011008 4.742512 5.667299 5.992275 5.429412 48 H 2.669470 3.205315 3.957111 4.273037 3.879255 31 32 33 34 35 31 C 0.000000 32 H 6.410656 0.000000 33 H 2.983143 4.162393 0.000000 34 H 4.435153 5.006152 4.921890 0.000000 35 H 2.822979 7.125560 4.723458 3.495350 0.000000 36 H 7.845643 8.823144 8.545172 5.243198 5.212246 37 H 9.099660 8.393176 9.217825 5.626344 6.804867 38 H 10.991241 9.113332 10.833860 7.002910 8.928103 39 H 9.427241 7.395463 9.452610 4.999845 8.073535 40 H 7.128187 6.509381 7.553927 2.758343 5.624461 41 H 3.366913 5.164379 4.103786 3.168096 4.520827 42 H 3.386865 7.815816 4.649918 6.929984 6.061710 43 H 2.135356 7.898609 3.964577 6.556719 4.571342 44 H 2.816801 5.160559 2.702949 3.630720 2.564899 45 H 4.111907 4.601369 3.799825 2.536269 3.067942 46 H 4.259593 7.383853 6.169139 2.654627 3.061235 47 H 4.436204 8.583400 6.758040 3.896941 2.514746 48 H 3.080178 7.836616 5.636926 3.749528 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.337733 0.000000 38 H 4.727539 2.458305 0.000000 39 H 6.290302 4.956590 4.301999 0.000000 40 H 4.745795 4.297242 4.956128 2.472887 0.000000 41 H 8.221422 8.792829 10.070226 7.341765 5.461978 42 H 11.095232 12.211840 13.881233 11.579593 9.513515 43 H 9.718015 11.121010 13.084971 11.534277 9.242306 44 H 5.991509 7.001046 8.947096 8.244508 6.077592 45 H 4.837205 5.444857 7.240712 6.600378 4.561451 46 H 5.817453 6.900926 8.478249 6.383427 4.042481 47 H 5.390479 7.006175 8.907413 7.554836 5.156065 48 H 6.713161 8.125872 9.938110 8.088991 5.702377 41 42 43 44 45 41 H 0.000000 42 H 4.287695 0.000000 43 H 4.950499 2.519309 0.000000 44 H 4.471894 5.978977 4.533080 0.000000 45 H 4.539690 7.175954 6.084735 1.772625 0.000000 46 H 3.514735 6.436344 6.084491 4.761164 4.408624 47 H 4.910307 6.912105 6.010850 4.910184 4.851253 48 H 3.562574 5.174477 4.578172 4.424974 4.755233 46 47 48 46 H 0.000000 47 H 1.776182 0.000000 48 H 1.774274 1.771466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321372 0.0729683 0.0655160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729702074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4305161335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.004665 0.000086 0.001221 Rot= 1.000000 0.000023 -0.000043 0.000109 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= 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 3.23D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2209 1158. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99542971 A.U. after 8 cycles NFock= 8 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 0.000004094 0.000022954 0.000063233 2 9 0.000056240 -0.000048217 -0.000043227 3 9 0.000127798 -0.000043266 -0.000053756 4 8 0.000175903 -0.000005028 0.000091794 5 7 0.000351219 0.000194913 -0.000025371 6 7 -0.000025453 -0.000158005 0.000092029 7 7 0.000123290 0.000150687 -0.000116028 8 7 0.000202744 0.000033034 -0.000036194 9 7 0.000289544 -0.000194852 -0.000148859 10 6 -0.000221865 -0.000031010 -0.000015782 11 6 -0.000047190 -0.000051470 -0.000024518 12 6 -0.000168662 0.000008394 0.000063327 13 6 -0.000028643 0.000028735 -0.000042508 14 6 -0.000172372 -0.000039252 -0.000048297 15 6 0.000025419 -0.000002595 -0.000035107 16 6 -0.000095592 0.000048382 0.000026055 17 6 -0.000014870 -0.000002291 -0.000033255 18 6 -0.000048650 0.000033712 -0.000046191 19 6 -0.000550893 0.000359874 0.000371541 20 6 -0.000038318 0.000008211 -0.000025905 21 6 -0.000050106 0.000043882 0.000109374 22 6 -0.000036018 -0.000010741 0.000222023 23 6 0.000225282 -0.000137582 -0.000334053 24 6 0.000080585 -0.000034055 -0.000085269 25 6 0.000100495 -0.000025698 -0.000071622 26 6 -0.000027766 0.000054940 0.000042604 27 6 -0.000006813 0.000021704 -0.000017714 28 6 -0.000088384 0.000023868 0.000066366 29 6 -0.000056013 0.000015736 0.000028892 30 6 -0.000019802 0.000027409 -0.000034288 31 6 -0.000029070 -0.000033422 0.000000394 32 1 -0.000016900 -0.000017735 -0.000003157 33 1 0.000002092 0.000008165 0.000046887 34 1 -0.000047246 -0.000108161 0.000030789 35 1 0.000005488 -0.000070192 0.000033779 36 1 -0.000022724 0.000003936 -0.000003555 37 1 0.000033925 -0.000038730 0.000018123 38 1 -0.000043579 0.000014052 -0.000012524 39 1 -0.000013243 0.000000895 -0.000047126 40 1 0.000017550 -0.000016879 0.000013249 41 1 0.000008568 -0.000030150 -0.000024434 42 1 -0.000017588 0.000012309 -0.000011727 43 1 0.000024617 -0.000000133 -0.000011088 44 1 0.000069457 -0.000051284 0.000084175 45 1 -0.000035274 0.000009074 -0.000048483 46 1 -0.000009080 -0.000033099 -0.000000715 47 1 0.000026918 0.000047876 -0.000002290 48 1 -0.000019109 0.000011102 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550893 RMS 0.000105164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714127 RMS 0.000068063 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= 1.03D-06 DEPred=-4.55D-06 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.89D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00294 0.00446 0.00703 0.00875 Eigenvalues --- 0.01089 0.01108 0.01232 0.01554 0.01611 Eigenvalues --- 0.01691 0.01738 0.01797 0.01948 0.02097 Eigenvalues --- 0.02107 0.02157 0.02163 0.02187 0.02191 Eigenvalues --- 0.02198 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02238 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02353 0.02415 0.02459 0.02524 Eigenvalues --- 0.02600 0.03000 0.04349 0.04507 0.05056 Eigenvalues --- 0.05398 0.05428 0.05569 0.05613 0.05881 Eigenvalues --- 0.06826 0.07555 0.08226 0.09458 0.12510 Eigenvalues --- 0.15302 0.15908 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16022 0.16069 0.16389 0.17890 Eigenvalues --- 0.18591 0.19325 0.20806 0.21851 0.22092 Eigenvalues --- 0.22292 0.22772 0.23216 0.23432 0.23633 Eigenvalues --- 0.23929 0.24155 0.24515 0.24869 0.24995 Eigenvalues --- 0.24998 0.25042 0.25153 0.25768 0.26119 Eigenvalues --- 0.26826 0.27949 0.28939 0.29390 0.30318 Eigenvalues --- 0.30796 0.32498 0.33103 0.34454 0.34513 Eigenvalues --- 0.34627 0.34648 0.34840 0.34989 0.35218 Eigenvalues --- 0.35379 0.35484 0.35506 0.35558 0.35568 Eigenvalues --- 0.35613 0.35808 0.35897 0.36042 0.36183 Eigenvalues --- 0.37408 0.39397 0.40237 0.41954 0.42595 Eigenvalues --- 0.42985 0.43449 0.43603 0.45852 0.46736 Eigenvalues --- 0.46809 0.46862 0.47031 0.47145 0.47538 Eigenvalues --- 0.47893 0.48210 0.48559 0.50270 0.52182 Eigenvalues --- 0.52202 0.53630 0.54025 0.55816 0.59656 Eigenvalues --- 0.63660 0.64600 1.28281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.97400537D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36011 0.44190 0.17355 0.01613 0.00831 Iteration 1 RMS(Cart)= 0.00236441 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27629 0.00000 -0.00006 -0.00007 -0.00013 3.27616 R2 3.24714 -0.00006 -0.00016 0.00005 -0.00010 3.24703 R3 2.56066 -0.00008 -0.00025 0.00014 -0.00012 2.56054 R4 2.54013 0.00014 0.00050 -0.00026 0.00024 2.54037 R5 2.65270 0.00019 0.00067 -0.00042 0.00025 2.65296 R6 1.84020 0.00008 0.00024 -0.00005 0.00018 1.84039 R7 2.55555 -0.00010 -0.00005 -0.00001 -0.00006 2.55549 R8 2.54084 0.00000 -0.00022 0.00014 -0.00009 2.54075 R9 2.73431 0.00019 0.00047 -0.00012 0.00035 2.73466 R10 2.49444 -0.00002 -0.00004 0.00005 0.00001 2.49446 R11 2.56881 0.00009 0.00012 -0.00006 0.00006 2.56886 R12 2.49636 0.00001 0.00020 -0.00007 0.00013 2.49649 R13 2.46163 0.00007 0.00005 0.00006 0.00012 2.46174 R14 2.60706 0.00001 0.00005 -0.00002 0.00003 2.60709 R15 2.19149 0.00018 0.00009 -0.00002 0.00007 2.19156 R16 2.04239 -0.00002 -0.00003 0.00002 -0.00001 2.04239 R17 2.04192 -0.00003 -0.00005 0.00000 -0.00005 2.04187 R18 2.93562 0.00008 -0.00002 0.00017 0.00016 2.93577 R19 2.06087 -0.00010 -0.00014 0.00001 -0.00013 2.06075 R20 2.06060 -0.00005 -0.00008 0.00000 -0.00008 2.06052 R21 2.95484 0.00006 0.00001 0.00013 0.00014 2.95499 R22 2.88412 0.00005 -0.00016 0.00019 0.00004 2.88416 R23 2.90173 0.00001 0.00002 0.00001 0.00003 2.90175 R24 2.84680 -0.00005 -0.00007 0.00010 0.00003 2.84682 R25 2.06417 -0.00005 -0.00006 -0.00005 -0.00011 2.06406 R26 2.06354 0.00001 0.00002 0.00001 0.00003 2.06357 R27 2.06445 -0.00005 -0.00001 -0.00007 -0.00007 2.06437 R28 2.06411 0.00000 -0.00005 0.00007 0.00002 2.06413 R29 2.58128 0.00003 0.00001 0.00000 0.00001 2.58129 R30 2.04043 0.00001 0.00000 0.00002 0.00002 2.04045 R31 2.78670 0.00003 0.00007 -0.00004 0.00003 2.78673 R32 2.71310 -0.00011 -0.00007 -0.00006 -0.00014 2.71296 R33 2.64564 0.00014 0.00007 0.00009 0.00016 2.64580 R34 2.64483 0.00014 0.00005 0.00012 0.00017 2.64500 R35 2.61841 -0.00003 0.00011 -0.00014 -0.00003 2.61838 R36 2.04941 -0.00004 -0.00006 0.00001 -0.00005 2.04935 R37 2.64462 0.00011 -0.00002 0.00016 0.00014 2.64477 R38 2.04827 0.00000 -0.00005 0.00004 -0.00001 2.04826 R39 2.64363 0.00011 0.00006 0.00005 0.00011 2.64375 R40 2.61945 -0.00003 0.00009 -0.00012 -0.00003 2.61942 R41 2.04844 0.00001 -0.00005 0.00006 0.00001 2.04845 R42 2.04769 -0.00001 -0.00002 0.00001 -0.00001 2.04768 R43 2.63365 0.00003 0.00006 -0.00003 0.00002 2.63367 R44 2.63591 0.00000 -0.00002 0.00003 0.00001 2.63593 R45 2.61798 0.00000 -0.00013 0.00012 -0.00001 2.61798 R46 2.04394 0.00001 0.00002 0.00000 0.00002 2.04396 R47 2.61720 0.00004 -0.00002 0.00004 0.00002 2.61722 R48 2.62755 -0.00005 -0.00002 -0.00001 -0.00003 2.62752 R49 2.04684 0.00001 0.00000 0.00001 0.00001 2.04686 R50 2.61582 0.00002 0.00008 -0.00006 0.00002 2.61584 R51 2.04738 -0.00001 -0.00003 0.00001 -0.00002 2.04736 A1 1.56316 -0.00003 -0.00012 0.00015 0.00003 1.56319 A2 1.86169 0.00001 0.00012 -0.00044 -0.00031 1.86138 A3 1.91246 0.00012 0.00040 -0.00023 0.00017 1.91263 A4 2.11203 -0.00012 -0.00030 0.00032 0.00002 2.11205 A5 2.25672 -0.00001 -0.00014 -0.00001 -0.00016 2.25656 A6 1.78850 -0.00015 -0.00060 0.00039 -0.00021 1.78829 A7 1.78604 -0.00015 -0.00055 0.00034 -0.00021 1.78583 A8 1.95816 -0.00010 -0.00012 -0.00001 -0.00013 1.95802 A9 2.00881 0.00017 0.00067 -0.00044 0.00023 2.00904 A10 2.12295 -0.00010 -0.00034 0.00017 -0.00017 2.12278 A11 2.15140 -0.00007 -0.00033 0.00027 -0.00006 2.15134 A12 1.92895 0.00001 0.00008 -0.00007 0.00001 1.92897 A13 2.14447 -0.00001 0.00004 -0.00004 0.00000 2.14447 A14 2.20974 0.00001 -0.00013 0.00011 -0.00002 2.20973 A15 1.95454 -0.00003 0.00005 0.00004 0.00010 1.95464 A16 1.90172 0.00000 -0.00036 0.00033 -0.00002 1.90170 A17 1.85918 0.00003 -0.00002 0.00009 0.00007 1.85926 A18 1.93047 0.00006 0.00052 -0.00020 0.00032 1.93079 A19 1.91808 -0.00003 -0.00020 -0.00006 -0.00026 1.91782 A20 1.89775 -0.00003 -0.00003 -0.00020 -0.00023 1.89752 A21 1.91432 -0.00004 -0.00044 0.00022 -0.00022 1.91410 A22 1.92943 -0.00001 0.00022 -0.00026 -0.00004 1.92939 A23 1.86898 0.00004 0.00012 -0.00002 0.00011 1.86908 A24 1.91525 0.00001 -0.00020 0.00022 0.00002 1.91527 A25 1.90790 0.00004 0.00024 -0.00004 0.00021 1.90810 A26 1.92738 -0.00003 0.00006 -0.00013 -0.00007 1.92731 A27 1.94379 0.00002 0.00042 -0.00043 -0.00001 1.94379 A28 1.92741 -0.00018 -0.00007 -0.00024 -0.00030 1.92711 A29 1.88441 0.00008 -0.00004 0.00031 0.00027 1.88468 A30 1.91432 0.00013 -0.00008 0.00031 0.00023 1.91455 A31 1.90273 -0.00006 -0.00007 -0.00006 -0.00013 1.90260 A32 1.89000 0.00000 -0.00018 0.00012 -0.00005 1.88995 A33 1.92184 0.00005 0.00048 -0.00029 0.00019 1.92202 A34 1.92617 -0.00004 -0.00028 0.00011 -0.00018 1.92599 A35 1.92883 -0.00001 -0.00006 0.00005 0.00000 1.92882 A36 1.89894 -0.00001 -0.00012 0.00008 -0.00004 1.89890 A37 1.89617 0.00000 0.00017 -0.00006 0.00010 1.89627 A38 1.89116 0.00001 -0.00019 0.00012 -0.00007 1.89109 A39 1.98453 0.00007 0.00016 -0.00010 0.00006 1.98459 A40 2.14527 0.00005 -0.00032 0.00059 0.00027 2.14554 A41 2.15329 -0.00012 0.00014 -0.00047 -0.00032 2.15297 A42 1.92592 0.00002 0.00018 -0.00020 -0.00002 1.92590 A43 2.11035 -0.00003 -0.00018 0.00006 -0.00012 2.11024 A44 2.24668 0.00001 -0.00001 0.00016 0.00015 2.24684 A45 1.99290 0.00004 -0.00009 0.00014 0.00005 1.99295 A46 2.08176 -0.00002 0.00011 -0.00014 -0.00003 2.08173 A47 2.20848 -0.00002 -0.00001 -0.00001 -0.00002 2.20846 A48 2.11352 -0.00002 -0.00007 0.00001 -0.00006 2.11346 A49 2.09050 -0.00002 0.00005 -0.00010 -0.00004 2.09045 A50 2.07917 0.00004 0.00002 0.00009 0.00010 2.07927 A51 2.10644 -0.00001 0.00000 -0.00005 -0.00005 2.10639 A52 2.09980 0.00004 0.00007 0.00009 0.00016 2.09996 A53 2.07679 -0.00003 -0.00007 -0.00004 -0.00011 2.07668 A54 2.08835 -0.00007 -0.00012 -0.00002 -0.00015 2.08821 A55 2.09977 -0.00001 -0.00011 -0.00001 -0.00013 2.09964 A56 2.09502 0.00008 0.00024 0.00004 0.00028 2.09529 A57 2.09216 -0.00020 -0.00017 -0.00006 -0.00023 2.09193 A58 2.09340 0.00008 -0.00007 0.00002 -0.00005 2.09335 A59 2.09762 0.00012 0.00023 0.00005 0.00028 2.09790 A60 2.08857 -0.00006 -0.00019 0.00000 -0.00019 2.08838 A61 2.09481 0.00008 0.00025 0.00002 0.00027 2.09508 A62 2.09980 -0.00002 -0.00006 -0.00002 -0.00008 2.09973 A63 2.10617 -0.00001 0.00007 -0.00006 0.00000 2.10617 A64 2.08487 0.00003 0.00009 0.00007 0.00015 2.08502 A65 2.09212 -0.00002 -0.00015 0.00000 -0.00015 2.09197 A66 2.09891 0.00003 0.00000 0.00005 0.00005 2.09896 A67 2.13979 0.00001 0.00006 -0.00003 0.00004 2.13983 A68 2.04403 -0.00004 -0.00005 -0.00002 -0.00007 2.04396 A69 2.09305 0.00001 -0.00003 0.00003 0.00000 2.09305 A70 2.08847 0.00002 0.00023 -0.00014 0.00008 2.08855 A71 2.10166 -0.00003 -0.00019 0.00011 -0.00008 2.10158 A72 2.06944 -0.00003 -0.00020 0.00009 -0.00011 2.06933 A73 2.07583 0.00003 0.00004 0.00002 0.00006 2.07588 A74 2.13792 0.00000 0.00016 -0.00011 0.00005 2.13797 A75 2.06228 0.00000 -0.00012 0.00008 -0.00004 2.06225 A76 2.10185 0.00002 0.00027 -0.00014 0.00013 2.10198 A77 2.11905 -0.00002 -0.00015 0.00006 -0.00009 2.11896 A78 2.08158 -0.00001 0.00002 -0.00004 -0.00002 2.08156 A79 2.11868 -0.00002 -0.00017 0.00008 -0.00008 2.11859 A80 2.08293 0.00003 0.00014 -0.00004 0.00010 2.08303 A81 2.08408 -0.00003 -0.00004 -0.00003 -0.00007 2.08400 A82 2.05155 -0.00001 0.00002 -0.00002 0.00000 2.05155 A83 2.14751 0.00004 0.00002 0.00005 0.00007 2.14758 A84 3.13295 0.00071 0.00722 0.00202 0.00925 3.14220 A85 3.14079 0.00010 0.00170 -0.00114 0.00056 3.14135 D1 0.00055 -0.00003 0.00030 -0.00172 -0.00143 -0.00088 D2 3.12756 0.00000 -0.00079 0.00027 -0.00052 3.12704 D3 0.00782 0.00002 -0.00040 0.00179 0.00139 0.00921 D4 -3.11284 0.00001 -0.00045 0.00094 0.00049 -3.11235 D5 1.25164 0.00003 0.00156 0.00143 0.00299 1.25464 D6 -0.86260 0.00006 0.00196 0.00118 0.00314 -0.85946 D7 -2.96302 0.00007 0.00168 0.00150 0.00318 -2.95984 D8 0.00526 0.00001 0.00018 0.00003 0.00021 0.00546 D9 3.08530 0.00002 -0.00056 0.00123 0.00068 3.08598 D10 -0.00650 -0.00001 -0.00016 0.00005 -0.00011 -0.00660 D11 3.14125 0.00002 0.00075 -0.00033 0.00042 -3.14152 D12 -3.07991 -0.00001 0.00066 -0.00130 -0.00064 -3.08055 D13 0.06783 0.00002 0.00157 -0.00168 -0.00011 0.06772 D14 -1.58958 0.00004 0.00040 0.00111 0.00151 -1.58807 D15 2.55230 -0.00001 -0.00005 0.00111 0.00105 2.55335 D16 0.50786 0.00001 0.00017 0.00112 0.00129 0.50915 D17 1.47706 0.00005 -0.00048 0.00258 0.00210 1.47915 D18 -0.66426 -0.00001 -0.00093 0.00257 0.00164 -0.66262 D19 -2.70870 0.00001 -0.00071 0.00259 0.00188 -2.70682 D20 -0.00251 -0.00001 -0.00015 -0.00010 -0.00025 -0.00276 D21 3.13183 0.00000 0.00007 -0.00002 0.00005 3.13188 D22 -0.00120 0.00001 0.00006 0.00013 0.00019 -0.00101 D23 -3.13541 -0.00001 -0.00016 0.00005 -0.00011 -3.13552 D24 0.00456 0.00000 0.00006 -0.00010 -0.00004 0.00452 D25 3.13972 -0.00003 -0.00089 0.00030 -0.00059 3.13912 D26 -0.00878 0.00003 -0.00011 0.00115 0.00104 -0.00773 D27 -3.13571 0.00000 0.00099 -0.00086 0.00013 -3.13559 D28 0.01521 -0.00001 -0.00022 0.00029 0.00007 0.01528 D29 -3.13658 -0.00001 0.00004 -0.00026 -0.00022 -3.13680 D30 0.94610 0.00002 0.00068 -0.00124 -0.00055 0.94554 D31 3.06886 -0.00002 0.00054 -0.00127 -0.00073 3.06813 D32 -1.09818 -0.00002 0.00065 -0.00132 -0.00067 -1.09885 D33 3.07100 0.00004 0.00063 -0.00092 -0.00029 3.07071 D34 -1.08942 0.00000 0.00049 -0.00096 -0.00047 -1.08989 D35 1.02672 0.00000 0.00060 -0.00101 -0.00041 1.02631 D36 -1.11663 0.00002 0.00080 -0.00134 -0.00053 -1.11717 D37 1.00613 -0.00002 0.00066 -0.00137 -0.00071 1.00542 D38 3.12228 -0.00002 0.00077 -0.00142 -0.00065 3.12162 D39 -1.03976 -0.00005 -0.00137 0.00059 -0.00078 -1.04053 D40 1.09169 0.00001 -0.00122 0.00052 -0.00070 1.09099 D41 -3.12814 -0.00004 -0.00150 0.00072 -0.00078 -3.12892 D42 3.12974 0.00001 -0.00083 0.00034 -0.00049 3.12925 D43 -1.02200 0.00007 -0.00068 0.00027 -0.00041 -1.02240 D44 1.04135 0.00002 -0.00096 0.00048 -0.00049 1.04087 D45 1.02536 -0.00003 -0.00104 0.00033 -0.00071 1.02465 D46 -3.12637 0.00003 -0.00090 0.00026 -0.00063 -3.12701 D47 -1.06302 -0.00001 -0.00118 0.00046 -0.00071 -1.06374 D48 -0.02891 -0.00001 -0.00077 -0.00031 -0.00109 -0.03000 D49 -3.13745 -0.00003 -0.00096 -0.00074 -0.00170 -3.13915 D50 2.04378 -0.00002 -0.00110 -0.00008 -0.00118 2.04260 D51 -1.06476 -0.00004 -0.00129 -0.00051 -0.00180 -1.06655 D52 -2.13064 -0.00001 -0.00114 0.00008 -0.00107 -2.13170 D53 1.04402 -0.00003 -0.00134 -0.00035 -0.00168 1.04233 D54 1.00480 -0.00005 0.00086 -0.00036 0.00050 1.00530 D55 3.10151 -0.00005 0.00083 -0.00038 0.00046 3.10196 D56 -1.09017 -0.00008 0.00038 -0.00012 0.00025 -1.08991 D57 -1.13420 0.00007 0.00071 0.00002 0.00073 -1.13347 D58 0.96251 0.00007 0.00069 0.00000 0.00069 0.96319 D59 3.05402 0.00004 0.00023 0.00025 0.00048 3.05450 D60 3.08228 0.00002 0.00102 -0.00028 0.00074 3.08302 D61 -1.10419 0.00002 0.00099 -0.00030 0.00070 -1.10350 D62 0.98732 0.00000 0.00053 -0.00004 0.00049 0.98781 D63 2.37165 0.00000 0.00368 -0.00375 -0.00007 2.37157 D64 -0.78593 0.00003 0.00249 -0.00156 0.00093 -0.78501 D65 -1.76284 0.00000 0.00412 -0.00425 -0.00013 -1.76297 D66 1.36276 0.00002 0.00293 -0.00206 0.00087 1.36363 D67 0.31173 0.00000 0.00388 -0.00407 -0.00019 0.31154 D68 -2.84586 0.00003 0.00269 -0.00188 0.00081 -2.84505 D69 -0.01449 -0.00001 0.00043 -0.00157 -0.00113 -0.01562 D70 3.13818 -0.00002 0.00016 -0.00098 -0.00082 3.13736 D71 3.10408 0.00000 0.00049 -0.00063 -0.00015 3.10393 D72 -0.02644 0.00000 0.00021 -0.00004 0.00017 -0.02627 D73 2.83007 0.00001 -0.00064 0.00135 0.00071 2.83078 D74 -0.30963 0.00001 -0.00058 0.00136 0.00077 -0.30886 D75 -0.32310 0.00001 -0.00035 0.00073 0.00038 -0.32272 D76 2.82038 0.00001 -0.00030 0.00074 0.00045 2.82083 D77 3.13182 0.00000 0.00020 -0.00008 0.00012 3.13194 D78 -0.02903 0.00001 0.00041 -0.00006 0.00035 -0.02869 D79 -0.01165 0.00000 0.00015 -0.00010 0.00005 -0.01159 D80 3.11068 0.00001 0.00035 -0.00007 0.00028 3.11096 D81 -3.13544 0.00000 -0.00018 0.00004 -0.00014 -3.13558 D82 0.00005 0.00000 -0.00029 0.00009 -0.00020 -0.00015 D83 0.00800 0.00000 -0.00013 0.00005 -0.00008 0.00793 D84 -3.13969 0.00000 -0.00023 0.00010 -0.00014 -3.13983 D85 0.00724 0.00000 0.00000 0.00004 0.00004 0.00728 D86 3.13899 0.00000 -0.00001 0.00011 0.00010 3.13908 D87 -3.11534 -0.00001 -0.00021 0.00002 -0.00019 -3.11553 D88 0.01641 -0.00001 -0.00021 0.00008 -0.00013 0.01627 D89 3.13860 -0.00001 -0.00029 0.00019 -0.00010 3.13850 D90 0.00090 -0.00001 -0.00017 0.00006 -0.00011 0.00079 D91 0.00683 -0.00001 -0.00028 0.00012 -0.00016 0.00667 D92 -3.13088 -0.00001 -0.00016 -0.00001 -0.00016 -3.13104 D93 3.14100 0.00001 0.00031 -0.00023 0.00008 3.14108 D94 0.00233 0.00001 0.00032 -0.00018 0.00013 0.00246 D95 -0.00448 0.00000 0.00019 -0.00010 0.00008 -0.00440 D96 3.14003 0.00000 0.00019 -0.00005 0.00014 3.14017 D97 -0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00002 D98 -3.13550 0.00000 0.00007 0.00000 0.00007 -3.13543 D99 3.13863 0.00000 -0.00004 0.00000 -0.00004 3.13859 D100 0.00317 0.00000 0.00006 -0.00005 0.00001 0.00318 D101 -3.10913 0.00000 -0.00001 -0.00018 -0.00019 -3.10931 D102 0.02635 0.00000 0.00035 -0.00032 0.00002 0.02638 D103 0.00117 0.00002 0.00018 0.00023 0.00040 0.00158 D104 3.13665 0.00002 0.00053 0.00008 0.00061 3.13727 D105 -0.02300 -0.00001 -0.00029 0.00067 0.00038 -0.02262 D106 3.10793 0.00000 0.00019 0.00002 0.00021 3.10814 D107 -3.13252 -0.00003 -0.00047 0.00025 -0.00022 -3.13274 D108 -0.00158 -0.00002 0.00000 -0.00040 -0.00040 -0.00198 D109 3.13962 -0.00001 -0.00009 -0.00008 -0.00018 3.13945 D110 0.00007 -0.00001 -0.00027 0.00010 -0.00018 -0.00011 D111 0.00419 -0.00001 -0.00045 0.00006 -0.00039 0.00380 D112 -3.13536 -0.00001 -0.00063 0.00025 -0.00039 -3.13575 D113 -3.14053 0.00000 0.00000 -0.00008 -0.00008 -3.14061 D114 0.00029 0.00000 0.00000 0.00005 0.00005 0.00034 D115 -0.00098 0.00000 0.00018 -0.00027 -0.00008 -0.00106 D116 3.13983 0.00000 0.00018 -0.00013 0.00005 3.13988 D117 0.00060 0.00000 0.00000 0.00010 0.00010 0.00070 D118 3.14121 0.00001 -0.00001 0.00008 0.00007 3.14128 D119 -3.14021 0.00000 0.00000 -0.00004 -0.00004 -3.14025 D120 0.00041 0.00000 -0.00001 -0.00006 -0.00007 0.00034 D121 3.13182 0.00002 0.00038 -0.00040 -0.00003 3.13179 D122 0.00070 0.00001 -0.00009 0.00024 0.00015 0.00084 D123 -0.00882 0.00001 0.00039 -0.00038 0.00000 -0.00881 D124 -3.13994 0.00000 -0.00008 0.00026 0.00018 -3.13976 Item Value Threshold Converged? Maximum Force 0.000714 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.017617 0.000006 NO RMS Displacement 0.002365 0.000004 NO Predicted change in Energy=-4.470202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993794 7.923107 6.673932 2 9 0 -2.011923 10.811473 2.835756 3 9 0 2.405879 9.474966 -0.004948 4 8 0 1.072144 8.394183 4.465524 5 7 0 1.119110 11.164843 5.088029 6 7 0 2.146251 10.900566 5.927002 7 7 0 2.711999 12.536589 4.472138 8 7 0 -0.510684 7.359675 6.485473 9 7 0 3.791462 4.288818 11.980707 10 6 0 3.072599 11.747753 5.518863 11 6 0 1.476947 12.135461 4.229222 12 6 0 -0.105492 10.395789 5.143287 13 6 0 -0.065684 9.169229 4.190678 14 6 0 -1.365518 8.318716 4.370271 15 6 0 -1.373240 7.103534 3.431569 16 6 0 -1.498901 7.857974 5.798343 17 6 0 -2.209937 7.231768 8.037760 18 6 0 -0.890645 7.007273 7.764056 19 6 0 2.999101 4.750108 11.270541 20 6 0 0.110523 6.431339 8.680916 21 6 0 -0.108062 6.401066 10.063514 22 6 0 0.833346 5.847597 10.916317 23 6 0 2.018864 5.321218 10.390756 24 6 0 2.253068 5.354296 9.011886 25 6 0 1.302329 5.906550 8.167798 26 6 0 0.059055 9.653453 2.748685 27 6 0 1.184300 9.328231 1.993441 28 6 0 1.308094 9.803411 0.698011 29 6 0 0.346421 10.603640 0.103900 30 6 0 -0.781876 10.934348 0.846099 31 6 0 -0.904041 10.458321 2.140162 32 1 0 4.040338 11.802936 5.996911 33 1 0 0.815413 12.513991 3.463329 34 1 0 0.910066 7.953366 5.318679 35 1 0 -2.220729 8.955912 4.134452 36 1 0 -2.758535 7.015792 8.942343 37 1 0 -1.011837 6.827867 10.484357 38 1 0 0.658717 5.829561 11.985898 39 1 0 3.172782 4.947042 8.607772 40 1 0 1.477753 5.928719 7.098736 41 1 0 1.958942 8.709665 2.426104 42 1 0 0.478197 10.958032 -0.911115 43 1 0 -1.566313 11.557175 0.433135 44 1 0 -0.944394 11.047166 4.896012 45 1 0 -0.214979 10.060594 6.175075 46 1 0 -0.492201 6.484040 3.611701 47 1 0 -2.268219 6.499889 3.598903 48 1 0 -1.366060 7.425964 2.387978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902890 0.000000 3 F 8.727667 5.419670 0.000000 4 O 4.650896 4.243926 4.788743 0.000000 5 N 5.471738 3.873110 5.518140 2.840119 0.000000 6 N 5.986921 5.182100 6.106371 3.093797 1.352308 7 N 7.660822 5.288593 5.432453 4.455188 2.190504 8 N 2.553195 5.243002 7.423366 2.766902 4.369025 9 N 9.349310 12.643355 13.132855 8.984803 10.096048 10 C 7.263830 5.824779 6.010205 4.044475 2.083631 11 C 6.611207 3.983329 5.086191 3.770526 1.344506 12 C 4.098697 3.021915 5.801657 2.419218 1.447118 13 C 4.036484 2.884550 4.879075 1.403884 2.488263 14 C 2.848621 2.997735 5.890916 2.440690 3.845647 15 C 3.716291 3.809425 5.631614 2.952074 5.044789 16 C 1.733668 4.214650 7.179148 2.945200 4.277138 17 C 1.718256 6.317780 9.540589 4.988400 5.937385 18 C 2.539756 6.325927 8.792838 4.081223 5.337193 19 C 8.192162 11.532394 12.239806 7.956174 9.105308 20 C 3.986244 7.606330 9.485598 4.748369 6.027615 21 C 4.704606 8.678529 10.823247 6.058291 6.996782 22 C 6.078863 9.901065 11.614848 6.939370 7.894536 23 C 6.761016 10.171930 11.201521 6.741496 7.942066 24 C 6.292406 9.279845 9.914967 5.595079 7.102462 25 C 4.975420 7.967007 8.985832 4.466333 6.096571 26 C 5.265126 2.374351 3.622421 2.357890 2.980025 27 C 6.429451 3.622891 2.346773 2.645037 3.599149 28 C 7.599568 4.075372 1.344306 4.029361 4.600161 29 C 7.842680 3.614971 2.350983 4.942888 5.074795 30 C 6.922701 2.342402 3.607750 4.794795 4.654121 31 C 5.599058 1.354980 4.064979 3.684194 3.644480 32 H 8.061665 6.899694 6.641778 4.772308 3.125188 33 H 6.774529 3.359501 4.877930 4.247720 2.133561 34 H 4.132524 4.782437 5.735305 0.973890 3.226527 35 H 2.848381 2.274493 6.229732 3.356809 4.116213 36 H 2.454435 7.228764 10.619450 6.051113 6.863416 37 H 4.432497 8.681612 11.345194 6.559167 7.243662 38 H 6.777960 10.755318 12.653930 7.956396 8.732571 39 H 7.115009 9.725682 9.760593 5.783915 7.434191 40 H 4.914547 7.361531 7.993724 3.629992 5.620370 41 H 6.572086 4.511450 2.587557 2.246146 3.717400 42 H 8.876848 4.501246 2.595493 5.986179 6.036826 43 H 7.361501 2.554843 4.506198 5.764212 5.388271 44 H 4.137726 2.332344 6.141299 3.360070 2.075758 45 H 3.541118 3.865731 6.738289 2.712228 2.044708 46 H 4.207867 4.651701 5.515855 2.612439 5.165829 47 H 3.465229 4.386096 6.609541 3.936675 5.954267 48 H 4.611515 3.475531 4.914471 3.346413 5.238851 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.461962 6.421810 0.000000 9 N 9.114234 11.205783 7.624711 0.000000 10 C 1.320009 1.359385 5.747128 9.894842 0.000000 11 C 2.203496 1.321085 5.643534 11.269974 2.087965 12 C 2.437080 3.601628 3.344194 9.961508 3.474065 13 C 3.302273 4.374227 2.956112 9.968979 4.273369 14 C 4.628378 5.867451 2.474789 10.037592 5.724897 15 C 5.747299 6.876776 3.183700 10.377116 6.759515 16 C 4.749848 6.432725 1.302698 8.885293 6.008919 17 C 6.073858 8.067233 2.305084 7.760450 7.392168 18 C 5.268324 7.374898 1.379613 6.862380 6.574218 19 C 8.192001 10.340696 6.482693 1.159724 9.058380 20 C 5.630472 7.858472 2.463266 5.387793 6.858333 21 C 6.514457 8.767033 3.726045 4.831511 7.704383 22 C 7.221459 9.476255 4.870850 3.509012 8.304132 23 C 7.146359 9.357994 5.079877 2.595361 8.133022 24 C 6.347364 8.509129 4.247662 3.509387 7.331380 25 C 5.538372 7.720265 2.868589 4.832300 6.653598 26 C 4.001672 4.280290 4.421494 11.311074 4.597981 27 C 4.344018 4.332594 5.189079 11.486447 4.674223 28 C 5.408198 4.866749 6.540224 12.801448 5.489495 29 C 6.102137 5.330456 7.209884 13.885382 6.169511 30 C 5.864353 5.284174 6.682392 13.749835 6.111736 31 C 4.882624 4.778395 5.351455 12.527842 5.375120 32 H 2.099220 2.151201 6.379111 9.608835 1.080785 33 H 3.231711 2.148312 6.120365 12.208852 3.147575 34 H 3.253336 4.996952 1.931945 8.131050 4.371955 35 H 5.105431 6.104678 3.316554 10.931236 6.142498 36 H 6.945550 8.965973 3.347730 7.718192 8.253108 37 H 6.879671 9.088633 4.065100 5.635381 8.095927 38 H 8.039780 10.278949 5.827814 3.491133 9.092545 39 H 6.609443 8.655461 4.888033 3.491807 7.470011 40 H 5.151612 7.217086 2.525393 5.645897 6.237042 41 H 4.134177 4.404396 4.939636 10.686087 4.476089 42 H 7.038860 6.038305 8.284659 14.888089 6.978481 43 H 6.663096 5.964625 7.440709 14.658826 6.886251 44 H 3.261368 3.970802 4.038821 10.876419 4.124924 45 H 2.518433 4.194968 2.734730 9.114292 3.753038 46 H 5.641609 6.902218 3.004272 9.654482 6.637149 47 H 6.653837 7.874444 3.487184 10.576540 7.729855 48 H 6.077324 6.862418 4.186350 11.334115 6.941325 11 12 13 14 15 11 C 0.000000 12 C 2.523111 0.000000 13 C 3.343610 1.553544 0.000000 14 C 4.760993 2.549402 1.563712 0.000000 15 C 5.837817 3.921237 2.559891 1.535541 0.000000 16 C 5.441940 2.968365 2.521525 1.506474 2.487286 17 C 7.221100 4.776786 4.811613 3.917266 4.683322 18 C 6.663247 4.355105 4.257188 3.669219 4.360345 19 C 10.317004 8.891313 8.890782 8.910589 9.279303 20 C 7.363539 5.317739 5.262065 4.931790 5.496276 21 C 8.332737 6.337700 6.492667 6.137719 6.787992 22 C 9.201560 7.409139 7.554847 7.334314 7.903661 23 C 9.202830 7.602637 7.589038 7.528963 7.944388 24 C 8.334293 6.778312 6.570721 6.589882 6.881125 25 C 7.371716 5.593111 5.322970 5.230407 5.569856 26 C 3.219126 2.512421 1.526230 2.537809 3.003312 27 C 3.600680 3.567180 2.532902 3.629052 3.682187 28 C 4.235141 4.702087 3.806334 4.778914 4.685214 29 C 4.543440 5.063877 4.350761 5.133570 5.126535 30 C 4.241517 4.383305 3.848997 4.427409 4.659345 31 C 3.584142 3.108111 2.563048 3.124781 3.625255 32 H 3.131497 4.460566 5.201760 6.633931 7.613947 33 H 1.080511 2.856065 3.534516 4.814493 5.836459 34 H 4.358691 2.650952 1.924265 2.492237 3.081702 35 H 4.877635 2.750494 2.166307 1.092252 2.154899 36 H 8.146399 5.735489 5.870865 4.953983 5.682902 37 H 8.572708 6.486798 6.781414 6.303155 7.067420 38 H 10.029950 8.261706 8.511381 8.263849 8.884166 39 H 8.586089 7.241449 6.915580 7.065463 7.218715 40 H 6.837965 5.126906 4.619514 4.608775 4.791291 41 H 3.901235 3.806309 2.724707 3.871003 3.833281 42 H 5.367206 6.108403 5.433591 6.185330 6.094577 43 H 4.899604 5.066394 4.698223 5.101860 5.372411 44 H 2.737132 1.090501 2.190040 2.810372 4.228562 45 H 3.309688 1.090381 2.180517 2.759565 4.196736 46 H 6.016431 4.218659 2.779815 2.168905 1.091994 47 H 6.795826 4.715988 3.510945 2.172098 1.092418 48 H 5.801054 4.242713 2.824832 2.174049 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431603 0.000000 18 C 2.226588 1.365959 0.000000 19 C 7.735360 6.613894 5.702662 0.000000 20 C 3.596493 2.537494 1.474676 4.228070 0.000000 21 C 4.716852 3.035066 2.503483 3.719817 1.400097 22 C 5.972826 4.411757 3.775413 2.453661 2.420794 23 C 6.316649 5.202841 4.267033 1.435637 2.792433 24 C 5.538279 4.938850 3.764617 2.454207 2.420756 25 C 4.155629 3.756211 2.486710 3.720674 1.399676 26 C 3.866703 6.243973 5.749622 10.262002 6.751003 27 C 4.882469 7.242223 6.556847 10.503205 7.366635 28 C 6.138187 8.535913 7.910869 11.839501 8.748247 29 C 6.585635 8.991697 8.552321 12.883883 9.540910 30 C 5.873919 8.213917 7.955619 12.696834 9.080629 31 C 4.527467 6.848187 6.598341 11.453473 7.747735 32 H 6.803332 8.007907 7.101815 8.867791 7.176446 33 H 5.699723 7.614462 7.192415 11.224924 8.044796 34 H 2.458109 4.201015 3.180806 7.074574 3.776305 35 H 2.120151 4.267153 4.329012 9.790770 5.698995 36 H 3.490083 1.079757 2.208494 6.610915 2.939630 37 H 4.822559 2.753982 2.728902 4.585062 2.160862 38 H 6.859709 5.077712 4.648814 2.674763 3.403756 39 H 6.179889 5.875249 4.633340 2.675684 3.403809 40 H 3.778031 4.022284 2.686120 4.594298 2.150637 41 H 4.904493 7.145237 6.285858 9.745978 6.908697 42 H 7.650889 10.059496 9.630204 13.902734 10.612879 43 H 6.517215 8.772326 8.654510 13.587808 9.854536 44 H 3.360450 5.101905 4.954725 9.789725 6.061700 45 H 2.577191 3.930865 3.507728 8.030899 4.422294 46 H 2.771741 4.806216 4.204116 8.593808 5.105194 47 H 2.696995 4.499166 4.416294 9.468919 5.611593 48 H 3.440184 5.715756 5.413274 10.252549 6.539927 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407690 1.399550 0.000000 24 C 2.788652 2.426069 1.399010 0.000000 25 C 2.414019 2.788867 2.407817 1.386137 0.000000 26 C 8.007039 9.044019 9.000576 7.907221 6.704610 27 C 8.681277 9.584138 9.341711 8.135908 7.060065 28 C 10.064497 10.967572 10.702549 9.476715 8.425157 29 C 10.819524 11.822243 11.684197 10.513950 9.380984 30 C 10.293949 11.397073 11.421551 10.345431 9.123043 31 C 8.937248 10.064700 10.149163 9.123541 7.868867 32 H 7.932633 8.363696 8.087329 7.339575 6.853963 33 H 9.043400 9.999408 10.058505 9.171400 8.125724 34 H 5.095064 5.981113 5.820963 4.711539 3.529986 35 H 6.792965 8.061184 8.386089 7.534976 6.162663 36 H 2.942774 4.261791 5.271908 5.280300 4.280298 37 H 1.084471 2.133594 3.385838 3.872878 3.401563 38 H 2.147121 1.083893 2.157056 3.407724 3.872733 39 H 3.872635 3.407835 2.156517 1.083991 2.147750 40 H 3.395265 3.872437 3.391055 2.142713 1.083585 41 H 8.242097 9.030067 8.655683 7.397130 6.423055 42 H 11.897567 12.889175 12.723192 11.533342 10.422251 43 H 11.020714 12.175991 12.283927 11.254259 9.999183 44 H 6.999197 8.151070 8.471103 7.718352 6.494480 45 H 5.340742 6.428663 6.724857 6.023952 4.850695 46 H 6.463771 7.451145 7.322103 6.162372 4.930705 47 H 6.816688 7.974318 8.117734 7.145265 5.828864 48 H 7.845178 8.947692 8.940476 7.827263 6.544863 26 27 28 29 30 26 C 0.000000 27 C 1.393678 0.000000 28 C 2.405795 1.385374 0.000000 29 C 2.824947 2.428801 1.384973 0.000000 30 C 2.442885 2.786009 2.380950 1.390425 0.000000 31 C 1.394872 2.379033 2.720708 2.393979 1.384241 32 H 5.569728 5.505351 6.288212 7.057686 7.109083 33 H 3.043924 3.527849 3.903456 3.892963 3.449130 34 H 3.196777 3.608693 4.993162 5.876697 5.634970 35 H 2.757595 4.039403 4.997998 5.054762 4.098508 36 H 7.297771 8.317485 9.606108 10.031524 9.209311 37 H 8.304900 9.119786 10.488494 11.129026 10.479125 38 H 10.015381 10.600290 11.984556 12.809030 12.338123 39 H 8.134771 8.179135 9.467085 10.597229 10.570275 40 H 5.899940 6.140590 7.484071 8.488966 8.322122 41 H 2.145778 1.081615 2.146204 3.402940 3.867520 42 H 3.907907 3.404596 2.147362 1.083149 2.162440 43 H 3.409949 3.868930 3.377583 2.162447 1.083418 44 H 2.749611 3.988859 4.923805 4.982697 4.054742 45 H 3.461359 4.469944 5.690706 6.121212 5.429806 46 H 3.330745 3.676798 4.769578 5.475314 5.247638 47 H 4.010492 4.743092 5.667315 5.991007 5.426930 48 H 2.668851 3.206028 3.957189 4.271678 3.876521 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.988825 4.162305 0.000000 34 H 4.434947 5.007772 4.924488 0.000000 35 H 2.822781 7.125676 4.725303 3.494191 0.000000 36 H 7.846006 8.821393 8.545343 5.241051 5.212400 37 H 9.100407 8.391243 9.217683 5.625361 6.805239 38 H 10.991185 9.109585 10.832375 7.001824 8.928073 39 H 9.424683 7.387322 9.448873 4.997599 8.072892 40 H 7.125847 6.502867 7.551205 2.755008 5.624025 41 H 3.366932 5.162480 4.105654 3.168456 4.522028 42 H 3.386825 7.818154 4.655157 6.929997 6.062214 43 H 2.135422 7.902566 3.971170 6.556556 4.571059 44 H 2.818347 5.160497 2.702051 3.631703 2.565608 45 H 4.112605 4.601655 3.799267 2.537627 3.067164 46 H 4.257928 7.384023 6.171886 2.653121 3.061247 47 H 4.433745 8.583161 6.759926 3.895090 2.514184 48 H 3.077346 7.836544 5.639434 3.748054 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.337536 0.000000 38 H 4.727365 2.458046 0.000000 39 H 6.290642 4.956824 4.302453 0.000000 40 H 4.746235 4.297552 4.956310 2.472650 0.000000 41 H 8.221019 8.792163 10.068528 7.337830 5.458818 42 H 11.095419 12.212094 13.880445 11.575923 9.510564 43 H 9.718650 11.122088 13.085207 11.531590 9.239919 44 H 5.992985 7.002615 8.947617 8.242561 6.075960 45 H 4.837175 5.445678 7.240901 6.598738 4.559702 46 H 5.816767 6.900843 8.478216 6.383979 4.043330 47 H 5.390632 7.006820 8.908310 7.556758 5.158234 48 H 6.713190 8.126164 9.938224 8.089003 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950521 2.519127 0.000000 44 H 4.471434 5.979501 4.534773 0.000000 45 H 4.539353 7.176348 6.085699 1.772392 0.000000 46 H 3.516695 6.435382 6.082245 4.761938 4.409022 47 H 4.911971 6.910724 6.007571 4.910472 4.850884 48 H 3.564404 5.173084 4.574759 4.425058 4.754825 46 47 48 46 H 0.000000 47 H 1.776135 0.000000 48 H 1.774358 1.771397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319776 0.0730119 0.0655391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5345415516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4920914336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000067 -0.000040 0.000012 Rot= 1.000000 0.000001 -0.000022 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3641 3429. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3313 1952. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543381 A.U. after 8 cycles NFock= 8 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 -0.000035438 -0.000084892 -0.000017153 2 9 0.000029943 -0.000015261 -0.000016176 3 9 0.000046321 -0.000017605 -0.000018448 4 8 0.000061031 -0.000003031 0.000028229 5 7 0.000154557 0.000076261 -0.000045239 6 7 -0.000031617 -0.000056331 0.000063383 7 7 0.000048498 0.000080525 -0.000063224 8 7 0.000049701 -0.000049078 -0.000005415 9 7 0.000020825 -0.000059596 0.000079847 10 6 -0.000111729 -0.000047769 -0.000013594 11 6 -0.000009101 -0.000009252 -0.000015611 12 6 -0.000061538 -0.000008352 0.000039506 13 6 0.000027491 0.000016660 -0.000050651 14 6 -0.000116152 -0.000027487 -0.000014284 15 6 0.000020978 -0.000005414 -0.000008723 16 6 -0.000017749 0.000129726 0.000031481 17 6 0.000022831 0.000096379 0.000007583 18 6 -0.000026238 -0.000042752 -0.000034838 19 6 -0.000010509 0.000095325 -0.000148765 20 6 -0.000020181 -0.000002292 -0.000005058 21 6 -0.000035614 0.000026446 0.000037607 22 6 -0.000008762 -0.000006940 0.000064622 23 6 -0.000038715 -0.000023036 0.000032927 24 6 0.000078280 -0.000038666 -0.000025361 25 6 0.000035062 -0.000004539 -0.000016275 26 6 -0.000028984 0.000044879 0.000026289 27 6 -0.000002156 0.000023901 -0.000010386 28 6 -0.000013434 0.000006721 0.000024239 29 6 -0.000042624 -0.000000377 0.000018396 30 6 -0.000009732 0.000015329 -0.000022915 31 6 0.000015334 0.000014204 0.000016965 32 1 -0.000008597 -0.000009894 -0.000003588 33 1 -0.000008135 -0.000005960 0.000022864 34 1 0.000017748 -0.000049966 0.000034517 35 1 0.000002625 -0.000043636 0.000024039 36 1 -0.000003611 0.000012327 0.000000081 37 1 0.000013994 -0.000015524 0.000000795 38 1 -0.000017038 0.000005064 -0.000010471 39 1 -0.000008701 -0.000000484 -0.000014895 40 1 0.000005166 -0.000009810 0.000010795 41 1 0.000005351 -0.000016940 -0.000011450 42 1 -0.000005581 0.000006474 -0.000007095 43 1 0.000012684 0.000000613 -0.000004321 44 1 0.000034268 -0.000019084 0.000031986 45 1 -0.000017390 0.000010735 -0.000015388 46 1 -0.000009302 -0.000017583 -0.000006378 47 1 0.000007275 0.000022567 -0.000000311 48 1 -0.000011336 0.000007416 0.000009864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154557 RMS 0.000040126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105823 RMS 0.000025463 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= -4.10D-06 DEPred=-4.47D-06 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.1213D-01 3.9132D-02 Trust test= 9.16D-01 RLast= 1.30D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00275 0.00297 0.00416 0.00756 0.00896 Eigenvalues --- 0.01090 0.01106 0.01289 0.01587 0.01604 Eigenvalues --- 0.01680 0.01797 0.01860 0.01985 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02192 Eigenvalues --- 0.02203 0.02208 0.02215 0.02219 0.02223 Eigenvalues --- 0.02240 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02509 0.02541 Eigenvalues --- 0.02890 0.03467 0.04422 0.04683 0.05094 Eigenvalues --- 0.05404 0.05578 0.05615 0.05720 0.05883 Eigenvalues --- 0.06907 0.08116 0.08347 0.09487 0.12682 Eigenvalues --- 0.15680 0.15933 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16032 0.16039 0.16556 0.17335 Eigenvalues --- 0.18588 0.19249 0.20752 0.22028 0.22204 Eigenvalues --- 0.22464 0.22936 0.23173 0.23408 0.23611 Eigenvalues --- 0.23938 0.24106 0.24614 0.24958 0.24993 Eigenvalues --- 0.24999 0.25032 0.25273 0.25651 0.25878 Eigenvalues --- 0.26485 0.27935 0.28943 0.29511 0.30120 Eigenvalues --- 0.30786 0.32826 0.33532 0.34493 0.34581 Eigenvalues --- 0.34588 0.34634 0.34789 0.34977 0.35276 Eigenvalues --- 0.35406 0.35502 0.35505 0.35562 0.35568 Eigenvalues --- 0.35609 0.35804 0.35897 0.36039 0.36286 Eigenvalues --- 0.38707 0.38982 0.40126 0.41987 0.42593 Eigenvalues --- 0.43109 0.43464 0.44860 0.45856 0.46063 Eigenvalues --- 0.46803 0.46877 0.46995 0.47132 0.47553 Eigenvalues --- 0.47894 0.48131 0.48237 0.50316 0.52187 Eigenvalues --- 0.52802 0.53610 0.54019 0.56192 0.59757 Eigenvalues --- 0.64053 0.64977 1.28323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.77852247D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.60530 0.11935 0.15807 0.09177 0.02551 Iteration 1 RMS(Cart)= 0.00167056 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27616 0.00000 0.00001 -0.00007 -0.00005 3.27611 R2 3.24703 -0.00002 -0.00004 -0.00001 -0.00006 3.24698 R3 2.56054 -0.00004 -0.00009 0.00003 -0.00006 2.56049 R4 2.54037 0.00005 0.00017 -0.00008 0.00009 2.54046 R5 2.65296 0.00011 0.00024 -0.00009 0.00016 2.65311 R6 1.84039 0.00005 0.00006 0.00005 0.00011 1.84049 R7 2.55549 -0.00007 0.00000 -0.00011 -0.00011 2.55538 R8 2.54075 0.00000 -0.00008 0.00008 0.00000 2.54075 R9 2.73466 0.00004 0.00012 0.00002 0.00014 2.73480 R10 2.49446 -0.00002 -0.00002 0.00001 -0.00001 2.49445 R11 2.56886 0.00006 0.00004 0.00004 0.00008 2.56894 R12 2.49649 -0.00001 0.00006 -0.00005 0.00001 2.49650 R13 2.46174 0.00005 -0.00001 0.00010 0.00009 2.46183 R14 2.60709 0.00000 0.00002 -0.00001 0.00000 2.60709 R15 2.19156 0.00009 0.00002 0.00004 0.00006 2.19162 R16 2.04239 -0.00001 -0.00001 -0.00001 -0.00002 2.04237 R17 2.04187 -0.00001 -0.00001 -0.00002 -0.00003 2.04184 R18 2.93577 0.00001 -0.00006 0.00016 0.00010 2.93587 R19 2.06075 -0.00004 -0.00002 -0.00009 -0.00011 2.06064 R20 2.06052 -0.00002 -0.00002 -0.00004 -0.00005 2.06047 R21 2.95499 0.00010 -0.00002 0.00030 0.00028 2.95527 R22 2.88416 0.00003 -0.00009 0.00018 0.00008 2.88424 R23 2.90175 0.00000 0.00000 0.00001 0.00001 2.90177 R24 2.84682 -0.00002 -0.00003 0.00001 -0.00002 2.84681 R25 2.06406 -0.00003 0.00000 -0.00009 -0.00009 2.06396 R26 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R27 2.06437 -0.00002 0.00002 -0.00008 -0.00006 2.06431 R28 2.06413 -0.00001 -0.00003 0.00003 0.00000 2.06413 R29 2.58129 0.00001 0.00000 0.00002 0.00002 2.58131 R30 2.04045 0.00000 -0.00001 0.00001 0.00000 2.04045 R31 2.78673 0.00003 0.00003 0.00003 0.00005 2.78679 R32 2.71296 -0.00005 0.00001 -0.00013 -0.00012 2.71284 R33 2.64580 0.00005 -0.00002 0.00013 0.00012 2.64592 R34 2.64500 0.00006 -0.00003 0.00017 0.00015 2.64515 R35 2.61838 0.00001 0.00006 -0.00008 -0.00002 2.61836 R36 2.04935 -0.00002 -0.00001 -0.00003 -0.00004 2.04931 R37 2.64477 0.00005 -0.00005 0.00017 0.00012 2.64489 R38 2.04826 -0.00001 -0.00002 0.00001 -0.00001 2.04825 R39 2.64375 0.00003 -0.00001 0.00008 0.00007 2.64382 R40 2.61942 0.00000 0.00005 -0.00007 -0.00002 2.61940 R41 2.04845 0.00000 -0.00003 0.00003 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63367 0.00002 0.00002 0.00001 0.00003 2.63370 R44 2.63593 -0.00001 -0.00001 0.00001 0.00000 2.63592 R45 2.61798 0.00000 -0.00006 0.00007 0.00001 2.61799 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61722 0.00002 -0.00002 0.00006 0.00004 2.61726 R48 2.62752 -0.00002 0.00000 -0.00004 -0.00004 2.62748 R49 2.04686 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61584 0.00002 0.00003 -0.00002 0.00002 2.61585 R51 2.04736 -0.00001 -0.00001 -0.00001 -0.00002 2.04735 A1 1.56319 -0.00001 -0.00006 0.00004 -0.00002 1.56317 A2 1.86138 0.00007 0.00015 -0.00004 0.00011 1.86149 A3 1.91263 0.00008 0.00014 0.00007 0.00021 1.91284 A4 2.11205 -0.00006 -0.00015 0.00006 -0.00009 2.11195 A5 2.25656 -0.00002 -0.00002 -0.00007 -0.00009 2.25647 A6 1.78829 -0.00008 -0.00022 -0.00006 -0.00028 1.78801 A7 1.78583 -0.00008 -0.00020 -0.00002 -0.00022 1.78561 A8 1.95802 -0.00003 -0.00001 -0.00009 -0.00010 1.95793 A9 2.00904 0.00009 0.00025 0.00004 0.00029 2.00934 A10 2.12278 -0.00005 -0.00011 -0.00009 -0.00019 2.12259 A11 2.15134 -0.00004 -0.00014 0.00004 -0.00010 2.15124 A12 1.92897 0.00000 0.00004 -0.00004 0.00000 1.92896 A13 2.14447 -0.00002 0.00002 -0.00008 -0.00006 2.14441 A14 2.20973 0.00002 -0.00006 0.00013 0.00007 2.20979 A15 1.95464 -0.00006 0.00000 -0.00012 -0.00012 1.95452 A16 1.90170 0.00000 -0.00016 0.00009 -0.00007 1.90163 A17 1.85926 0.00004 -0.00003 0.00026 0.00023 1.85948 A18 1.93079 0.00003 0.00015 -0.00002 0.00013 1.93092 A19 1.91782 0.00001 -0.00002 0.00002 0.00000 1.91782 A20 1.89752 -0.00002 0.00006 -0.00023 -0.00017 1.89735 A21 1.91410 0.00000 -0.00012 0.00003 -0.00009 1.91401 A22 1.92939 0.00000 0.00013 -0.00008 0.00005 1.92944 A23 1.86908 0.00001 -0.00001 0.00012 0.00011 1.86919 A24 1.91527 0.00000 -0.00010 0.00010 0.00001 1.91528 A25 1.90810 -0.00004 0.00002 -0.00018 -0.00016 1.90794 A26 1.92731 0.00003 0.00008 0.00000 0.00008 1.92739 A27 1.94379 0.00001 0.00021 -0.00021 0.00000 1.94379 A28 1.92711 -0.00004 0.00011 -0.00037 -0.00026 1.92685 A29 1.88468 0.00003 -0.00012 0.00038 0.00026 1.88494 A30 1.91455 0.00004 -0.00011 0.00035 0.00024 1.91479 A31 1.90260 -0.00002 0.00000 -0.00010 -0.00010 1.90250 A32 1.88995 -0.00001 -0.00010 -0.00004 -0.00014 1.88980 A33 1.92202 0.00004 0.00017 0.00001 0.00019 1.92221 A34 1.92599 -0.00002 -0.00008 -0.00006 -0.00014 1.92585 A35 1.92882 -0.00001 -0.00002 -0.00004 -0.00006 1.92876 A36 1.89890 -0.00001 -0.00005 0.00004 -0.00001 1.89889 A37 1.89627 0.00000 0.00005 0.00002 0.00007 1.89635 A38 1.89109 0.00001 -0.00007 0.00002 -0.00005 1.89104 A39 1.98459 0.00002 0.00004 0.00002 0.00007 1.98466 A40 2.14554 -0.00001 -0.00026 0.00040 0.00014 2.14568 A41 2.15297 -0.00001 0.00020 -0.00041 -0.00021 2.15276 A42 1.92590 0.00002 0.00009 -0.00006 0.00003 1.92593 A43 2.11024 -0.00002 -0.00005 -0.00005 -0.00010 2.11014 A44 2.24684 0.00000 -0.00005 0.00010 0.00005 2.24689 A45 1.99295 0.00000 -0.00006 0.00009 0.00003 1.99298 A46 2.08173 0.00001 0.00006 -0.00007 -0.00001 2.08172 A47 2.20846 -0.00001 0.00000 -0.00002 -0.00002 2.20844 A48 2.11346 -0.00001 -0.00001 -0.00003 -0.00004 2.11342 A49 2.09045 0.00000 0.00004 -0.00005 -0.00002 2.09044 A50 2.07927 0.00001 -0.00002 0.00008 0.00006 2.07933 A51 2.10639 -0.00001 0.00001 -0.00005 -0.00004 2.10635 A52 2.09996 0.00001 -0.00002 0.00011 0.00010 2.10006 A53 2.07668 0.00000 0.00000 -0.00006 -0.00006 2.07662 A54 2.08821 -0.00002 -0.00001 -0.00008 -0.00009 2.08812 A55 2.09964 -0.00001 -0.00002 -0.00007 -0.00009 2.09955 A56 2.09529 0.00003 0.00003 0.00015 0.00018 2.09548 A57 2.09193 0.00000 0.00001 -0.00007 -0.00006 2.09187 A58 2.09335 -0.00005 -0.00003 -0.00010 -0.00013 2.09322 A59 2.09790 0.00005 0.00003 0.00017 0.00019 2.09809 A60 2.08838 -0.00003 -0.00004 -0.00011 -0.00015 2.08823 A61 2.09508 0.00003 0.00004 0.00014 0.00018 2.09526 A62 2.09973 0.00000 0.00000 -0.00003 -0.00003 2.09969 A63 2.10617 0.00001 0.00003 -0.00001 0.00003 2.10620 A64 2.08502 0.00001 -0.00001 0.00008 0.00008 2.08510 A65 2.09197 -0.00002 -0.00003 -0.00007 -0.00010 2.09187 A66 2.09896 0.00001 -0.00003 0.00006 0.00003 2.09899 A67 2.13983 0.00001 0.00003 0.00002 0.00004 2.13987 A68 2.04396 -0.00002 0.00000 -0.00007 -0.00007 2.04389 A69 2.09305 0.00001 -0.00002 0.00005 0.00003 2.09308 A70 2.08855 0.00001 0.00008 -0.00005 0.00003 2.08858 A71 2.10158 -0.00002 -0.00007 0.00000 -0.00007 2.10151 A72 2.06933 -0.00001 -0.00006 0.00002 -0.00005 2.06928 A73 2.07588 0.00002 0.00000 0.00006 0.00006 2.07595 A74 2.13797 -0.00001 0.00006 -0.00008 -0.00002 2.13796 A75 2.06225 0.00001 -0.00005 0.00006 0.00002 2.06226 A76 2.10198 0.00000 0.00009 -0.00006 0.00004 2.10202 A77 2.11896 -0.00001 -0.00004 -0.00001 -0.00005 2.11891 A78 2.08156 -0.00001 0.00002 -0.00006 -0.00004 2.08152 A79 2.11859 -0.00001 -0.00006 0.00001 -0.00004 2.11855 A80 2.08303 0.00002 0.00004 0.00004 0.00008 2.08311 A81 2.08400 -0.00002 0.00001 -0.00007 -0.00006 2.08394 A82 2.05155 0.00000 0.00001 -0.00002 -0.00001 2.05154 A83 2.14758 0.00002 -0.00001 0.00009 0.00008 2.14766 A84 3.14220 -0.00009 -0.00067 -0.00050 -0.00117 3.14103 A85 3.14135 0.00006 0.00036 0.00190 0.00226 3.14360 D1 -0.00088 0.00005 0.00054 0.00056 0.00111 0.00023 D2 3.12704 0.00003 -0.00028 0.00099 0.00071 3.12775 D3 0.00921 -0.00005 -0.00057 -0.00060 -0.00117 0.00804 D4 -3.11235 -0.00002 -0.00035 -0.00007 -0.00043 -3.11277 D5 1.25464 0.00002 -0.00017 0.00157 0.00139 1.25603 D6 -0.85946 0.00002 -0.00006 0.00146 0.00141 -0.85805 D7 -2.95984 -0.00002 -0.00022 0.00143 0.00121 -2.95863 D8 0.00546 0.00000 0.00003 -0.00010 -0.00008 0.00539 D9 3.08598 0.00000 -0.00050 0.00079 0.00030 3.08628 D10 -0.00660 0.00000 -0.00005 0.00014 0.00008 -0.00652 D11 -3.14152 0.00001 0.00024 0.00006 0.00030 -3.14122 D12 -3.08055 0.00000 0.00053 -0.00086 -0.00033 -3.08088 D13 0.06772 0.00001 0.00082 -0.00094 -0.00012 0.06760 D14 -1.58807 0.00000 -0.00031 0.00086 0.00055 -1.58752 D15 2.55335 0.00000 -0.00038 0.00090 0.00052 2.55387 D16 0.50915 0.00000 -0.00035 0.00098 0.00063 0.50978 D17 1.47915 0.00000 -0.00094 0.00196 0.00102 1.48017 D18 -0.66262 0.00000 -0.00102 0.00200 0.00098 -0.66163 D19 -2.70682 0.00001 -0.00098 0.00208 0.00110 -2.70572 D20 -0.00276 0.00000 0.00001 0.00004 0.00005 -0.00271 D21 3.13188 0.00000 0.00001 0.00011 0.00012 3.13200 D22 -0.00101 0.00000 -0.00004 0.00004 0.00000 -0.00101 D23 -3.13552 0.00000 -0.00004 -0.00003 -0.00008 -3.13560 D24 0.00452 0.00000 0.00005 -0.00010 -0.00005 0.00447 D25 3.13912 -0.00001 -0.00025 -0.00002 -0.00028 3.13885 D26 -0.00773 -0.00003 -0.00036 -0.00037 -0.00072 -0.00846 D27 -3.13559 -0.00001 0.00048 -0.00080 -0.00033 -3.13591 D28 0.01528 -0.00001 -0.00010 -0.00011 -0.00021 0.01507 D29 -3.13680 0.00001 0.00008 0.00019 0.00027 -3.13653 D30 0.94554 0.00002 0.00043 0.00144 0.00186 0.94741 D31 3.06813 0.00002 0.00045 0.00143 0.00188 3.07001 D32 -1.09885 0.00003 0.00050 0.00138 0.00188 -1.09697 D33 3.07071 0.00000 0.00032 0.00145 0.00178 3.07249 D34 -1.08989 0.00000 0.00035 0.00145 0.00179 -1.08809 D35 1.02631 0.00001 0.00040 0.00140 0.00180 1.02811 D36 -1.11717 0.00000 0.00048 0.00117 0.00165 -1.11552 D37 1.00542 0.00000 0.00050 0.00116 0.00166 1.00709 D38 3.12162 0.00001 0.00055 0.00111 0.00167 3.12329 D39 -1.04053 -0.00002 -0.00018 0.00021 0.00003 -1.04051 D40 1.09099 0.00001 -0.00010 0.00025 0.00015 1.09114 D41 -3.12892 -0.00001 -0.00023 0.00021 -0.00001 -3.12894 D42 3.12925 -0.00002 -0.00005 0.00015 0.00010 3.12935 D43 -1.02240 0.00001 0.00003 0.00019 0.00022 -1.02218 D44 1.04087 -0.00001 -0.00010 0.00015 0.00006 1.04092 D45 1.02465 0.00001 -0.00006 0.00031 0.00024 1.02489 D46 -3.12701 0.00004 0.00002 0.00035 0.00037 -3.12664 D47 -1.06374 0.00001 -0.00011 0.00031 0.00020 -1.06354 D48 -0.03000 0.00002 0.00043 -0.00001 0.00042 -0.02958 D49 -3.13915 0.00002 0.00063 -0.00036 0.00027 -3.13888 D50 2.04260 0.00000 0.00029 -0.00001 0.00029 2.04288 D51 -1.06655 0.00001 0.00049 -0.00035 0.00014 -1.06642 D52 -2.13170 0.00000 0.00023 0.00001 0.00024 -2.13146 D53 1.04233 0.00000 0.00043 -0.00034 0.00009 1.04242 D54 1.00530 -0.00001 0.00028 0.00008 0.00036 1.00566 D55 3.10196 -0.00001 0.00028 0.00010 0.00038 3.10234 D56 -1.08991 -0.00002 0.00012 0.00007 0.00019 -1.08972 D57 -1.13347 0.00001 0.00007 0.00045 0.00053 -1.13295 D58 0.96319 0.00001 0.00007 0.00047 0.00055 0.96374 D59 3.05450 0.00000 -0.00009 0.00044 0.00035 3.05486 D60 3.08302 0.00001 0.00026 0.00036 0.00062 3.08364 D61 -1.10350 0.00002 0.00026 0.00038 0.00064 -1.10285 D62 0.98781 0.00000 0.00010 0.00035 0.00045 0.98826 D63 2.37157 0.00001 0.00183 -0.00216 -0.00033 2.37125 D64 -0.78501 -0.00001 0.00092 -0.00169 -0.00076 -0.78577 D65 -1.76297 0.00001 0.00210 -0.00243 -0.00034 -1.76331 D66 1.36363 -0.00001 0.00119 -0.00196 -0.00077 1.36286 D67 0.31154 0.00001 0.00197 -0.00238 -0.00041 0.31113 D68 -2.84505 -0.00001 0.00106 -0.00190 -0.00085 -2.84589 D69 -0.01562 0.00005 0.00050 0.00053 0.00103 -0.01459 D70 3.13736 0.00003 0.00030 0.00021 0.00051 3.13787 D71 3.10393 0.00001 0.00027 -0.00005 0.00022 3.10415 D72 -0.02627 -0.00001 0.00007 -0.00037 -0.00031 -0.02658 D73 2.83078 -0.00001 -0.00054 0.00075 0.00021 2.83100 D74 -0.30886 0.00000 -0.00053 0.00083 0.00030 -0.30856 D75 -0.32272 0.00001 -0.00033 0.00109 0.00076 -0.32196 D76 2.82083 0.00001 -0.00032 0.00117 0.00085 2.82168 D77 3.13194 0.00000 0.00006 0.00004 0.00010 3.13204 D78 -0.02869 0.00001 0.00009 0.00016 0.00025 -0.02844 D79 -0.01159 0.00000 0.00006 -0.00005 0.00001 -0.01158 D80 3.11096 0.00000 0.00009 0.00008 0.00017 3.11113 D81 -3.13558 0.00000 -0.00005 -0.00008 -0.00012 -3.13570 D82 -0.00015 0.00000 -0.00008 -0.00009 -0.00017 -0.00032 D83 0.00793 0.00000 -0.00004 0.00000 -0.00004 0.00789 D84 -3.13983 0.00000 -0.00007 -0.00001 -0.00008 -3.13991 D85 0.00728 0.00000 -0.00002 0.00008 0.00006 0.00734 D86 3.13908 0.00000 -0.00004 0.00010 0.00006 3.13914 D87 -3.11553 0.00000 -0.00004 -0.00005 -0.00009 -3.11562 D88 0.01627 0.00000 -0.00006 -0.00003 -0.00009 0.01618 D89 3.13850 -0.00001 -0.00010 -0.00006 -0.00016 3.13834 D90 0.00079 0.00000 -0.00004 -0.00007 -0.00011 0.00068 D91 0.00667 0.00000 -0.00008 -0.00008 -0.00016 0.00651 D92 -3.13104 0.00000 -0.00002 -0.00008 -0.00011 -3.13115 D93 3.14108 0.00000 0.00012 0.00002 0.00014 3.14122 D94 0.00246 0.00000 0.00011 0.00004 0.00014 0.00261 D95 -0.00440 0.00000 0.00006 0.00003 0.00009 -0.00431 D96 3.14017 0.00000 0.00005 0.00004 0.00009 3.14026 D97 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00004 D98 -3.13543 0.00000 0.00002 0.00002 0.00003 -3.13540 D99 3.13859 0.00000 -0.00001 -0.00001 -0.00002 3.13857 D100 0.00318 0.00000 0.00003 0.00000 0.00003 0.00321 D101 -3.10931 0.00000 0.00009 -0.00017 -0.00009 -3.10940 D102 0.02638 0.00001 0.00021 -0.00006 0.00015 0.02653 D103 0.00158 0.00000 -0.00010 0.00015 0.00005 0.00163 D104 3.13727 0.00000 0.00003 0.00027 0.00030 3.13756 D105 -0.02262 0.00000 -0.00021 0.00029 0.00008 -0.02255 D106 3.10814 0.00000 -0.00002 0.00012 0.00011 3.10825 D107 -3.13274 0.00000 -0.00002 -0.00005 -0.00007 -3.13280 D108 -0.00198 0.00000 0.00017 -0.00021 -0.00004 -0.00201 D109 3.13945 0.00000 0.00003 -0.00003 0.00000 3.13944 D110 -0.00011 0.00000 -0.00005 -0.00002 -0.00007 -0.00018 D111 0.00380 -0.00001 -0.00010 -0.00015 -0.00025 0.00355 D112 -3.13575 -0.00001 -0.00018 -0.00014 -0.00032 -3.13607 D113 -3.14061 0.00000 0.00005 -0.00005 0.00000 -3.14061 D114 0.00034 0.00000 -0.00002 0.00000 -0.00002 0.00032 D115 -0.00106 0.00000 0.00013 -0.00006 0.00007 -0.00100 D116 3.13988 0.00000 0.00006 -0.00001 0.00005 3.13993 D117 0.00070 0.00000 -0.00006 0.00001 -0.00005 0.00065 D118 3.14128 0.00000 -0.00007 0.00003 -0.00005 3.14123 D119 -3.14025 0.00000 0.00002 -0.00004 -0.00003 -3.14027 D120 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D121 3.13179 0.00000 0.00009 -0.00003 0.00006 3.13186 D122 0.00084 0.00000 -0.00010 0.00013 0.00003 0.00088 D123 -0.00881 0.00000 0.00011 -0.00005 0.00006 -0.00875 D124 -3.13976 0.00000 -0.00008 0.00011 0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.010068 0.000006 NO RMS Displacement 0.001671 0.000004 NO Predicted change in Energy=-6.071989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993718 7.923451 6.674255 2 9 0 -2.010807 10.811905 2.836368 3 9 0 2.406867 9.474709 -0.004186 4 8 0 1.072469 8.393492 4.466211 5 7 0 1.118724 11.165396 5.087081 6 7 0 2.147371 10.901544 5.924247 7 7 0 2.708967 12.539469 4.469542 8 7 0 -0.510854 7.358781 6.485377 9 7 0 3.789549 4.286569 11.981407 10 6 0 3.071989 11.750125 5.515100 11 6 0 1.473961 12.137099 4.228422 12 6 0 -0.105148 10.395157 5.143957 13 6 0 -0.065312 9.168684 4.191152 14 6 0 -1.365417 8.318232 4.370376 15 6 0 -1.373043 7.103100 3.431597 16 6 0 -1.498974 7.857751 5.798508 17 6 0 -2.209619 7.233150 8.038432 18 6 0 -0.890683 7.007143 7.764212 19 6 0 2.998844 4.749470 11.270393 20 6 0 0.110395 6.430914 8.681030 21 6 0 -0.107978 6.401136 10.063734 22 6 0 0.833364 5.847506 10.916493 23 6 0 2.018600 5.320554 10.390702 24 6 0 2.252644 5.353037 9.011752 25 6 0 1.301925 5.905444 8.167759 26 6 0 0.059784 9.653337 2.749289 27 6 0 1.184984 9.327936 1.994029 28 6 0 1.309067 9.803397 0.698724 29 6 0 0.347659 10.604049 0.104702 30 6 0 -0.780579 10.934951 0.846866 31 6 0 -0.902976 10.458636 2.140809 32 1 0 4.040452 11.805925 5.991584 33 1 0 0.810572 12.515541 3.464118 34 1 0 0.909715 7.951526 5.318707 35 1 0 -2.220633 8.955307 4.134484 36 1 0 -2.758066 7.018197 8.943353 37 1 0 -1.011514 6.828281 10.484682 38 1 0 0.658834 5.829832 11.986091 39 1 0 3.172069 4.945279 8.607481 40 1 0 1.477162 5.927149 7.098669 41 1 0 1.959311 8.708805 2.426478 42 1 0 0.479585 10.958644 -0.910232 43 1 0 -1.564742 11.558132 0.433940 44 1 0 -0.944898 11.045796 4.897881 45 1 0 -0.213185 10.059776 6.175807 46 1 0 -0.492369 6.483161 3.612026 47 1 0 -2.268348 6.499878 3.598502 48 1 0 -1.365364 7.425654 2.388049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902923 0.000000 3 F 8.727789 5.419657 0.000000 4 O 4.650836 4.244019 4.788956 0.000000 5 N 5.471884 3.870998 5.517131 2.840963 0.000000 6 N 5.988518 5.180104 6.103239 3.093802 1.352250 7 N 7.660875 5.284695 5.431231 4.457271 2.190503 8 N 2.553261 5.243013 7.423253 2.766690 4.370478 9 N 9.349090 12.643412 13.133280 8.984849 10.098678 10 C 7.264976 5.821570 6.006865 4.045397 2.083351 11 C 6.610377 3.979644 5.086611 3.772577 1.344506 12 C 4.098168 3.021619 5.801795 2.419253 1.447193 13 C 4.036331 2.884539 4.879158 1.403968 2.488270 14 C 2.848697 2.998019 5.891041 2.440930 3.845903 15 C 3.716772 3.810023 5.631772 2.952299 5.044976 16 C 1.733641 4.214649 7.179234 2.945226 4.277732 17 C 1.718227 6.317316 9.540452 4.987911 5.937247 18 C 2.539761 6.325705 8.792652 4.080777 5.338147 19 C 8.192036 11.531804 12.239055 7.955295 9.106718 20 C 3.986268 7.606093 9.485328 4.747842 6.028973 21 C 4.704626 8.678160 10.822861 6.057657 6.997860 22 C 6.078872 9.900655 11.614376 6.938685 7.895785 23 C 6.760946 10.171480 11.200958 6.740750 7.943573 24 C 6.292475 9.279635 9.914591 5.594562 7.104388 25 C 4.975486 7.966887 8.985613 4.465926 6.098462 26 C 5.265144 2.374281 3.622476 2.358084 2.978749 27 C 6.429513 3.622813 2.346786 2.645284 3.598280 28 C 7.599679 4.075312 1.344353 4.029611 4.598798 29 C 7.842795 3.614908 2.351086 4.943144 5.072844 30 C 6.922831 2.342375 3.607826 4.795045 4.651868 31 C 5.599151 1.354950 4.064994 3.684385 3.642430 32 H 8.063448 6.896462 6.637200 4.772880 3.124883 33 H 6.772362 3.355089 4.880979 4.250185 2.133508 34 H 4.132202 4.782595 5.735394 0.973947 3.228977 35 H 2.848302 2.275101 6.229938 3.357112 4.116217 36 H 2.454347 7.228131 10.619295 6.050556 6.862914 37 H 4.432593 8.681276 11.344835 6.558572 7.244486 38 H 6.777904 10.754788 12.653359 7.955630 8.733618 39 H 7.115041 9.725495 9.760230 5.783478 7.436350 40 H 4.914685 7.361656 7.993753 3.629939 5.622651 41 H 6.572130 4.511416 2.587478 2.246424 3.717557 42 H 8.876974 4.501177 2.595650 5.986456 6.034816 43 H 7.361686 2.554895 4.506250 5.764464 5.385810 44 H 4.135481 2.332531 6.142712 3.360183 2.075726 45 H 3.541708 3.866393 6.737900 2.711481 2.044921 46 H 4.208138 4.652453 5.516513 2.612989 5.166694 47 H 3.465975 4.386428 6.609586 3.936973 5.954426 48 H 4.612039 3.476245 4.914381 3.346415 5.238429 6 7 8 9 10 6 N 0.000000 7 N 2.261494 0.000000 8 N 4.464549 6.424202 0.000000 9 N 9.118323 11.211875 7.624847 0.000000 10 C 1.320004 1.359426 5.749966 9.901146 0.000000 11 C 2.203611 1.321091 5.644968 11.273932 2.087817 12 C 2.437032 3.601688 3.344187 9.961638 3.473886 13 C 3.301877 4.374508 2.955964 9.969105 4.273094 14 C 4.629006 5.867648 2.474682 10.037717 5.725282 15 C 5.747591 6.877082 3.183444 10.377112 6.759744 16 C 4.751455 6.433615 1.302744 8.885384 6.010374 17 C 6.075381 8.067620 2.305117 7.760116 7.393622 18 C 5.270826 7.376921 1.379615 6.862275 6.577017 19 C 8.194773 10.345033 6.482504 1.159755 9.062998 20 C 5.633441 7.861530 2.463286 5.387659 6.862082 21 C 6.517333 8.769795 3.726128 4.831105 7.708045 22 C 7.224433 9.479633 4.870899 3.508503 8.308273 23 C 7.149353 9.362130 5.079771 2.595328 8.137598 24 C 6.350567 8.513795 4.247647 3.509740 7.336255 25 C 5.541583 7.724434 2.868583 4.832488 6.658080 26 C 3.999550 4.278691 4.421422 11.311293 4.595607 27 C 4.341549 4.331817 5.188993 11.486812 4.671801 28 C 5.405069 4.864656 6.540154 12.801840 5.485902 29 C 6.098736 5.326674 7.209842 13.885722 6.165052 30 C 5.861212 5.279696 6.682406 13.750093 6.107306 31 C 4.880081 4.774829 5.351460 12.528031 5.371604 32 H 2.099093 2.151174 6.382422 9.616737 1.080773 33 H 3.231757 2.148338 6.120976 12.212063 3.147442 34 H 3.255929 5.000761 1.931446 8.131231 4.375312 35 H 5.105933 6.104051 3.316465 10.931313 6.142390 36 H 6.946848 8.965929 3.347776 7.717695 8.254308 37 H 6.882412 9.090741 4.065284 5.634775 8.099154 38 H 8.042633 10.282061 5.827839 3.490423 9.096533 39 H 6.612628 8.660758 4.887969 3.492643 7.475211 40 H 5.154906 7.221664 2.525452 5.646217 6.241652 41 H 4.132537 4.405687 4.939529 10.686562 4.475183 42 H 7.035260 6.034163 8.284625 14.888479 6.973657 43 H 6.659908 5.959337 7.440775 14.659060 6.881447 44 H 3.261345 3.970550 4.037650 10.875591 4.124612 45 H 2.518746 4.195139 2.734925 9.113549 3.753157 46 H 5.642402 6.903822 3.003863 9.654344 6.638316 47 H 6.654498 7.874582 3.487198 10.576859 7.730307 48 H 6.076662 6.861770 4.186020 11.333997 6.940432 11 12 13 14 15 11 C 0.000000 12 C 2.523124 0.000000 13 C 3.343986 1.553596 0.000000 14 C 4.760879 2.549573 1.563862 0.000000 15 C 5.837937 3.921400 2.560024 1.535549 0.000000 16 C 5.442089 2.968100 2.521413 1.506466 2.487494 17 C 7.220364 4.775465 4.811019 3.917232 4.683983 18 C 6.664068 4.354474 4.256789 3.669121 4.360439 19 C 10.319481 8.890544 8.890116 8.910279 9.278992 20 C 7.365160 5.317196 5.261678 4.931706 5.496269 21 C 8.333947 6.336909 6.492177 6.137648 6.788106 22 C 9.203241 7.408381 7.554340 7.334219 7.903696 23 C 9.205195 7.601989 7.588492 7.528742 7.944171 24 C 8.337271 6.778053 6.570408 6.589773 6.880876 25 C 7.374381 5.592920 5.322732 5.230332 5.569656 26 C 3.218199 2.512356 1.526273 2.538037 3.003706 27 C 3.601030 3.567274 2.532973 3.629197 3.682390 28 C 4.234633 4.702156 3.806420 4.779080 4.685500 29 C 4.541350 5.063868 4.350850 5.133767 5.126957 30 C 4.238281 4.383215 3.849098 4.427684 4.659929 31 C 3.581228 3.107966 2.563116 3.125084 3.625840 32 H 3.131340 4.460351 5.201335 6.634435 7.614199 33 H 1.080493 2.855946 3.535139 4.813901 5.836416 34 H 4.361893 2.651757 1.924456 2.491993 3.080908 35 H 4.876746 2.750905 2.166599 1.092202 2.154793 36 H 8.145169 5.733868 5.870173 4.953955 5.683744 37 H 8.573327 6.485942 6.780952 6.303168 7.067690 38 H 10.031325 8.260790 8.510781 8.263706 8.884205 39 H 8.589645 7.241362 6.915327 7.065313 7.218311 40 H 6.841185 5.127154 4.619570 4.608808 4.791028 41 H 3.903302 3.806634 2.724823 3.871060 3.833163 42 H 5.365008 6.108407 5.433690 6.185518 6.094992 43 H 4.895612 5.066279 4.698340 5.102178 5.373082 44 H 2.736786 1.090443 2.190134 2.809752 4.228256 45 H 3.309689 1.090352 2.180543 2.760470 4.197367 46 H 6.017758 4.219059 2.780251 2.169053 1.092001 47 H 6.795583 4.716044 3.511001 2.171977 1.092385 48 H 5.800556 4.242773 2.824795 2.174010 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431543 0.000000 18 C 2.226555 1.365968 0.000000 19 C 7.735199 6.613799 5.702527 0.000000 20 C 3.596508 2.537515 1.474704 4.227906 0.000000 21 C 4.716858 3.034962 2.503532 3.719727 1.400158 22 C 5.972826 4.411688 3.775443 2.453616 2.420815 23 C 6.316561 5.202791 4.266961 1.435574 2.792333 24 C 5.538336 4.939025 3.764695 2.454092 2.420832 25 C 4.155706 3.756391 2.486789 3.720504 1.399754 26 C 3.866729 6.243599 5.749364 10.261345 6.750713 27 C 4.882533 7.241979 6.556637 10.502541 7.366373 28 C 6.138275 8.535726 7.910692 11.838822 8.748009 29 C 6.585714 8.991479 8.552153 12.883227 9.540689 30 C 5.874011 8.213653 7.955468 12.696225 9.080436 31 C 4.527535 6.847848 6.598152 11.452863 7.747513 32 H 6.805189 8.010196 7.105393 8.873800 7.181170 33 H 5.698981 7.612460 7.192185 11.226679 8.045440 34 H 2.457801 4.200383 3.180218 7.073909 3.775764 35 H 2.119999 4.266937 4.328861 9.790465 5.698889 36 H 3.490016 1.079759 2.208532 6.610919 2.939691 37 H 4.822619 2.753818 2.729020 4.584951 2.160959 38 H 6.859648 5.077533 4.648798 2.674893 3.403750 39 H 6.179925 5.875435 4.633394 2.675714 3.403875 40 H 3.778231 4.022580 2.686266 4.594097 2.150744 41 H 4.904550 7.145038 6.285660 9.745347 6.908451 42 H 7.650975 10.059309 9.630056 13.902091 10.612679 43 H 6.517341 8.772094 8.654407 13.587234 9.854387 44 H 3.358833 5.098906 4.952728 9.788041 6.059951 45 H 2.577697 3.930004 3.507221 8.029401 4.421480 46 H 2.771904 4.806714 4.204028 8.593302 5.104983 47 H 2.697366 4.500457 4.416834 9.469169 5.612064 48 H 3.440319 5.716350 5.413281 10.252039 6.539800 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407675 1.399614 0.000000 24 C 2.788855 2.426292 1.399048 0.000000 25 C 2.414179 2.788986 2.407736 1.386126 0.000000 26 C 8.006626 9.043561 9.000065 7.906938 6.704434 27 C 8.680901 9.583704 9.341207 8.135610 7.059891 28 C 10.064135 10.967140 10.702044 9.476417 8.424997 29 C 10.819168 11.821820 11.683713 10.513688 9.380853 30 C 10.293616 11.396679 11.421106 10.345220 9.122951 31 C 8.936893 10.064294 10.148705 9.123318 7.868753 32 H 7.937482 8.369163 8.093216 7.345572 6.859369 33 H 9.043485 10.000055 10.060056 9.173728 8.127672 34 H 5.094575 5.980630 5.820376 4.711071 3.529501 35 H 6.792872 8.061078 8.385869 7.534873 6.162580 36 H 2.942615 4.261710 5.271940 5.280592 4.280572 37 H 1.084449 2.133532 3.385804 3.873061 3.401730 38 H 2.147055 1.083888 2.157219 3.407969 3.872847 39 H 3.872841 3.408091 2.156664 1.083994 2.147722 40 H 3.395430 3.872544 3.390958 2.142630 1.083574 41 H 8.241766 9.029681 8.655208 7.396828 6.422873 42 H 11.897228 12.888767 12.722725 11.533098 10.422140 43 H 11.020422 12.175635 12.283519 11.254089 9.999131 44 H 6.997096 8.149118 8.469463 7.717235 6.493346 45 H 5.339728 6.427486 6.723572 6.022980 4.849939 46 H 6.463669 7.450963 7.321684 6.161925 4.930309 47 H 6.817343 7.974910 8.118048 7.145481 5.829092 48 H 7.845177 8.947587 8.940085 7.826824 6.544503 26 27 28 29 30 26 C 0.000000 27 C 1.393692 0.000000 28 C 2.405834 1.385379 0.000000 29 C 2.824989 2.428813 1.384995 0.000000 30 C 2.442940 2.786022 2.380961 1.390404 0.000000 31 C 1.394869 2.378992 2.720676 2.393943 1.384249 32 H 5.567030 5.502233 6.283704 7.052418 7.104157 33 H 3.044154 3.530181 3.905333 3.892784 3.446742 34 H 3.196944 3.608844 4.993310 5.876872 5.635182 35 H 2.757955 4.039632 4.998248 5.055058 4.098924 36 H 7.297306 8.317189 9.605873 10.031231 9.208937 37 H 8.304513 9.119433 10.488154 11.128691 10.478815 38 H 10.014817 10.599758 11.984017 12.808489 12.337604 39 H 8.134528 8.178872 9.466812 10.596991 10.570087 40 H 5.900046 6.140690 7.484173 8.489096 8.322291 41 H 2.145821 1.081627 2.146179 3.402942 3.867544 42 H 3.907960 3.404634 2.147411 1.083159 2.162398 43 H 3.410010 3.868933 3.377570 2.162394 1.083409 44 H 2.750414 3.989962 4.925122 4.984015 4.055861 45 H 3.461320 4.469646 5.690467 6.121201 5.430054 46 H 3.331547 3.677522 4.770374 5.476193 5.248582 47 H 4.010695 4.743179 5.667438 5.991190 5.427231 48 H 2.669104 3.205963 3.957279 4.272039 3.877162 31 32 33 34 35 31 C 0.000000 32 H 6.409456 0.000000 33 H 2.986344 4.162183 0.000000 34 H 4.435141 5.011054 4.927429 0.000000 35 H 2.823288 7.125730 4.723649 3.494144 0.000000 36 H 7.845545 8.823555 8.542715 5.240399 5.212144 37 H 9.100081 8.395667 9.217008 5.624954 6.805235 38 H 10.990662 9.114995 10.832624 7.001324 8.927915 39 H 9.424486 7.393610 9.451969 4.997180 8.072749 40 H 7.125995 6.508156 7.553888 2.754699 5.624040 41 H 3.366927 5.160743 4.109445 3.168613 4.522166 42 H 3.386788 7.812344 4.654935 6.930184 6.062482 43 H 2.135470 7.897278 3.967459 6.556790 4.571533 44 H 2.819212 5.160203 2.701389 3.631968 2.565232 45 H 4.112920 4.601782 3.798963 2.537763 3.068664 46 H 4.258812 7.385159 6.173260 2.652300 3.061269 47 H 4.434059 8.583818 6.759143 3.894416 2.513700 48 H 3.077972 7.835501 5.639111 3.747170 2.474139 36 37 38 39 40 36 H 0.000000 37 H 2.337136 0.000000 38 H 4.727121 2.457884 0.000000 39 H 6.290970 4.957010 4.302765 0.000000 40 H 4.746620 4.297748 4.956413 2.472507 0.000000 41 H 8.220794 8.791861 10.068065 7.337555 5.458887 42 H 11.095163 12.211771 13.879913 11.575703 9.510710 43 H 9.718289 11.121824 13.084721 11.531435 9.240118 44 H 5.989572 7.000301 8.945444 8.241776 6.075393 45 H 4.836003 5.444841 7.239630 6.597807 4.559337 46 H 5.817447 6.900871 8.478034 6.383397 4.042880 47 H 5.392208 7.007636 8.908929 7.556771 5.158298 48 H 6.713989 8.126348 9.938131 8.088381 5.702229 41 42 43 44 45 41 H 0.000000 42 H 4.287773 0.000000 43 H 4.950538 2.519019 0.000000 44 H 4.472560 5.980880 4.535798 0.000000 45 H 4.538979 7.176339 6.086117 1.772212 0.000000 46 H 3.517066 6.436261 6.083219 4.761916 4.409432 47 H 4.911833 6.910891 6.007949 4.909713 4.851708 48 H 3.563905 5.173443 4.575551 4.425096 4.755337 46 47 48 46 H 0.000000 47 H 1.776110 0.000000 48 H 1.774411 1.771339 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320061 0.0730013 0.0655391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5435418736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5010878397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000394 0.000132 -0.000154 Rot= 1.000000 -0.000003 0.000017 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543426 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000013972 0.000005096 2 9 0.000005827 -0.000006999 -0.000001514 3 9 0.000009163 -0.000003709 -0.000005326 4 8 -0.000000917 -0.000002914 0.000000881 5 7 -0.000019836 0.000017386 -0.000027675 6 7 0.000006237 0.000028425 -0.000010434 7 7 0.000014454 0.000004378 0.000000890 8 7 -0.000011066 -0.000013687 0.000014602 9 7 0.000038088 0.000032811 0.000009026 10 6 0.000033188 -0.000021992 0.000025361 11 6 -0.000013124 -0.000011274 0.000006637 12 6 -0.000014757 -0.000027170 -0.000000266 13 6 0.000007516 0.000030235 -0.000025518 14 6 -0.000038791 -0.000029265 -0.000008540 15 6 0.000023800 0.000008189 0.000005020 16 6 0.000008559 0.000014652 -0.000011495 17 6 0.000001874 0.000001322 -0.000017134 18 6 0.000007570 0.000001347 0.000005988 19 6 -0.000062336 -0.000078070 -0.000009628 20 6 0.000006256 -0.000000308 0.000002634 21 6 -0.000006536 -0.000003338 -0.000022639 22 6 0.000029557 -0.000009853 0.000011304 23 6 0.000012242 0.000038461 -0.000002606 24 6 0.000017037 -0.000007638 0.000016628 25 6 -0.000024413 0.000008882 0.000000639 26 6 -0.000023772 0.000000381 0.000009568 27 6 -0.000001561 0.000008940 -0.000008662 28 6 -0.000003026 0.000001039 0.000016682 29 6 -0.000008909 -0.000003468 0.000002975 30 6 -0.000000467 0.000004425 -0.000008989 31 6 0.000006378 0.000002124 0.000026720 32 1 0.000006014 0.000000602 -0.000001986 33 1 -0.000006498 -0.000004014 0.000005757 34 1 0.000014510 -0.000003292 0.000007137 35 1 0.000002634 0.000001736 -0.000001788 36 1 0.000000405 0.000000810 -0.000002602 37 1 0.000001829 -0.000003727 -0.000002914 38 1 0.000004498 -0.000000818 -0.000006415 39 1 -0.000007150 0.000002039 0.000002708 40 1 -0.000006775 -0.000000810 0.000000888 41 1 0.000002566 -0.000004465 -0.000004071 42 1 -0.000001128 0.000002598 -0.000001199 43 1 0.000003798 0.000001469 -0.000000205 44 1 0.000006210 0.000005097 -0.000002381 45 1 0.000003774 0.000002170 0.000001795 46 1 -0.000010006 -0.000005164 -0.000006204 47 1 -0.000008264 0.000001869 0.000002031 48 1 -0.000003652 0.000006610 0.000009226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078070 RMS 0.000015191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000088006 RMS 0.000009555 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.59D-07 DEPred=-6.07D-07 R= 7.56D-01 Trust test= 7.56D-01 RLast= 7.67D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00296 0.00374 0.00759 0.00902 Eigenvalues --- 0.01086 0.01106 0.01295 0.01591 0.01615 Eigenvalues --- 0.01781 0.01797 0.01958 0.02099 0.02101 Eigenvalues --- 0.02136 0.02160 0.02169 0.02189 0.02192 Eigenvalues --- 0.02205 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02261 0.02272 0.02277 Eigenvalues --- 0.02345 0.02382 0.02458 0.02526 0.02562 Eigenvalues --- 0.02897 0.04148 0.04425 0.04793 0.05097 Eigenvalues --- 0.05399 0.05554 0.05619 0.05739 0.05909 Eigenvalues --- 0.06889 0.08068 0.08342 0.09484 0.12659 Eigenvalues --- 0.15565 0.15662 0.15944 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16025 0.16100 0.16426 0.17558 Eigenvalues --- 0.18607 0.19179 0.20654 0.22019 0.22229 Eigenvalues --- 0.22454 0.22844 0.23270 0.23465 0.23675 Eigenvalues --- 0.23880 0.24474 0.24693 0.24946 0.24984 Eigenvalues --- 0.25008 0.25032 0.25216 0.25545 0.25895 Eigenvalues --- 0.26543 0.27974 0.28937 0.29502 0.30569 Eigenvalues --- 0.30922 0.32782 0.33863 0.34485 0.34506 Eigenvalues --- 0.34591 0.34643 0.34805 0.35010 0.35251 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35896 0.36046 0.36347 Eigenvalues --- 0.38407 0.39680 0.40063 0.41972 0.42595 Eigenvalues --- 0.43143 0.43496 0.44451 0.45858 0.46387 Eigenvalues --- 0.46800 0.46890 0.47014 0.47225 0.47558 Eigenvalues --- 0.47859 0.48225 0.48724 0.50323 0.52209 Eigenvalues --- 0.52800 0.53615 0.53993 0.56121 0.59860 Eigenvalues --- 0.64085 0.65461 1.27972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.52982441D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80219 0.17227 0.00112 0.00330 0.02112 Iteration 1 RMS(Cart)= 0.00158117 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000105 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 3.27611 0.00000 0.00001 -0.00005 -0.00004 3.27607 R2 3.24698 0.00000 0.00000 -0.00003 -0.00003 3.24695 R3 2.56049 -0.00001 0.00000 -0.00002 -0.00002 2.56046 R4 2.54046 0.00001 0.00001 0.00002 0.00003 2.54049 R5 2.65311 0.00002 0.00000 0.00006 0.00006 2.65318 R6 1.84049 0.00001 -0.00001 0.00006 0.00005 1.84054 R7 2.55538 0.00002 0.00002 -0.00005 -0.00003 2.55535 R8 2.54075 -0.00002 -0.00001 0.00000 -0.00001 2.54074 R9 2.73480 0.00002 -0.00001 0.00008 0.00008 2.73487 R10 2.49445 0.00000 0.00000 0.00000 0.00000 2.49444 R11 2.56894 0.00001 -0.00001 0.00006 0.00005 2.56899 R12 2.49650 0.00003 0.00001 0.00002 0.00003 2.49653 R13 2.46183 0.00002 -0.00002 0.00008 0.00006 2.46189 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19162 0.00002 -0.00001 0.00004 0.00003 2.19165 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04236 R17 2.04184 0.00000 0.00000 -0.00002 -0.00001 2.04182 R18 2.93587 0.00000 -0.00002 0.00007 0.00004 2.93591 R19 2.06064 0.00000 0.00002 -0.00007 -0.00005 2.06059 R20 2.06047 0.00000 0.00001 -0.00003 -0.00002 2.06045 R21 2.95527 0.00002 -0.00006 0.00025 0.00019 2.95546 R22 2.88424 -0.00002 -0.00003 0.00002 0.00000 2.88423 R23 2.90177 -0.00001 0.00000 -0.00002 -0.00002 2.90175 R24 2.84681 0.00000 0.00000 -0.00002 -0.00002 2.84678 R25 2.06396 0.00000 0.00002 -0.00006 -0.00005 2.06392 R26 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R27 2.06431 0.00001 0.00001 -0.00003 -0.00002 2.06429 R28 2.06413 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58131 0.00000 0.00000 0.00001 0.00001 2.58131 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78679 0.00001 -0.00001 0.00005 0.00005 2.78683 R32 2.71284 0.00000 0.00002 -0.00008 -0.00005 2.71279 R33 2.64592 -0.00001 -0.00002 0.00006 0.00004 2.64595 R34 2.64515 -0.00002 -0.00003 0.00007 0.00004 2.64519 R35 2.61836 0.00002 0.00001 0.00001 0.00002 2.61838 R36 2.04931 0.00000 0.00001 -0.00003 -0.00003 2.04929 R37 2.64489 -0.00002 -0.00003 0.00006 0.00003 2.64491 R38 2.04825 -0.00001 0.00000 -0.00001 -0.00001 2.04824 R39 2.64382 -0.00001 -0.00001 0.00003 0.00002 2.64383 R40 2.61940 0.00002 0.00001 0.00001 0.00002 2.61942 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63370 0.00000 0.00000 0.00002 0.00001 2.63371 R44 2.63592 -0.00002 0.00000 -0.00003 -0.00003 2.63589 R45 2.61799 -0.00001 -0.00001 0.00001 0.00000 2.61798 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61726 0.00000 -0.00001 0.00004 0.00003 2.61729 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04687 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61585 0.00001 0.00000 0.00001 0.00002 2.61587 R51 2.04735 0.00000 0.00000 -0.00001 -0.00001 2.04733 A1 1.56317 0.00000 -0.00001 -0.00001 -0.00002 1.56316 A2 1.86149 0.00003 -0.00001 0.00018 0.00017 1.86166 A3 1.91284 -0.00001 -0.00002 0.00005 0.00003 1.91287 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25647 0.00001 0.00001 -0.00002 -0.00001 2.25646 A6 1.78801 0.00003 0.00001 -0.00003 -0.00002 1.78799 A7 1.78561 0.00001 0.00001 -0.00005 -0.00004 1.78557 A8 1.95793 0.00001 0.00001 -0.00004 -0.00003 1.95790 A9 2.00934 -0.00003 -0.00001 0.00004 0.00002 2.00936 A10 2.12259 0.00002 0.00002 -0.00004 -0.00002 2.12257 A11 2.15124 0.00001 0.00000 0.00000 -0.00001 2.15124 A12 1.92896 0.00000 0.00001 0.00000 0.00000 1.92896 A13 2.14441 -0.00001 0.00002 -0.00010 -0.00009 2.14432 A14 2.20979 0.00001 -0.00002 0.00011 0.00008 2.20988 A15 1.95452 0.00001 0.00003 -0.00007 -0.00004 1.95448 A16 1.90163 -0.00001 -0.00001 -0.00008 -0.00009 1.90154 A17 1.85948 0.00000 -0.00005 0.00017 0.00012 1.85961 A18 1.93092 0.00000 0.00000 0.00002 0.00003 1.93094 A19 1.91782 0.00000 -0.00001 0.00005 0.00004 1.91786 A20 1.89735 0.00000 0.00004 -0.00010 -0.00006 1.89729 A21 1.91401 0.00000 -0.00001 -0.00002 -0.00003 1.91398 A22 1.92944 0.00001 0.00000 0.00009 0.00009 1.92953 A23 1.86919 0.00000 -0.00002 0.00011 0.00010 1.86929 A24 1.91528 0.00000 -0.00001 0.00002 0.00000 1.91528 A25 1.90794 0.00000 0.00005 -0.00017 -0.00013 1.90782 A26 1.92739 -0.00001 -0.00001 -0.00002 -0.00003 1.92736 A27 1.94379 0.00000 0.00003 -0.00001 0.00001 1.94380 A28 1.92685 0.00001 0.00004 -0.00016 -0.00012 1.92673 A29 1.88494 -0.00001 -0.00005 0.00009 0.00004 1.88498 A30 1.91479 0.00000 -0.00006 0.00024 0.00019 1.91497 A31 1.90250 0.00000 0.00002 -0.00008 -0.00006 1.90244 A32 1.88980 0.00000 0.00002 -0.00009 -0.00006 1.88974 A33 1.92221 0.00002 -0.00001 0.00019 0.00018 1.92239 A34 1.92585 -0.00001 0.00001 -0.00011 -0.00009 1.92576 A35 1.92876 -0.00001 0.00001 -0.00011 -0.00010 1.92866 A36 1.89889 0.00000 -0.00001 0.00000 0.00000 1.89889 A37 1.89635 0.00000 -0.00001 0.00005 0.00004 1.89639 A38 1.89104 0.00000 0.00000 -0.00002 -0.00002 1.89102 A39 1.98466 0.00000 0.00000 0.00003 0.00003 1.98468 A40 2.14568 -0.00002 -0.00005 0.00010 0.00005 2.14573 A41 2.15276 0.00003 0.00005 -0.00013 -0.00008 2.15267 A42 1.92593 0.00001 0.00001 0.00003 0.00004 1.92597 A43 2.11014 -0.00001 0.00001 -0.00008 -0.00007 2.11007 A44 2.24689 -0.00001 -0.00001 0.00004 0.00002 2.24692 A45 1.99298 -0.00001 -0.00001 -0.00001 -0.00002 1.99296 A46 2.08172 0.00001 0.00001 0.00001 0.00002 2.08174 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11342 0.00001 0.00001 0.00001 0.00001 2.11343 A49 2.09044 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07933 -0.00001 -0.00001 0.00001 -0.00001 2.07932 A51 2.10635 0.00001 0.00001 0.00000 0.00000 2.10636 A52 2.10006 0.00000 -0.00002 0.00005 0.00003 2.10009 A53 2.07662 0.00000 0.00001 -0.00004 -0.00003 2.07659 A54 2.08812 0.00000 0.00001 -0.00005 -0.00003 2.08808 A55 2.09955 0.00000 0.00001 -0.00004 -0.00003 2.09952 A56 2.09548 0.00000 -0.00003 0.00009 0.00006 2.09554 A57 2.09187 0.00000 0.00001 -0.00005 -0.00003 2.09183 A58 2.09322 0.00001 0.00002 -0.00005 -0.00003 2.09319 A59 2.09809 -0.00001 -0.00003 0.00009 0.00006 2.09815 A60 2.08823 0.00000 0.00002 -0.00008 -0.00006 2.08818 A61 2.09526 0.00000 -0.00003 0.00009 0.00007 2.09532 A62 2.09969 0.00000 0.00000 -0.00002 -0.00001 2.09968 A63 2.10620 0.00001 0.00000 0.00003 0.00003 2.10623 A64 2.08510 -0.00001 -0.00001 0.00001 0.00000 2.08510 A65 2.09187 0.00000 0.00001 -0.00004 -0.00003 2.09184 A66 2.09899 0.00000 -0.00001 0.00004 0.00004 2.09903 A67 2.13987 -0.00001 0.00000 -0.00001 -0.00001 2.13986 A68 2.04389 0.00000 0.00001 -0.00003 -0.00002 2.04387 A69 2.09308 0.00000 -0.00001 0.00003 0.00002 2.09310 A70 2.08858 0.00000 0.00001 0.00002 0.00002 2.08861 A71 2.10151 -0.00001 0.00000 -0.00005 -0.00004 2.10147 A72 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 A73 2.07595 0.00000 -0.00001 0.00005 0.00004 2.07599 A74 2.13796 0.00000 0.00001 -0.00004 -0.00003 2.13793 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-3.13591 0.00000 0.00013 -0.00017 -0.00004 -3.13595 D28 0.01507 0.00000 0.00003 -0.00008 -0.00005 0.01502 D29 -3.13653 0.00000 -0.00006 0.00013 0.00006 -3.13647 D30 0.94741 0.00000 -0.00037 0.00152 0.00115 0.94855 D31 3.07001 0.00001 -0.00039 0.00163 0.00124 3.07125 D32 -1.09697 0.00000 -0.00038 0.00150 0.00112 -1.09585 D33 3.07249 -0.00001 -0.00036 0.00139 0.00103 3.07352 D34 -1.08809 0.00000 -0.00038 0.00149 0.00112 -1.08698 D35 1.02811 0.00000 -0.00036 0.00137 0.00100 1.02911 D36 -1.11552 0.00000 -0.00032 0.00131 0.00099 -1.11452 D37 1.00709 0.00001 -0.00034 0.00142 0.00108 1.00817 D38 3.12329 0.00000 -0.00033 0.00129 0.00097 3.12425 D39 -1.04051 0.00000 -0.00008 0.00017 0.00009 -1.04041 D40 1.09114 0.00000 -0.00010 0.00036 0.00026 1.09140 D41 -3.12894 0.00000 -0.00009 0.00022 0.00013 -3.12880 D42 3.12935 0.00000 -0.00006 0.00013 0.00007 3.12943 D43 -1.02218 0.00000 -0.00008 0.00032 0.00023 -1.02195 D44 1.04092 0.00000 -0.00007 0.00018 0.00011 1.04104 D45 1.02489 0.00000 -0.00010 0.00035 0.00025 1.02514 D46 -3.12664 0.00001 -0.00013 0.00054 0.00041 -3.12623 D47 -1.06354 0.00000 -0.00011 0.00040 0.00029 -1.06325 D48 -0.02958 0.00000 -0.00010 -0.00009 -0.00019 -0.02977 D49 -3.13888 0.00000 -0.00007 -0.00013 -0.00020 -3.13908 D50 2.04288 0.00000 -0.00009 -0.00014 -0.00024 2.04264 D51 -1.06642 0.00000 -0.00006 -0.00018 -0.00024 -1.06666 D52 -2.13146 -0.00001 -0.00008 -0.00025 -0.00033 -2.13179 D53 1.04242 0.00000 -0.00005 -0.00029 -0.00034 1.04208 D54 1.00566 0.00001 -0.00004 0.00042 0.00038 1.00603 D55 3.10234 0.00001 -0.00005 0.00047 0.00043 3.10277 D56 -1.08972 0.00000 -0.00003 0.00031 0.00028 -1.08945 D57 -1.13295 0.00000 -0.00007 0.00046 0.00039 -1.13255 D58 0.96374 0.00000 -0.00008 0.00052 0.00044 0.96418 D59 3.05486 -0.00001 -0.00006 0.00035 0.00029 3.05515 D60 3.08364 0.00000 -0.00008 0.00047 0.00040 3.08404 D61 -1.10285 0.00000 -0.00008 0.00053 0.00045 -1.10241 D62 0.98826 0.00000 -0.00007 0.00036 0.00029 0.98856 D63 2.37125 -0.00001 0.00027 -0.00151 -0.00124 2.37001 D64 -0.78577 -0.00001 0.00032 -0.00170 -0.00138 -0.78715 D65 -1.76331 0.00000 0.00029 -0.00147 -0.00118 -1.76449 D66 1.36286 0.00000 0.00034 -0.00166 -0.00132 1.36154 D67 0.31113 0.00000 0.00030 -0.00148 -0.00118 0.30994 D68 -2.84589 0.00000 0.00035 -0.00167 -0.00132 -2.84722 D69 -0.01459 0.00000 -0.00021 0.00045 0.00024 -0.01435 D70 3.13787 0.00000 -0.00011 0.00023 0.00012 3.13799 D71 3.10415 0.00000 -0.00002 0.00002 0.00000 3.10415 D72 -0.02658 0.00000 0.00008 -0.00020 -0.00012 -0.02670 D73 2.83100 0.00000 -0.00007 0.00055 0.00048 2.83147 D74 -0.30856 0.00000 -0.00009 0.00058 0.00049 -0.30807 D75 -0.32196 0.00000 -0.00018 0.00078 0.00060 -0.32135 D76 2.82168 0.00000 -0.00019 0.00081 0.00062 2.82229 D77 3.13204 0.00000 -0.00001 0.00009 0.00008 3.13212 D78 -0.02844 0.00000 -0.00003 0.00017 0.00014 -0.02829 D79 -0.01158 0.00000 0.00001 0.00006 0.00007 -0.01151 D80 3.11113 0.00000 -0.00002 0.00014 0.00013 3.11126 D81 -3.13570 0.00000 0.00002 -0.00009 -0.00007 -3.13577 D82 -0.00032 0.00000 0.00002 -0.00012 -0.00009 -0.00041 D83 0.00789 0.00000 0.00000 -0.00006 -0.00006 0.00783 D84 -3.13991 0.00000 0.00001 -0.00009 -0.00008 -3.13999 D85 0.00734 0.00000 -0.00001 -0.00004 -0.00005 0.00729 D86 3.13914 0.00000 -0.00001 0.00004 0.00002 3.13916 D87 -3.11562 0.00000 0.00001 -0.00012 -0.00011 -3.11574 D88 0.01618 0.00000 0.00001 -0.00005 -0.00004 0.01614 D89 3.13834 0.00000 0.00002 0.00008 0.00010 3.13843 D90 0.00068 0.00000 0.00002 0.00002 0.00003 0.00071 D91 0.00651 0.00000 0.00002 0.00000 0.00002 0.00653 D92 -3.13115 0.00000 0.00002 -0.00006 -0.00004 -3.13119 D93 3.14122 0.00000 -0.00001 -0.00008 -0.00009 3.14113 D94 0.00261 0.00000 -0.00001 -0.00003 -0.00004 0.00256 D95 -0.00431 0.00000 -0.00001 -0.00002 -0.00003 -0.00434 D96 3.14026 0.00000 -0.00001 0.00003 0.00002 3.14028 D97 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D98 -3.13540 0.00000 0.00000 0.00006 0.00006 -3.13534 D99 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D100 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D101 -3.10940 0.00000 0.00002 -0.00002 0.00001 -3.10940 D102 0.02653 0.00000 -0.00001 0.00013 0.00012 0.02665 D103 0.00163 0.00000 -0.00001 0.00002 0.00001 0.00164 D104 3.13756 0.00000 -0.00004 0.00017 0.00013 3.13769 D105 -0.02255 0.00000 -0.00003 -0.00009 -0.00012 -0.02267 D106 3.10825 0.00000 -0.00002 0.00006 0.00005 3.10829 D107 -3.13280 0.00000 0.00000 -0.00013 -0.00013 -3.13294 D108 -0.00201 0.00000 0.00002 0.00002 0.00004 -0.00197 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00018 0.00000 0.00000 -0.00008 -0.00008 -0.00025 D111 0.00355 0.00000 0.00003 -0.00015 -0.00012 0.00343 D112 -3.13607 0.00000 0.00003 -0.00023 -0.00019 -3.13626 D113 -3.14061 0.00000 0.00000 0.00001 0.00002 -3.14059 D114 0.00032 0.00000 0.00000 -0.00003 -0.00003 0.00029 D115 -0.00100 0.00000 0.00000 0.00009 0.00009 -0.00091 D116 3.13993 0.00000 0.00000 0.00005 0.00005 3.13998 D117 0.00065 0.00000 0.00001 -0.00004 -0.00004 0.00061 D118 3.14123 0.00000 0.00000 -0.00003 -0.00003 3.14120 D119 -3.14027 0.00000 0.00001 0.00000 0.00000 -3.14027 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13186 0.00000 0.00000 0.00014 0.00014 3.13200 D122 0.00088 0.00000 -0.00001 -0.00001 -0.00003 0.00085 D123 -0.00875 0.00000 0.00000 0.00013 0.00013 -0.00861 D124 -3.13973 0.00000 -0.00001 -0.00002 -0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007622 0.000006 NO RMS Displacement 0.001581 0.000004 NO Predicted change in Energy=-1.959869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993015 7.925543 6.675030 2 9 0 -2.010748 10.810819 2.836382 3 9 0 2.407841 9.475471 -0.003623 4 8 0 1.073185 8.393642 4.466749 5 7 0 1.118413 11.166497 5.086012 6 7 0 2.148126 10.903413 5.922080 7 7 0 2.706729 12.542224 4.467162 8 7 0 -0.510781 7.358165 6.485610 9 7 0 3.789507 4.285630 11.981267 10 6 0 3.071575 11.752863 5.512105 11 6 0 1.471798 12.138821 4.227301 12 6 0 -0.104812 10.395244 5.144094 13 6 0 -0.064729 9.168616 4.191462 14 6 0 -1.364860 8.318012 4.370639 15 6 0 -1.372207 7.102690 3.432121 16 6 0 -1.498586 7.858090 5.798921 17 6 0 -2.209185 7.235046 8.039242 18 6 0 -0.890607 7.007352 7.764670 19 6 0 2.997506 4.746580 11.270400 20 6 0 0.110110 6.430294 8.681398 21 6 0 -0.108133 6.400682 10.064147 22 6 0 0.832900 5.846359 10.916813 23 6 0 2.017660 5.318480 10.390841 24 6 0 2.251607 5.350741 9.011860 25 6 0 1.301181 5.903861 8.167988 26 6 0 0.060357 9.653254 2.749594 27 6 0 1.185768 9.328289 1.994449 28 6 0 1.309809 9.803755 0.699144 29 6 0 0.348078 10.603938 0.104979 30 6 0 -0.780357 10.934421 0.847007 31 6 0 -0.902650 10.458126 2.140977 32 1 0 4.040507 11.809360 5.987551 33 1 0 0.807138 12.516878 3.463921 34 1 0 0.910367 7.951307 5.319070 35 1 0 -2.220106 8.954891 4.134434 36 1 0 -2.757627 7.021031 8.944386 37 1 0 -1.011313 6.828431 10.485212 38 1 0 0.658439 5.828816 11.986416 39 1 0 3.170638 4.942250 8.607451 40 1 0 1.476284 5.925362 7.098880 41 1 0 1.960274 8.709390 2.426933 42 1 0 0.479933 10.958535 -0.909971 43 1 0 -1.564726 11.557240 0.433941 44 1 0 -0.945223 11.045188 4.898555 45 1 0 -0.211855 10.060007 6.176084 46 1 0 -0.491760 6.482551 3.612962 47 1 0 -2.267719 6.499723 3.598766 48 1 0 -1.364094 7.425126 2.388546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901519 0.000000 3 F 8.727882 5.419659 0.000000 4 O 4.650764 4.243994 4.789142 0.000000 5 N 5.471070 3.870270 5.516029 2.841524 0.000000 6 N 5.988821 5.179415 6.100855 3.093935 1.352233 7 N 7.659994 5.283161 5.429754 4.458609 2.190513 8 N 2.553289 5.242860 7.423711 2.767121 4.372247 9 N 9.349210 12.643179 13.133204 8.984551 10.100774 10 C 7.264986 5.820390 6.004191 4.046072 2.083320 11 C 6.608906 3.978237 5.086288 3.773936 1.344499 12 C 4.096939 3.021726 5.801585 2.419273 1.447233 13 C 4.035864 2.884452 4.879190 1.404000 2.488287 14 C 2.848709 2.997532 5.891277 2.441111 3.846072 15 C 3.717602 3.809574 5.632334 2.952449 5.045103 16 C 1.733620 4.213971 7.179527 2.945421 4.278140 17 C 1.718212 6.316271 9.540656 4.987886 5.937237 18 C 2.539785 6.325274 8.793051 4.081000 5.339462 19 C 8.192043 11.532140 12.239841 7.955736 9.110049 20 C 3.986310 7.606001 9.485898 4.748212 6.031177 21 C 4.704664 8.678124 10.823328 6.057909 6.999946 22 C 6.078927 9.900785 11.614939 6.938999 7.898330 23 C 6.760983 10.171711 11.201682 6.741181 7.946645 24 C 6.292570 9.279905 9.915480 5.595173 7.107703 25 C 4.975565 7.967002 8.986452 4.466560 6.101420 26 C 5.264704 2.374229 3.622498 2.358191 2.977958 27 C 6.429446 3.622770 2.346788 2.645470 3.597403 28 C 7.599552 4.075299 1.344368 4.029796 4.597642 29 C 7.842338 3.614889 2.351139 4.943301 5.071546 30 C 6.922070 2.342381 3.607868 4.795176 4.650629 31 C 5.598325 1.354939 4.065005 3.684459 3.641389 32 H 8.063938 6.895261 6.633762 4.773359 3.124848 33 H 6.769988 3.353345 4.882239 4.251766 2.133447 34 H 4.132273 4.782621 5.735553 0.973972 3.230333 35 H 2.848083 2.274475 6.229960 3.357261 4.116116 36 H 2.454288 7.226897 10.619473 6.050489 6.862626 37 H 4.432639 8.681180 11.345179 6.558728 7.246096 38 H 6.777921 10.754908 12.653835 7.955862 8.736017 39 H 7.115119 9.725847 9.761278 5.784188 7.439988 40 H 4.914775 7.361791 7.994788 3.630842 5.625764 41 H 6.572353 4.511392 2.587430 2.246658 3.717097 42 H 8.876522 4.501163 2.595722 5.986630 6.033466 43 H 7.360735 2.554956 4.506274 5.764587 5.384577 44 H 4.132977 2.332987 6.143158 3.360226 2.075680 45 H 3.541148 3.866955 6.737453 2.711075 2.045041 46 H 4.208891 4.652343 5.517693 2.613479 5.167386 47 H 3.467336 4.385523 6.610079 3.937254 5.954542 48 H 4.612781 3.475865 4.914660 3.346234 5.238036 6 7 8 9 10 6 N 0.000000 7 N 2.261532 0.000000 8 N 4.467229 6.426583 0.000000 9 N 9.121564 11.216306 7.624644 0.000000 10 C 1.320001 1.359452 5.752770 9.905809 0.000000 11 C 2.203618 1.321106 5.646703 11.276896 2.087815 12 C 2.437053 3.601738 3.344895 9.961929 3.473902 13 C 3.301710 4.374725 2.956317 9.968939 4.273036 14 C 4.629507 5.867803 2.474644 10.037394 5.725653 15 C 5.747881 6.877321 3.182941 10.376272 6.760003 16 C 4.752649 6.434234 1.302776 8.885258 6.011480 17 C 6.076632 8.067968 2.305105 7.760343 7.394831 18 C 5.273360 7.378969 1.379613 6.862284 6.579727 19 C 8.199546 10.350877 6.482489 1.159773 9.069259 20 C 5.637033 7.864980 2.463318 5.387642 6.866181 21 C 6.520890 8.773154 3.726235 4.831190 7.712164 22 C 7.228483 9.483872 4.870995 3.508627 8.313201 23 C 7.153902 9.367351 5.079779 2.595318 8.143346 24 C 6.355282 8.519322 4.247643 3.509555 7.342193 25 C 5.545894 7.729136 2.868554 4.832343 6.663245 26 C 3.998293 4.277788 4.421702 11.311133 4.594264 27 C 4.339751 4.330937 5.189431 11.486706 4.669983 28 C 5.402878 4.862978 6.540539 12.801754 5.483378 29 C 6.096600 5.324362 7.210071 13.885628 6.162344 30 C 5.859466 5.277340 6.682524 13.749976 6.104946 31 C 4.878756 4.773072 5.351557 12.527863 5.369852 32 H 2.099078 2.151194 6.385564 9.622586 1.080772 33 H 3.231728 2.148390 6.122077 12.214465 3.147451 34 H 3.257392 5.002918 1.931914 8.130898 4.377204 35 H 5.106258 6.103553 3.316528 10.931159 6.142354 36 H 6.947924 8.965952 3.347769 7.718163 8.255325 37 H 6.885470 9.093304 4.065461 5.634882 8.102580 38 H 8.046544 10.286132 5.827937 3.490708 9.101333 39 H 6.617568 8.666996 4.887914 3.492389 7.481673 40 H 5.159188 7.226535 2.525362 5.646009 6.246806 41 H 4.130990 4.405717 4.940120 10.686489 4.473925 42 H 7.032982 6.031605 8.284853 14.888417 6.970698 43 H 6.658260 5.956709 7.440815 14.658951 6.879048 44 H 3.261367 3.970386 4.037527 10.875390 4.124550 45 H 2.519001 4.195229 2.735894 9.113423 3.753338 46 H 5.643141 6.905043 3.003192 9.653198 6.639299 47 H 6.655071 7.874710 3.486778 10.576319 7.730744 48 H 6.076186 6.861264 4.185518 11.332976 6.939820 11 12 13 14 15 11 C 0.000000 12 C 2.523147 0.000000 13 C 3.344296 1.553619 0.000000 14 C 4.760856 2.549676 1.563960 0.000000 15 C 5.838089 3.921486 2.560106 1.535538 0.000000 16 C 5.442226 2.967921 2.521378 1.506453 2.487637 17 C 7.219941 4.774633 4.810696 3.917187 4.684401 18 C 6.665276 4.354618 4.256871 3.669086 4.360276 19 C 10.323674 8.891760 8.890615 8.910222 9.278160 20 C 7.367527 5.317851 5.261986 4.931700 5.495842 21 C 8.336138 6.337464 6.492439 6.137716 6.787817 22 C 9.206130 7.409179 7.554698 7.334276 7.903257 23 C 9.208922 7.603076 7.588952 7.528710 7.943449 24 C 8.341351 6.779331 6.570983 6.589724 6.880032 25 C 7.377862 5.594039 5.323260 5.230274 5.568898 26 C 3.217736 2.512262 1.526271 2.538089 3.003907 27 C 3.600907 3.567108 2.533003 3.629413 3.682856 28 C 4.233989 4.701977 3.806447 4.779242 4.685950 29 C 4.540061 5.063728 4.350851 5.133757 5.127181 30 C 4.236646 4.383153 3.849100 4.427552 4.659964 31 C 3.579872 3.107928 2.563092 3.124919 3.625809 32 H 3.131340 4.460359 5.201194 6.634900 7.614488 33 H 1.080485 2.855865 3.535580 4.813542 5.836435 34 H 4.363765 2.652175 1.924618 2.492118 3.080725 35 H 4.876083 2.751090 2.166698 1.092178 2.154722 36 H 8.144367 5.732797 5.869763 4.953900 5.684287 37 H 8.574820 6.486250 6.781134 6.303321 7.067641 38 H 10.034021 8.261488 8.511084 8.263771 8.883819 39 H 8.594324 7.242828 6.915976 7.065203 7.217270 40 H 6.844930 5.128440 4.620227 4.608707 4.790107 41 H 3.903963 3.806527 2.724901 3.871393 3.833708 42 H 5.363621 6.108267 5.433699 6.185504 6.095221 43 H 4.893699 5.066273 4.698348 5.101973 5.373003 44 H 2.736531 1.090416 2.190153 2.809319 4.228005 45 H 3.309670 1.090342 2.180585 2.761087 4.197793 46 H 6.018834 4.219391 2.780640 2.169169 1.091999 47 H 6.795474 4.716067 3.511046 2.171893 1.092375 48 H 5.800192 4.242693 2.824644 2.173923 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226558 1.365973 0.000000 19 C 7.735206 6.613809 5.702513 0.000000 20 C 3.596551 2.537542 1.474728 4.227869 0.000000 21 C 4.716943 3.034934 2.503579 3.719689 1.400179 22 C 5.972914 4.411706 3.775498 2.453580 2.420844 23 C 6.316592 5.202832 4.266976 1.435545 2.792324 24 C 5.538386 4.939155 3.764752 2.454053 2.420877 25 C 4.155741 3.756501 2.486824 3.720454 1.399775 26 C 3.866692 6.243311 5.749444 10.261892 6.751018 27 C 4.882750 7.242024 6.556946 10.503224 7.366865 28 C 6.138438 8.535727 7.910964 11.839543 8.748480 29 C 6.585652 8.991193 8.552229 12.883894 9.541011 30 C 5.873765 8.213110 7.955381 12.696800 9.080626 31 C 4.527238 6.847249 6.598023 11.453355 7.747659 32 H 6.806590 8.012018 7.108679 8.881397 7.186041 33 H 5.698499 7.611144 7.192611 11.230153 8.047013 34 H 2.458047 4.200472 3.180490 7.074231 3.776127 35 H 2.119925 4.266792 4.328867 9.790575 5.698980 36 H 3.489958 1.079758 2.208547 6.610977 2.939736 37 H 4.822754 2.753725 2.729090 4.584894 2.160983 38 H 6.859724 5.077493 4.648832 2.674911 3.403761 39 H 6.179937 5.875566 4.633427 2.675735 3.403906 40 H 3.778251 4.022715 2.686290 4.594041 2.150755 41 H 4.904969 7.145355 6.286167 9.746108 6.909104 42 H 7.650916 10.059033 9.630141 13.902805 10.613015 43 H 6.516985 8.771391 8.654218 13.587784 9.854501 44 H 3.357747 5.096930 4.951940 9.788666 6.059775 45 H 2.578055 3.929515 3.507564 8.030228 4.422112 46 H 2.772042 4.807052 4.203709 8.592143 5.104314 47 H 2.697667 4.501328 4.416885 9.468372 5.611776 48 H 3.440378 5.716702 5.413080 10.251121 6.539339 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407672 1.399628 0.000000 24 C 2.788916 2.426357 1.399056 0.000000 25 C 2.414210 2.789019 2.407714 1.386135 0.000000 26 C 8.006890 9.043933 9.000553 7.907539 6.704967 27 C 8.681307 9.584202 9.341842 8.136398 7.060639 28 C 10.064529 10.967642 10.702697 9.477213 8.425727 29 C 10.819450 11.822240 11.684285 10.514372 9.381431 30 C 10.293801 11.397015 11.421578 10.345778 9.123382 31 C 8.937043 10.064583 10.149110 9.123802 7.869121 32 H 7.942521 8.375186 8.100148 7.352576 6.865357 33 H 9.044808 10.002103 10.063027 9.177125 8.130456 34 H 5.094853 5.980930 5.820716 4.711535 3.530029 35 H 6.793078 8.061295 8.385987 7.534945 6.162613 36 H 2.942536 4.261714 5.272028 5.280800 4.280746 37 H 1.084435 2.133510 3.385784 3.873109 3.401762 38 H 2.147041 1.083880 2.157264 3.408038 3.872873 39 H 3.872896 3.408164 2.156707 1.083988 2.147719 40 H 3.395454 3.872569 3.390928 2.142617 1.083566 41 H 8.242298 9.030281 8.655946 7.397748 6.423793 42 H 11.897525 12.889210 12.723332 11.533816 10.422740 43 H 11.020554 12.175934 12.283951 11.254586 9.999480 44 H 6.996821 8.149170 8.469892 7.717883 6.493748 45 H 5.340267 6.428129 6.724358 6.023907 4.850825 46 H 6.463099 7.450215 7.320648 6.160776 4.929278 47 H 6.817240 7.974618 8.117394 7.144652 5.828369 48 H 7.844857 8.947101 8.939292 7.825897 6.543691 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405853 1.385376 0.000000 29 C 2.824991 2.428806 1.385009 0.000000 30 C 2.442954 2.786024 2.380979 1.390392 0.000000 31 C 1.394853 2.378969 2.720672 2.393923 1.384258 32 H 5.565496 5.500010 6.280637 7.049235 7.101509 33 H 3.044386 3.531261 3.906111 3.892630 3.445656 34 H 3.197085 3.609021 4.993480 5.877020 5.635323 35 H 2.757898 4.039671 4.998208 5.054842 4.098608 36 H 7.296923 8.317177 9.605811 10.030840 9.208245 37 H 8.304691 9.119732 10.488436 11.128865 10.478907 38 H 10.015134 10.600180 11.984446 12.808851 12.337900 39 H 8.135226 8.179783 9.467747 10.597811 10.570760 40 H 5.900705 6.141623 7.485070 8.489793 8.322801 41 H 2.145851 1.081636 2.146158 3.402933 3.867555 42 H 3.907969 3.404638 2.147431 1.083166 2.162379 43 H 3.410030 3.868930 3.377572 2.162364 1.083402 44 H 2.750763 3.990325 4.925583 4.984545 4.056413 45 H 3.461269 4.469322 5.690167 6.121087 5.430180 46 H 3.332205 3.678574 4.771413 5.476961 5.249089 47 H 4.010709 4.743542 5.667728 5.991120 5.426875 48 H 2.669077 3.206110 3.957488 4.272125 3.877144 31 32 33 34 35 31 C 0.000000 32 H 6.407555 0.000000 33 H 2.985300 4.162206 0.000000 34 H 4.435251 5.012905 4.929166 0.000000 35 H 2.822991 7.125819 4.722451 3.494339 0.000000 36 H 7.844804 8.825282 8.540924 5.240468 5.211947 37 H 9.100151 8.399970 9.217576 5.625186 6.805542 38 H 10.990914 9.120947 10.834445 7.001567 8.928157 39 H 9.425066 7.401200 9.456057 4.997669 8.072750 40 H 7.126436 6.513964 7.557034 2.755438 5.623992 41 H 3.366925 5.158990 4.111207 3.168826 4.522323 42 H 3.386772 7.808802 4.654721 6.930343 6.062245 43 H 2.135501 7.894604 3.965781 6.556929 4.571147 44 H 2.819696 5.160171 2.700891 3.632099 2.564868 45 H 4.113124 4.601996 3.798736 2.537809 3.069640 46 H 4.259198 7.386136 6.174337 2.652170 3.061303 47 H 4.433680 8.584419 6.758630 3.894454 2.513376 48 H 3.077875 7.834798 5.638849 3.746733 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.336847 0.000000 38 H 4.727032 2.457827 0.000000 39 H 6.291199 4.957054 4.302854 0.000000 40 H 4.746829 4.297780 4.956430 2.472475 0.000000 41 H 8.221092 8.792281 10.068575 7.338606 5.460051 42 H 11.094778 12.211952 13.880298 11.576567 9.511427 43 H 9.717401 11.121868 13.084991 11.532044 9.240520 44 H 5.987270 6.999725 8.945393 8.242698 6.075998 45 H 4.835269 5.445254 7.240190 6.598806 4.560335 46 H 5.817920 6.900535 8.477326 6.382054 4.041693 47 H 5.393276 7.007834 8.908714 7.555685 5.157349 48 H 6.714482 8.126285 9.937704 8.087228 5.701254 41 42 43 44 45 41 H 0.000000 42 H 4.287772 0.000000 43 H 4.950544 2.518963 0.000000 44 H 4.472893 5.981433 4.536381 0.000000 45 H 4.538551 7.176218 6.086392 1.772143 0.000000 46 H 3.518231 6.437044 6.083576 4.761935 4.409777 47 H 4.912408 6.910811 6.007395 4.909144 4.852295 48 H 3.564019 5.173551 4.575489 4.424980 4.755597 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774432 1.771311 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320282 0.0729832 0.0655338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4979928328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4555375678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000736 0.000386 -0.000204 Rot= 1.000000 -0.000006 -0.000004 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2210 1158. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543420 A.U. after 8 cycles NFock= 8 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 0.000007690 0.000034909 0.000011485 2 9 -0.000000295 0.000014651 0.000000042 3 9 -0.000005893 0.000002588 -0.000001112 4 8 -0.000028356 -0.000010445 0.000002059 5 7 -0.000063187 0.000012594 0.000008674 6 7 0.000029102 0.000014723 -0.000026241 7 7 -0.000005141 -0.000019164 0.000012448 8 7 -0.000023555 0.000013899 0.000003420 9 7 -0.000052911 -0.000054531 -0.000017143 10 6 0.000037358 0.000002426 0.000024906 11 6 0.000005888 -0.000016300 0.000009054 12 6 0.000011700 -0.000031473 -0.000019935 13 6 -0.000019369 0.000030883 -0.000005744 14 6 0.000012129 -0.000013622 0.000008821 15 6 0.000016911 0.000014443 0.000015025 16 6 0.000036392 -0.000041594 -0.000021982 17 6 -0.000010268 -0.000024827 -0.000012151 18 6 0.000013602 0.000011685 0.000013376 19 6 0.000103191 0.000097441 0.000027489 20 6 0.000010776 -0.000002362 0.000005225 21 6 0.000012790 -0.000002141 -0.000033932 22 6 0.000021699 -0.000017132 -0.000025972 23 6 -0.000047507 -0.000047049 0.000001822 24 6 -0.000017299 -0.000005661 0.000021880 25 6 -0.000029515 0.000019701 0.000011458 26 6 -0.000004713 -0.000023335 0.000000180 27 6 0.000003308 -0.000000267 -0.000002724 28 6 -0.000007706 -0.000001732 0.000013128 29 6 0.000012591 -0.000000010 -0.000006708 30 6 0.000004692 -0.000001977 0.000001466 31 6 -0.000007954 -0.000006592 0.000018770 32 1 0.000007047 0.000003612 -0.000002066 33 1 -0.000000165 0.000002096 -0.000004746 34 1 -0.000000298 0.000019342 -0.000022665 35 1 0.000003573 0.000012138 -0.000007611 36 1 0.000001577 -0.000001193 0.000000443 37 1 -0.000003680 0.000004634 -0.000001960 38 1 0.000007852 -0.000006099 -0.000001543 39 1 -0.000004578 -0.000002954 0.000006494 40 1 -0.000006900 0.000004535 -0.000005015 41 1 -0.000000097 0.000002378 0.000000430 42 1 -0.000000289 0.000000301 0.000002719 43 1 -0.000001836 0.000002020 0.000001543 44 1 -0.000011404 0.000015997 -0.000015428 45 1 0.000012078 -0.000004226 0.000009248 46 1 -0.000006941 0.000002779 -0.000002545 47 1 -0.000012056 -0.000007479 0.000002688 48 1 -0.000000035 0.000002392 0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103191 RMS 0.000020742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000124475 RMS 0.000012923 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 6.89D-08 DEPred=-1.96D-07 R=-3.52D-01 Trust test=-3.52D-01 RLast= 6.20D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00201 0.00296 0.00330 0.00732 0.00901 Eigenvalues --- 0.01082 0.01106 0.01301 0.01616 0.01641 Eigenvalues --- 0.01797 0.01851 0.01977 0.02094 0.02104 Eigenvalues --- 0.02155 0.02162 0.02184 0.02192 0.02196 Eigenvalues --- 0.02208 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02379 0.02456 0.02502 0.02538 0.02887 Eigenvalues --- 0.03443 0.04413 0.04693 0.05077 0.05345 Eigenvalues --- 0.05538 0.05614 0.05729 0.05897 0.06315 Eigenvalues --- 0.06902 0.08175 0.08374 0.09487 0.12645 Eigenvalues --- 0.15114 0.15654 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16025 0.16141 0.16432 0.17462 Eigenvalues --- 0.18621 0.19124 0.20507 0.22013 0.22347 Eigenvalues --- 0.22502 0.22825 0.23249 0.23484 0.23685 Eigenvalues --- 0.24000 0.24471 0.24768 0.24946 0.24977 Eigenvalues --- 0.25009 0.25035 0.25264 0.25700 0.25891 Eigenvalues --- 0.26535 0.28103 0.28927 0.29585 0.30608 Eigenvalues --- 0.31078 0.32754 0.33906 0.34503 0.34585 Eigenvalues --- 0.34602 0.34680 0.34841 0.35015 0.35255 Eigenvalues --- 0.35383 0.35503 0.35541 0.35561 0.35566 Eigenvalues --- 0.35607 0.35793 0.35897 0.36048 0.36420 Eigenvalues --- 0.38024 0.39768 0.40149 0.41986 0.42595 Eigenvalues --- 0.43179 0.43492 0.44636 0.45857 0.46479 Eigenvalues --- 0.46802 0.46951 0.47044 0.47322 0.47568 Eigenvalues --- 0.47836 0.48220 0.49341 0.50370 0.52372 Eigenvalues --- 0.52779 0.53664 0.53985 0.56213 0.60052 Eigenvalues --- 0.64018 0.66222 1.27898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.10517228D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40466 0.52882 0.07448 0.00332 -0.01128 Iteration 1 RMS(Cart)= 0.00045747 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27607 0.00000 0.00003 -0.00001 0.00001 3.27608 R2 3.24695 0.00000 0.00002 -0.00002 0.00000 3.24695 R3 2.56046 0.00000 0.00002 -0.00001 0.00001 2.56047 R4 2.54049 0.00000 -0.00003 0.00001 -0.00002 2.54047 R5 2.65318 -0.00003 -0.00005 0.00001 -0.00004 2.65314 R6 1.84054 -0.00003 -0.00004 0.00000 -0.00004 1.84051 R7 2.55535 0.00004 0.00003 0.00001 0.00004 2.55539 R8 2.54074 -0.00001 0.00001 -0.00002 -0.00001 2.54073 R9 2.73487 0.00000 -0.00006 0.00004 -0.00001 2.73486 R10 2.49444 0.00000 0.00000 -0.00001 0.00000 2.49444 R11 2.56899 -0.00001 -0.00003 0.00003 -0.00001 2.56898 R12 2.49653 0.00001 -0.00002 0.00003 0.00001 2.49654 R13 2.46189 -0.00002 -0.00004 0.00002 -0.00002 2.46187 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19165 -0.00002 -0.00002 0.00001 -0.00001 2.19164 R16 2.04236 0.00000 0.00000 0.00000 0.00001 2.04237 R17 2.04182 0.00001 0.00001 0.00000 0.00001 2.04183 R18 2.93591 -0.00001 -0.00003 0.00000 -0.00003 2.93588 R19 2.06059 0.00002 0.00004 -0.00001 0.00003 2.06062 R20 2.06045 0.00001 0.00001 0.00000 0.00002 2.06046 R21 2.95546 -0.00003 -0.00013 0.00007 -0.00006 2.95540 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90175 -0.00002 0.00001 -0.00004 -0.00003 2.90172 R24 2.84678 -0.00001 0.00002 -0.00004 -0.00002 2.84677 R25 2.06392 0.00000 0.00003 -0.00002 0.00001 2.06393 R26 2.06358 -0.00001 0.00000 -0.00001 -0.00001 2.06357 R27 2.06429 0.00001 0.00001 0.00001 0.00002 2.06431 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06411 R29 2.58131 0.00000 -0.00001 0.00001 0.00000 2.58131 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78683 -0.00001 -0.00003 0.00003 -0.00001 2.78683 R32 2.71279 0.00002 0.00004 -0.00001 0.00003 2.71282 R33 2.64595 -0.00003 -0.00003 -0.00001 -0.00004 2.64592 R34 2.64519 -0.00004 -0.00003 -0.00002 -0.00005 2.64514 R35 2.61838 0.00001 -0.00001 0.00003 0.00002 2.61840 R36 2.04929 0.00000 0.00002 -0.00001 0.00001 2.04929 R37 2.64491 -0.00003 -0.00002 -0.00002 -0.00005 2.64487 R38 2.04824 0.00000 0.00001 -0.00001 0.00000 2.04823 R39 2.64383 -0.00002 -0.00001 -0.00001 -0.00003 2.64381 R40 2.61942 0.00002 -0.00001 0.00003 0.00002 2.61944 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04765 R43 2.63371 0.00000 -0.00001 0.00001 0.00000 2.63371 R44 2.63589 0.00000 0.00002 -0.00003 -0.00001 2.63588 R45 2.61798 -0.00001 0.00000 -0.00002 -0.00001 2.61797 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61729 -0.00001 -0.00002 0.00001 -0.00001 2.61728 R48 2.62746 0.00001 0.00002 -0.00001 0.00001 2.62747 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61587 0.00000 -0.00001 0.00002 0.00001 2.61587 R51 2.04733 0.00000 0.00001 -0.00001 0.00000 2.04734 A1 1.56316 0.00000 0.00001 -0.00002 0.00000 1.56315 A2 1.86166 -0.00001 -0.00012 0.00012 0.00000 1.86166 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11195 0.00002 0.00001 0.00001 0.00002 2.11197 A5 2.25646 0.00001 0.00001 0.00003 0.00004 2.25650 A6 1.78799 0.00003 0.00003 0.00006 0.00009 1.78808 A7 1.78557 0.00002 0.00004 0.00002 0.00006 1.78563 A8 1.95790 0.00001 0.00002 0.00000 0.00002 1.95792 A9 2.00936 -0.00003 -0.00004 -0.00005 -0.00009 2.00927 A10 2.12257 0.00002 0.00003 0.00004 0.00007 2.12264 A11 2.15124 0.00001 0.00001 0.00001 0.00002 2.15126 A12 1.92896 0.00000 0.00000 0.00001 0.00001 1.92897 A13 2.14432 0.00000 0.00006 -0.00006 -0.00001 2.14431 A14 2.20988 0.00000 -0.00005 0.00005 0.00000 2.20988 A15 1.95448 0.00003 0.00003 0.00002 0.00005 1.95453 A16 1.90154 -0.00001 0.00006 -0.00006 0.00000 1.90154 A17 1.85961 -0.00002 -0.00009 0.00001 -0.00008 1.85953 A18 1.93094 -0.00001 -0.00003 0.00000 -0.00003 1.93091 A19 1.91786 -0.00001 -0.00003 0.00002 -0.00001 1.91786 A20 1.89729 0.00001 0.00005 0.00001 0.00005 1.89735 A21 1.91398 0.00001 0.00003 -0.00001 0.00002 1.91400 A22 1.92953 -0.00001 -0.00006 0.00000 -0.00006 1.92947 A23 1.86929 -0.00001 -0.00006 0.00004 -0.00003 1.86926 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90782 0.00001 0.00009 -0.00003 0.00005 1.90787 A26 1.92736 0.00001 0.00001 0.00001 0.00002 1.92738 A27 1.94380 0.00001 -0.00001 0.00002 0.00001 1.94381 A28 1.92673 0.00000 0.00009 -0.00008 0.00000 1.92673 A29 1.88498 -0.00001 -0.00004 -0.00003 -0.00007 1.88491 A30 1.91497 -0.00001 -0.00012 0.00010 -0.00003 1.91495 A31 1.90244 0.00000 0.00004 -0.00001 0.00003 1.90247 A32 1.88974 0.00001 0.00005 0.00001 0.00005 1.88980 A33 1.92239 0.00000 -0.00012 0.00013 0.00001 1.92240 A34 1.92576 0.00000 0.00007 -0.00005 0.00001 1.92577 A35 1.92866 0.00000 0.00007 -0.00008 -0.00002 1.92864 A36 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A37 1.89639 0.00000 -0.00003 0.00002 -0.00001 1.89638 A38 1.89102 0.00000 0.00002 -0.00001 0.00001 1.89103 A39 1.98468 -0.00001 -0.00002 0.00001 -0.00001 1.98467 A40 2.14573 -0.00002 -0.00003 -0.00002 -0.00006 2.14568 A41 2.15267 0.00002 0.00006 0.00001 0.00007 2.15274 A42 1.92597 0.00000 -0.00003 0.00003 0.00001 1.92598 A43 2.11007 0.00000 0.00005 -0.00003 0.00001 2.11009 A44 2.24692 0.00000 -0.00002 0.00000 -0.00001 2.24690 A45 1.99296 0.00000 0.00001 -0.00003 -0.00002 1.99294 A46 2.08174 0.00000 -0.00001 0.00002 0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11343 0.00001 0.00000 0.00003 0.00003 2.11346 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07932 -0.00001 0.00000 -0.00003 -0.00003 2.07929 A51 2.10636 0.00001 0.00000 0.00002 0.00002 2.10637 A52 2.10009 -0.00001 -0.00002 -0.00001 -0.00003 2.10006 A53 2.07659 0.00000 0.00002 -0.00001 0.00001 2.07660 A54 2.08808 0.00001 0.00003 0.00000 0.00003 2.08811 A55 2.09952 0.00000 0.00002 0.00000 0.00002 2.09955 A56 2.09554 -0.00001 -0.00005 0.00000 -0.00005 2.09549 A57 2.09183 0.00001 0.00002 0.00000 0.00003 2.09186 A58 2.09319 0.00001 0.00003 0.00000 0.00003 2.09322 A59 2.09815 -0.00002 -0.00005 -0.00001 -0.00006 2.09810 A60 2.08818 0.00001 0.00004 0.00000 0.00004 2.08821 A61 2.09532 -0.00001 -0.00005 0.00000 -0.00005 2.09528 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10623 0.00000 -0.00002 0.00002 0.00000 2.10623 A64 2.08510 -0.00001 0.00000 -0.00004 -0.00004 2.08506 A65 2.09184 0.00001 0.00002 0.00001 0.00003 2.09188 A66 2.09903 -0.00002 -0.00002 0.00000 -0.00002 2.09900 A67 2.13986 0.00001 0.00001 0.00000 0.00000 2.13986 A68 2.04387 0.00001 0.00002 0.00000 0.00002 2.04389 A69 2.09310 0.00000 -0.00001 0.00001 0.00000 2.09310 A70 2.08861 0.00000 -0.00002 0.00002 0.00000 2.08861 A71 2.10147 0.00000 0.00003 -0.00003 0.00000 2.10147 A72 2.06927 0.00000 0.00001 0.00000 0.00001 2.06928 A73 2.07599 -0.00001 -0.00003 0.00002 -0.00001 2.07597 A74 2.13793 0.00000 0.00002 -0.00002 0.00000 2.13793 A75 2.06228 0.00000 -0.00001 0.00001 0.00000 2.06228 A76 2.10202 0.00000 0.00000 0.00000 -0.00001 2.10201 A77 2.11888 0.00000 0.00002 -0.00001 0.00001 2.11889 A78 2.08150 0.00000 0.00002 -0.00001 0.00001 2.08151 A79 2.11853 0.00000 0.00002 -0.00002 0.00000 2.11853 A80 2.08316 0.00000 -0.00003 0.00002 -0.00001 2.08315 A81 2.08390 0.00002 0.00003 0.00000 0.00003 2.08393 A82 2.05155 0.00000 -0.00001 0.00000 0.00000 2.05155 A83 2.14769 -0.00001 -0.00002 0.00000 -0.00003 2.14766 A84 3.14141 -0.00002 -0.00022 0.00001 -0.00021 3.14119 A85 3.14034 0.00012 0.00175 0.00024 0.00200 3.14234 D1 0.00049 -0.00002 -0.00026 -0.00019 -0.00045 0.00004 D2 3.12788 -0.00001 -0.00013 -0.00009 -0.00022 3.12766 D3 0.00777 0.00002 0.00027 0.00018 0.00045 0.00822 D4 -3.11283 0.00001 0.00008 0.00010 0.00018 -3.11265 D5 1.25658 -0.00001 -0.00040 0.00005 -0.00035 1.25623 D6 -0.85754 0.00000 -0.00038 0.00005 -0.00032 -0.85786 D7 -2.95818 0.00000 -0.00032 0.00002 -0.00029 -2.95848 D8 0.00517 0.00001 0.00014 -0.00007 0.00007 0.00524 D9 3.08637 0.00000 -0.00006 0.00000 -0.00006 3.08631 D10 -0.00633 0.00000 -0.00012 0.00006 -0.00006 -0.00639 D11 -3.14103 0.00000 -0.00014 0.00006 -0.00007 -3.14110 D12 -3.08104 0.00000 0.00010 -0.00001 0.00009 -3.08095 D13 0.06745 0.00000 0.00008 -0.00001 0.00007 0.06752 D14 -1.58719 0.00000 -0.00021 0.00018 -0.00003 -1.58722 D15 2.55425 0.00000 -0.00025 0.00021 -0.00004 2.55421 D16 0.51021 0.00000 -0.00028 0.00023 -0.00006 0.51015 D17 1.48088 0.00000 -0.00045 0.00026 -0.00020 1.48068 D18 -0.66087 0.00000 -0.00049 0.00029 -0.00020 -0.66107 D19 -2.70491 0.00000 -0.00052 0.00030 -0.00022 -2.70513 D20 -0.00253 -0.00001 -0.00011 0.00005 -0.00006 -0.00259 D21 3.13211 0.00000 -0.00007 0.00003 -0.00004 3.13207 D22 -0.00108 0.00000 0.00005 -0.00002 0.00003 -0.00106 D23 -3.13559 0.00000 0.00000 0.00000 0.00001 -3.13559 D24 0.00439 0.00000 0.00005 -0.00003 0.00002 0.00441 D25 3.13877 0.00000 0.00006 -0.00003 0.00004 3.13881 D26 -0.00863 0.00001 0.00017 0.00014 0.00031 -0.00832 D27 -3.13595 0.00000 0.00004 0.00004 0.00008 -3.13587 D28 0.01502 0.00000 0.00005 0.00000 0.00005 0.01507 D29 -3.13647 0.00000 -0.00006 -0.00007 -0.00013 -3.13660 D30 0.94855 0.00000 -0.00083 0.00031 -0.00052 0.94804 D31 3.07125 -0.00001 -0.00089 0.00031 -0.00058 3.07066 D32 -1.09585 0.00000 -0.00082 0.00029 -0.00052 -1.09638 D33 3.07352 0.00000 -0.00075 0.00025 -0.00050 3.07302 D34 -1.08698 -0.00001 -0.00080 0.00024 -0.00056 -1.08754 D35 1.02911 0.00000 -0.00073 0.00023 -0.00051 1.02860 D36 -1.11452 0.00000 -0.00073 0.00027 -0.00045 -1.11498 D37 1.00817 -0.00001 -0.00078 0.00026 -0.00052 1.00765 D38 3.12425 0.00000 -0.00071 0.00025 -0.00046 3.12379 D39 -1.04041 0.00001 -0.00006 0.00016 0.00011 -1.04031 D40 1.09140 0.00000 -0.00016 0.00024 0.00008 1.09148 D41 -3.12880 0.00000 -0.00008 0.00018 0.00010 -3.12870 D42 3.12943 0.00001 -0.00005 0.00017 0.00012 3.12955 D43 -1.02195 0.00000 -0.00016 0.00025 0.00009 -1.02185 D44 1.04104 0.00000 -0.00007 0.00019 0.00012 1.04116 D45 1.02514 0.00000 -0.00017 0.00021 0.00005 1.02519 D46 -3.12623 -0.00001 -0.00027 0.00029 0.00002 -3.12622 D47 -1.06325 -0.00001 -0.00019 0.00023 0.00004 -1.06321 D48 -0.02977 -0.00001 0.00009 -0.00004 0.00006 -0.02971 D49 -3.13908 0.00000 0.00010 0.00010 0.00020 -3.13887 D50 2.04264 0.00000 0.00013 -0.00004 0.00009 2.04274 D51 -1.06666 0.00001 0.00014 0.00009 0.00024 -1.06642 D52 -2.13179 0.00001 0.00020 -0.00006 0.00013 -2.13166 D53 1.04208 0.00001 0.00021 0.00008 0.00028 1.04237 D54 1.00603 0.00000 -0.00025 0.00026 0.00001 1.00605 D55 3.10277 0.00000 -0.00028 0.00031 0.00002 3.10280 D56 -1.08945 0.00000 -0.00018 0.00020 0.00003 -1.08942 D57 -1.13255 0.00000 -0.00027 0.00029 0.00002 -1.13253 D58 0.96418 0.00000 -0.00030 0.00033 0.00004 0.96422 D59 3.05515 0.00000 -0.00019 0.00023 0.00004 3.05519 D60 3.08404 0.00000 -0.00028 0.00023 -0.00005 3.08399 D61 -1.10241 0.00000 -0.00031 0.00028 -0.00003 -1.10244 D62 0.98856 0.00000 -0.00020 0.00017 -0.00003 0.98853 D63 2.37001 -0.00001 0.00071 -0.00104 -0.00033 2.36968 D64 -0.78715 0.00000 0.00086 -0.00093 -0.00008 -0.78723 D65 -1.76449 -0.00001 0.00067 -0.00101 -0.00034 -1.76483 D66 1.36154 0.00000 0.00082 -0.00090 -0.00008 1.36145 D67 0.30994 0.00000 0.00068 -0.00096 -0.00028 0.30966 D68 -2.84722 0.00000 0.00083 -0.00085 -0.00003 -2.84724 D69 -0.01435 -0.00002 -0.00024 -0.00014 -0.00038 -0.01473 D70 3.13799 -0.00001 -0.00012 -0.00007 -0.00019 3.13780 D71 3.10415 0.00000 -0.00002 -0.00006 -0.00008 3.10407 D72 -0.02670 0.00000 0.00010 0.00001 0.00011 -0.02659 D73 2.83147 0.00001 -0.00028 0.00045 0.00017 2.83164 D74 -0.30807 0.00000 -0.00029 0.00043 0.00013 -0.30793 D75 -0.32135 0.00000 -0.00040 0.00038 -0.00003 -0.32138 D76 2.82229 0.00000 -0.00042 0.00035 -0.00006 2.82223 D77 3.13212 0.00000 -0.00005 0.00003 -0.00003 3.13209 D78 -0.02829 0.00000 -0.00010 0.00005 -0.00005 -0.02835 D79 -0.01151 0.00000 -0.00004 0.00005 0.00001 -0.01150 D80 3.11126 0.00000 -0.00009 0.00007 -0.00002 3.11124 D81 -3.13577 0.00000 0.00005 -0.00001 0.00004 -3.13573 D82 -0.00041 0.00000 0.00007 -0.00002 0.00004 -0.00037 D83 0.00783 0.00000 0.00004 -0.00003 0.00000 0.00784 D84 -3.13999 0.00000 0.00005 -0.00005 0.00001 -3.13998 D85 0.00729 0.00000 0.00003 -0.00002 0.00000 0.00729 D86 3.13916 0.00000 -0.00002 -0.00002 -0.00003 3.13913 D87 -3.11574 0.00000 0.00007 -0.00004 0.00003 -3.11571 D88 0.01614 0.00000 0.00003 -0.00004 -0.00001 0.01614 D89 3.13843 -0.00001 -0.00004 -0.00004 -0.00008 3.13835 D90 0.00071 0.00000 -0.00001 -0.00002 -0.00003 0.00068 D91 0.00653 0.00000 0.00000 -0.00004 -0.00005 0.00649 D92 -3.13119 0.00000 0.00003 -0.00003 0.00001 -3.13118 D93 3.14113 0.00001 0.00004 0.00005 0.00010 3.14123 D94 0.00256 0.00000 0.00001 0.00004 0.00005 0.00261 D95 -0.00434 0.00000 0.00001 0.00004 0.00004 -0.00429 D96 3.14028 0.00000 -0.00002 0.00002 0.00000 3.14028 D97 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 D98 -3.13534 0.00000 -0.00004 0.00000 -0.00003 -3.13537 D99 3.13856 0.00000 0.00001 0.00001 0.00002 3.13858 D100 0.00322 0.00000 -0.00001 0.00002 0.00001 0.00324 D101 -3.10940 0.00000 0.00000 0.00009 0.00009 -3.10931 D102 0.02665 0.00000 -0.00008 0.00013 0.00004 0.02669 D103 0.00164 0.00000 -0.00001 -0.00004 -0.00005 0.00159 D104 3.13769 0.00000 -0.00009 0.00000 -0.00010 3.13759 D105 -0.02267 0.00000 0.00008 -0.00012 -0.00004 -0.02271 D106 3.10829 0.00000 -0.00004 -0.00005 -0.00008 3.10821 D107 -3.13294 0.00001 0.00009 0.00002 0.00011 -3.13283 D108 -0.00197 0.00000 -0.00002 0.00008 0.00006 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00025 0.00000 0.00005 -0.00004 0.00002 -0.00024 D111 0.00343 0.00000 0.00009 -0.00004 0.00005 0.00348 D112 -3.13626 0.00000 0.00014 -0.00008 0.00006 -3.13620 D113 -3.14059 0.00000 -0.00001 0.00004 0.00003 -3.14057 D114 0.00029 0.00000 0.00002 -0.00002 0.00000 0.00029 D115 -0.00091 0.00000 -0.00006 0.00007 0.00001 -0.00089 D116 3.13998 0.00000 -0.00003 0.00002 -0.00002 3.13997 D117 0.00061 0.00000 0.00003 -0.00003 -0.00001 0.00060 D118 3.14120 0.00000 0.00002 -0.00005 -0.00003 3.14117 D119 -3.14027 0.00000 0.00000 0.00002 0.00002 -3.14025 D120 0.00032 0.00000 -0.00001 0.00000 0.00000 0.00032 D121 3.13200 -0.00001 -0.00010 0.00002 -0.00008 3.13192 D122 0.00085 0.00000 0.00002 -0.00005 -0.00003 0.00082 D123 -0.00861 0.00000 -0.00009 0.00004 -0.00005 -0.00867 D124 -3.13976 0.00000 0.00002 -0.00003 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000124 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.002761 0.000006 NO RMS Displacement 0.000457 0.000004 NO Predicted change in Energy=-1.861182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992803 7.925948 6.675088 2 9 0 -2.010909 10.811023 2.836245 3 9 0 2.407468 9.475355 -0.003952 4 8 0 1.073107 8.393874 4.466469 5 7 0 1.118302 11.166406 5.086221 6 7 0 2.147647 10.903188 5.922734 7 7 0 2.707243 12.541680 4.467949 8 7 0 -0.510623 7.358385 6.485616 9 7 0 3.788824 4.284354 11.981328 10 6 0 3.071496 11.752388 5.513145 11 6 0 1.472326 12.138535 4.227561 12 6 0 -0.105068 10.395357 5.143806 13 6 0 -0.064880 9.168716 4.191221 14 6 0 -1.364842 8.317941 4.370534 15 6 0 -1.372014 7.102500 3.432194 16 6 0 -1.498448 7.858158 5.798862 17 6 0 -2.209063 7.235103 8.039178 18 6 0 -0.890437 7.007596 7.764687 19 6 0 2.997754 4.746856 11.270441 20 6 0 0.110280 6.430552 8.681419 21 6 0 -0.108006 6.400764 10.064136 22 6 0 0.833033 5.846419 10.916797 23 6 0 2.017853 5.318691 10.390873 24 6 0 2.251814 5.351107 9.011913 25 6 0 1.301394 5.904262 8.168039 26 6 0 0.060089 9.653240 2.749333 27 6 0 1.185469 9.328231 1.994161 28 6 0 1.309482 9.803672 0.698853 29 6 0 0.347765 10.603886 0.104716 30 6 0 -0.780622 10.934440 0.846790 31 6 0 -0.902895 10.458178 2.140777 32 1 0 4.040233 11.808746 5.989012 33 1 0 0.808114 12.516643 3.463809 34 1 0 0.910512 7.951801 5.318948 35 1 0 -2.220158 8.954708 4.134246 36 1 0 -2.757519 7.020999 8.944291 37 1 0 -1.011237 6.828426 10.485193 38 1 0 0.658554 5.828763 11.986394 39 1 0 3.170902 4.942734 8.607527 40 1 0 1.476527 5.925910 7.098937 41 1 0 1.959988 8.709351 2.426647 42 1 0 0.479611 10.958471 -0.910238 43 1 0 -1.564967 11.557313 0.433759 44 1 0 -0.945286 11.045450 4.897926 45 1 0 -0.212502 10.060150 6.175774 46 1 0 -0.491478 6.482516 3.613099 47 1 0 -2.267444 6.499409 3.598917 48 1 0 -1.363948 7.424812 2.388583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901478 0.000000 3 F 8.727724 5.419667 0.000000 4 O 4.650653 4.243984 4.789028 0.000000 5 N 5.470489 3.870485 5.516473 2.841314 0.000000 6 N 5.987839 5.179623 6.101789 3.093865 1.352253 7 N 7.659437 5.283804 5.430481 4.458105 2.190519 8 N 2.553281 5.243041 7.423700 2.767200 4.371810 9 N 9.349217 12.643847 13.133986 8.985343 10.101328 10 C 7.264122 5.820893 6.005346 4.045825 2.083412 11 C 6.608605 3.978816 5.086524 3.773452 1.344495 12 C 4.096562 3.021564 5.801608 2.419259 1.447227 13 C 4.035691 2.884469 4.879140 1.403979 2.488314 14 C 2.848663 2.997817 5.891185 2.441018 3.846032 15 C 3.717713 3.810051 5.632231 2.952286 5.045078 16 C 1.733627 4.214158 7.179426 2.945362 4.277820 17 C 1.718213 6.316405 9.540599 4.987950 5.936872 18 C 2.539791 6.325429 8.793052 4.081116 5.338999 19 C 8.192110 11.532410 12.240060 7.956069 9.109749 20 C 3.986314 7.606184 9.485967 4.748418 6.030743 21 C 4.704666 8.678354 10.823453 6.058167 6.999629 22 C 6.078944 9.901042 11.615111 6.939301 7.898054 23 C 6.761030 10.171973 11.201877 6.741503 7.946338 24 C 6.292580 9.280106 9.915618 5.595430 7.107292 25 C 4.975565 7.967162 8.986520 4.466755 6.100924 26 C 5.264527 2.374247 3.622487 2.358127 2.978344 27 C 6.429263 3.622791 2.346782 2.645365 3.597810 28 C 7.599400 4.075315 1.344359 4.029682 4.598107 29 C 7.842228 3.614901 2.351120 4.943194 5.072037 30 C 6.921982 2.342386 3.607854 4.795088 4.651075 31 C 5.598204 1.354944 4.065010 3.684397 3.641767 32 H 8.062904 6.895774 6.635228 4.773188 3.124950 33 H 6.770064 3.354082 4.881878 4.251208 2.133443 34 H 4.132270 4.782642 5.735447 0.973954 3.229710 35 H 2.848018 2.274751 6.229821 3.357157 4.116209 36 H 2.454297 7.227028 10.619417 6.050568 6.862295 37 H 4.432613 8.681407 11.345305 6.558975 7.245819 38 H 6.777947 10.755193 12.654041 7.956188 8.735799 39 H 7.115134 9.726031 9.761406 5.784416 7.439546 40 H 4.914744 7.361867 7.994763 3.630906 5.625135 41 H 6.572147 4.511410 2.587433 2.246544 3.717377 42 H 8.876431 4.501175 2.595692 5.986516 6.033961 43 H 7.360688 2.554947 4.506260 5.764506 5.384993 44 H 4.133028 2.332603 6.142847 3.360196 2.075688 45 H 3.540368 3.866592 6.737599 2.711270 2.044985 46 H 4.209026 4.652757 5.517611 2.613324 5.167234 47 H 3.467562 4.386056 6.609971 3.937122 5.954511 48 H 4.612855 3.476404 4.914523 3.346033 5.238162 6 7 8 9 10 6 N 0.000000 7 N 2.261461 0.000000 8 N 4.466415 6.425901 0.000000 9 N 9.121896 11.216244 7.624812 0.000000 10 C 1.320000 1.359447 5.751916 9.905730 0.000000 11 C 2.203578 1.321110 5.646303 11.277200 2.087865 12 C 2.437077 3.601746 3.344866 9.962854 3.473975 13 C 3.301788 4.374715 2.956390 9.969644 4.273137 14 C 4.629299 5.867823 2.474674 10.037643 5.725564 15 C 5.747698 6.877340 3.182902 10.376122 6.759926 16 C 4.752006 6.433860 1.302767 8.885393 6.010911 17 C 6.075780 8.067435 2.305093 7.760291 7.393984 18 C 5.272417 7.378202 1.379613 6.862332 6.578708 19 C 8.198846 10.349762 6.482541 1.159768 9.068041 20 C 5.636104 7.864059 2.463320 5.387695 6.865034 21 C 6.520046 8.772331 3.726250 4.831160 7.711072 22 C 7.227710 9.482976 4.871018 3.508557 8.312078 23 C 7.153161 9.366316 5.079820 2.595330 8.142165 24 C 6.354485 8.518178 4.247634 3.509671 7.340957 25 C 5.544979 7.728026 2.868523 4.832452 6.662004 26 C 3.998843 4.278335 4.421752 11.311858 4.594959 27 C 4.340503 4.331476 5.189431 11.487457 4.670855 28 C 5.403738 4.863796 6.540554 12.802510 5.484487 29 C 6.097417 5.325410 7.210132 13.886371 6.163512 30 C 5.860115 5.278372 6.682622 13.750688 6.105957 31 C 4.879246 4.773867 5.351657 12.528559 5.370627 32 H 2.099121 2.151206 6.384561 9.622242 1.080776 33 H 3.231702 2.148398 6.121929 12.214882 3.147500 34 H 3.256647 5.001943 1.932067 8.131554 4.376303 35 H 5.106171 6.103851 3.316580 10.931458 6.142473 36 H 6.947075 8.965444 3.347754 7.717994 8.254467 37 H 6.884639 9.092612 4.065474 5.634830 8.101566 38 H 8.045816 10.285300 5.827973 3.490532 9.100251 39 H 6.616810 8.665741 4.887893 3.492539 7.480406 40 H 5.158212 7.225315 2.525255 5.646164 6.245519 41 H 4.131678 4.405911 4.940067 10.687244 4.474594 42 H 7.033841 6.032727 8.284917 14.889164 6.971945 43 H 6.658846 5.957805 7.440942 14.659651 6.880044 44 H 3.261396 3.970460 4.037839 10.876525 4.124656 45 H 2.518937 4.195184 2.735766 9.114543 3.753317 46 H 5.642849 6.904785 3.003143 9.652987 6.639015 47 H 6.654804 7.874755 3.486731 10.575901 7.730610 48 H 6.076235 6.861538 4.185482 11.332886 6.940027 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344271 1.553602 0.000000 14 C 4.760977 2.549635 1.563929 0.000000 15 C 5.838196 3.921438 2.560073 1.535523 0.000000 16 C 5.442069 2.967825 2.521347 1.506444 2.487594 17 C 7.219743 4.774639 4.810733 3.917167 4.684287 18 C 6.664867 4.354623 4.256952 3.669105 4.360208 19 C 10.323082 8.892059 8.890891 8.910309 9.278041 20 C 7.367027 5.317965 5.262139 4.931729 5.495733 21 C 8.335771 6.337699 6.492654 6.137777 6.787696 22 C 9.205722 7.409474 7.554951 7.334346 7.903117 23 C 9.208382 7.603357 7.589213 7.528785 7.943324 24 C 8.340672 6.779498 6.571171 6.589742 6.879882 25 C 7.377177 5.594108 5.323387 5.230268 5.568762 26 C 3.218115 2.512273 1.526244 2.538060 3.003913 27 C 3.601135 3.567142 2.532960 3.629314 3.682734 28 C 4.234369 4.701983 3.806399 4.779189 4.685926 29 C 4.540665 5.063692 4.350806 5.133788 5.127324 30 C 4.237361 4.383073 3.849063 4.427658 4.660239 31 C 3.580495 3.107838 2.563065 3.125033 3.626073 32 H 3.131392 4.460444 5.201323 6.634759 7.614361 33 H 1.080490 2.855896 3.535514 4.813833 5.836686 34 H 4.362970 2.651989 1.924589 2.492144 3.080759 35 H 4.876463 2.751052 2.166626 1.092186 2.154739 36 H 8.144219 5.732842 5.869810 4.953873 5.684143 37 H 8.574573 6.486490 6.781344 6.303391 7.067536 38 H 10.033691 8.261835 8.511367 8.263865 8.883691 39 H 8.593534 7.242957 6.916138 7.065203 7.217115 40 H 6.844087 5.128346 4.620232 4.608619 4.789943 41 H 3.903897 3.806576 2.724854 3.871227 3.833450 42 H 5.364235 6.108224 5.433652 6.185545 6.095387 43 H 4.894476 5.066162 4.698316 5.102135 5.373379 44 H 2.736617 1.090433 2.190131 2.809533 4.228158 45 H 3.309662 1.090350 2.180572 2.760810 4.197546 46 H 6.018692 4.219325 2.780627 2.169161 1.091994 47 H 6.795646 4.716032 3.511027 2.171898 1.092387 48 H 5.800473 4.242661 2.824586 2.173893 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226566 1.365972 0.000000 19 C 7.735257 6.613878 5.702569 0.000000 20 C 3.596554 2.537544 1.474725 4.227928 0.000000 21 C 4.716979 3.034966 2.503580 3.719722 1.400158 22 C 5.972952 4.411744 3.775511 2.453593 2.420847 23 C 6.316631 5.202877 4.267014 1.435563 2.792365 24 C 5.538363 4.939137 3.764740 2.454077 2.420866 25 C 4.155697 3.756468 2.486798 3.720501 1.399747 26 C 3.866651 6.243308 5.749496 10.262152 6.751139 27 C 4.882650 7.241979 6.556958 10.503463 7.366952 28 C 6.138370 8.535694 7.910985 11.839769 8.748564 29 C 6.585654 8.991205 8.552286 12.884124 9.541119 30 C 5.873824 8.213159 7.955467 12.697040 9.080756 31 C 4.527293 6.847293 6.598108 11.453603 7.747793 32 H 6.805901 8.010936 7.107431 8.879784 7.184605 33 H 5.698613 7.611309 7.192511 11.229764 8.046796 34 H 2.458084 4.200602 3.180657 7.074498 3.776345 35 H 2.119962 4.266809 4.328915 9.790705 5.699043 36 H 3.489959 1.079757 2.208539 6.611042 2.939729 37 H 4.822801 2.753754 2.729075 4.584927 2.160950 38 H 6.859785 5.077552 4.648853 2.674878 3.403765 39 H 6.179896 5.875542 4.633412 2.675717 3.403890 40 H 3.778128 4.022638 2.686222 4.594099 2.150708 41 H 4.904809 7.145272 6.286141 9.746334 6.909162 42 H 7.650928 10.059050 9.630201 13.903027 10.613121 43 H 6.517094 8.771474 8.654329 13.588025 9.854645 44 H 3.358051 5.097386 4.952332 9.789218 6.060224 45 H 2.577691 3.929303 3.507467 8.030720 4.422265 46 H 2.771992 4.806939 4.203636 8.591981 5.104183 47 H 2.697649 4.501175 4.416790 9.468159 5.611608 48 H 3.440332 5.716593 5.413019 10.251015 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407679 1.399604 0.000000 24 C 2.788854 2.426285 1.399042 0.000000 25 C 2.414148 2.788975 2.407737 1.386146 0.000000 26 C 8.007072 9.044158 9.000794 7.907712 6.705076 27 C 8.681454 9.584397 9.342058 8.136550 7.060720 28 C 10.064670 10.967828 10.702901 9.477357 8.425805 29 C 10.819613 11.822440 11.684499 10.514525 9.381527 30 C 10.293984 11.397232 11.421805 10.345941 9.123495 31 C 8.937230 10.064805 10.149344 9.123972 7.869239 32 H 7.941083 8.373682 8.098594 7.351019 6.863842 33 H 9.044753 10.001977 10.062713 9.176635 8.129986 34 H 5.095087 5.981184 5.820988 4.711761 3.530230 35 H 6.793189 8.061417 8.386104 7.534992 6.162632 36 H 2.942561 4.261747 5.272062 5.280770 4.280706 37 H 1.084439 2.133530 3.385791 3.873051 3.401697 38 H 2.147062 1.083878 2.157210 3.407957 3.872826 39 H 3.872829 3.408080 2.156661 1.083983 2.147730 40 H 3.395386 3.872527 3.390958 2.142649 1.083568 41 H 8.242416 9.030452 8.656144 7.397885 6.423850 42 H 11.897684 12.889405 12.723538 11.533963 10.422834 43 H 11.020749 12.176158 12.284182 11.254756 9.999605 44 H 6.997419 8.149795 8.470445 7.718282 6.494076 45 H 5.340542 6.428528 6.724803 6.024252 4.851021 46 H 6.462942 7.450031 7.320482 6.160595 4.929122 47 H 6.817035 7.974379 8.117175 7.144425 5.828180 48 H 7.844755 8.946983 8.939182 7.825758 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393698 0.000000 28 C 2.405843 1.385369 0.000000 29 C 2.824975 2.428795 1.385005 0.000000 30 C 2.442936 2.786015 2.380977 1.390395 0.000000 31 C 1.394849 2.378979 2.720686 2.393936 1.384261 32 H 5.566262 5.501042 6.281966 7.050599 7.102640 33 H 3.044519 3.531039 3.905965 3.892823 3.446192 34 H 3.197035 3.608929 4.993383 5.876943 5.635270 35 H 2.757799 4.039526 4.998101 5.054812 4.098654 36 H 7.296925 8.317138 9.605780 10.030851 9.208293 37 H 8.304868 9.119877 10.488578 11.129029 10.479091 38 H 10.015392 10.600407 11.984665 12.809086 12.338150 39 H 8.135383 8.179922 9.467878 10.597949 10.570909 40 H 5.900707 6.141599 7.485053 8.489799 8.322826 41 H 2.145849 1.081636 2.146152 3.402923 3.867546 42 H 3.907952 3.404622 2.147422 1.083165 2.162386 43 H 3.410013 3.868922 3.377571 2.162369 1.083403 44 H 2.750542 3.990089 4.925261 4.984158 4.056000 45 H 3.461268 4.469442 5.690244 6.121054 5.430029 46 H 3.332238 3.678479 4.771411 5.477114 5.249353 47 H 4.010717 4.743425 5.667709 5.991284 5.427185 48 H 2.669066 3.205948 3.957448 4.272297 3.877485 31 32 33 34 35 31 C 0.000000 32 H 6.408390 0.000000 33 H 2.985841 4.162253 0.000000 34 H 4.435216 5.012002 4.928469 0.000000 35 H 2.823034 7.125881 4.723060 3.494343 0.000000 36 H 7.844848 8.824151 8.541166 5.240607 5.211960 37 H 9.100336 8.398606 9.217683 5.625405 6.805666 38 H 10.991169 9.119460 10.834415 7.001830 8.928312 39 H 9.425221 7.399627 9.455405 4.997859 8.072775 40 H 7.126462 6.512471 7.556367 2.755534 5.623922 41 H 3.366930 5.159856 4.110716 3.168704 4.522136 42 H 3.386785 7.810291 4.654901 6.930260 6.062230 43 H 2.135497 7.895715 3.966489 6.556888 4.571261 44 H 2.819319 5.160279 2.701020 3.632067 2.565094 45 H 4.112940 4.601980 3.798785 2.537804 3.069287 46 H 4.259447 7.385804 6.174295 2.652224 3.061317 47 H 4.433961 8.584194 6.759024 3.894528 2.513425 48 H 3.078196 7.834995 5.639212 3.746722 2.474069 36 37 38 39 40 36 H 0.000000 37 H 2.336870 0.000000 38 H 4.727090 2.457872 0.000000 39 H 6.291166 4.956990 4.302753 0.000000 40 H 4.746757 4.297701 4.956386 2.472526 0.000000 41 H 8.221016 8.792396 10.068778 7.338733 5.459998 42 H 11.094794 12.212115 13.880528 11.576700 9.511435 43 H 9.717484 11.122064 13.085248 11.532198 9.240562 44 H 5.987776 7.000371 8.946089 8.243014 6.076127 45 H 4.835105 5.445467 7.240627 6.599150 4.560372 46 H 5.817776 6.900397 8.477148 6.381870 4.041524 47 H 5.393075 7.007646 8.908480 7.555462 5.157166 48 H 6.714344 8.126203 9.937599 8.087078 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.287756 0.000000 43 H 4.950535 2.518976 0.000000 44 H 4.472717 5.981026 4.535945 0.000000 45 H 4.538758 7.176181 6.086164 1.772198 0.000000 46 H 3.517976 6.437218 6.083926 4.762047 4.409603 47 H 4.912153 6.911008 6.007836 4.909380 4.851995 48 H 3.563712 5.173749 4.575949 4.425054 4.755382 46 47 48 46 H 0.000000 47 H 1.776103 0.000000 48 H 1.774420 1.771322 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320387 0.0729812 0.0655340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4970829577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4546288672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000856 0.000089 -0.000043 Rot= 1.000000 -0.000002 -0.000011 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2414 617. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3097 757. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543438 A.U. after 7 cycles NFock= 7 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 -0.000002084 -0.000005259 0.000000222 2 9 0.000001504 0.000004929 -0.000001279 3 9 0.000000972 -0.000000027 -0.000003614 4 8 -0.000007099 -0.000008803 0.000006256 5 7 -0.000010261 0.000016819 0.000004990 6 7 0.000014220 -0.000008589 0.000003033 7 7 -0.000000923 0.000000339 -0.000003020 8 7 -0.000012981 -0.000000644 -0.000007326 9 7 -0.000007213 0.000004968 -0.000009219 10 6 -0.000007732 -0.000005127 0.000001483 11 6 0.000008809 -0.000010658 0.000003423 12 6 0.000004592 -0.000017942 -0.000006407 13 6 -0.000010979 0.000021099 -0.000004913 14 6 0.000006875 -0.000002671 0.000007956 15 6 0.000006583 0.000009516 0.000009181 16 6 0.000023636 -0.000005260 -0.000001044 17 6 -0.000002312 0.000008754 0.000003055 18 6 0.000002597 -0.000003680 0.000001705 19 6 0.000012251 -0.000017379 0.000011688 20 6 0.000002570 -0.000002048 0.000001420 21 6 0.000004200 -0.000003893 -0.000012124 22 6 0.000007688 -0.000003402 -0.000010373 23 6 -0.000005959 0.000004281 -0.000001839 24 6 -0.000006771 0.000001517 0.000005020 25 6 -0.000008472 0.000003085 0.000003988 26 6 0.000001611 -0.000006574 0.000004035 27 6 0.000004052 -0.000001510 -0.000003342 28 6 -0.000010567 -0.000000864 0.000010348 29 6 0.000005912 0.000002551 -0.000004389 30 6 0.000003210 -0.000000459 0.000000185 31 6 -0.000006736 -0.000001897 0.000009438 32 1 0.000002079 0.000000146 -0.000001963 33 1 0.000001976 0.000002920 -0.000001909 34 1 -0.000001347 0.000007965 -0.000013348 35 1 -0.000001435 0.000005083 -0.000003414 36 1 0.000001032 0.000002860 0.000002496 37 1 -0.000001322 0.000001289 0.000000845 38 1 0.000002494 -0.000001922 -0.000000145 39 1 -0.000001427 -0.000002081 0.000000237 40 1 -0.000002407 0.000000489 -0.000002810 41 1 -0.000001207 0.000001276 -0.000000950 42 1 -0.000001475 0.000000751 0.000001653 43 1 -0.000001042 0.000002009 0.000000894 44 1 -0.000002206 0.000007520 -0.000004454 45 1 0.000006674 -0.000000850 0.000003833 46 1 -0.000004654 0.000002040 -0.000000678 47 1 -0.000005930 -0.000002097 0.000001393 48 1 -0.000000995 0.000001426 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023636 RMS 0.000006417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015014 RMS 0.000003511 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.87D-07 DEPred=-1.86D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.93D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00290 0.00314 0.00755 0.00900 Eigenvalues --- 0.01066 0.01103 0.01305 0.01601 0.01628 Eigenvalues --- 0.01797 0.01867 0.02009 0.02102 0.02106 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02199 Eigenvalues --- 0.02208 0.02217 0.02220 0.02228 0.02242 Eigenvalues --- 0.02251 0.02261 0.02272 0.02278 0.02307 Eigenvalues --- 0.02381 0.02460 0.02510 0.02540 0.02904 Eigenvalues --- 0.03826 0.04404 0.04747 0.05095 0.05427 Eigenvalues --- 0.05551 0.05611 0.05738 0.05913 0.06580 Eigenvalues --- 0.06909 0.08145 0.08370 0.09483 0.12688 Eigenvalues --- 0.15493 0.15711 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16024 0.16080 0.16467 0.17589 Eigenvalues --- 0.18638 0.19206 0.20460 0.22023 0.22311 Eigenvalues --- 0.22491 0.22924 0.23232 0.23479 0.23721 Eigenvalues --- 0.24004 0.24497 0.24743 0.24976 0.24985 Eigenvalues --- 0.25005 0.25050 0.25284 0.25773 0.25905 Eigenvalues --- 0.26541 0.27929 0.28871 0.29556 0.30370 Eigenvalues --- 0.31017 0.32813 0.34239 0.34496 0.34578 Eigenvalues --- 0.34606 0.34660 0.34833 0.35017 0.35254 Eigenvalues --- 0.35404 0.35504 0.35527 0.35560 0.35567 Eigenvalues --- 0.35608 0.35798 0.35902 0.36051 0.36412 Eigenvalues --- 0.38654 0.39875 0.40199 0.41993 0.42597 Eigenvalues --- 0.43167 0.43551 0.44966 0.45859 0.46650 Eigenvalues --- 0.46786 0.46842 0.47034 0.47170 0.47552 Eigenvalues --- 0.47821 0.48221 0.48801 0.50369 0.52298 Eigenvalues --- 0.52981 0.53579 0.54043 0.56160 0.59847 Eigenvalues --- 0.64390 0.66296 1.28293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.00142254D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82960 0.04806 0.07908 0.03389 0.00936 Iteration 1 RMS(Cart)= 0.00029565 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 3.27608 0.00000 0.00001 0.00001 0.00001 3.27609 R2 3.24695 0.00000 0.00001 -0.00001 -0.00001 3.24694 R3 2.56047 0.00000 0.00000 -0.00001 0.00000 2.56047 R4 2.54047 0.00000 -0.00001 0.00001 0.00000 2.54047 R5 2.65314 -0.00001 -0.00001 -0.00001 -0.00002 2.65312 R6 1.84051 -0.00002 -0.00001 -0.00002 -0.00003 1.84048 R7 2.55539 0.00001 0.00000 0.00002 0.00002 2.55541 R8 2.54073 0.00000 0.00000 -0.00001 -0.00001 2.54072 R9 2.73486 0.00000 -0.00002 0.00002 0.00000 2.73486 R10 2.49444 0.00000 0.00000 -0.00001 -0.00001 2.49443 R11 2.56898 0.00000 -0.00001 0.00001 0.00000 2.56899 R12 2.49654 -0.00001 -0.00001 0.00000 -0.00001 2.49653 R13 2.46187 -0.00001 -0.00001 -0.00001 -0.00002 2.46186 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R18 2.93588 -0.00001 -0.00001 -0.00002 -0.00003 2.93586 R19 2.06062 0.00001 0.00001 0.00001 0.00002 2.06064 R20 2.06046 0.00000 0.00000 0.00000 0.00001 2.06047 R21 2.95540 -0.00001 -0.00003 0.00000 -0.00003 2.95537 R22 2.88418 -0.00001 0.00001 -0.00004 -0.00004 2.88414 R23 2.90172 -0.00001 0.00001 -0.00004 -0.00004 2.90168 R24 2.84677 -0.00001 0.00001 -0.00002 -0.00002 2.84675 R25 2.06393 0.00000 0.00001 0.00000 0.00001 2.06394 R26 2.06357 0.00000 0.00000 -0.00001 -0.00001 2.06356 R27 2.06431 0.00001 0.00000 0.00001 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00001 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78683 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71282 0.00001 0.00001 0.00001 0.00002 2.71284 R33 2.64592 -0.00001 0.00000 -0.00002 -0.00002 2.64589 R34 2.64514 -0.00001 0.00000 -0.00002 -0.00002 2.64511 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04929 0.00000 0.00000 0.00000 0.00001 2.04930 R37 2.64487 -0.00001 0.00000 -0.00002 -0.00002 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64381 -0.00001 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00001 0.00001 2.61944 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00001 0.00000 2.63371 R44 2.63588 0.00000 0.00001 -0.00001 0.00000 2.63588 R45 2.61797 -0.00001 0.00000 -0.00002 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61587 0.00000 0.00000 0.00001 0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00001 1.56316 A2 1.86166 -0.00001 -0.00002 -0.00001 -0.00003 1.86163 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91280 A4 2.11197 0.00000 0.00000 -0.00001 -0.00001 2.11196 A5 2.25650 0.00000 0.00000 0.00001 0.00001 2.25651 A6 1.78808 -0.00001 0.00000 0.00000 0.00000 1.78808 A7 1.78563 0.00000 0.00001 -0.00001 0.00000 1.78563 A8 1.95792 0.00000 0.00001 0.00000 0.00000 1.95792 A9 2.00927 0.00000 0.00000 0.00000 0.00000 2.00927 A10 2.12264 0.00000 0.00000 0.00002 0.00002 2.12265 A11 2.15126 0.00000 0.00000 -0.00002 -0.00002 2.15124 A12 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A13 2.14431 0.00000 0.00001 -0.00001 0.00000 2.14432 A14 2.20988 0.00000 -0.00001 0.00000 -0.00001 2.20987 A15 1.95453 0.00001 0.00000 0.00002 0.00002 1.95456 A16 1.90154 0.00000 0.00001 -0.00002 -0.00001 1.90153 A17 1.85953 -0.00001 -0.00001 -0.00004 -0.00005 1.85948 A18 1.93091 0.00000 -0.00001 0.00001 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89735 0.00000 0.00001 0.00003 0.00004 1.89738 A21 1.91400 0.00000 0.00001 0.00000 0.00001 1.91400 A22 1.92947 -0.00001 0.00000 -0.00008 -0.00008 1.92939 A23 1.86926 0.00000 -0.00001 -0.00002 -0.00003 1.86923 A24 1.91528 0.00000 0.00000 0.00001 0.00001 1.91529 A25 1.90787 0.00000 0.00001 0.00004 0.00006 1.90792 A26 1.92738 0.00000 0.00000 0.00004 0.00004 1.92742 A27 1.94381 0.00000 0.00000 -0.00001 -0.00001 1.94379 A28 1.92673 0.00000 0.00003 -0.00005 -0.00002 1.92671 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91495 0.00000 -0.00003 0.00002 -0.00001 1.91493 A31 1.90247 0.00000 0.00001 0.00000 0.00001 1.90248 A32 1.88980 0.00000 0.00001 0.00004 0.00005 1.88984 A33 1.92240 0.00000 -0.00003 0.00005 0.00001 1.92241 A34 1.92577 0.00000 0.00002 -0.00002 0.00000 1.92577 A35 1.92864 0.00000 0.00002 -0.00003 -0.00001 1.92863 A36 1.89889 0.00000 0.00000 -0.00001 -0.00001 1.89888 A37 1.89638 0.00000 -0.00001 0.00001 0.00000 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 -0.00001 0.00000 0.00000 1.98467 A40 2.14568 -0.00001 -0.00001 -0.00002 -0.00002 2.14565 A41 2.15274 0.00001 0.00001 0.00002 0.00003 2.15277 A42 1.92598 0.00000 -0.00001 0.00000 -0.00001 1.92597 A43 2.11009 0.00000 0.00001 -0.00001 0.00001 2.11009 A44 2.24690 0.00000 0.00000 0.00000 0.00000 2.24690 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08174 0.00000 0.00000 -0.00001 -0.00001 2.08173 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11346 0.00000 0.00000 0.00002 0.00002 2.11348 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07929 0.00000 0.00000 -0.00001 -0.00001 2.07928 A51 2.10637 0.00000 0.00000 0.00001 0.00001 2.10638 A52 2.10006 0.00000 0.00000 0.00000 0.00000 2.10005 A53 2.07660 0.00000 0.00001 -0.00001 0.00000 2.07660 A54 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09549 0.00000 -0.00001 -0.00001 -0.00002 2.09547 A57 2.09186 0.00000 0.00000 0.00001 0.00001 2.09187 A58 2.09322 0.00000 0.00000 0.00001 0.00001 2.09324 A59 2.09810 -0.00001 -0.00001 -0.00002 -0.00002 2.09807 A60 2.08821 0.00000 0.00001 0.00001 0.00001 2.08823 A61 2.09528 0.00000 -0.00001 0.00000 -0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10623 0.00000 -0.00001 0.00001 0.00000 2.10623 A64 2.08506 0.00000 0.00000 -0.00002 -0.00002 2.08504 A65 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A66 2.09900 0.00000 0.00000 -0.00002 -0.00002 2.09898 A67 2.13986 0.00000 0.00000 0.00001 0.00001 2.13987 A68 2.04389 0.00000 0.00000 0.00001 0.00001 2.04390 A69 2.09310 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 -0.00001 0.00001 0.00001 2.08861 A71 2.10147 0.00000 0.00001 -0.00001 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07597 0.00000 -0.00001 0.00000 -0.00001 2.07596 A74 2.13793 0.00000 0.00000 0.00000 0.00001 2.13794 A75 2.06228 0.00000 0.00000 0.00000 -0.00001 2.06227 A76 2.10201 0.00000 0.00000 0.00001 0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08151 0.00000 0.00000 0.00001 0.00001 2.08152 A79 2.11853 0.00000 0.00001 -0.00001 -0.00001 2.11852 A80 2.08315 0.00000 -0.00001 0.00000 0.00000 2.08315 A81 2.08393 0.00001 0.00000 0.00002 0.00002 2.08395 A82 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05154 A83 2.14766 0.00000 0.00000 -0.00001 -0.00002 2.14765 A84 3.14119 0.00000 -0.00005 0.00004 0.00000 3.14119 A85 3.14234 -0.00001 -0.00004 -0.00004 -0.00009 3.14225 D1 0.00004 0.00000 0.00001 0.00014 0.00015 0.00020 D2 3.12766 0.00000 0.00000 0.00020 0.00020 3.12786 D3 0.00822 0.00000 -0.00001 -0.00015 -0.00016 0.00806 D4 -3.11265 0.00000 -0.00001 -0.00007 -0.00008 -3.11273 D5 1.25623 0.00000 -0.00010 0.00006 -0.00003 1.25620 D6 -0.85786 0.00000 -0.00010 0.00010 0.00000 -0.85786 D7 -2.95848 0.00000 -0.00009 0.00011 0.00002 -2.95846 D8 0.00524 0.00000 0.00002 0.00011 0.00012 0.00536 D9 3.08631 0.00000 -0.00002 0.00001 -0.00001 3.08630 D10 -0.00639 0.00000 -0.00002 -0.00010 -0.00011 -0.00650 D11 -3.14110 0.00000 -0.00003 -0.00003 -0.00006 -3.14117 D12 -3.08095 0.00000 0.00002 0.00001 0.00003 -3.08091 D13 0.06752 0.00000 0.00001 0.00007 0.00009 0.06761 D14 -1.58722 0.00000 -0.00007 0.00016 0.00009 -1.58714 D15 2.55421 0.00000 -0.00007 0.00015 0.00007 2.55429 D16 0.51015 0.00000 -0.00008 0.00015 0.00006 0.51022 D17 1.48068 0.00000 -0.00012 0.00004 -0.00008 1.48060 D18 -0.66107 0.00000 -0.00012 0.00003 -0.00009 -0.66116 D19 -2.70513 0.00000 -0.00013 0.00003 -0.00010 -2.70523 D20 -0.00259 0.00000 -0.00001 -0.00009 -0.00010 -0.00269 D21 3.13207 0.00000 -0.00001 -0.00004 -0.00005 3.13201 D22 -0.00106 0.00000 0.00000 0.00003 0.00004 -0.00102 D23 -3.13559 0.00000 0.00000 -0.00002 -0.00001 -3.13560 D24 0.00441 0.00000 0.00001 0.00004 0.00005 0.00446 D25 3.13881 0.00000 0.00002 -0.00003 -0.00001 3.13880 D26 -0.00832 0.00000 -0.00001 -0.00009 -0.00010 -0.00842 D27 -3.13587 0.00000 0.00000 -0.00015 -0.00015 -3.13602 D28 0.01507 0.00000 0.00001 -0.00003 -0.00002 0.01504 D29 -3.13660 0.00000 0.00000 0.00001 0.00002 -3.13658 D30 0.94804 0.00000 -0.00013 -0.00014 -0.00027 0.94777 D31 3.07066 -0.00001 -0.00013 -0.00023 -0.00036 3.07031 D32 -1.09638 0.00000 -0.00012 -0.00014 -0.00027 -1.09664 D33 3.07302 0.00000 -0.00011 -0.00015 -0.00026 3.07275 D34 -1.08754 -0.00001 -0.00011 -0.00024 -0.00035 -1.08789 D35 1.02860 0.00000 -0.00011 -0.00015 -0.00026 1.02834 D36 -1.11498 0.00000 -0.00011 -0.00011 -0.00022 -1.11520 D37 1.00765 0.00000 -0.00011 -0.00020 -0.00031 1.00734 D38 3.12379 0.00000 -0.00011 -0.00011 -0.00022 3.12358 D39 -1.04031 0.00000 -0.00002 0.00013 0.00010 -1.04020 D40 1.09148 0.00000 -0.00004 0.00011 0.00006 1.09154 D41 -3.12870 0.00000 -0.00003 0.00013 0.00010 -3.12860 D42 3.12955 0.00000 -0.00003 0.00017 0.00014 3.12969 D43 -1.02185 0.00000 -0.00005 0.00015 0.00010 -1.02175 D44 1.04116 0.00000 -0.00003 0.00017 0.00014 1.04130 D45 1.02519 0.00000 -0.00004 0.00008 0.00004 1.02522 D46 -3.12622 -0.00001 -0.00006 0.00006 0.00000 -3.12622 D47 -1.06321 0.00000 -0.00004 0.00008 0.00004 -1.06317 D48 -0.02971 0.00000 0.00001 -0.00005 -0.00005 -0.02976 D49 -3.13887 0.00000 -0.00001 0.00000 0.00000 -3.13888 D50 2.04274 0.00000 0.00001 -0.00004 -0.00003 2.04271 D51 -1.06642 0.00000 0.00000 0.00002 0.00002 -1.06641 D52 -2.13166 0.00000 0.00002 0.00003 0.00005 -2.13161 D53 1.04237 0.00000 0.00001 0.00009 0.00009 1.04246 D54 1.00605 0.00000 -0.00007 0.00013 0.00006 1.00610 D55 3.10280 0.00000 -0.00008 0.00014 0.00006 3.10285 D56 -1.08942 0.00000 -0.00005 0.00010 0.00005 -1.08937 D57 -1.13253 0.00000 -0.00008 0.00018 0.00010 -1.13243 D58 0.96422 0.00000 -0.00009 0.00019 0.00010 0.96432 D59 3.05519 0.00000 -0.00006 0.00016 0.00010 3.05528 D60 3.08399 0.00000 -0.00007 0.00012 0.00004 3.08404 D61 -1.10244 0.00000 -0.00008 0.00013 0.00005 -1.10240 D62 0.98853 0.00000 -0.00005 0.00010 0.00004 0.98857 D63 2.36968 0.00000 0.00022 -0.00047 -0.00025 2.36943 D64 -0.78723 0.00000 0.00021 -0.00041 -0.00020 -0.78743 D65 -1.76483 0.00000 0.00022 -0.00050 -0.00029 -1.76511 D66 1.36145 0.00000 0.00020 -0.00044 -0.00024 1.36121 D67 0.30966 0.00000 0.00021 -0.00047 -0.00025 0.30941 D68 -2.84724 0.00000 0.00020 -0.00040 -0.00021 -2.84745 D69 -0.01473 0.00000 0.00000 0.00013 0.00013 -0.01459 D70 3.13780 0.00000 0.00000 0.00009 0.00009 3.13789 D71 3.10407 0.00000 0.00001 0.00004 0.00005 3.10412 D72 -0.02659 0.00000 0.00001 0.00000 0.00001 -0.02659 D73 2.83164 0.00000 -0.00010 0.00028 0.00018 2.83182 D74 -0.30793 0.00000 -0.00010 0.00028 0.00018 -0.30776 D75 -0.32138 0.00000 -0.00011 0.00033 0.00022 -0.32116 D76 2.82223 0.00000 -0.00011 0.00032 0.00022 2.82245 D77 3.13209 0.00000 -0.00001 0.00001 0.00000 3.13209 D78 -0.02835 0.00000 -0.00002 0.00002 0.00000 -0.02835 D79 -0.01150 0.00000 -0.00001 0.00001 0.00000 -0.01150 D80 3.11124 0.00000 -0.00002 0.00002 0.00000 3.11124 D81 -3.13573 0.00000 0.00001 -0.00001 0.00000 -3.13573 D82 -0.00037 0.00000 0.00001 -0.00001 0.00001 -0.00036 D83 0.00784 0.00000 0.00001 -0.00001 0.00000 0.00783 D84 -3.13998 0.00000 0.00001 -0.00001 0.00001 -3.13998 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11571 0.00000 0.00001 -0.00002 0.00000 -3.11571 D88 0.01614 0.00000 0.00001 -0.00001 0.00000 0.01614 D89 3.13835 0.00000 0.00001 -0.00001 0.00000 3.13835 D90 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D91 0.00649 0.00000 0.00001 -0.00001 0.00000 0.00649 D92 -3.13118 0.00000 0.00001 -0.00001 0.00000 -3.13118 D93 3.14123 0.00000 -0.00001 0.00001 0.00000 3.14123 D94 0.00261 0.00000 -0.00001 0.00001 0.00000 0.00261 D95 -0.00429 0.00000 -0.00001 0.00001 0.00000 -0.00430 D96 3.14028 0.00000 -0.00001 0.00001 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 -0.00001 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00323 D101 -3.10931 0.00000 -0.00001 0.00005 0.00004 -3.10927 D102 0.02669 0.00000 -0.00003 0.00005 0.00002 0.02671 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13759 0.00000 -0.00002 -0.00001 -0.00002 3.13757 D105 -0.02271 0.00000 0.00001 0.00000 0.00002 -0.02269 D106 3.10821 0.00000 0.00000 -0.00005 -0.00005 3.10816 D107 -3.13283 0.00000 0.00000 0.00006 0.00006 -3.13277 D108 -0.00192 0.00000 -0.00001 0.00001 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 -0.00002 -0.00001 3.13943 D110 -0.00024 0.00000 0.00001 0.00000 0.00001 -0.00023 D111 0.00348 0.00000 0.00002 -0.00001 0.00001 0.00349 D112 -3.13620 0.00000 0.00003 0.00001 0.00004 -3.13616 D113 -3.14057 0.00000 -0.00001 0.00001 0.00001 -3.14056 D114 0.00029 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00089 0.00000 -0.00002 -0.00001 -0.00002 -0.00091 D116 3.13997 0.00000 -0.00001 -0.00001 -0.00001 3.13995 D117 0.00060 0.00000 0.00001 0.00001 0.00002 0.00062 D118 3.14117 0.00000 0.00001 -0.00001 0.00000 3.14117 D119 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D120 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D121 3.13192 0.00000 -0.00001 -0.00006 -0.00007 3.13185 D122 0.00082 0.00000 0.00001 -0.00001 -0.00001 0.00082 D123 -0.00867 0.00000 -0.00001 -0.00004 -0.00005 -0.00872 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001783 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-1.215034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992737 7.926131 6.675083 2 9 0 -2.011075 10.811035 2.836051 3 9 0 2.407455 9.475457 -0.003960 4 8 0 1.072956 8.393922 4.466308 5 7 0 1.118187 11.166238 5.086467 6 7 0 2.147335 10.902776 5.923160 7 7 0 2.707477 12.541299 4.468620 8 7 0 -0.510637 7.358281 6.485485 9 7 0 3.789000 4.284514 11.981194 10 6 0 3.071374 11.751907 5.513867 11 6 0 1.472572 12.138323 4.227909 12 6 0 -0.105285 10.395326 5.143710 13 6 0 -0.065043 9.168738 4.191082 14 6 0 -1.364904 8.317838 4.370419 15 6 0 -1.371897 7.102350 3.432169 16 6 0 -1.498442 7.858113 5.798761 17 6 0 -2.208934 7.235535 8.039257 18 6 0 -0.890379 7.007745 7.764648 19 6 0 2.997886 4.746950 11.270318 20 6 0 0.110346 6.430693 8.681359 21 6 0 -0.107870 6.400947 10.064077 22 6 0 0.833189 5.846591 10.916713 23 6 0 2.017960 5.318801 10.390770 24 6 0 2.251845 5.351179 9.011803 25 6 0 1.301408 5.904347 8.167951 26 6 0 0.059934 9.653238 2.749209 27 6 0 1.185360 9.328265 1.994088 28 6 0 1.309420 9.803722 0.698797 29 6 0 0.347724 10.603928 0.104623 30 6 0 -0.780711 10.934437 0.846645 31 6 0 -0.903046 10.458158 2.140624 32 1 0 4.040010 11.808124 5.989955 33 1 0 0.808599 12.516564 3.464011 34 1 0 0.910352 7.951847 5.318767 35 1 0 -2.220279 8.954505 4.134058 36 1 0 -2.757318 7.021698 8.944478 37 1 0 -1.011067 6.828656 10.485165 38 1 0 0.658764 5.828973 11.986319 39 1 0 3.170898 4.942760 8.607391 40 1 0 1.476485 5.925970 7.098838 41 1 0 1.959887 8.709420 2.426607 42 1 0 0.479614 10.958537 -0.910315 43 1 0 -1.565045 11.557304 0.433584 44 1 0 -0.945372 11.045546 4.897673 45 1 0 -0.212947 10.060077 6.175644 46 1 0 -0.491332 6.482445 3.613173 47 1 0 -2.267297 6.499192 3.598862 48 1 0 -1.363779 7.424603 2.388540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901479 0.000000 3 F 8.727663 5.419671 0.000000 4 O 4.650524 4.243987 4.788936 0.000000 5 N 5.470073 3.870764 5.516647 2.841194 0.000000 6 N 5.987166 5.179868 6.102102 3.093713 1.352263 7 N 7.659028 5.284300 5.430779 4.457847 2.190518 8 N 2.553277 5.243204 7.423651 2.767200 4.371597 9 N 9.349232 12.643970 13.133867 8.985412 10.100923 10 C 7.263500 5.821274 6.005783 4.045630 2.083415 11 C 6.608344 3.979291 5.086607 3.773204 1.344492 12 C 4.096268 3.021611 5.801597 2.419244 1.447227 13 C 4.035558 2.884491 4.879109 1.403970 2.488323 14 C 2.848641 2.997974 5.891176 2.440931 3.846016 15 C 3.717826 3.810282 5.632240 2.952102 5.045038 16 C 1.733633 4.214284 7.179374 2.945269 4.277593 17 C 1.718209 6.316384 9.540526 4.987848 5.936256 18 C 2.539782 6.325507 8.792985 4.081080 5.338544 19 C 8.192127 11.532548 12.239965 7.956149 9.109366 20 C 3.986302 7.606277 9.485888 4.748425 6.030289 21 C 4.704670 8.678446 10.823347 6.058161 6.999130 22 C 6.078950 9.901144 11.614994 6.939316 7.897572 23 C 6.761035 10.172096 11.201782 6.741561 7.945927 24 C 6.292558 9.280217 9.915537 5.595497 7.106923 25 C 4.975535 7.967264 8.986451 4.466804 6.100543 26 C 5.264427 2.374261 3.622485 2.358076 2.978564 27 C 6.429168 3.622804 2.346780 2.645280 3.597981 28 C 7.599335 4.075319 1.344361 4.029589 4.598332 29 C 7.842208 3.614903 2.351112 4.943115 5.072334 30 C 6.921969 2.342383 3.607846 4.795024 4.651411 31 C 5.598150 1.354942 4.065016 3.684353 3.642080 32 H 8.062184 6.896153 6.635781 4.773017 3.124958 33 H 6.770024 3.354657 4.881751 4.250960 2.133444 34 H 4.132114 4.782632 5.735340 0.973938 3.229469 35 H 2.847991 2.274927 6.229808 3.357088 4.116333 36 H 2.454297 7.226952 10.619339 6.050454 6.861560 37 H 4.432628 8.681491 11.345201 6.558951 7.245294 38 H 6.777961 10.755296 12.653915 7.956198 8.735298 39 H 7.115105 9.726143 9.761330 5.784500 7.439235 40 H 4.914688 7.361949 7.994705 3.630955 5.624805 41 H 6.572030 4.511426 2.587428 2.246457 3.717428 42 H 8.876429 4.501172 2.595684 5.986434 6.034261 43 H 7.360709 2.554938 4.506250 5.764452 5.385349 44 H 4.132994 2.332595 6.142689 3.360184 2.075689 45 H 3.539831 3.866534 6.737640 2.711356 2.044949 46 H 4.209103 4.652980 5.517675 2.613155 5.167114 47 H 3.467788 4.386288 6.609976 3.936972 5.954476 48 H 4.612969 3.476662 4.914495 3.345800 5.238205 6 7 8 9 10 6 N 0.000000 7 N 2.261460 0.000000 8 N 4.465924 6.425549 0.000000 9 N 9.121197 11.215300 7.624810 0.000000 10 C 1.319997 1.359449 5.751417 9.904709 0.000000 11 C 2.203578 1.321107 5.646111 11.276594 2.087864 12 C 2.437078 3.601747 3.344893 9.962864 3.473974 13 C 3.301757 4.374707 2.956450 9.969711 4.273129 14 C 4.629118 5.867840 2.474677 10.037645 5.725457 15 C 5.747458 6.877332 3.182768 10.375976 6.759771 16 C 4.751541 6.433604 1.302759 8.885388 6.010492 17 C 6.074834 8.066702 2.305100 7.760322 7.393028 18 C 5.271627 7.377573 1.379615 6.862349 6.577885 19 C 8.198154 10.348880 6.482546 1.159764 9.067059 20 C 5.635292 7.863318 2.463311 5.387716 6.864110 21 C 6.519173 8.771502 3.726262 4.831172 7.710044 22 C 7.226864 9.482087 4.871022 3.508564 8.311015 23 C 7.152416 9.365456 5.079816 2.595338 8.141174 24 C 6.353807 8.517390 4.247593 3.509686 7.340061 25 C 5.544274 7.727303 2.868471 4.832472 6.661149 26 C 3.999069 4.278639 4.421781 11.311882 4.595271 27 C 4.340747 4.331712 5.189402 11.487413 4.671181 28 C 5.404071 4.864201 6.540531 12.802439 5.484961 29 C 6.097809 5.326003 7.210161 13.886335 6.164093 30 C 5.860500 5.279030 6.682690 13.750705 6.106535 31 C 4.879558 4.774402 5.351732 12.528606 5.371086 32 H 2.099127 2.151197 6.383968 9.620949 1.080776 33 H 3.231708 2.148392 6.121893 12.214411 3.147500 34 H 3.256286 5.001547 1.932036 8.131658 4.375904 35 H 5.106144 6.104081 3.316627 10.931504 6.142550 36 H 6.945988 8.964557 3.347762 7.718037 8.253340 37 H 6.883738 9.091791 4.065510 5.634839 8.100526 38 H 8.044950 10.284374 5.827989 3.490524 9.099147 39 H 6.616235 8.664986 4.887835 3.492546 7.479591 40 H 5.157602 7.224678 2.525148 5.646194 6.244786 41 H 4.131807 4.405905 4.939996 10.687169 4.474741 42 H 7.034258 6.033361 8.284945 14.889111 6.972573 43 H 6.659251 5.958541 7.441041 14.659692 6.880664 44 H 3.261418 3.970475 4.038077 10.876677 4.124669 45 H 2.518893 4.195149 2.735749 9.114665 3.753266 46 H 5.642511 6.904627 3.002939 9.652767 6.638730 47 H 6.654539 7.874764 3.486614 10.575774 7.730438 48 H 6.076113 6.861664 4.185357 11.332709 6.940015 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344256 1.553588 0.000000 14 C 4.761058 2.549621 1.563915 0.000000 15 C 5.838255 3.921398 2.560035 1.535504 0.000000 16 C 5.441939 2.967731 2.521310 1.506434 2.487559 17 C 7.219223 4.774286 4.810613 3.917160 4.684403 18 C 6.664450 4.354468 4.256929 3.669102 4.360182 19 C 10.322524 8.892084 8.890969 8.910319 9.277904 20 C 7.366540 5.317873 5.262152 4.931723 5.495650 21 C 8.335235 6.337593 6.492655 6.137781 6.787631 22 C 9.205151 7.409406 7.554972 7.334347 7.903021 23 C 9.207833 7.603349 7.589272 7.528787 7.943193 24 C 8.340158 6.779500 6.571231 6.589718 6.879711 25 C 7.376699 5.594079 5.323432 5.230240 5.568609 26 C 3.218345 2.512295 1.526224 2.538065 3.003932 27 C 3.601232 3.567142 2.532931 3.629291 3.682709 28 C 4.234572 4.701981 3.806364 4.779190 4.685957 29 C 4.541050 5.063707 4.350781 5.133840 5.127447 30 C 4.237873 4.383104 3.849043 4.427736 4.660399 31 C 3.580959 3.107875 2.563051 3.125102 3.626204 32 H 3.131386 4.460449 5.201323 6.634613 7.614153 33 H 1.080493 2.855910 3.535508 4.814040 5.836890 34 H 4.362642 2.651934 1.924550 2.492008 3.080513 35 H 4.876746 2.751101 2.166608 1.092190 2.154734 36 H 8.143577 5.732406 5.869659 4.953869 5.684316 37 H 8.574047 6.486348 6.781329 6.303411 7.067521 38 H 10.033101 8.261759 8.511383 8.263875 8.883612 39 H 8.593038 7.242993 6.916212 7.065167 7.216907 40 H 6.843653 5.128320 4.620270 4.608557 4.789740 41 H 3.903785 3.806555 2.724828 3.871172 3.833356 42 H 5.364625 6.108235 5.433626 6.185603 6.095527 43 H 4.895059 5.066200 4.698303 5.102241 5.373587 44 H 2.736640 1.090443 2.190127 2.809696 4.228288 45 H 3.309645 1.090354 2.180562 2.760659 4.197377 46 H 6.018619 4.219266 2.780624 2.169151 1.091989 47 H 6.795742 4.716005 3.511001 2.171886 1.092395 48 H 5.800630 4.242636 2.824514 2.173871 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431506 0.000000 18 C 2.226562 1.365974 0.000000 19 C 7.735259 6.613908 5.702589 0.000000 20 C 3.596540 2.537543 1.474720 4.227952 0.000000 21 C 4.716984 3.034946 2.503577 3.719737 1.400147 22 C 5.972952 4.411738 3.775511 2.453601 2.420844 23 C 6.316624 5.202895 4.267023 1.435574 2.792379 24 C 5.538322 4.939149 3.764728 2.454090 2.420859 25 C 4.155650 3.756478 2.486779 3.720522 1.399734 26 C 3.866624 6.243209 5.749466 10.262189 6.751130 27 C 4.882590 7.241880 6.556895 10.503435 7.366898 28 C 6.138332 8.535617 7.910932 11.839718 8.748508 29 C 6.585669 8.991162 8.552275 12.884110 9.541103 30 C 5.873871 8.213121 7.955482 12.697076 9.080773 31 C 4.527327 6.847226 6.598117 11.453666 7.747816 32 H 6.805409 8.009838 7.106470 8.878538 7.183500 33 H 5.698654 7.611021 7.192294 11.229350 8.046496 34 H 2.457940 4.200490 3.180612 7.074611 3.776367 35 H 2.119991 4.266798 4.328936 9.790759 5.699069 36 H 3.489970 1.079757 2.208541 6.611080 2.939731 37 H 4.822830 2.753706 2.729075 4.584940 2.160939 38 H 6.859797 5.077539 4.648855 2.674868 3.403761 39 H 6.179841 5.875559 4.633396 2.675716 3.403880 40 H 3.778038 4.022644 2.686185 4.594126 2.150687 41 H 4.904711 7.145155 6.286048 9.746273 6.909075 42 H 7.650951 10.059020 9.630194 13.902998 10.613103 43 H 6.517176 8.771462 8.654373 13.588086 9.854688 44 H 3.358210 5.097286 4.952414 9.789392 6.060338 45 H 2.577438 3.928747 3.507218 8.030845 4.422166 46 H 2.771918 4.807029 4.203561 8.591767 5.104039 47 H 2.697658 4.501413 4.416820 9.468037 5.611564 48 H 3.440302 5.716698 5.412986 10.250850 6.539150 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788826 2.426252 1.399036 0.000000 25 C 2.414119 2.788953 2.407745 1.386150 0.000000 26 C 8.007050 9.044148 9.000815 7.907735 6.705089 27 C 8.681380 9.584327 9.342018 8.136518 7.060685 28 C 10.064594 10.967748 10.702845 9.477308 8.425761 29 C 10.819582 11.822404 11.684481 10.514509 9.381516 30 C 10.293993 11.397241 11.421832 10.345963 9.123516 31 C 8.937246 10.064830 10.149393 9.124016 7.869274 32 H 7.939833 8.372367 8.097356 7.349914 6.862813 33 H 9.044421 10.001595 10.062322 9.176257 8.129657 34 H 5.095099 5.981225 5.821077 4.711856 3.530302 35 H 6.793236 8.061464 8.386147 7.535002 6.162633 36 H 2.942517 4.261729 5.272087 5.280803 4.280739 37 H 1.084442 2.133535 3.385791 3.873026 3.401671 38 H 2.147067 1.083878 2.157189 3.407923 3.872803 39 H 3.872799 3.408044 2.156645 1.083981 2.147732 40 H 3.395354 3.872506 3.390969 2.142663 1.083570 41 H 8.242307 9.030346 8.656071 7.397826 6.423789 42 H 11.897649 12.889361 12.723509 11.533937 10.422817 43 H 11.020788 12.176197 12.284234 11.254798 9.999646 44 H 6.997531 8.149924 8.470600 7.718425 6.494203 45 H 5.340429 6.428499 6.724874 6.024344 4.851047 46 H 6.462805 7.449857 7.320276 6.160357 4.928907 47 H 6.817021 7.974324 8.117066 7.144264 5.828041 48 H 7.844683 8.946873 8.939030 7.825563 6.543393 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405836 1.385362 0.000000 29 C 2.824972 2.428792 1.385003 0.000000 30 C 2.442929 2.786009 2.380971 1.390395 0.000000 31 C 1.394848 2.378985 2.720691 2.393946 1.384265 32 H 5.566595 5.501426 6.282523 7.051255 7.103261 33 H 3.044680 3.530987 3.905987 3.893080 3.446685 34 H 3.196963 3.608829 4.993277 5.876852 5.635194 35 H 2.757791 4.039499 4.998096 5.054858 4.098728 36 H 7.296799 8.317024 9.605689 10.030787 9.208224 37 H 8.304837 9.119799 10.488502 11.129000 10.479101 38 H 10.015379 10.600332 11.984579 12.809046 12.338159 39 H 8.135417 8.179902 9.467835 10.597934 10.570931 40 H 5.900714 6.141567 7.485011 8.489784 8.322835 41 H 2.145853 1.081635 2.146143 3.402916 3.867538 42 H 3.907948 3.404618 2.147422 1.083163 2.162386 43 H 3.410006 3.868917 3.377564 2.162366 1.083404 44 H 2.750465 3.989973 4.925116 4.984020 4.055895 45 H 3.461278 4.469478 5.690270 6.121064 5.430018 46 H 3.332305 3.678509 4.771496 5.477277 5.249537 47 H 4.010726 4.743395 5.667733 5.991403 5.427341 48 H 2.669055 3.205875 3.957453 4.272426 3.877672 31 32 33 34 35 31 C 0.000000 32 H 6.408866 0.000000 33 H 2.986322 4.162247 0.000000 34 H 4.435155 5.011599 4.928196 0.000000 35 H 2.823093 7.125919 4.723487 3.494240 0.000000 36 H 7.844744 8.822854 8.540775 5.240492 5.211937 37 H 9.100346 8.397344 9.217379 5.625395 6.805731 38 H 10.991192 9.118084 10.834023 7.001867 8.928373 39 H 9.425270 7.398618 9.455016 4.997972 8.072769 40 H 7.126484 6.511607 7.556055 2.755601 5.623879 41 H 3.366935 5.160071 4.110476 3.168601 4.522084 42 H 3.386793 7.811015 4.655149 6.930165 6.062283 43 H 2.135499 7.896380 3.967097 6.556823 4.571368 44 H 2.819243 5.160295 2.701055 3.632080 2.565336 45 H 4.112918 4.601934 3.798794 2.537849 3.069161 46 H 4.259601 7.385460 6.174355 2.651964 3.061317 47 H 4.434078 8.583951 6.759296 3.894320 2.513406 48 H 3.078342 7.834946 5.639497 3.746450 2.474071 36 37 38 39 40 36 H 0.000000 37 H 2.336744 0.000000 38 H 4.727050 2.457879 0.000000 39 H 6.291213 4.956963 4.302714 0.000000 40 H 4.746799 4.297671 4.956365 2.472544 0.000000 41 H 8.220892 8.792280 10.068664 7.338690 5.459946 42 H 11.094746 12.212085 13.880479 11.576672 9.511415 43 H 9.717436 11.122108 13.085289 11.532237 9.240587 44 H 5.987581 7.000467 8.946217 8.243160 6.076231 45 H 4.834461 5.445277 7.240585 6.599299 4.560407 46 H 5.817929 6.900309 8.476988 6.381597 4.041266 47 H 5.393398 7.007697 8.908448 7.555250 5.156967 48 H 6.714507 8.126186 9.937509 8.086838 5.700869 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950528 2.518972 0.000000 44 H 4.472603 5.980877 4.535855 0.000000 45 H 4.538807 7.176190 6.086142 1.772232 0.000000 46 H 3.517930 6.437398 6.084147 4.762140 4.409446 47 H 4.912064 6.911148 6.008049 4.909555 4.851810 48 H 3.563560 5.173900 4.576197 4.425160 4.755239 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774416 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320403 0.0729833 0.0655361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5126666632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4702129425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000074 0.000055 -0.000062 Rot= 1.000000 -0.000002 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2953 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 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 -0.000000240 0.000008308 0.000004030 2 9 0.000002122 -0.000001762 0.000001139 3 9 0.000001360 -0.000001051 -0.000002981 4 8 0.000004630 -0.000004498 0.000005505 5 7 0.000000899 0.000002078 -0.000005849 6 7 0.000001917 0.000002671 0.000011090 7 7 0.000002866 0.000000643 -0.000002068 8 7 -0.000007058 0.000003609 -0.000003267 9 7 -0.000003186 -0.000001054 -0.000004805 10 6 -0.000003204 -0.000008591 -0.000006534 11 6 0.000000103 -0.000002485 0.000003490 12 6 0.000003360 -0.000006752 -0.000002323 13 6 -0.000004243 0.000008090 -0.000003521 14 6 0.000001961 0.000001553 0.000002296 15 6 -0.000002535 0.000002973 0.000000516 16 6 0.000002147 -0.000007904 0.000001422 17 6 -0.000001886 -0.000002786 -0.000002890 18 6 0.000001952 0.000001785 0.000003648 19 6 0.000004182 -0.000005646 0.000002515 20 6 -0.000000254 0.000000529 -0.000000147 21 6 0.000001263 -0.000002351 -0.000000449 22 6 -0.000000992 0.000000040 -0.000003336 23 6 -0.000000707 -0.000001026 -0.000001633 24 6 -0.000003375 -0.000000274 -0.000002132 25 6 0.000001975 -0.000001397 -0.000000198 26 6 -0.000000218 0.000002803 0.000002005 27 6 0.000003208 -0.000001632 -0.000002739 28 6 -0.000006681 0.000001160 0.000005055 29 6 0.000000748 0.000001339 -0.000002767 30 6 0.000001763 0.000000472 0.000000411 31 6 -0.000002190 0.000004937 0.000003667 32 1 0.000001811 -0.000001764 -0.000001146 33 1 0.000001972 0.000001643 0.000000169 34 1 0.000004478 -0.000001348 -0.000000124 35 1 -0.000002961 0.000003051 0.000000796 36 1 0.000000446 0.000000808 0.000000595 37 1 0.000000717 -0.000000230 0.000001606 38 1 0.000000321 -0.000001202 0.000000244 39 1 -0.000000219 -0.000002431 -0.000002010 40 1 -0.000000256 -0.000000910 -0.000000881 41 1 -0.000001811 0.000000781 -0.000001064 42 1 -0.000001295 0.000000901 0.000000951 43 1 -0.000000815 0.000002053 0.000001161 44 1 0.000001410 0.000001835 0.000000575 45 1 0.000002250 0.000000696 0.000001100 46 1 -0.000002345 0.000001311 -0.000000217 47 1 -0.000002028 0.000000966 0.000000144 48 1 -0.000001363 0.000000059 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011090 RMS 0.000002991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012107 RMS 0.000001973 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= -8.09D-09 DEPred=-1.22D-08 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.30D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00295 0.00340 0.00717 0.00892 Eigenvalues --- 0.00999 0.01111 0.01302 0.01548 0.01634 Eigenvalues --- 0.01797 0.01872 0.02042 0.02103 0.02110 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02197 Eigenvalues --- 0.02204 0.02217 0.02221 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02275 0.02277 0.02384 Eigenvalues --- 0.02412 0.02461 0.02537 0.02601 0.03017 Eigenvalues --- 0.04216 0.04558 0.04789 0.05095 0.05399 Eigenvalues --- 0.05555 0.05618 0.05914 0.06102 0.06526 Eigenvalues --- 0.06912 0.08351 0.08452 0.09456 0.12671 Eigenvalues --- 0.15608 0.15690 0.15901 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16026 0.16165 0.16853 0.17712 Eigenvalues --- 0.18711 0.19229 0.20584 0.22020 0.22268 Eigenvalues --- 0.22515 0.22888 0.23326 0.23396 0.23731 Eigenvalues --- 0.24002 0.24585 0.24658 0.24967 0.24981 Eigenvalues --- 0.25007 0.25125 0.25342 0.25659 0.25920 Eigenvalues --- 0.27295 0.27910 0.28876 0.29738 0.30138 Eigenvalues --- 0.31059 0.32794 0.34215 0.34511 0.34584 Eigenvalues --- 0.34606 0.34636 0.34837 0.35064 0.35290 Eigenvalues --- 0.35397 0.35503 0.35551 0.35563 0.35573 Eigenvalues --- 0.35608 0.35814 0.35891 0.36055 0.36460 Eigenvalues --- 0.38693 0.39619 0.40182 0.42011 0.42590 Eigenvalues --- 0.43111 0.43616 0.45580 0.45840 0.46649 Eigenvalues --- 0.46802 0.46886 0.47003 0.47135 0.47638 Eigenvalues --- 0.47817 0.48226 0.49428 0.50395 0.52238 Eigenvalues --- 0.52966 0.53489 0.54054 0.56115 0.59718 Eigenvalues --- 0.64213 0.66812 1.28050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.32342766D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78754 0.30449 -0.03786 -0.06187 0.00770 Iteration 1 RMS(Cart)= 0.00018889 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 3.27609 0.00000 0.00000 0.00001 0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 -0.00001 -0.00001 2.56047 R4 2.54047 0.00000 0.00000 0.00001 0.00001 2.54048 R5 2.65312 0.00001 0.00000 0.00001 0.00001 2.65313 R6 1.84048 0.00000 0.00000 -0.00002 -0.00001 1.84047 R7 2.55541 0.00000 0.00000 0.00001 0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 0.00000 2.73486 R10 2.49443 0.00000 0.00000 -0.00001 -0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 0.00000 2.49653 R13 2.46186 -0.00001 0.00000 -0.00002 -0.00001 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19164 0.00000 0.00000 -0.00001 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93586 -0.00001 0.00000 -0.00003 -0.00002 2.93583 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 -0.00002 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84675 0.00000 0.00000 -0.00001 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00001 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 0.00000 2.78681 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64589 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64511 0.00000 0.00000 -0.00001 0.00000 2.64511 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 0.00000 0.00000 1.56316 A2 1.86163 0.00001 0.00001 0.00002 0.00003 1.86166 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11196 0.00000 0.00000 -0.00002 -0.00001 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78808 -0.00001 0.00001 -0.00003 -0.00002 1.78807 A7 1.78563 0.00000 0.00001 -0.00001 -0.00001 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00927 0.00000 -0.00001 0.00003 0.00002 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15124 0.00000 0.00001 -0.00002 -0.00002 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14432 0.00000 -0.00001 0.00001 0.00001 2.14432 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20986 A15 1.95456 0.00000 0.00000 -0.00001 -0.00001 1.95455 A16 1.90153 0.00000 0.00000 -0.00002 -0.00002 1.90151 A17 1.85948 0.00000 0.00001 -0.00002 -0.00001 1.85947 A18 1.93092 0.00000 0.00000 0.00000 -0.00001 1.93091 A19 1.91785 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89738 0.00000 0.00000 0.00002 0.00002 1.89740 A21 1.91400 0.00000 0.00000 0.00001 0.00001 1.91401 A22 1.92939 0.00000 0.00002 -0.00001 0.00001 1.92939 A23 1.86923 0.00000 0.00001 -0.00001 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90792 0.00000 -0.00001 0.00000 -0.00001 1.90791 A26 1.92742 0.00000 -0.00001 0.00001 0.00000 1.92742 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91493 0.00000 0.00001 -0.00001 0.00000 1.91494 A31 1.90248 0.00000 0.00000 -0.00001 -0.00001 1.90247 A32 1.88984 0.00000 -0.00001 0.00001 0.00000 1.88984 A33 1.92241 0.00000 0.00001 0.00000 0.00000 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92863 0.00000 0.00000 0.00001 0.00001 1.92864 A36 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89888 A37 1.89638 0.00000 0.00000 -0.00001 0.00000 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14565 0.00000 0.00000 -0.00001 -0.00001 2.14564 A41 2.15277 0.00000 0.00000 0.00001 0.00001 2.15279 A42 1.92597 0.00000 0.00000 -0.00001 0.00000 1.92597 A43 2.11009 0.00000 0.00000 0.00001 0.00000 2.11009 A44 2.24690 0.00000 0.00000 0.00000 0.00000 2.24690 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08173 0.00000 0.00000 -0.00001 -0.00001 2.08173 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11348 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10005 0.00000 0.00000 0.00001 0.00001 2.10006 A53 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 A54 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00001 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09806 A60 2.08823 0.00000 0.00000 0.00001 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09898 0.00001 0.00000 0.00001 0.00001 2.09900 A67 2.13987 -0.00001 0.00000 -0.00001 -0.00002 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 -0.00001 -0.00001 2.09309 A70 2.08861 0.00000 0.00000 0.00001 0.00001 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07596 A74 2.13794 0.00000 0.00000 0.00001 0.00001 2.13794 A75 2.06227 0.00000 0.00000 -0.00001 -0.00001 2.06227 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 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-0.00001 -0.00001 3.13756 D105 -0.02269 0.00000 -0.00001 0.00000 -0.00002 -0.02271 D106 3.10816 0.00000 0.00000 0.00000 0.00000 3.10816 D107 -3.13277 0.00000 -0.00001 -0.00001 -0.00002 -3.13279 D108 -0.00192 0.00000 0.00001 -0.00001 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D111 0.00349 0.00000 0.00000 0.00001 0.00001 0.00350 D112 -3.13616 0.00000 -0.00001 0.00002 0.00001 -3.13615 D113 -3.14056 0.00000 0.00000 -0.00001 -0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00091 0.00000 0.00001 -0.00002 -0.00001 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 -0.00001 0.00001 0.00001 0.00063 D118 3.14117 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13185 0.00000 0.00001 0.00000 0.00001 3.13187 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00872 0.00000 0.00001 -0.00001 0.00001 -0.00871 D124 -3.13975 0.00000 -0.00001 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001084 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-4.327138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992649 7.926394 6.675184 2 9 0 -2.011079 10.810909 2.836111 3 9 0 2.407520 9.475589 -0.003910 4 8 0 1.073047 8.393948 4.466365 5 7 0 1.118147 11.166371 5.086332 6 7 0 2.147389 10.903063 5.922966 7 7 0 2.707316 12.541406 4.468126 8 7 0 -0.510628 7.358221 6.485543 9 7 0 3.788845 4.284187 11.981216 10 6 0 3.071361 11.752138 5.513417 11 6 0 1.472392 12.138370 4.227623 12 6 0 -0.105239 10.395339 5.143734 13 6 0 -0.064971 9.168748 4.191134 14 6 0 -1.364824 8.317831 4.370473 15 6 0 -1.371800 7.102341 3.432235 16 6 0 -1.498387 7.858118 5.798815 17 6 0 -2.208921 7.235673 8.039336 18 6 0 -0.890386 7.007764 7.764724 19 6 0 2.997764 4.746691 11.270352 20 6 0 0.110301 6.430639 8.681427 21 6 0 -0.107970 6.400758 10.064131 22 6 0 0.833064 5.846337 10.916752 23 6 0 2.017863 5.318613 10.390815 24 6 0 2.251800 5.351127 9.011861 25 6 0 1.301391 5.904360 8.168022 26 6 0 0.059998 9.653244 2.749266 27 6 0 1.185444 9.328330 1.994144 28 6 0 1.309470 9.803794 0.698856 29 6 0 0.347735 10.603953 0.104680 30 6 0 -0.780717 10.934396 0.846705 31 6 0 -0.903026 10.458111 2.140687 32 1 0 4.040051 11.808459 5.989382 33 1 0 0.808323 12.516493 3.463749 34 1 0 0.910492 7.951890 5.318835 35 1 0 -2.220204 8.954491 4.134090 36 1 0 -2.757315 7.021916 8.944570 37 1 0 -1.011189 6.828411 10.485230 38 1 0 0.658593 5.828616 11.986349 39 1 0 3.170876 4.942760 8.607448 40 1 0 1.476515 5.926093 7.098917 41 1 0 1.960007 8.709532 2.426659 42 1 0 0.479601 10.958567 -0.910258 43 1 0 -1.565091 11.557213 0.433642 44 1 0 -0.945407 11.045481 4.897748 45 1 0 -0.212753 10.060125 6.175697 46 1 0 -0.491261 6.482418 3.613283 47 1 0 -2.267221 6.499199 3.598893 48 1 0 -1.363627 7.424578 2.388600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901264 0.000000 3 F 8.727665 5.419670 0.000000 4 O 4.650524 4.243968 4.788959 0.000000 5 N 5.469967 3.870646 5.516502 2.841254 0.000000 6 N 5.987184 5.179770 6.101903 3.093793 1.352268 7 N 7.658918 5.284064 5.430306 4.457830 2.190515 8 N 2.553274 5.243164 7.423735 2.767280 4.371809 9 N 9.349241 12.643978 13.134001 8.985470 10.101313 10 C 7.263486 5.821088 6.005353 4.045617 2.083403 11 C 6.608168 3.979073 5.086329 3.773217 1.344490 12 C 4.096115 3.021597 5.801564 2.419247 1.447225 13 C 4.035498 2.884461 4.879114 1.403977 2.488302 14 C 2.848636 2.997891 5.891199 2.440944 3.846008 15 C 3.717920 3.810186 5.632288 2.952110 5.045018 16 C 1.733638 4.214195 7.179411 2.945303 4.277666 17 C 1.718207 6.316249 9.540575 4.987889 5.936329 18 C 2.539781 6.325431 8.793066 4.081145 5.338726 19 C 8.192138 11.532548 12.240092 7.956208 9.109740 20 C 3.986301 7.606231 9.485991 4.748495 6.030558 21 C 4.704668 8.678452 10.823480 6.058266 6.999494 22 C 6.078948 9.901155 11.615130 6.939409 7.897964 23 C 6.761040 10.172081 11.201901 6.741622 7.946276 24 C 6.292560 9.280154 9.915623 5.595512 7.107181 25 C 4.975537 7.967180 8.986528 4.466817 6.100751 26 C 5.264360 2.374256 3.622486 2.358077 2.978441 27 C 6.429154 3.622804 2.346780 2.645295 3.597854 28 C 7.599299 4.075314 1.344364 4.029602 4.598170 29 C 7.842130 3.614906 2.351109 4.943126 5.072149 30 C 6.921841 2.342387 3.607842 4.795024 4.651229 31 C 5.598015 1.354940 4.065017 3.684347 3.641922 32 H 8.062234 6.895969 6.635284 4.773005 3.124948 33 H 6.769765 3.354396 4.881515 4.250965 2.133447 34 H 4.132171 4.782623 5.735362 0.973932 3.229561 35 H 2.847949 2.274813 6.229801 3.357100 4.116280 36 H 2.454297 7.226798 10.619385 6.050493 6.861612 37 H 4.432629 8.681537 11.345360 6.559091 7.245694 38 H 6.777958 10.755336 12.654070 7.956309 8.735735 39 H 7.115108 9.726056 9.761391 5.784475 7.439442 40 H 4.914690 7.361811 7.994739 3.630899 5.624895 41 H 6.572067 4.511426 2.587427 2.246485 3.717344 42 H 8.876346 4.501175 2.595682 5.986446 6.034071 43 H 7.360544 2.554943 4.506246 5.764450 5.385169 44 H 4.132696 2.332601 6.142714 3.360190 2.075676 45 H 3.539790 3.866586 6.737586 2.711318 2.044943 46 H 4.209186 4.652922 5.517798 2.613189 5.167154 47 H 3.467953 4.386148 6.610015 3.937001 5.954468 48 H 4.613061 3.476593 4.914499 3.345768 5.238127 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 4.466258 6.425772 0.000000 9 N 9.121748 11.215967 7.624800 0.000000 10 C 1.319993 1.359451 5.751712 9.905428 0.000000 11 C 2.203587 1.321104 5.646273 11.277072 2.087856 12 C 2.437072 3.601738 3.344979 9.962994 3.473954 13 C 3.301762 4.374600 2.956507 9.969765 4.273045 14 C 4.629179 5.867746 2.474677 10.037629 5.725428 15 C 5.747515 6.877186 3.182732 10.375902 6.759705 16 C 4.751715 6.433650 1.302751 8.885376 6.010611 17 C 6.075048 8.066829 2.305101 7.760341 7.393247 18 C 5.271954 7.377818 1.379615 6.862353 6.578214 19 C 8.198695 10.349504 6.482538 1.159762 9.067746 20 C 5.635726 7.863706 2.463305 5.387722 6.864584 21 C 6.519711 8.772039 3.726279 4.831175 7.710668 22 C 7.227435 9.482697 4.871028 3.508567 8.311708 23 C 7.152938 9.366020 5.079805 2.595340 8.141812 24 C 6.354225 8.517813 4.247554 3.509692 7.340555 25 C 5.544639 7.727629 2.868425 4.832477 6.661549 26 C 3.998953 4.278347 4.421822 11.311940 4.595019 27 C 4.340596 4.331344 5.189476 11.487502 4.670848 28 C 5.403872 4.863732 6.540591 12.802540 5.484552 29 C 6.097596 5.325505 7.210199 13.886425 6.163676 30 C 5.860308 5.278593 6.682699 13.750764 6.106178 31 C 4.879411 4.774061 5.351735 12.528648 5.370807 32 H 2.099124 2.151189 6.384315 9.621843 1.080775 33 H 3.231719 2.148387 6.121981 12.214812 3.147494 34 H 3.256426 5.001594 1.932158 8.131684 4.375969 35 H 5.106161 6.103932 3.316634 10.931505 6.142478 36 H 6.946187 8.964681 3.347763 7.718069 8.253561 37 H 6.884305 9.092367 4.065557 5.634836 8.101187 38 H 8.045567 10.285062 5.828005 3.490525 9.099913 39 H 6.616584 8.665351 4.887781 3.492552 7.480011 40 H 5.157826 7.224839 2.525065 5.646200 6.245010 41 H 4.131689 4.405601 4.940104 10.687277 4.474443 42 H 7.034029 6.032836 8.284982 14.889210 6.972129 43 H 6.659062 5.958117 7.441031 14.659741 6.880319 44 H 3.261402 3.970485 4.038071 10.876753 4.124662 45 H 2.518867 4.195159 2.735877 9.114730 3.753256 46 H 5.642625 6.904563 3.002879 9.652659 6.638730 47 H 6.654631 7.874633 3.486587 10.575706 7.730409 48 H 6.076087 6.861409 4.185326 11.332622 6.939840 11 12 13 14 15 11 C 0.000000 12 C 2.523160 0.000000 13 C 3.344170 1.553576 0.000000 14 C 4.760958 2.549613 1.563918 0.000000 15 C 5.838121 3.921383 2.560032 1.535499 0.000000 16 C 5.441942 2.967741 2.521323 1.506431 2.487553 17 C 7.219257 4.774252 4.810609 3.917157 4.684434 18 C 6.664602 4.354504 4.256960 3.669101 4.360179 19 C 10.322970 8.892205 8.891022 8.910306 9.277837 20 C 7.366808 5.317949 5.262195 4.931715 5.495619 21 C 8.335620 6.337743 6.492743 6.137800 6.787601 22 C 9.205589 7.409559 7.555053 7.334355 7.902972 23 C 9.208233 7.603458 7.589320 7.528771 7.943131 24 C 8.340449 6.779537 6.571231 6.589673 6.879641 25 C 7.376915 5.594088 5.323421 5.230194 5.568554 26 C 3.218112 2.512267 1.526216 2.538061 3.003930 27 C 3.600985 3.567113 2.532937 3.629314 3.682748 28 C 4.234263 4.701943 3.806360 4.779195 4.685981 29 C 4.540698 5.063672 4.350775 5.133829 5.127446 30 C 4.237529 4.383071 3.849027 4.427701 4.660363 31 C 3.580668 3.107844 2.563031 3.125060 3.626160 32 H 3.131375 4.460433 5.201248 6.634608 7.614111 33 H 1.080495 2.855914 3.535411 4.813884 5.836692 34 H 4.362693 2.651945 1.924573 2.492061 3.080560 35 H 4.876587 2.751091 2.166608 1.092194 2.154727 36 H 8.143593 5.732350 5.869647 4.953866 5.684361 37 H 8.574467 6.486548 6.781457 6.303466 7.067518 38 H 10.033599 8.261948 8.511487 8.263896 8.883566 39 H 8.593284 7.242988 6.916178 7.065100 7.216823 40 H 6.843737 5.128241 4.620194 4.608473 4.789678 41 H 3.903609 3.806532 2.724846 3.871221 3.833430 42 H 5.364270 6.108199 5.433619 6.185590 6.095524 43 H 4.894725 5.066171 4.698284 5.102190 5.373528 44 H 2.736645 1.090447 2.190114 2.809627 4.228226 45 H 3.309654 1.090355 2.180570 2.760740 4.197434 46 H 6.018566 4.219271 2.780648 2.169146 1.091986 47 H 6.795605 4.715995 3.511003 2.171884 1.092398 48 H 5.800417 4.242608 2.824493 2.173873 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431508 0.000000 18 C 2.226559 1.365976 0.000000 19 C 7.735249 6.613930 5.702595 0.000000 20 C 3.596531 2.537549 1.474719 4.227961 0.000000 21 C 4.716999 3.034942 2.503578 3.719743 1.400144 22 C 5.972956 4.411740 3.775510 2.453606 2.420841 23 C 6.316610 5.202911 4.267025 1.435579 2.792382 24 C 5.538283 4.939165 3.764722 2.454096 2.420857 25 C 4.155608 3.756494 2.486773 3.720528 1.399732 26 C 3.866625 6.243195 5.749487 10.262243 6.751166 27 C 4.882622 7.241911 6.556957 10.503522 7.366974 28 C 6.138346 8.535629 7.910982 11.839813 8.748579 29 C 6.585662 8.991138 8.552297 12.884192 9.541149 30 C 5.873834 8.213054 7.955466 12.697127 9.080782 31 C 4.527286 6.847155 6.598093 11.453701 7.747816 32 H 6.805572 8.010140 7.106878 8.879391 7.184079 33 H 5.698588 7.610968 7.192364 11.229717 8.046678 34 H 2.458022 4.200575 3.180708 7.074642 3.776445 35 H 2.119991 4.266779 4.328933 9.790761 5.699067 36 H 3.489973 1.079758 2.208543 6.611115 2.939741 37 H 4.822877 2.753693 2.729087 4.584941 2.160941 38 H 6.859812 5.077535 4.648855 2.674871 3.403757 39 H 6.179786 5.875579 4.633388 2.675718 3.403877 40 H 3.777966 4.022664 2.686174 4.594133 2.150684 41 H 4.904777 7.145234 6.286151 9.746382 6.909189 42 H 7.650940 10.058993 9.630214 13.903087 10.613150 43 H 6.517118 8.771363 8.654332 13.588125 9.854677 44 H 3.358123 5.097125 4.952346 9.789456 6.060323 45 H 2.577543 3.928787 3.507292 8.030910 4.422241 46 H 2.771895 4.807046 4.203540 8.591667 5.103983 47 H 2.697670 4.501480 4.416838 9.467980 5.611548 48 H 3.440302 5.716732 5.412984 10.250772 6.539117 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407680 1.399590 0.000000 24 C 2.788819 2.426243 1.399034 0.000000 25 C 2.414112 2.788945 2.407746 1.386149 0.000000 26 C 8.007129 9.044224 9.000862 7.907737 6.705080 27 C 8.681491 9.584435 9.342100 8.136561 7.060722 28 C 10.064699 10.967854 10.702931 9.477357 8.425800 29 C 10.819666 11.822493 11.684550 10.514538 9.381531 30 C 10.294046 11.397301 11.421869 10.345957 9.123493 31 C 8.937292 10.064879 10.149416 9.123993 7.869236 32 H 7.940585 8.373210 8.098145 7.350535 6.863317 33 H 9.044714 10.001943 10.062639 9.176473 8.129798 34 H 5.095204 5.981306 5.821116 4.711849 3.530304 35 H 6.793266 8.061487 8.386145 7.534965 6.162592 36 H 2.942496 4.261726 5.272114 5.280843 4.280777 37 H 1.084443 2.133530 3.385788 3.873020 3.401669 38 H 2.147065 1.083879 2.157185 3.407915 3.872796 39 H 3.872791 3.408035 2.156642 1.083981 2.147730 40 H 3.395348 3.872499 3.390970 2.142664 1.083571 41 H 8.242447 9.030480 8.656180 7.397900 6.423863 42 H 11.897734 12.889453 12.723584 11.533973 10.422837 43 H 11.020823 12.176241 12.284257 11.254777 9.999605 44 H 6.997590 8.149998 8.470642 7.718402 6.494145 45 H 5.340586 6.428635 6.724939 6.024327 4.851018 46 H 6.462740 7.449771 7.320183 6.160264 4.928833 47 H 6.816990 7.974275 8.117015 7.144218 5.828016 48 H 7.844657 8.946824 8.938960 7.825478 6.543325 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824974 2.428794 1.385003 0.000000 30 C 2.442927 2.786010 2.380966 1.390395 0.000000 31 C 1.394846 2.378989 2.720689 2.393950 1.384267 32 H 5.566339 5.501068 6.282071 7.050797 7.102881 33 H 3.044450 3.530771 3.905703 3.892723 3.446302 34 H 3.196972 3.608845 4.993290 5.876865 5.635200 35 H 2.757773 4.039500 4.998074 5.054817 4.098664 36 H 7.296775 8.317050 9.605695 10.030751 9.208140 37 H 8.304954 9.119942 10.488636 11.129115 10.479188 38 H 10.015478 10.600460 11.984707 12.809158 12.338244 39 H 8.135387 8.179912 9.467857 10.597938 10.570900 40 H 5.900647 6.141552 7.485002 8.489751 8.322761 41 H 2.145857 1.081633 2.146139 3.402916 3.867537 42 H 3.907948 3.404620 2.147425 1.083162 2.162384 43 H 3.410004 3.868918 3.377561 2.162366 1.083405 44 H 2.750479 3.989994 4.925135 4.984041 4.055910 45 H 3.461267 4.469437 5.690225 6.121041 5.430017 46 H 3.332349 3.678610 4.771589 5.477341 5.249557 47 H 4.010712 4.743427 5.667740 5.991370 5.427264 48 H 2.669033 3.205874 3.957442 4.272408 3.877634 31 32 33 34 35 31 C 0.000000 32 H 6.408581 0.000000 33 H 2.985992 4.162235 0.000000 34 H 4.435157 5.011676 4.928224 0.000000 35 H 2.823028 7.125871 4.723261 3.494293 0.000000 36 H 7.844657 8.823169 8.540700 5.240573 5.211914 37 H 9.100430 8.398129 9.217706 5.625540 6.805800 38 H 10.991267 9.119013 10.834429 7.001963 8.928412 39 H 9.425220 7.399160 9.455197 4.997917 8.072711 40 H 7.126391 6.511914 7.556078 2.755527 5.623800 41 H 3.366938 5.159741 4.110339 3.168626 4.522112 42 H 3.386795 7.810516 4.654796 6.930179 6.062237 43 H 2.135500 7.896011 3.966719 6.556827 4.571286 44 H 2.819253 5.160290 2.701074 3.632077 2.565253 45 H 4.112928 4.601927 3.798817 2.537823 3.069274 46 H 4.259604 7.385482 6.174249 2.652012 3.061312 47 H 4.434002 8.583960 6.759073 3.894403 2.513385 48 H 3.078300 7.834780 5.639230 3.746459 2.474084 36 37 38 39 40 36 H 0.000000 37 H 2.336671 0.000000 38 H 4.727030 2.457869 0.000000 39 H 6.291263 4.956957 4.302707 0.000000 40 H 4.746849 4.297669 4.956358 2.472543 0.000000 41 H 8.220970 8.792451 10.068815 7.338728 5.459972 42 H 11.094705 12.212199 13.880595 11.576685 9.511390 43 H 9.717315 11.122176 13.085360 11.532193 9.240497 44 H 5.987391 7.000569 8.946327 8.243111 6.076100 45 H 4.834477 5.445507 7.240759 6.599226 4.560283 46 H 5.817962 6.900267 8.476901 6.381495 4.041198 47 H 5.393486 7.007684 8.908395 7.555199 5.156955 48 H 6.714555 8.126195 9.937467 8.086731 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950528 2.518970 0.000000 44 H 4.472625 5.980898 4.535870 0.000000 45 H 4.538753 7.176163 6.086155 1.772248 0.000000 46 H 3.518072 6.437462 6.084142 4.762105 4.409480 47 H 4.912144 6.911110 6.007937 4.909470 4.851902 48 H 3.563579 5.173880 4.576147 4.425118 4.755283 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774412 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320490 0.0729814 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5172763648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4748218468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000248 0.000034 0.000001 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 6.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3001 2531. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1365 733. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 5 cycles NFock= 5 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 -0.000002721 0.000000610 0.000000177 2 9 0.000000955 0.000001195 0.000000591 3 9 -0.000000136 -0.000000856 -0.000001306 4 8 0.000004047 -0.000000082 0.000001932 5 7 -0.000001698 0.000002218 0.000002112 6 7 0.000003687 -0.000002384 -0.000002579 7 7 0.000003959 -0.000002581 -0.000000225 8 7 -0.000000771 0.000000910 -0.000002380 9 7 0.000000973 -0.000002775 -0.000001428 10 6 0.000002364 0.000002308 0.000001553 11 6 0.000000700 -0.000003643 -0.000001251 12 6 0.000001292 0.000001749 -0.000000498 13 6 -0.000003521 -0.000000266 0.000001274 14 6 0.000000409 0.000003279 -0.000000228 15 6 -0.000004913 -0.000000278 -0.000001453 16 6 -0.000001009 0.000004664 0.000003481 17 6 0.000001720 0.000003713 0.000000143 18 6 -0.000000381 -0.000002369 0.000001104 19 6 -0.000003099 -0.000002739 -0.000003188 20 6 -0.000001188 0.000000618 -0.000001526 21 6 -0.000000306 -0.000001282 0.000002470 22 6 -0.000002049 0.000000209 0.000000346 23 6 0.000002382 -0.000002189 -0.000000568 24 6 -0.000000848 -0.000001350 -0.000003111 25 6 0.000003697 -0.000002191 -0.000001709 26 6 0.000000317 0.000000480 -0.000001845 27 6 -0.000000426 -0.000000716 -0.000000182 28 6 -0.000002443 0.000001616 0.000000785 29 6 -0.000001028 0.000000735 -0.000000450 30 6 -0.000000221 0.000001480 0.000001306 31 6 -0.000000975 0.000002951 -0.000000961 32 1 0.000002373 -0.000002427 -0.000000531 33 1 0.000002180 0.000001092 0.000001329 34 1 -0.000000310 -0.000002186 0.000001262 35 1 -0.000000616 0.000000643 0.000002409 36 1 0.000000191 0.000001244 0.000000359 37 1 0.000001430 -0.000000643 0.000000836 38 1 0.000000190 -0.000001062 -0.000000203 39 1 -0.000000303 -0.000002326 -0.000002167 40 1 -0.000000280 -0.000001624 0.000000088 41 1 -0.000001221 -0.000000245 -0.000000266 42 1 -0.000000852 0.000000982 0.000000529 43 1 -0.000000287 0.000002042 0.000001402 44 1 0.000001193 -0.000000997 0.000002679 45 1 0.000000234 -0.000000411 -0.000000266 46 1 -0.000000552 0.000000291 0.000000042 47 1 -0.000000530 0.000002215 0.000000090 48 1 -0.000001605 0.000000378 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005352 RMS 0.000001031 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= -3.67D-09 DEPred=-4.33D-09 R= 8.49D-01 Trust test= 8.49D-01 RLast= 7.63D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00296 0.00332 0.00669 0.00869 Eigenvalues --- 0.00926 0.01107 0.01337 0.01513 0.01633 Eigenvalues --- 0.01798 0.01871 0.02029 0.02104 0.02111 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02213 0.02218 0.02222 0.02233 0.02243 Eigenvalues --- 0.02253 0.02268 0.02276 0.02285 0.02386 Eigenvalues --- 0.02424 0.02463 0.02540 0.02725 0.03059 Eigenvalues --- 0.04393 0.04695 0.04940 0.05145 0.05532 Eigenvalues --- 0.05571 0.05635 0.05908 0.06156 0.06566 Eigenvalues --- 0.06949 0.08354 0.08448 0.09519 0.12675 Eigenvalues --- 0.15529 0.15671 0.15883 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16030 0.16201 0.16819 0.17789 Eigenvalues --- 0.18789 0.19394 0.20578 0.22020 0.22217 Eigenvalues --- 0.22564 0.22936 0.23244 0.23411 0.23855 Eigenvalues --- 0.24066 0.24446 0.24699 0.24980 0.25007 Eigenvalues --- 0.25028 0.25170 0.25463 0.25897 0.26079 Eigenvalues --- 0.27454 0.28018 0.29158 0.29811 0.30473 Eigenvalues --- 0.31098 0.32828 0.34487 0.34525 0.34591 Eigenvalues --- 0.34631 0.34695 0.34833 0.35063 0.35345 Eigenvalues --- 0.35435 0.35504 0.35559 0.35578 0.35603 Eigenvalues --- 0.35609 0.35812 0.35923 0.36064 0.36470 Eigenvalues --- 0.39211 0.40163 0.40289 0.42068 0.42581 Eigenvalues --- 0.43075 0.43682 0.44960 0.45848 0.46603 Eigenvalues --- 0.46807 0.46989 0.47097 0.47617 0.47740 Eigenvalues --- 0.47819 0.48236 0.50122 0.50764 0.52224 Eigenvalues --- 0.53001 0.53450 0.54109 0.55999 0.59728 Eigenvalues --- 0.63921 0.67100 1.28213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.35369128D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86161 0.11927 0.03173 0.00301 -0.01561 Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54048 R5 2.65313 0.00001 0.00000 0.00001 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 -0.00001 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 -0.00001 0.00000 2.93583 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00001 0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64511 0.00000 0.00000 0.00001 0.00001 2.64512 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 -0.00001 -0.00001 1.56315 A2 1.86166 0.00000 0.00000 0.00001 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D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.641249D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992638 7.926473 6.675210 2 9 0 -2.011083 10.810896 2.836088 3 9 0 2.407508 9.475550 -0.003931 4 8 0 1.073066 8.393989 4.466399 5 7 0 1.118134 11.166409 5.086337 6 7 0 2.147364 10.903110 5.922995 7 7 0 2.707342 12.541397 4.468116 8 7 0 -0.510628 7.358246 6.485550 9 7 0 3.788836 4.284116 11.981183 10 6 0 3.071346 11.752180 5.513459 11 6 0 1.472418 12.138366 4.227598 12 6 0 -0.105253 10.395371 5.143720 13 6 0 -0.064966 9.168769 4.191135 14 6 0 -1.364817 8.317848 4.370483 15 6 0 -1.371789 7.102332 3.432272 16 6 0 -1.498380 7.858170 5.798834 17 6 0 -2.208906 7.235744 8.039357 18 6 0 -0.890380 7.007792 7.764734 19 6 0 2.997750 4.746626 11.270328 20 6 0 0.110305 6.430641 8.681427 21 6 0 -0.107995 6.400683 10.064126 22 6 0 0.833034 5.846244 10.916740 23 6 0 2.017857 5.318574 10.390800 24 6 0 2.251823 5.351160 9.011853 25 6 0 1.301421 5.904413 8.168021 26 6 0 0.060001 9.653244 2.749257 27 6 0 1.185445 9.328323 1.994135 28 6 0 1.309460 9.803768 0.698839 29 6 0 0.347719 10.603910 0.104651 30 6 0 -0.780729 10.934362 0.846677 31 6 0 -0.903029 10.458098 2.140668 32 1 0 4.040027 11.808506 5.989443 33 1 0 0.808374 12.516480 3.463698 34 1 0 0.910508 7.951925 5.318866 35 1 0 -2.220204 8.954494 4.134092 36 1 0 -2.757298 7.022005 8.944596 37 1 0 -1.011233 6.828288 10.485234 38 1 0 0.658537 5.828465 11.986332 39 1 0 3.170917 4.942832 8.607437 40 1 0 1.476570 5.926198 7.098923 41 1 0 1.960013 8.709536 2.426656 42 1 0 0.479576 10.958506 -0.910295 43 1 0 -1.565111 11.557167 0.433608 44 1 0 -0.945423 11.045503 4.897721 45 1 0 -0.212783 10.060161 6.175682 46 1 0 -0.491243 6.482419 3.613332 47 1 0 -2.267202 6.499184 3.598949 48 1 0 -1.363622 7.424533 2.388625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901246 0.000000 3 F 8.727665 5.419668 0.000000 4 O 4.650523 4.243976 4.788983 0.000000 5 N 5.469932 3.870660 5.516550 2.841245 0.000000 6 N 5.987138 5.179786 6.101971 3.093780 1.352271 7 N 7.658888 5.284097 5.430333 4.457786 2.190518 8 N 2.553277 5.243161 7.423736 2.767277 4.371816 9 N 9.349252 12.643998 13.134002 8.985457 10.101362 10 C 7.263443 5.821118 6.005440 4.045603 2.083410 11 C 6.608144 3.979102 5.086336 3.773177 1.344488 12 C 4.096085 3.021592 5.801581 2.419242 1.447228 13 C 4.035491 2.884459 4.879121 1.403985 2.488309 14 C 2.848638 2.997886 5.891198 2.440957 3.846011 15 C 3.717931 3.810194 5.632294 2.952137 5.045035 16 C 1.733639 4.214181 7.179413 2.945305 4.277645 17 C 1.718208 6.316237 9.540570 4.987875 5.936299 18 C 2.539788 6.325435 8.793068 4.081136 5.338729 19 C 8.192148 11.532571 12.240099 7.956200 9.109792 20 C 3.986311 7.606242 9.485993 4.748485 6.030580 21 C 4.704674 8.678495 10.823508 6.058278 6.999566 22 C 6.078955 9.901197 11.615157 6.939418 7.898040 23 C 6.761051 10.172101 11.201907 6.741613 7.946321 24 C 6.292576 9.280149 9.915603 5.595483 7.107183 25 C 4.975555 7.967168 8.986503 4.466782 6.100735 26 C 5.264356 2.374254 3.622487 2.358092 2.978466 27 C 6.429154 3.622802 2.346780 2.645316 3.597890 28 C 7.599295 4.075309 1.344367 4.029623 4.598211 29 C 7.842123 3.614904 2.351110 4.943149 5.072193 30 C 6.921830 2.342385 3.607842 4.795043 4.651263 31 C 5.598005 1.354938 4.065017 3.684362 3.641947 32 H 8.062186 6.895999 6.635385 4.772992 3.124955 33 H 6.769761 3.354437 4.881489 4.250930 2.133448 34 H 4.132174 4.782635 5.735382 0.973933 3.229565 35 H 2.847939 2.274814 6.229804 3.357116 4.116290 36 H 2.454294 7.226784 10.619380 6.050478 6.861576 37 H 4.432636 8.681608 11.345412 6.559124 7.245798 38 H 6.777960 10.755393 12.654111 7.956328 8.735835 39 H 7.115126 9.726036 9.761351 5.784432 7.439420 40 H 4.914718 7.361777 7.994690 3.630839 5.624837 41 H 6.572073 4.511424 2.587427 2.246507 3.717377 42 H 8.876338 4.501172 2.595684 5.986469 6.034118 43 H 7.360527 2.554940 4.506248 5.764466 5.385200 44 H 4.132663 2.332595 6.142726 3.360188 2.075684 45 H 3.539738 3.866571 6.737604 2.711307 2.044944 46 H 4.209200 4.652927 5.517806 2.613213 5.167166 47 H 3.467967 4.386161 6.610023 3.937022 5.954478 48 H 4.613073 3.476619 4.914511 3.345809 5.238168 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466257 6.425763 0.000000 9 N 9.121795 11.215993 7.624805 0.000000 10 C 1.319993 1.359450 5.751709 9.905465 0.000000 11 C 2.203584 1.321106 5.646270 11.277106 2.087858 12 C 2.437078 3.601743 3.344992 9.963045 3.473962 13 C 3.301769 4.374589 2.956510 9.969778 4.273056 14 C 4.629178 5.867741 2.474668 10.037624 5.725432 15 C 5.747526 6.877188 3.182703 10.375851 6.759725 16 C 4.751687 6.433625 1.302750 8.885378 6.010587 17 C 6.075002 8.066797 2.305096 7.760349 7.393201 18 C 5.271944 7.377810 1.379616 6.862355 6.578201 19 C 8.198745 10.349536 6.482544 1.159762 9.067787 20 C 5.635737 7.863710 2.463308 5.387722 6.864588 21 C 6.519775 8.772105 3.726291 4.831175 7.710727 22 C 7.227506 9.482766 4.871038 3.508568 8.311773 23 C 7.152979 9.366043 5.079811 2.595339 8.141842 24 C 6.354219 8.517779 4.247557 3.509689 7.340534 25 C 5.544613 7.727578 2.868425 4.832473 6.661510 26 C 3.998983 4.278355 4.421823 11.311949 4.595056 27 C 4.340644 4.331351 5.189478 11.487506 4.670905 28 C 5.403928 4.863758 6.540591 12.802544 5.484626 29 C 6.097653 5.325552 7.210199 13.886436 6.163755 30 C 5.860351 5.278638 6.682698 13.750779 6.106239 31 C 4.879440 4.774090 5.351735 12.528663 5.370850 32 H 2.099126 2.151189 6.384309 9.621876 1.080776 33 H 3.231718 2.148384 6.121988 12.214848 3.147494 34 H 3.256421 5.001564 1.932158 8.131670 4.375960 35 H 5.106166 6.103946 3.316627 10.931506 6.142492 36 H 6.946133 8.964645 3.347759 7.718081 8.253505 37 H 6.884398 9.092477 4.065579 5.634832 8.101279 38 H 8.045663 10.285166 5.828017 3.490532 9.100008 39 H 6.616555 8.665280 4.887781 3.492548 7.479962 40 H 5.157753 7.224735 2.525063 5.646191 6.244924 41 H 4.131738 4.405590 4.940109 10.687278 4.474494 42 H 7.034091 6.032892 8.284980 14.889220 6.972217 43 H 6.659101 5.958172 7.441026 14.659758 6.880381 44 H 3.261410 3.970511 4.038083 10.876810 4.124677 45 H 2.518871 4.195169 2.735887 9.114795 3.753261 46 H 5.642632 6.904550 3.002846 9.652592 6.638742 47 H 6.654633 7.874635 3.486546 10.575631 7.730421 48 H 6.076125 6.861438 4.185306 11.332573 6.939889 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344156 1.553574 0.000000 14 C 4.760953 2.549608 1.563920 0.000000 15 C 5.838124 3.921388 2.560044 1.535503 0.000000 16 C 5.441920 2.967721 2.521318 1.506430 2.487556 17 C 7.219234 4.774234 4.810600 3.917150 4.684421 18 C 6.664602 4.354518 4.256963 3.669097 4.360151 19 C 10.323009 8.892259 8.891038 8.910302 9.277788 20 C 7.366822 5.317981 5.262204 4.931711 5.495581 21 C 8.335693 6.337818 6.492779 6.137809 6.787561 22 C 9.205662 7.409635 7.555087 7.334361 7.902927 23 C 9.208264 7.603507 7.589335 7.528768 7.943086 24 C 8.340427 6.779552 6.571223 6.589661 6.879600 25 C 7.376878 5.594089 5.323407 5.230180 5.568517 26 C 3.218111 2.512273 1.526219 2.538063 3.003945 27 C 3.600979 3.567125 2.532942 3.629315 3.682760 28 C 4.234270 4.701954 3.806363 4.779193 4.685990 29 C 4.540726 5.063683 4.350780 5.133827 5.127457 30 C 4.237561 4.383076 3.849030 4.427698 4.660376 31 C 3.580688 3.107846 2.563033 3.125060 3.626175 32 H 3.131377 4.460442 5.201259 6.634612 7.614129 33 H 1.080494 2.855922 3.535400 4.813890 5.836703 34 H 4.362671 2.651957 1.924588 2.492074 3.080572 35 H 4.876601 2.751090 2.166615 1.092193 2.154731 36 H 8.143569 5.732330 5.869637 4.953859 5.684347 37 H 8.574582 6.486653 6.781516 6.303491 7.067488 38 H 10.033704 8.262043 8.511533 8.263906 8.883519 39 H 8.593229 7.242983 6.916155 7.065083 7.216783 40 H 6.843650 5.128205 4.620155 4.608455 4.789653 41 H 3.903590 3.806547 2.724853 3.871225 3.833441 42 H 5.364303 6.108211 5.433624 6.185586 6.095532 43 H 4.894765 5.066173 4.698285 5.102185 5.373538 44 H 2.736671 1.090446 2.190113 2.809621 4.228230 45 H 3.309663 1.090355 2.180563 2.760721 4.197422 46 H 6.018556 4.219274 2.780656 2.169149 1.091987 47 H 6.795610 4.715996 3.511013 2.171888 1.092397 48 H 5.800445 4.242632 2.824519 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226559 1.365977 0.000000 19 C 7.735253 6.613937 5.702598 0.000000 20 C 3.596533 2.537555 1.474721 4.227961 0.000000 21 C 4.717007 3.034938 2.503580 3.719742 1.400146 22 C 5.972963 4.411739 3.775512 2.453606 2.420842 23 C 6.316615 5.202919 4.267028 1.435578 2.792384 24 C 5.538286 4.939182 3.764728 2.454095 2.420860 25 C 4.155610 3.756514 2.486781 3.720526 1.399735 26 C 3.866622 6.243188 5.749490 10.262257 6.751173 27 C 4.882623 7.241907 6.556960 10.503531 7.366978 28 C 6.138344 8.535622 7.910982 11.839822 8.748581 29 C 6.585658 8.991130 8.552299 12.884207 9.541154 30 C 5.873827 8.213044 7.955468 12.697145 9.080790 31 C 4.527279 6.847146 6.598097 11.453720 7.747825 32 H 6.805545 8.010085 7.106858 8.879428 7.184075 33 H 5.698581 7.610966 7.192379 11.229759 8.046703 34 H 2.458028 4.200563 3.180700 7.074632 3.776433 35 H 2.119982 4.266769 4.328930 9.790764 5.699067 36 H 3.489966 1.079757 2.208542 6.611124 2.939748 37 H 4.822895 2.753681 2.729094 4.584935 2.160946 38 H 6.859820 5.077527 4.648855 2.674875 3.403759 39 H 6.179788 5.875599 4.633394 2.675719 3.403880 40 H 3.777972 4.022694 2.686188 4.594127 2.150689 41 H 4.904783 7.145233 6.286155 9.746389 6.909193 42 H 7.650935 10.058984 9.630215 13.903101 10.613155 43 H 6.517107 8.771349 8.654332 13.588144 9.854684 44 H 3.358103 5.097109 4.952363 9.789514 6.060358 45 H 2.577506 3.928756 3.507304 8.030978 4.422280 46 H 2.771901 4.807032 4.203506 8.591603 5.103933 47 H 2.697670 4.501460 4.416795 9.467906 5.611490 48 H 3.440309 5.716722 5.412963 10.250727 6.539086 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407680 1.399591 0.000000 24 C 2.788821 2.426245 1.399035 0.000000 25 C 2.414115 2.788946 2.407745 1.386148 0.000000 26 C 8.007165 9.044258 9.000875 7.907725 6.705062 27 C 8.681522 9.584464 9.342109 8.136544 7.060700 28 C 10.064729 10.967883 10.702939 9.477339 8.425777 29 C 10.819702 11.822528 11.684563 10.514525 9.381511 30 C 10.294085 11.397339 11.421885 10.345946 9.123476 31 C 8.937332 10.064917 10.149433 9.123985 7.869221 32 H 7.940635 8.373269 8.098169 7.350507 6.863270 33 H 9.044798 10.002024 10.062676 9.176458 8.129771 34 H 5.095213 5.981311 5.821106 4.711821 3.530269 35 H 6.793282 8.061500 8.386148 7.534958 6.162582 36 H 2.942481 4.261719 5.272124 5.280866 4.280804 37 H 1.084443 2.133524 3.385785 3.873021 3.401674 38 H 2.147063 1.083879 2.157189 3.407919 3.872798 39 H 3.872794 3.408039 2.156644 1.083982 2.147729 40 H 3.395352 3.872500 3.390967 2.142659 1.083570 41 H 8.242476 9.030506 8.656187 7.397882 6.423841 42 H 11.897769 12.889488 12.723596 11.533958 10.422816 43 H 11.020862 12.176279 12.284274 11.254767 9.999588 44 H 6.997670 8.150079 8.470695 7.718420 6.494149 45 H 5.340671 6.428721 6.725000 6.024354 4.851028 46 H 6.462685 7.449710 7.320123 6.160210 4.928786 47 H 6.816920 7.974199 8.116946 7.144164 5.827971 48 H 7.844628 8.946789 8.938919 7.825437 6.543290 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385358 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380964 1.390394 0.000000 31 C 1.394847 2.378989 2.720685 2.393950 1.384267 32 H 5.566378 5.501131 6.282154 7.050884 7.102947 33 H 3.044439 3.530743 3.905681 3.892727 3.446323 34 H 3.196989 3.608864 4.993309 5.876887 5.635218 35 H 2.757781 4.039507 4.998076 5.054819 4.098666 36 H 7.296767 8.317045 9.605687 10.030743 9.208129 37 H 8.305014 9.119997 10.488691 11.129177 10.479254 38 H 10.015525 10.600503 11.984750 12.809209 12.338298 39 H 8.135358 8.179877 9.467821 10.597906 10.570872 40 H 5.900604 6.141504 7.484954 8.489707 8.322721 41 H 2.145858 1.081632 2.146139 3.402918 3.867538 42 H 3.907950 3.404623 2.147426 1.083162 2.162384 43 H 3.410006 3.868920 3.377560 2.162367 1.083405 44 H 2.750483 3.990002 4.925141 4.984048 4.055913 45 H 3.461268 4.469448 5.690235 6.121049 5.430017 46 H 3.332360 3.678621 4.771599 5.477352 5.249569 47 H 4.010728 4.743440 5.667752 5.991385 5.427283 48 H 2.669066 3.205898 3.957462 4.272431 3.877663 31 32 33 34 35 31 C 0.000000 32 H 6.408625 0.000000 33 H 2.986009 4.162234 0.000000 34 H 4.435174 5.011665 4.928209 0.000000 35 H 2.823033 7.125883 4.723289 3.494309 0.000000 36 H 7.844647 8.823103 8.540698 5.240560 5.211902 37 H 9.100496 8.398211 9.217835 5.625568 6.805834 38 H 10.991320 9.119104 10.834542 7.001977 8.928431 39 H 9.425195 7.399103 9.455147 4.997878 8.072697 40 H 7.126353 6.511820 7.556002 2.755467 5.623783 41 H 3.366938 5.159799 4.110299 3.168645 4.522119 42 H 3.386795 7.810614 4.654805 6.930200 6.062237 43 H 2.135499 7.896077 3.966756 6.556844 4.571284 44 H 2.819252 5.160305 2.701111 3.632089 2.565251 45 H 4.112923 4.601933 3.798832 2.537829 3.069255 46 H 4.259616 7.385494 6.174244 2.652018 3.061315 47 H 4.434022 8.583967 6.759091 3.894407 2.513391 48 H 3.078335 7.834828 5.639262 3.746481 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.727011 2.457859 0.000000 39 H 6.291293 4.956959 4.302712 0.000000 40 H 4.746888 4.297678 4.956360 2.472536 0.000000 41 H 8.220968 8.792501 10.068854 7.338692 5.459923 42 H 11.094695 12.212260 13.880646 11.576652 9.511345 43 H 9.717299 11.122242 13.085414 11.532166 9.240457 44 H 5.987372 7.000682 8.946429 8.243109 6.076070 45 H 4.834442 5.445619 7.240864 6.599236 4.560256 46 H 5.817949 6.900221 8.476838 6.381444 4.041165 47 H 5.393466 7.007617 8.908312 7.555152 5.156933 48 H 6.714545 8.126178 9.937431 8.086687 5.700755 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950529 2.518971 0.000000 44 H 4.472635 5.980906 4.535869 0.000000 45 H 4.538770 7.176173 6.086150 1.772243 0.000000 46 H 3.518082 6.437472 6.084151 4.762107 4.409469 47 H 4.912155 6.911122 6.007953 4.909472 4.851881 48 H 3.563598 5.173898 4.576172 4.425141 4.755288 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320486 0.0729811 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5148832761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4724288188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000114 0.000011 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 7.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3518 3440. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 0.000001343 0.000001277 2 9 0.000000027 0.000001923 0.000001204 3 9 -0.000001475 -0.000000231 -0.000000291 4 8 0.000000672 0.000001280 -0.000001921 5 7 0.000001590 -0.000001491 0.000000528 6 7 -0.000000050 0.000000475 0.000002359 7 7 0.000001080 0.000000069 0.000001473 8 7 0.000000493 0.000000172 -0.000000741 9 7 0.000000658 -0.000003463 -0.000001249 10 6 0.000002674 -0.000003095 -0.000003524 11 6 0.000001952 -0.000000823 -0.000001672 12 6 0.000002245 0.000002336 0.000000440 13 6 -0.000000834 -0.000001589 0.000001998 14 6 0.000000482 0.000002699 -0.000000358 15 6 -0.000002994 0.000000501 -0.000000403 16 6 -0.000001617 0.000001062 0.000000941 17 6 0.000001137 0.000001498 0.000001219 18 6 -0.000000718 -0.000000279 0.000000931 19 6 -0.000001809 -0.000001729 -0.000002838 20 6 -0.000000610 0.000000168 -0.000001300 21 6 0.000000080 -0.000000757 0.000000917 22 6 -0.000000941 -0.000000653 0.000000101 23 6 0.000001404 -0.000002502 -0.000000615 24 6 -0.000000637 -0.000001605 -0.000002002 25 6 0.000000583 -0.000001059 -0.000001191 26 6 0.000000976 -0.000000031 -0.000000577 27 6 -0.000001437 -0.000000110 0.000000484 28 6 -0.000000476 0.000000522 -0.000001357 29 6 -0.000000836 0.000000690 0.000000717 30 6 -0.000000543 0.000001478 0.000001222 31 6 -0.000000146 0.000001619 -0.000000716 32 1 0.000001823 -0.000002478 -0.000000378 33 1 0.000001806 0.000000455 0.000000804 34 1 -0.000001911 -0.000000932 0.000000030 35 1 0.000000179 0.000001397 0.000001099 36 1 -0.000000023 0.000001213 0.000000659 37 1 0.000001088 -0.000000365 0.000000265 38 1 0.000000618 -0.000001257 -0.000000550 39 1 -0.000000745 -0.000002132 -0.000001704 40 1 -0.000000715 -0.000001181 -0.000000510 41 1 -0.000000865 -0.000000548 -0.000000084 42 1 -0.000000603 0.000000955 0.000000334 43 1 -0.000000057 0.000001914 0.000001423 44 1 0.000001588 0.000000180 0.000002200 45 1 0.000000737 -0.000000105 0.000000125 46 1 -0.000000928 0.000000691 0.000000212 47 1 -0.000001120 0.000002236 0.000000546 48 1 -0.000001600 0.000001539 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002064 RMS 0.000000454 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= -7.90D-10 DEPred=-7.64D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.53D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00214 0.00296 0.00316 0.00542 0.00805 Eigenvalues --- 0.00905 0.01104 0.01304 0.01552 0.01633 Eigenvalues --- 0.01798 0.01867 0.02069 0.02102 0.02119 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02202 Eigenvalues --- 0.02213 0.02219 0.02221 0.02236 0.02243 Eigenvalues --- 0.02252 0.02268 0.02276 0.02288 0.02369 Eigenvalues --- 0.02430 0.02475 0.02562 0.02951 0.03560 Eigenvalues --- 0.04398 0.04738 0.04977 0.05270 0.05532 Eigenvalues --- 0.05557 0.05634 0.05956 0.06175 0.06582 Eigenvalues --- 0.07142 0.08362 0.08481 0.09528 0.12714 Eigenvalues --- 0.15328 0.15753 0.15912 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16015 0.16038 0.16134 0.17081 0.18042 Eigenvalues --- 0.18784 0.19471 0.20580 0.22026 0.22356 Eigenvalues --- 0.22568 0.22938 0.23349 0.23422 0.24024 Eigenvalues --- 0.24132 0.24587 0.24698 0.24979 0.24990 Eigenvalues --- 0.25017 0.25341 0.25414 0.25898 0.26147 Eigenvalues --- 0.27850 0.28159 0.29056 0.30199 0.30494 Eigenvalues --- 0.31174 0.32875 0.34500 0.34531 0.34590 Eigenvalues --- 0.34665 0.34730 0.34835 0.35063 0.35373 Eigenvalues --- 0.35413 0.35505 0.35541 0.35568 0.35583 Eigenvalues --- 0.35607 0.35842 0.35908 0.36071 0.36489 Eigenvalues --- 0.39979 0.40073 0.40208 0.42043 0.42600 Eigenvalues --- 0.43111 0.43614 0.45831 0.46400 0.46739 Eigenvalues --- 0.46808 0.47013 0.47042 0.47184 0.47760 Eigenvalues --- 0.48147 0.48296 0.49333 0.50698 0.52282 Eigenvalues --- 0.53057 0.53482 0.54070 0.56142 0.59806 Eigenvalues --- 0.64070 0.67328 1.28392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.40664103D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03437 0.02677 -0.04496 -0.02426 0.00809 Iteration 1 RMS(Cart)= 0.00005717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55543 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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-0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.611333D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992636 7.926546 6.675244 2 9 0 -2.011089 10.810902 2.836045 3 9 0 2.407516 9.475483 -0.003916 4 8 0 1.073054 8.394022 4.466424 5 7 0 1.118114 11.166437 5.086357 6 7 0 2.147316 10.903154 5.923056 7 7 0 2.707366 12.541370 4.468126 8 7 0 -0.510641 7.358262 6.485550 9 7 0 3.788856 4.284072 11.981128 10 6 0 3.071336 11.752169 5.513492 11 6 0 1.472442 12.138350 4.227587 12 6 0 -0.105277 10.395403 5.143719 13 6 0 -0.064983 9.168795 4.191142 14 6 0 -1.364830 8.317869 4.370491 15 6 0 -1.371790 7.102338 3.432295 16 6 0 -1.498391 7.858208 5.798848 17 6 0 -2.208894 7.235814 8.039384 18 6 0 -0.890379 7.007820 7.764741 19 6 0 2.997763 4.746590 11.270286 20 6 0 0.110311 6.430652 8.681421 21 6 0 -0.108018 6.400600 10.064115 22 6 0 0.833013 5.846149 10.916717 23 6 0 2.017870 5.318555 10.390772 24 6 0 2.251865 5.351232 9.011831 25 6 0 1.301460 5.904498 8.168011 26 6 0 0.059995 9.653245 2.749255 27 6 0 1.185442 9.328303 1.994146 28 6 0 1.309464 9.803721 0.698841 29 6 0 0.347730 10.603854 0.104630 30 6 0 -0.780721 10.934326 0.846643 31 6 0 -0.903030 10.458090 2.140642 32 1 0 4.040006 11.808492 5.989499 33 1 0 0.808425 12.516463 3.463663 34 1 0 0.910471 7.951934 5.318875 35 1 0 -2.220222 8.954505 4.134093 36 1 0 -2.757280 7.022096 8.944631 37 1 0 -1.011281 6.828140 10.485234 38 1 0 0.658491 5.828299 11.986304 39 1 0 3.170983 4.942963 8.607410 40 1 0 1.476635 5.926348 7.098919 41 1 0 1.960004 8.709522 2.426687 42 1 0 0.479594 10.958427 -0.910323 43 1 0 -1.565100 11.557125 0.433559 44 1 0 -0.945445 11.045533 4.897714 45 1 0 -0.212824 10.060193 6.175680 46 1 0 -0.491231 6.482443 3.613360 47 1 0 -2.267190 6.499178 3.598987 48 1 0 -1.363633 7.424520 2.388642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901265 0.000000 3 F 8.727659 5.419667 0.000000 4 O 4.650512 4.243982 4.788976 0.000000 5 N 5.469892 3.870686 5.516590 2.841238 0.000000 6 N 5.987077 5.179814 6.102045 3.093794 1.352273 7 N 7.658851 5.284129 5.430353 4.457743 2.190519 8 N 2.553278 5.243181 7.423708 2.767266 4.371816 9 N 9.349260 12.644027 13.133931 8.985436 10.101371 10 C 7.263389 5.821146 6.005476 4.045569 2.083411 11 C 6.608119 3.979131 5.086339 3.773134 1.344488 12 C 4.096055 3.021608 5.801598 2.419239 1.447228 13 C 4.035480 2.884464 4.879121 1.403988 2.488313 14 C 2.848644 2.997898 5.891189 2.440959 3.846013 15 C 3.717954 3.810206 5.632274 2.952140 5.045041 16 C 1.733640 4.214198 7.179399 2.945298 4.277630 17 C 1.718208 6.316258 9.540547 4.987853 5.936257 18 C 2.539793 6.325462 8.793038 4.081118 5.338715 19 C 8.192156 11.532602 12.240035 7.956181 9.109802 20 C 3.986317 7.606270 9.485949 4.748463 6.030573 21 C 4.704677 8.678562 10.823496 6.058284 6.999620 22 C 6.078958 9.901260 11.615134 6.939420 7.898091 23 C 6.761060 10.172133 11.201849 6.741593 7.946326 24 C 6.292589 9.280145 9.915511 5.595435 7.107134 25 C 4.975570 7.967160 8.986417 4.466726 6.100673 26 C 5.264355 2.374255 3.622487 2.358092 2.978491 27 C 6.429147 3.622803 2.346781 2.645311 3.597921 28 C 7.599292 4.075307 1.344368 4.029618 4.598250 29 C 7.842130 3.614903 2.351111 4.943147 5.072238 30 C 6.921842 2.342383 3.607843 4.795043 4.651303 31 C 5.598016 1.354937 4.065017 3.684365 3.641979 32 H 8.062122 6.896028 6.635434 4.772962 3.124957 33 H 6.769761 3.354474 4.881471 4.250891 2.133451 34 H 4.132146 4.782641 5.735368 0.973934 3.229583 35 H 2.847941 2.274836 6.229808 3.357120 4.116301 36 H 2.454291 7.226803 10.619356 6.050453 6.861525 37 H 4.432639 8.681711 11.345434 6.559155 7.245897 38 H 6.777959 10.755475 12.654107 7.956344 8.735917 39 H 7.115142 9.726008 9.761228 5.784366 7.439336 40 H 4.914741 7.361738 7.994571 3.630747 5.624720 41 H 6.572058 4.511424 2.587430 2.246497 3.717399 42 H 8.876346 4.501171 2.595685 5.986466 6.034165 43 H 7.360544 2.554936 4.506250 5.764467 5.385239 44 H 4.132637 2.332622 6.142750 3.360188 2.075688 45 H 3.539685 3.866585 6.737617 2.711303 2.044944 46 H 4.209227 4.652929 5.517764 2.613205 5.167157 47 H 3.467998 4.386187 6.610006 3.937018 5.954482 48 H 4.613094 3.476630 4.914504 3.345826 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466250 6.425743 0.000000 9 N 9.121794 11.215962 7.624809 0.000000 10 C 1.319993 1.359450 5.751684 9.905434 0.000000 11 C 2.203584 1.321107 5.646260 11.277094 2.087858 12 C 2.437079 3.601745 3.345004 9.963072 3.473962 13 C 3.301787 4.374575 2.956509 9.969778 4.273047 14 C 4.629182 5.867732 2.474663 10.037619 5.725420 15 C 5.747538 6.877174 3.182678 10.375810 6.759709 16 C 4.751663 6.433601 1.302749 8.885382 6.010554 17 C 6.074932 8.066748 2.305094 7.760357 7.393133 18 C 5.271908 7.377779 1.379617 6.862358 6.578157 19 C 8.198744 10.349508 6.482549 1.159762 9.067757 20 C 5.635711 7.863678 2.463309 5.387724 6.864545 21 C 6.519807 8.772146 3.726306 4.831175 7.710755 22 C 7.227540 9.482801 4.871051 3.508570 8.311798 23 C 7.152970 9.366013 5.079816 2.595338 8.141808 24 C 6.354156 8.517677 4.247553 3.509687 7.340429 25 C 5.544533 7.727470 2.868417 4.832471 6.661394 26 C 3.999024 4.278359 4.421817 11.311936 4.595069 27 C 4.340702 4.331354 5.189457 11.487465 4.670923 28 C 5.403996 4.863780 6.540569 12.802496 5.484660 29 C 6.097719 5.325594 7.210188 13.886404 6.163802 30 C 5.860405 5.278681 6.682697 13.750770 6.106282 31 C 4.879483 4.774117 5.351740 12.528666 5.370879 32 H 2.099125 2.151189 6.384278 9.621829 1.080776 33 H 3.231719 2.148381 6.121990 12.214845 3.147492 34 H 3.256458 5.001552 1.932133 8.131662 4.375956 35 H 5.106174 6.103958 3.316625 10.931510 6.142495 36 H 6.946048 8.964589 3.347757 7.718094 8.253428 37 H 6.884471 9.092576 4.065605 5.634829 8.101360 38 H 8.045727 10.285243 5.828032 3.490537 9.100074 39 H 6.616459 8.665126 4.887773 3.492546 7.479809 40 H 5.157622 7.224562 2.525048 5.646185 6.244745 41 H 4.131792 4.405574 4.940077 10.687220 4.474497 42 H 7.034161 6.032942 8.284967 14.889182 6.972270 43 H 6.659151 5.958224 7.441030 14.659758 6.880429 44 H 3.261406 3.970529 4.038099 10.876844 4.124687 45 H 2.518862 4.195175 2.735899 9.114837 3.753263 46 H 5.642633 6.904509 3.002817 9.652539 6.638704 47 H 6.654635 7.874623 3.486508 10.575570 7.730401 48 H 6.076161 6.861446 4.185288 11.332535 6.939897 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344138 1.553575 0.000000 14 C 4.760946 2.549609 1.563919 0.000000 15 C 5.838112 3.921390 2.560046 1.535505 0.000000 16 C 5.441904 2.967713 2.521312 1.506430 2.487557 17 C 7.219203 4.774210 4.810586 3.917150 4.684424 18 C 6.664587 4.354521 4.256959 3.669096 4.360136 19 C 10.323000 8.892287 8.891040 8.910299 9.277750 20 C 7.366807 5.317994 5.262201 4.931708 5.495554 21 C 8.335747 6.337882 6.492809 6.137821 6.787532 22 C 9.205711 7.409696 7.555112 7.334370 7.902894 23 C 9.208254 7.603532 7.589337 7.528766 7.943052 24 C 8.340351 6.779533 6.571195 6.589647 6.879569 25 C 7.376793 5.594057 5.323372 5.230164 5.568491 26 C 3.218107 2.512284 1.526221 2.538062 3.003944 27 C 3.600971 3.567137 2.532942 3.629308 3.682747 28 C 4.234276 4.701970 3.806363 4.779186 4.685975 29 C 4.540752 5.063704 4.350783 5.133825 5.127447 30 C 4.237593 4.383096 3.849033 4.427701 4.660375 31 C 3.580709 3.107863 2.563036 3.125065 3.626179 32 H 3.131378 4.460441 5.201252 6.634598 7.614112 33 H 1.080494 2.855930 3.535385 4.813893 5.836700 34 H 4.362659 2.651973 1.924589 2.492054 3.080538 35 H 4.876615 2.751095 2.166617 1.092193 2.154734 36 H 8.143532 5.732299 5.869620 4.953858 5.684354 37 H 8.574693 6.486755 6.781574 6.303521 7.067468 38 H 10.033791 8.262127 8.511573 8.263922 8.883484 39 H 8.593107 7.242937 6.916108 7.065060 7.216752 40 H 6.843503 5.128129 4.620088 4.608429 4.789635 41 H 3.903564 3.806553 2.724850 3.871213 3.833424 42 H 5.364334 6.108232 5.433626 6.185584 6.095521 43 H 4.894806 5.066191 4.698287 5.102188 5.373538 44 H 2.736694 1.090445 2.190115 2.809626 4.228239 45 H 3.309671 1.090355 2.180559 2.760710 4.197412 46 H 6.018519 4.219267 2.780648 2.169149 1.091988 47 H 6.795604 4.715998 3.511013 2.171890 1.092396 48 H 5.800450 4.242647 2.824534 2.173890 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735257 6.613943 5.702600 0.000000 20 C 3.596535 2.537560 1.474722 4.227963 0.000000 21 C 4.717018 3.034930 2.503582 3.719741 1.400148 22 C 5.972973 4.411736 3.775514 2.453606 2.420845 23 C 6.316620 5.202926 4.267032 1.435577 2.792386 24 C 5.538285 4.939198 3.764732 2.454094 2.420862 25 C 4.155608 3.756533 2.486786 3.720525 1.399738 26 C 3.866619 6.243179 5.749486 10.262247 6.751165 27 C 4.882612 7.241887 6.556938 10.503494 7.366949 28 C 6.138334 8.535605 7.910962 11.839779 8.748551 29 C 6.585656 8.991126 8.552291 12.884180 9.541139 30 C 5.873831 8.213050 7.955474 12.697140 9.080791 31 C 4.527286 6.847152 6.598107 11.453725 7.747832 32 H 6.805508 8.010004 7.106802 8.879383 7.184018 33 H 5.698581 7.610959 7.192382 11.229759 8.046705 34 H 2.458002 4.200528 3.180672 7.074625 3.776410 35 H 2.119980 4.266769 4.328934 9.790769 5.699070 36 H 3.489962 1.079757 2.208543 6.611136 2.939755 37 H 4.822917 2.753663 2.729099 4.584930 2.160950 38 H 6.859831 5.077517 4.648856 2.674877 3.403760 39 H 6.179784 5.875619 4.633399 2.675720 3.403882 40 H 3.777969 4.022723 2.686197 4.594123 2.150693 41 H 4.904764 7.145201 6.286120 9.746334 6.909148 42 H 7.650932 10.058980 9.630206 13.903069 10.613137 43 H 6.517114 8.771361 8.654344 13.588148 9.854692 44 H 3.358100 5.097093 4.952374 9.789548 6.060379 45 H 2.577484 3.928716 3.507304 8.031019 4.422299 46 H 2.771905 4.807038 4.203487 8.591553 5.103898 47 H 2.697667 4.501462 4.416768 9.467847 5.611448 48 H 3.440312 5.716726 5.412952 10.250692 6.539063 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788821 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007191 9.044278 9.000866 7.907684 6.705017 27 C 8.681525 9.584460 9.342074 8.136477 7.060631 28 C 10.064733 10.967878 10.702900 9.477266 8.425705 29 C 10.819723 11.822541 11.684540 10.514466 9.381453 30 C 10.294124 11.397371 11.421882 10.345908 9.123436 31 C 8.937376 10.064955 10.149439 9.123957 7.869190 32 H 7.940648 8.373279 8.098118 7.350384 6.863140 33 H 9.044866 10.002085 10.062677 9.176394 8.129701 34 H 5.095220 5.981318 5.821096 4.711784 3.530219 35 H 6.793305 8.061520 8.386154 7.534949 6.162571 36 H 2.942463 4.261710 5.272137 5.280893 4.280834 37 H 1.084442 2.133519 3.385782 3.873021 3.401677 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242460 9.030483 8.656135 7.397798 6.423756 42 H 11.897788 12.889498 12.723568 11.533894 10.422754 43 H 11.020910 12.176321 12.284279 11.254736 9.999555 44 H 6.997742 8.150148 8.470726 7.718408 6.494126 45 H 5.340743 6.428793 6.725038 6.024347 4.851004 46 H 6.462646 7.449665 7.320077 6.160170 4.928753 47 H 6.816864 7.974138 8.116893 7.144124 5.827941 48 H 7.844607 8.946762 8.938888 7.825405 6.543263 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405829 1.385358 0.000000 29 C 2.824977 2.428799 1.385003 0.000000 30 C 2.442929 2.786013 2.380963 1.390395 0.000000 31 C 1.394849 2.378990 2.720684 2.393950 1.384267 32 H 5.566395 5.501156 6.282199 7.050939 7.102995 33 H 3.044428 3.530720 3.905668 3.892739 3.446351 34 H 3.196985 3.608853 4.993297 5.876879 5.635215 35 H 2.757790 4.039511 4.998081 5.054830 4.098681 36 H 7.296757 8.317024 9.605670 10.030738 9.208135 37 H 8.305072 9.120032 10.488729 11.129235 10.479330 38 H 10.015562 10.600516 11.984764 12.809243 12.338351 39 H 8.135293 8.179783 9.467718 10.597817 10.570804 40 H 5.900526 6.141401 7.484849 8.489616 8.322647 41 H 2.145856 1.081632 2.146141 3.402921 3.867540 42 H 3.907950 3.404624 2.147426 1.083162 2.162384 43 H 3.410006 3.868922 3.377561 2.162368 1.083405 44 H 2.750499 3.990020 4.925164 4.984078 4.055943 45 H 3.461274 4.469456 5.690246 6.121065 5.430032 46 H 3.332344 3.678587 4.771563 5.477324 5.249552 47 H 4.010732 4.743429 5.667742 5.991385 5.427294 48 H 2.669077 3.205900 3.957458 4.272428 3.877665 31 32 33 34 35 31 C 0.000000 32 H 6.408657 0.000000 33 H 2.986027 4.162233 0.000000 34 H 4.435174 5.011663 4.928199 0.000000 35 H 2.823050 7.125884 4.723317 3.494295 0.000000 36 H 7.844652 8.823009 8.540687 5.240526 5.211901 37 H 9.100575 8.398276 9.217961 5.625594 6.805877 38 H 10.991377 9.119157 10.834640 7.001995 8.928458 39 H 9.425142 7.398929 9.455036 4.997828 8.072678 40 H 7.126290 6.511628 7.555872 2.755376 5.623760 41 H 3.366939 5.159811 4.110261 3.168630 4.522118 42 H 3.386794 7.810677 4.654821 6.930192 6.062248 43 H 2.135497 7.896130 3.966798 6.556841 4.571299 44 H 2.819278 5.160312 2.701147 3.632101 2.565263 45 H 4.112935 4.601932 3.798848 2.537846 3.069246 46 H 4.259607 7.385455 6.174213 2.651971 3.061317 47 H 4.434037 8.583943 6.759100 3.894361 2.513399 48 H 3.078345 7.834838 5.639272 3.746462 2.474105 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726988 2.457851 0.000000 39 H 6.291329 4.956959 4.302716 0.000000 40 H 4.746931 4.297684 4.956361 2.472531 0.000000 41 H 8.220936 8.792515 10.068847 7.338582 5.459804 42 H 11.094692 12.212318 13.880678 11.576555 9.511250 43 H 9.717311 11.122329 13.085478 11.532106 9.240391 44 H 5.987348 7.000795 8.946522 8.243069 6.076005 45 H 4.834396 5.445729 7.240958 6.599205 4.560189 46 H 5.817960 6.900189 8.476789 6.381406 4.041145 47 H 5.393473 7.007562 8.908243 7.555120 5.156926 48 H 6.714550 8.126169 9.937405 8.086652 5.700732 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950531 2.518974 0.000000 44 H 4.472645 5.980937 4.535899 0.000000 45 H 4.538771 7.176190 6.086165 1.772237 0.000000 46 H 3.518044 6.437441 6.084138 4.762107 4.409454 47 H 4.912136 6.911121 6.007969 4.909485 4.851865 48 H 3.563600 5.173892 4.576174 4.425161 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774409 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729812 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5149905850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4725361007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000102 0.000004 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3672 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000001349 0.000001732 0.000001605 2 9 -0.000000058 0.000001886 0.000002024 3 9 -0.000002403 0.000000138 0.000000288 4 8 -0.000001283 0.000001620 -0.000001896 5 7 0.000002013 -0.000001747 0.000001438 6 7 0.000000819 -0.000003580 -0.000001895 7 7 0.000002157 -0.000003330 -0.000001817 8 7 0.000000898 -0.000000441 0.000000688 9 7 0.000000216 -0.000003603 -0.000001380 10 6 0.000000167 0.000001458 0.000001275 11 6 0.000002032 0.000001581 -0.000000279 12 6 0.000001690 0.000002449 0.000000931 13 6 0.000001943 -0.000001971 0.000000931 14 6 -0.000000037 0.000001837 0.000000012 15 6 -0.000001505 0.000000827 0.000000154 16 6 -0.000002422 -0.000000060 -0.000000232 17 6 0.000000579 0.000000124 0.000001399 18 6 -0.000000633 0.000001049 0.000000442 19 6 -0.000000704 -0.000001502 -0.000002342 20 6 0.000000000 -0.000000408 -0.000000756 21 6 0.000000493 -0.000000465 -0.000000123 22 6 0.000000013 -0.000001177 -0.000000396 23 6 0.000000406 -0.000002375 -0.000000948 24 6 -0.000000430 -0.000001823 -0.000001056 25 6 -0.000001465 -0.000000466 -0.000000656 26 6 -0.000000125 0.000000957 0.000000168 27 6 -0.000001549 0.000000411 0.000000528 28 6 0.000000762 -0.000000112 -0.000002448 29 6 -0.000000763 0.000000763 0.000001319 30 6 -0.000000626 0.000001461 0.000000951 31 6 0.000000653 0.000000785 -0.000000109 32 1 0.000001801 -0.000002505 -0.000000560 33 1 0.000001428 -0.000000207 0.000000493 34 1 -0.000001164 -0.000000547 0.000000133 35 1 0.000000235 0.000001964 0.000000479 36 1 -0.000000038 0.000001183 0.000000763 37 1 0.000000742 -0.000000087 -0.000000035 38 1 0.000000819 -0.000001351 -0.000000744 39 1 -0.000001059 -0.000002037 -0.000001473 40 1 -0.000000940 -0.000000904 -0.000000985 41 1 -0.000000856 -0.000000503 -0.000000440 42 1 -0.000000571 0.000000974 0.000000169 43 1 0.000000114 0.000001873 0.000001240 44 1 0.000001116 0.000000951 0.000001276 45 1 0.000001246 0.000000016 0.000000312 46 1 -0.000001685 0.000001056 0.000000133 47 1 -0.000001709 0.000002047 0.000000760 48 1 -0.000001668 0.000002059 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002477 RMS 0.000000482 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= -3.68D-10 DEPred=-3.61D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.90D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00186 0.00289 0.00321 0.00420 0.00791 Eigenvalues --- 0.00903 0.01105 0.01318 0.01587 0.01634 Eigenvalues --- 0.01798 0.01864 0.02059 0.02100 0.02113 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02216 0.02218 0.02224 0.02236 0.02243 Eigenvalues --- 0.02252 0.02269 0.02276 0.02291 0.02399 Eigenvalues --- 0.02447 0.02508 0.02578 0.02988 0.04333 Eigenvalues --- 0.04559 0.04945 0.05170 0.05455 0.05547 Eigenvalues --- 0.05629 0.05695 0.05981 0.06310 0.06603 Eigenvalues --- 0.07137 0.08367 0.08476 0.09521 0.12716 Eigenvalues --- 0.15309 0.15690 0.15894 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16017 0.16064 0.16234 0.17135 0.17978 Eigenvalues --- 0.18846 0.19474 0.20521 0.22019 0.22361 Eigenvalues --- 0.22683 0.22940 0.23384 0.23451 0.23961 Eigenvalues --- 0.24100 0.24689 0.24842 0.24946 0.24983 Eigenvalues --- 0.25038 0.25259 0.25581 0.25909 0.26505 Eigenvalues --- 0.27707 0.28257 0.29242 0.30103 0.30442 Eigenvalues --- 0.31084 0.32902 0.34464 0.34525 0.34587 Eigenvalues --- 0.34655 0.34682 0.34830 0.35068 0.35402 Eigenvalues --- 0.35458 0.35504 0.35543 0.35577 0.35608 Eigenvalues --- 0.35637 0.35856 0.35910 0.36082 0.36497 Eigenvalues --- 0.39834 0.40187 0.40597 0.42159 0.42612 Eigenvalues --- 0.43149 0.43901 0.45795 0.46009 0.46659 Eigenvalues --- 0.46769 0.47022 0.47129 0.47313 0.47749 Eigenvalues --- 0.48172 0.48306 0.49557 0.51706 0.52717 Eigenvalues --- 0.53004 0.53950 0.54333 0.56480 0.59837 Eigenvalues --- 0.64883 0.67749 1.28603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.17699679D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.70189 0.39451 -0.05909 -0.03103 -0.00628 Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 -0.00001 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.733222D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992639 7.926548 6.675250 2 9 0 -2.011082 10.810909 2.836058 3 9 0 2.407509 9.475471 -0.003917 4 8 0 1.073055 8.394023 4.466429 5 7 0 1.118119 11.166440 5.086350 6 7 0 2.147318 10.903172 5.923057 7 7 0 2.707378 12.541348 4.468083 8 7 0 -0.510647 7.358257 6.485552 9 7 0 3.788856 4.284073 11.981129 10 6 0 3.071335 11.752187 5.513484 11 6 0 1.472452 12.138329 4.227554 12 6 0 -0.105269 10.395407 5.143726 13 6 0 -0.064980 9.168797 4.191150 14 6 0 -1.364829 8.317876 4.370496 15 6 0 -1.371792 7.102352 3.432292 16 6 0 -1.498395 7.858205 5.798851 17 6 0 -2.208899 7.235808 8.039387 18 6 0 -0.890384 7.007815 7.764745 19 6 0 2.997763 4.746592 11.270287 20 6 0 0.110306 6.430648 8.681423 21 6 0 -0.108034 6.400569 10.064115 22 6 0 0.832998 5.846119 10.916716 23 6 0 2.017869 5.318555 10.390773 24 6 0 2.251876 5.351260 9.011835 25 6 0 1.301470 5.904524 8.168016 26 6 0 0.059997 9.653247 2.749262 27 6 0 1.185440 9.328298 1.994150 28 6 0 1.309461 9.803713 0.698843 29 6 0 0.347727 10.603848 0.104634 30 6 0 -0.780721 10.934326 0.846650 31 6 0 -0.903027 10.458093 2.140650 32 1 0 4.040002 11.808519 5.989494 33 1 0 0.808440 12.516422 3.463617 34 1 0 0.910464 7.951927 5.318874 35 1 0 -2.220217 8.954518 4.134099 36 1 0 -2.757287 7.022090 8.944634 37 1 0 -1.011308 6.828085 10.485233 38 1 0 0.658466 5.828247 11.986302 39 1 0 3.171006 4.943015 8.607416 40 1 0 1.476654 5.926393 7.098925 41 1 0 1.960002 8.709517 2.426690 42 1 0 0.479590 10.958419 -0.910320 43 1 0 -1.565099 11.557126 0.433568 44 1 0 -0.945442 11.045535 4.897730 45 1 0 -0.212806 10.060197 6.175688 46 1 0 -0.491229 6.482459 3.613350 47 1 0 -2.267189 6.499189 3.598985 48 1 0 -1.363641 7.424542 2.388643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901264 0.000000 3 F 8.727659 5.419668 0.000000 4 O 4.650515 4.243978 4.788975 0.000000 5 N 5.469903 3.870674 5.516585 2.841237 0.000000 6 N 5.987090 5.179804 6.102052 3.093806 1.352272 7 N 7.658861 5.284108 5.430314 4.457726 2.190518 8 N 2.553277 5.243179 7.423708 2.767270 4.371830 9 N 9.349259 12.644018 13.133928 8.985432 10.101376 10 C 7.263400 5.821132 6.005482 4.045579 2.083409 11 C 6.608127 3.979110 5.086304 3.773116 1.344489 12 C 4.096063 3.021605 5.801601 2.419239 1.447226 13 C 4.035483 2.884462 4.879122 1.403986 2.488309 14 C 2.848648 2.997892 5.891184 2.440959 3.846010 15 C 3.717959 3.810194 5.632259 2.952140 5.045035 16 C 1.733640 4.214196 7.179398 2.945303 4.277642 17 C 1.718208 6.316258 9.540548 4.987858 5.936274 18 C 2.539792 6.325460 8.793038 4.081122 5.338730 19 C 8.192155 11.532593 12.240031 7.956176 9.109808 20 C 3.986316 7.606265 9.485948 4.748464 6.030586 21 C 4.704674 8.678566 10.823504 6.058294 6.999652 22 C 6.078957 9.901261 11.615141 6.939427 7.898119 23 C 6.761060 10.172125 11.201846 6.741590 7.946334 24 C 6.292588 9.280129 9.915499 5.595422 7.107120 25 C 4.975570 7.967144 8.986404 4.466713 6.100659 26 C 5.264357 2.374255 3.622486 2.358091 2.978482 27 C 6.429148 3.622802 2.346781 2.645310 3.597915 28 C 7.599293 4.075308 1.344368 4.029617 4.598244 29 C 7.842128 3.614904 2.351111 4.943145 5.072229 30 C 6.921841 2.342384 3.607843 4.795041 4.651292 31 C 5.598017 1.354938 4.065017 3.684363 3.641968 32 H 8.062134 6.896014 6.635445 4.772975 3.124954 33 H 6.769766 3.354447 4.881414 4.250862 2.133452 34 H 4.132143 4.782634 5.735367 0.973935 3.229594 35 H 2.847947 2.274826 6.229801 3.357118 4.116293 36 H 2.454290 7.226802 10.619358 6.050458 6.861542 37 H 4.432636 8.681723 11.345450 6.559172 7.245946 38 H 6.777957 10.755481 12.654119 7.956355 8.735956 39 H 7.115142 9.725986 9.761206 5.784344 7.439306 40 H 4.914743 7.361714 7.994549 3.630720 5.624686 41 H 6.572058 4.511423 2.587431 2.246496 3.717395 42 H 8.876344 4.501172 2.595683 5.986464 6.034156 43 H 7.360541 2.554936 4.506251 5.764464 5.385227 44 H 4.132635 2.332623 6.142762 3.360188 2.075688 45 H 3.539703 3.866587 6.737616 2.711299 2.044943 46 H 4.209236 4.652914 5.517737 2.613198 5.167146 47 H 3.468001 4.386180 6.609990 3.937015 5.954477 48 H 4.613095 3.476613 4.914491 3.345830 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466274 6.425753 0.000000 9 N 9.121807 11.215973 7.624808 0.000000 10 C 1.319993 1.359450 5.751706 9.905453 0.000000 11 C 2.203585 1.321106 5.646266 11.277101 2.087857 12 C 2.437075 3.601742 3.345012 9.963067 3.473958 13 C 3.301791 4.374558 2.956511 9.969773 4.273048 14 C 4.629188 5.867718 2.474664 10.037618 5.725422 15 C 5.747546 6.877149 3.182681 10.375818 6.759711 16 C 4.751682 6.433608 1.302749 8.885382 6.010571 17 C 6.074953 8.066769 2.305094 7.760357 7.393155 18 C 5.271931 7.377795 1.379617 6.862358 6.578180 19 C 8.198757 10.349518 6.482547 1.159762 9.067776 20 C 5.635732 7.863693 2.463309 5.387724 6.864568 21 C 6.519848 8.772188 3.726309 4.831175 7.710800 22 C 7.227576 9.482840 4.871053 3.508569 8.311841 23 C 7.152985 9.366025 5.079816 2.595338 8.141828 24 C 6.354149 8.517660 4.247549 3.509687 7.340425 25 C 5.544527 7.727452 2.868412 4.832472 6.661390 26 C 3.999024 4.278329 4.421818 11.311931 4.595065 27 C 4.340708 4.331320 5.189458 11.487460 4.670925 28 C 5.404001 4.863742 6.540570 12.802493 5.484662 29 C 6.097718 5.325556 7.210186 13.886399 6.163796 30 C 5.860400 5.278648 6.682696 13.750764 6.106272 31 C 4.879478 4.774089 5.351740 12.528660 5.370869 32 H 2.099124 2.151190 6.384302 9.621853 1.080776 33 H 3.231721 2.148381 6.121989 12.214847 3.147492 34 H 3.256484 5.001553 1.932132 8.131663 4.375981 35 H 5.106171 6.103940 3.316627 10.931509 6.142489 36 H 6.946069 8.964613 3.347758 7.718097 8.253450 37 H 6.884527 9.092640 4.065611 5.634827 8.101422 38 H 8.045774 10.285299 5.828036 3.490536 9.100130 39 H 6.616434 8.665085 4.887767 3.492547 7.479784 40 H 5.157595 7.224516 2.525040 5.646185 6.244717 41 H 4.131802 4.405541 4.940078 10.687215 4.474505 42 H 7.034160 6.032903 8.284966 14.889177 6.972263 43 H 6.659143 5.958193 7.441027 14.659752 6.880415 44 H 3.261400 3.970535 4.038099 10.876833 4.124682 45 H 2.518852 4.195175 2.735911 9.114827 3.753254 46 H 5.642639 6.904476 3.002823 9.652552 6.638704 47 H 6.654641 7.874601 3.486504 10.575573 7.730403 48 H 6.076165 6.861412 4.185291 11.332545 6.939895 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344120 1.553575 0.000000 14 C 4.760930 2.549610 1.563918 0.000000 15 C 5.838084 3.921390 2.560043 1.535504 0.000000 16 C 5.441909 2.967723 2.521316 1.506432 2.487557 17 C 7.219220 4.774220 4.810590 3.917153 4.684430 18 C 6.664599 4.354529 4.256961 3.669099 4.360142 19 C 10.323006 8.892281 8.891034 8.910298 9.277757 20 C 7.366818 5.317996 5.262199 4.931709 5.495560 21 C 8.335783 6.337899 6.492816 6.137825 6.787537 22 C 9.205742 7.409708 7.555117 7.334373 7.902899 23 C 9.208261 7.603529 7.589332 7.528766 7.943060 24 C 8.340333 6.779514 6.571181 6.589643 6.879578 25 C 7.376774 5.594039 5.323357 5.230160 5.568500 26 C 3.218075 2.512285 1.526221 2.538059 3.003933 27 C 3.600936 3.567140 2.532943 3.629304 3.682734 28 C 4.234241 4.701973 3.806364 4.779181 4.685959 29 C 4.540717 5.063705 4.350783 5.133819 5.127429 30 C 4.237560 4.383096 3.849033 4.427695 4.660358 31 C 3.580679 3.107863 2.563036 3.125060 3.626165 32 H 3.131378 4.460436 5.201255 6.634602 7.614119 33 H 1.080494 2.855931 3.535359 4.813867 5.836656 34 H 4.362656 2.651977 1.924584 2.492047 3.080530 35 H 4.876596 2.751093 2.166614 1.092193 2.154734 36 H 8.143552 5.732308 5.869624 4.953861 5.684360 37 H 8.574748 6.486785 6.781590 6.303528 7.067471 38 H 10.033836 8.262147 8.511583 8.263926 8.883489 39 H 8.593069 7.242907 6.916086 7.065054 7.216762 40 H 6.843459 5.128096 4.620063 4.608421 4.789648 41 H 3.903533 3.806554 2.724850 3.871210 3.833414 42 H 5.364299 6.108234 5.433626 6.185577 6.095502 43 H 4.894777 5.066191 4.698286 5.102181 5.373521 44 H 2.736703 1.090445 2.190117 2.809623 4.228235 45 H 3.309675 1.090355 2.180559 2.760717 4.197418 46 H 6.018484 4.219262 2.780639 2.169148 1.091989 47 H 6.795581 4.715998 3.511010 2.171890 1.092396 48 H 5.800414 4.242643 2.824532 2.173888 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735256 6.613943 5.702600 0.000000 20 C 3.596535 2.537559 1.474721 4.227963 0.000000 21 C 4.717021 3.034927 2.503582 3.719740 1.400148 22 C 5.972975 4.411734 3.775514 2.453606 2.420845 23 C 6.316620 5.202927 4.267032 1.435576 2.792387 24 C 5.538283 4.939200 3.764732 2.454094 2.420862 25 C 4.155605 3.756535 2.486785 3.720525 1.399738 26 C 3.866621 6.243183 5.749487 10.262241 6.751164 27 C 4.882612 7.241889 6.556940 10.503489 7.366948 28 C 6.138334 8.535607 7.910963 11.839775 8.748550 29 C 6.585654 8.991126 8.552290 12.884175 9.541136 30 C 5.873829 8.213050 7.955473 12.697133 9.080788 31 C 4.527285 6.847154 6.598107 11.453719 7.747830 32 H 6.805526 8.010026 7.106827 8.879406 7.184044 33 H 5.698579 7.610972 7.192389 11.229760 8.046710 34 H 2.458000 4.200529 3.180673 7.074624 3.776411 35 H 2.119983 4.266775 4.328937 9.790768 5.699071 36 H 3.489964 1.079757 2.208545 6.611139 2.939757 37 H 4.822922 2.753656 2.729099 4.584930 2.160950 38 H 6.859834 5.077514 4.648856 2.674877 3.403761 39 H 6.179780 5.875622 4.633399 2.675719 3.403882 40 H 3.777964 4.022728 2.686198 4.594122 2.150693 41 H 4.904764 7.145203 6.286121 9.746329 6.909146 42 H 7.650930 10.058979 9.630205 13.903063 10.613134 43 H 6.517111 8.771360 8.654341 13.588141 9.854688 44 H 3.358102 5.097093 4.952372 9.789537 6.060373 45 H 2.577503 3.928733 3.507314 8.031009 4.422300 46 H 2.771908 4.807050 4.203499 8.591565 5.103910 47 H 2.697661 4.501464 4.416769 9.467850 5.611449 48 H 3.440311 5.716730 5.412958 10.250701 6.539070 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007198 9.044283 9.000862 7.907670 6.705003 27 C 8.681533 9.584465 9.342070 8.136463 7.060617 28 C 10.064741 10.967885 10.702897 9.477253 8.425692 29 C 10.819729 11.822546 11.684536 10.514452 9.381439 30 C 10.294130 11.397375 11.421877 10.345893 9.123421 31 C 8.937383 10.064960 10.149434 9.123943 7.869176 32 H 7.940697 8.373327 8.098143 7.350384 6.863139 33 H 9.044897 10.002112 10.062680 9.176371 8.129677 34 H 5.095229 5.981326 5.821096 4.711774 3.530206 35 H 6.793310 8.061523 8.386154 7.534945 6.162566 36 H 2.942459 4.261709 5.272141 5.280900 4.280841 37 H 1.084442 2.133518 3.385782 3.873021 3.401677 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242467 9.030488 8.656130 7.397784 6.423742 42 H 11.897795 12.889503 12.723564 11.533880 10.422740 43 H 11.020915 12.176324 12.284274 11.254721 9.999541 44 H 6.997749 8.150151 8.470716 7.718385 6.494103 45 H 5.340761 6.428803 6.725030 6.024324 4.850982 46 H 6.462656 7.449675 7.320090 6.160185 4.928769 47 H 6.816860 7.974136 8.116896 7.144132 5.827949 48 H 7.844613 8.946769 8.938898 7.825416 6.543273 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442929 2.786013 2.380964 1.390395 0.000000 31 C 1.394848 2.378990 2.720684 2.393949 1.384266 32 H 5.566394 5.501163 6.282205 7.050937 7.102987 33 H 3.044379 3.530665 3.905610 3.892681 3.446298 34 H 3.196981 3.608851 4.993296 5.876875 5.635210 35 H 2.757784 4.039505 4.998074 5.054821 4.098672 36 H 7.296760 8.317026 9.605672 10.030738 9.208135 37 H 8.305088 9.120048 10.488745 11.129250 10.479345 38 H 10.015572 10.600526 11.984776 12.809253 12.338360 39 H 8.135271 8.179760 9.467696 10.597795 10.570782 40 H 5.900502 6.141376 7.484826 8.489592 8.322624 41 H 2.145856 1.081632 2.146142 3.402921 3.867540 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868922 3.377562 2.162369 1.083405 44 H 2.750507 3.990030 4.925176 4.984089 4.055952 45 H 3.461275 4.469455 5.690247 6.121066 5.430034 46 H 3.332325 3.678564 4.771537 5.477297 5.249528 47 H 4.010724 4.743418 5.667727 5.991369 5.427281 48 H 2.669067 3.205890 3.957442 4.272407 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408650 0.000000 33 H 2.985981 4.162233 0.000000 34 H 4.435169 5.011691 4.928185 0.000000 35 H 2.823042 7.125880 4.723290 3.494287 0.000000 36 H 7.844653 8.823032 8.540705 5.240527 5.211906 37 H 9.100590 8.398341 9.218013 5.625610 6.805886 38 H 10.991387 9.119218 10.834682 7.002007 8.928464 39 H 9.425120 7.398907 9.454993 4.997811 8.072671 40 H 7.126267 6.511605 7.555823 2.755348 5.623752 41 H 3.366939 5.159825 4.110212 3.168628 4.522113 42 H 3.386794 7.810675 4.654765 6.930188 6.062239 43 H 2.135496 7.896118 3.966753 6.556835 4.571289 44 H 2.819286 5.160305 2.701165 3.632100 2.565255 45 H 4.112938 4.601921 3.798857 2.537847 3.069252 46 H 4.259587 7.385461 6.174161 2.651960 3.061316 47 H 4.434028 8.583950 6.759062 3.894348 2.513403 48 H 3.078326 7.834842 5.639215 3.746458 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726984 2.457851 0.000000 39 H 6.291337 4.956959 4.302715 0.000000 40 H 4.746941 4.297684 4.956361 2.472530 0.000000 41 H 8.220937 8.792530 10.068857 7.338558 5.459778 42 H 11.094691 12.212332 13.880688 11.576533 9.511226 43 H 9.717310 11.122342 13.085486 11.532084 9.240368 44 H 5.987347 7.000815 8.946533 8.243037 6.075971 45 H 4.834412 5.445763 7.240977 6.599170 4.560151 46 H 5.817973 6.900197 8.476799 6.381423 4.041165 47 H 5.393476 7.007554 8.908238 7.555132 5.156941 48 H 6.714554 8.126173 9.937411 8.086665 5.700745 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472653 5.980949 4.535906 0.000000 45 H 4.538768 7.176191 6.086167 1.772236 0.000000 46 H 3.518022 6.437414 6.084115 4.762100 4.409456 47 H 4.912125 6.911105 6.007956 4.909482 4.851873 48 H 3.563595 5.173871 4.576151 4.425155 4.755293 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320478 0.0729812 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5158439928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4733894038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000795 0.000001545 0.000000921 2 9 0.000000094 0.000002009 0.000001641 3 9 -0.000002197 0.000000041 0.000000083 4 8 -0.000001290 0.000000924 -0.000000589 5 7 0.000002023 -0.000001668 0.000000437 6 7 0.000000182 -0.000000650 -0.000000141 7 7 0.000001104 -0.000000848 0.000000778 8 7 0.000000480 -0.000000142 0.000000637 9 7 -0.000000008 -0.000003320 -0.000001676 10 6 0.000002727 -0.000001799 -0.000001353 11 6 0.000002487 0.000000403 -0.000000314 12 6 0.000000883 0.000001217 0.000000624 13 6 0.000001257 -0.000001037 0.000000178 14 6 -0.000000741 0.000000979 0.000000598 15 6 -0.000001142 0.000000909 0.000000283 16 6 -0.000001430 0.000001105 0.000000243 17 6 0.000000421 0.000000713 0.000001103 18 6 0.000000006 0.000000655 -0.000000341 19 6 -0.000000220 -0.000002068 -0.000001736 20 6 0.000000131 -0.000000610 -0.000000438 21 6 0.000000579 -0.000000476 -0.000000282 22 6 0.000000323 -0.000001194 -0.000000546 23 6 -0.000000141 -0.000001940 -0.000001368 24 6 -0.000000367 -0.000001872 -0.000000962 25 6 -0.000001385 -0.000000650 -0.000000513 26 6 -0.000000578 0.000000804 0.000000198 27 6 -0.000001214 0.000000409 0.000000191 28 6 0.000000317 0.000000008 -0.000001510 29 6 -0.000000666 0.000000798 0.000001056 30 6 -0.000000518 0.000001517 0.000000734 31 6 0.000000446 0.000000801 0.000000356 32 1 0.000001918 -0.000002280 -0.000000630 33 1 0.000001422 -0.000000284 0.000000521 34 1 -0.000000507 -0.000000566 0.000000047 35 1 0.000000065 0.000001752 0.000000785 36 1 0.000000035 0.000001191 0.000000833 37 1 0.000000666 -0.000000012 0.000000042 38 1 0.000000788 -0.000001311 -0.000000686 39 1 -0.000001093 -0.000002103 -0.000001505 40 1 -0.000000958 -0.000000927 -0.000000963 41 1 -0.000000883 -0.000000470 -0.000000587 42 1 -0.000000728 0.000001013 0.000000233 43 1 0.000000117 0.000001898 0.000001100 44 1 0.000001042 0.000000996 0.000000946 45 1 0.000001301 -0.000000054 0.000000395 46 1 -0.000001977 0.000000943 -0.000000034 47 1 -0.000001837 0.000001858 0.000000662 48 1 -0.000001723 0.000001794 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001316 RMS 0.000000219 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.81D-10 DEPred=-1.73D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.16D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00196 0.00289 0.00326 0.00573 0.00837 Eigenvalues --- 0.00902 0.01095 0.01328 0.01543 0.01640 Eigenvalues --- 0.01798 0.01860 0.02027 0.02102 0.02109 Eigenvalues --- 0.02156 0.02164 0.02191 0.02194 0.02203 Eigenvalues --- 0.02216 0.02219 0.02225 0.02235 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02289 0.02412 Eigenvalues --- 0.02426 0.02497 0.02588 0.03094 0.04337 Eigenvalues --- 0.04745 0.04975 0.05225 0.05450 0.05559 Eigenvalues --- 0.05633 0.05916 0.06240 0.06568 0.06967 Eigenvalues --- 0.07129 0.08363 0.08476 0.09497 0.12716 Eigenvalues --- 0.15397 0.15640 0.15874 0.15986 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16021 0.16063 0.16294 0.17119 0.18031 Eigenvalues --- 0.18840 0.19541 0.20674 0.22002 0.22216 Eigenvalues --- 0.22733 0.22942 0.23319 0.23444 0.23936 Eigenvalues --- 0.24173 0.24687 0.24776 0.24898 0.24988 Eigenvalues --- 0.25039 0.25140 0.25541 0.25919 0.26422 Eigenvalues --- 0.27474 0.28229 0.29212 0.30020 0.30370 Eigenvalues --- 0.31313 0.32914 0.34382 0.34541 0.34598 Eigenvalues --- 0.34638 0.34762 0.34872 0.35066 0.35385 Eigenvalues --- 0.35445 0.35504 0.35557 0.35586 0.35608 Eigenvalues --- 0.35641 0.35855 0.35906 0.36083 0.36479 Eigenvalues --- 0.39593 0.40185 0.40723 0.42115 0.42593 Eigenvalues --- 0.43087 0.43843 0.45465 0.45855 0.46753 Eigenvalues --- 0.46769 0.47035 0.47170 0.47413 0.47749 Eigenvalues --- 0.47940 0.48255 0.49906 0.51317 0.52516 Eigenvalues --- 0.53051 0.53691 0.54060 0.56155 0.59702 Eigenvalues --- 0.64509 0.67333 1.28466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.71783035D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.82862 0.06786 -0.01633 0.09083 0.02901 Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92940 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90792 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14565 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24690 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12786 0.00000 0.00000 0.00001 0.00001 3.12787 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11272 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25625 0.00000 -0.00001 0.00001 0.00000 1.25625 D6 -0.85781 0.00000 -0.00001 0.00001 0.00000 -0.85780 D7 -2.95841 0.00000 -0.00001 0.00001 0.00000 -2.95841 D8 0.00533 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08612 0.00000 0.00001 0.00001 0.00001 3.08613 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14114 D12 -3.08072 0.00000 -0.00001 -0.00001 -0.00002 -3.08074 D13 0.06780 0.00000 -0.00001 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-1.06643 0.00000 0.00000 0.00000 0.00000 -1.06643 D52 -2.13163 0.00000 0.00000 0.00000 0.00000 -2.13163 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00612 0.00000 0.00000 -0.00001 0.00000 1.00612 D55 3.10287 0.00000 0.00000 0.00000 0.00000 3.10286 D56 -1.08934 0.00000 0.00000 0.00000 0.00000 -1.08934 D57 -1.13242 0.00000 0.00000 -0.00001 0.00000 -1.13243 D58 0.96432 0.00000 0.00000 -0.00001 0.00000 0.96432 D59 3.05530 0.00000 0.00000 -0.00001 0.00000 3.05529 D60 3.08406 0.00000 0.00000 -0.00001 -0.00001 3.08406 D61 -1.10238 0.00000 0.00000 -0.00001 0.00000 -1.10239 D62 0.98859 0.00000 0.00000 -0.00001 -0.00001 0.98859 D63 2.36919 0.00000 0.00001 -0.00002 -0.00001 2.36918 D64 -0.78760 0.00000 0.00001 -0.00001 0.00000 -0.78760 D65 -1.76534 0.00000 0.00001 -0.00002 -0.00001 -1.76535 D66 1.36106 0.00000 0.00001 -0.00001 0.00000 1.36106 D67 0.30917 0.00000 0.00001 -0.00002 -0.00001 0.30916 D68 -2.84762 0.00000 0.00001 -0.00001 0.00000 -2.84761 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02657 0.00000 0.00000 0.00000 0.00000 -0.02658 D73 2.83220 0.00000 -0.00003 0.00000 -0.00003 2.83217 D74 -0.30738 0.00000 -0.00003 0.00000 -0.00003 -0.30741 D75 -0.32079 0.00000 -0.00003 0.00000 -0.00003 -0.32082 D76 2.82282 0.00000 -0.00003 0.00000 -0.00003 2.82279 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D82 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.559181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992635 7.926543 6.675242 2 9 0 -2.011079 10.810908 2.836071 3 9 0 2.407503 9.475491 -0.003927 4 8 0 1.073059 8.394012 4.466421 5 7 0 1.118121 11.166424 5.086353 6 7 0 2.147318 10.903153 5.923060 7 7 0 2.707367 12.541359 4.468116 8 7 0 -0.510645 7.358242 6.485542 9 7 0 3.788853 4.284091 11.981140 10 6 0 3.071329 11.752181 5.513503 11 6 0 1.472447 12.138330 4.227574 12 6 0 -0.105267 10.395391 5.143726 13 6 0 -0.064976 9.168784 4.191144 14 6 0 -1.364825 8.317863 4.370486 15 6 0 -1.371787 7.102341 3.432278 16 6 0 -1.498395 7.858189 5.798840 17 6 0 -2.208896 7.235810 8.039383 18 6 0 -0.890382 7.007812 7.764738 19 6 0 2.997763 4.746609 11.270293 20 6 0 0.110307 6.430650 8.681420 21 6 0 -0.108017 6.400612 10.064115 22 6 0 0.833014 5.846167 10.916719 23 6 0 2.017869 5.318566 10.390776 24 6 0 2.251860 5.351229 9.011834 25 6 0 1.301454 5.904490 8.168011 26 6 0 0.059998 9.653243 2.749258 27 6 0 1.185439 9.328302 1.994141 28 6 0 1.309457 9.803727 0.698837 29 6 0 0.347721 10.603867 0.104638 30 6 0 -0.780725 10.934338 0.846659 31 6 0 -0.903028 10.458094 2.140655 32 1 0 4.039994 11.808514 5.989519 33 1 0 0.808434 12.516426 3.463639 34 1 0 0.910466 7.951912 5.318865 35 1 0 -2.220211 8.954507 4.134088 36 1 0 -2.757283 7.022101 8.944632 37 1 0 -1.011279 6.828157 10.485231 38 1 0 0.658496 5.828327 11.986307 39 1 0 3.170977 4.942956 8.607415 40 1 0 1.476626 5.926328 7.098918 41 1 0 1.960002 8.709516 2.426674 42 1 0 0.479584 10.958447 -0.910313 43 1 0 -1.565103 11.557143 0.433584 44 1 0 -0.945441 11.045519 4.897733 45 1 0 -0.212803 10.060175 6.175685 46 1 0 -0.491224 6.482450 3.613334 47 1 0 -2.267184 6.499177 3.598970 48 1 0 -1.363637 7.424538 2.388631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901249 0.000000 3 F 8.727659 5.419668 0.000000 4 O 4.650514 4.243976 4.788982 0.000000 5 N 5.469891 3.870665 5.516586 2.841234 0.000000 6 N 5.987078 5.179795 6.102056 3.093803 1.352271 7 N 7.658848 5.284105 5.430344 4.457741 2.190518 8 N 2.553277 5.243171 7.423715 2.767271 4.371825 9 N 9.349256 12.644003 13.133948 8.985431 10.101356 10 C 7.263388 5.821126 6.005499 4.045586 2.083409 11 C 6.608115 3.979106 5.086319 3.773126 1.344490 12 C 4.096052 3.021596 5.801600 2.419238 1.447225 13 C 4.035479 2.884460 4.879123 1.403984 2.488309 14 C 2.848648 2.997890 5.891184 2.440959 3.846009 15 C 3.717965 3.810200 5.632263 2.952141 5.045034 16 C 1.733639 4.214189 7.179402 2.945305 4.277640 17 C 1.718208 6.316241 9.540553 4.987857 5.936257 18 C 2.539790 6.325445 8.793045 4.081121 5.338715 19 C 8.192151 11.532577 12.240048 7.956174 9.109785 20 C 3.986313 7.606250 9.485959 4.748462 6.030567 21 C 4.704672 8.678535 10.823502 6.058280 6.999606 22 C 6.078954 9.901231 11.615142 6.939415 7.898074 23 C 6.761056 10.172109 11.201861 6.741589 7.946313 24 C 6.292585 9.280128 9.915528 5.595433 7.107126 25 C 4.975566 7.967145 8.986433 4.466728 6.100670 26 C 5.264353 2.374255 3.622486 2.358093 2.978481 27 C 6.429147 3.622802 2.346781 2.645316 3.597917 28 C 7.599291 4.075309 1.344366 4.029624 4.598245 29 C 7.842122 3.614904 2.351110 4.943149 5.072226 30 C 6.921832 2.342385 3.607843 4.795044 4.651289 31 C 5.598007 1.354938 4.065017 3.684364 3.641965 32 H 8.062120 6.896009 6.635467 4.772982 3.124953 33 H 6.769752 3.354443 4.881427 4.250870 2.133451 34 H 4.132142 4.782630 5.735376 0.973935 3.229592 35 H 2.847949 2.274820 6.229794 3.357116 4.116290 36 H 2.454289 7.226783 10.619362 6.050457 6.861522 37 H 4.432633 8.681678 11.345434 6.559149 7.245880 38 H 6.777955 10.755443 12.654112 7.956336 8.735897 39 H 7.115138 9.725995 9.761249 5.784365 7.439331 40 H 4.914738 7.361730 7.994592 3.630754 5.624726 41 H 6.572060 4.511423 2.587431 2.246503 3.717398 42 H 8.876338 4.501174 2.595682 5.986469 6.034152 43 H 7.360530 2.554938 4.506250 5.764467 5.385222 44 H 4.132620 2.332612 6.142760 3.360188 2.075688 45 H 3.539690 3.866577 6.737616 2.711295 2.044942 46 H 4.209245 4.652918 5.517743 2.613199 5.167145 47 H 3.468011 4.386185 6.609993 3.937016 5.954476 48 H 4.613098 3.476620 4.914493 3.345830 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466268 6.425754 0.000000 9 N 9.121784 11.215953 7.624807 0.000000 10 C 1.319993 1.359449 5.751705 9.905429 0.000000 11 C 2.203585 1.321106 5.646266 11.277082 2.087857 12 C 2.437073 3.601741 3.345008 9.963051 3.473958 13 C 3.301789 4.374570 2.956510 9.969767 4.273053 14 C 4.629186 5.867726 2.474664 10.037618 5.725426 15 C 5.747544 6.877163 3.182683 10.375826 6.759718 16 C 4.751680 6.433610 1.302750 8.885381 6.010572 17 C 6.074934 8.066749 2.305095 7.760353 7.393135 18 C 5.271914 7.377781 1.379617 6.862356 6.578165 19 C 8.198732 10.349496 6.482546 1.159762 9.067750 20 C 5.635712 7.863677 2.463308 5.387723 6.864550 21 C 6.519797 8.772136 3.726304 4.831174 7.710746 22 C 7.227526 9.482788 4.871049 3.508569 8.311787 23 C 7.152962 9.366005 5.079814 2.595338 8.141804 24 C 6.354157 8.517677 4.247550 3.509688 7.340438 25 C 5.544540 7.727473 2.868415 4.832473 6.661409 26 C 3.999024 4.278346 4.421819 11.311931 4.595074 27 C 4.340712 4.331346 5.189463 11.487470 4.670940 28 C 5.404004 4.863769 6.540576 12.802505 5.484676 29 C 6.097717 5.325575 7.210188 13.886405 6.163804 30 C 5.860397 5.278660 6.682695 13.750763 6.106277 31 C 4.879475 4.774099 5.351737 12.528655 5.370873 32 H 2.099123 2.151190 6.384300 9.621826 1.080776 33 H 3.231720 2.148382 6.121988 12.214829 3.147492 34 H 3.256482 5.001564 1.932133 8.131662 4.375986 35 H 5.106168 6.103942 3.316627 10.931507 6.142489 36 H 6.946048 8.964586 3.347760 7.718094 8.253425 37 H 6.884455 9.092561 4.065603 5.634828 8.101344 38 H 8.045708 10.285225 5.828031 3.490534 9.100055 39 H 6.616464 8.665129 4.887770 3.492548 7.479824 40 H 5.157641 7.224574 2.525045 5.646186 6.244773 41 H 4.131809 4.405571 4.940086 10.687230 4.474524 42 H 7.034158 6.032921 8.284969 14.889185 6.972271 43 H 6.659138 5.958199 7.441025 14.659747 6.880416 44 H 3.261399 3.970531 4.038093 10.876814 4.124680 45 H 2.518849 4.195171 2.735903 9.114806 3.753251 46 H 5.642637 6.904493 3.002827 9.652565 6.638712 47 H 6.654639 7.874613 3.486506 10.575583 7.730408 48 H 6.076163 6.861428 4.185293 11.332554 6.939902 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344129 1.553576 0.000000 14 C 4.760936 2.549610 1.563918 0.000000 15 C 5.838094 3.921390 2.560043 1.535504 0.000000 16 C 5.441910 2.967722 2.521317 1.506432 2.487559 17 C 7.219202 4.774205 4.810585 3.917155 4.684440 18 C 6.664586 4.354515 4.256956 3.669098 4.360148 19 C 10.322986 8.892265 8.891027 8.910296 9.277765 20 C 7.366803 5.317981 5.262194 4.931708 5.495567 21 C 8.335736 6.337862 6.492797 6.137820 6.787547 22 C 9.205697 7.409674 7.555100 7.334368 7.902909 23 C 9.208243 7.603512 7.589326 7.528765 7.943067 24 C 8.340346 6.779519 6.571187 6.589646 6.879582 25 C 7.376791 5.594047 5.323366 5.230164 5.568504 26 C 3.218087 2.512284 1.526222 2.538059 3.003935 27 C 3.600952 3.567140 2.532944 3.629304 3.682736 28 C 4.234256 4.701973 3.806366 4.779182 4.685964 29 C 4.540725 5.063701 4.350783 5.133818 5.127434 30 C 4.237566 4.383091 3.849033 4.427693 4.660363 31 C 3.580685 3.107859 2.563036 3.125058 3.626169 32 H 3.131378 4.460435 5.201260 6.634606 7.614126 33 H 1.080494 2.855929 3.535366 4.813872 5.836666 34 H 4.362663 2.651976 1.924583 2.492047 3.080530 35 H 4.876597 2.751091 2.166613 1.092193 2.154734 36 H 8.143529 5.732291 5.869618 4.953862 5.684372 37 H 8.574678 6.486732 6.781560 6.303517 7.067480 38 H 10.033773 8.262102 8.511559 8.263919 8.883500 39 H 8.593103 7.242925 6.916102 7.065060 7.216765 40 H 6.843508 5.128127 4.620088 4.608430 4.789646 41 H 3.903551 3.806557 2.724851 3.871210 3.833415 42 H 5.364306 6.108229 5.433626 6.185577 6.095508 43 H 4.894778 5.066184 4.698287 5.102180 5.373528 44 H 2.736701 1.090445 2.190119 2.809623 4.228236 45 H 3.309673 1.090355 2.180558 2.760716 4.197416 46 H 6.018495 4.219262 2.780637 2.169147 1.091988 47 H 6.795589 4.715998 3.511010 2.171889 1.092396 48 H 5.800424 4.242642 2.824530 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702598 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717017 3.034927 2.503581 3.719740 1.400148 22 C 5.972972 4.411733 3.775513 2.453606 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538284 4.939195 3.764731 2.454094 2.420861 25 C 4.155607 3.756530 2.486784 3.720525 1.399737 26 C 3.866621 6.243179 5.749484 10.262240 6.751161 27 C 4.882615 7.241891 6.556943 10.503496 7.366953 28 C 6.138337 8.535609 7.910967 11.839785 8.748556 29 C 6.585653 8.991122 8.552289 12.884178 9.541137 30 C 5.873826 8.213042 7.955467 12.697130 9.080783 31 C 4.527282 6.847145 6.598099 11.453712 7.747822 32 H 6.805526 8.010006 7.106811 8.879377 7.184024 33 H 5.698579 7.610954 7.192375 11.229741 8.046694 34 H 2.458002 4.200528 3.180672 7.074622 3.776409 35 H 2.119984 4.266776 4.328936 9.790765 5.699070 36 H 3.489964 1.079757 2.208546 6.611136 2.939757 37 H 4.822915 2.753659 2.729097 4.584930 2.160949 38 H 6.859830 5.077515 4.648855 2.674876 3.403761 39 H 6.179783 5.875617 4.633397 2.675719 3.403881 40 H 3.777967 4.022721 2.686196 4.594123 2.150692 41 H 4.904770 7.145209 6.286128 9.746342 6.909156 42 H 7.650930 10.058976 9.630204 13.903069 10.613135 43 H 6.517107 8.771349 8.654333 13.588134 9.854681 44 H 3.358098 5.097074 4.952356 9.789517 6.060355 45 H 2.577499 3.928714 3.507296 8.030987 4.422280 46 H 2.771911 4.807064 4.203509 8.591578 5.103922 47 H 2.697661 4.501477 4.416777 9.467860 5.611458 48 H 3.440311 5.716737 5.412962 10.250710 6.539076 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007182 9.044269 9.000860 7.907682 6.705017 27 C 8.681525 9.584460 9.342077 8.136484 7.060639 28 C 10.064733 10.967880 10.702906 9.477277 8.425715 29 C 10.819715 11.822534 11.684538 10.514470 9.381457 30 C 10.294110 11.397357 11.421873 10.345905 9.123434 31 C 8.937360 10.064940 10.149428 9.123951 7.869185 32 H 7.940639 8.373267 8.098116 7.350397 6.863158 33 H 9.044852 10.002068 10.062661 9.176382 8.129692 34 H 5.095217 5.981315 5.821094 4.711784 3.530219 35 H 6.793303 8.061516 8.386152 7.534947 6.162570 36 H 2.942465 4.261712 5.272138 5.280894 4.280835 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242465 9.030489 8.656143 7.397810 6.423769 42 H 11.897781 12.889492 12.723568 11.533900 10.422760 43 H 11.020891 12.176302 12.284267 11.254730 9.999550 44 H 6.997709 8.150114 8.470698 7.718386 6.494108 45 H 5.340718 6.428763 6.725009 6.024323 4.850985 46 H 6.462671 7.449691 7.320102 6.160193 4.928775 47 H 6.816877 7.974152 8.116906 7.144133 5.827948 48 H 7.844620 8.946777 8.938906 7.825423 6.543279 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428798 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720685 2.393949 1.384266 32 H 5.566404 5.501181 6.282223 7.050949 7.102994 33 H 3.044390 3.530680 3.905624 3.892689 3.446304 34 H 3.196984 3.608858 4.993303 5.876879 5.635212 35 H 2.757778 4.039499 4.998068 5.054813 4.098663 36 H 7.296756 8.317028 9.605673 10.030732 9.208124 37 H 8.305059 9.120027 10.488724 11.129221 10.479310 38 H 10.015551 10.600514 11.984763 12.809232 12.338333 39 H 8.135293 8.179793 9.467733 10.597825 10.570806 40 H 5.900532 6.141414 7.484865 8.489626 8.322652 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750506 3.990030 4.925175 4.984084 4.055946 45 H 3.461273 4.469455 5.690247 6.121062 5.430029 46 H 3.332327 3.678567 4.771543 5.477303 5.249534 47 H 4.010726 4.743419 5.667731 5.991374 5.427285 48 H 2.669067 3.205889 3.957445 4.272412 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408655 0.000000 33 H 2.985988 4.162234 0.000000 34 H 4.435169 5.011696 4.928191 0.000000 35 H 2.823034 7.125879 4.723289 3.494286 0.000000 36 H 7.844642 8.823006 8.540681 5.240527 5.211907 37 H 9.100555 8.398258 9.217945 5.625590 6.805872 38 H 10.991358 9.119136 10.834621 7.001992 8.928455 39 H 9.425139 7.398950 9.455025 4.997828 8.072677 40 H 7.126291 6.511662 7.555867 2.755380 5.623761 41 H 3.366938 5.159847 4.110228 3.168636 4.522108 42 H 3.386794 7.810686 4.654772 6.930193 6.062231 43 H 2.135497 7.896120 3.966754 6.556837 4.571281 44 H 2.819281 5.160302 2.701161 3.632099 2.565253 45 H 4.112933 4.601916 3.798853 2.537842 3.069252 46 H 4.259590 7.385469 6.174171 2.651961 3.061315 47 H 4.434030 8.583955 6.759070 3.894347 2.513404 48 H 3.078329 7.834850 5.639225 3.746458 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726990 2.457853 0.000000 39 H 6.291330 4.956959 4.302715 0.000000 40 H 4.746932 4.297683 4.956361 2.472531 0.000000 41 H 8.220944 8.792517 10.068850 7.338596 5.459822 42 H 11.094686 12.212304 13.880668 11.576566 9.511262 43 H 9.717296 11.122303 13.085455 11.532105 9.240394 44 H 5.987324 7.000757 8.946484 8.243052 6.075997 45 H 4.834392 5.445703 7.240927 6.599182 4.560177 46 H 5.817989 6.900213 8.476817 6.381427 4.041164 47 H 5.393491 7.007576 8.908259 7.555127 5.156928 48 H 6.714563 8.126177 9.937420 8.086672 5.700749 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472655 5.980943 4.535898 0.000000 45 H 4.538771 7.176187 6.086161 1.772237 0.000000 46 H 3.518024 6.437421 6.084122 4.762100 4.409453 47 H 4.912125 6.911110 6.007962 4.909482 4.851870 48 H 3.563592 5.173877 4.576158 4.425154 4.755290 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320480 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162414767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737869175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000029 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2219 1098. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1365 733. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000257 0.000001616 0.000001060 2 9 0.000000274 0.000001821 0.000001049 3 9 -0.000001462 -0.000000213 -0.000000452 4 8 -0.000000715 0.000000108 -0.000000531 5 7 0.000001693 -0.000000772 0.000000005 6 7 0.000001012 -0.000000617 -0.000000170 7 7 0.000002179 -0.000001345 -0.000000249 8 7 0.000000149 0.000000092 0.000000310 9 7 -0.000000214 -0.000003035 -0.000001951 10 6 0.000002047 -0.000001627 -0.000000317 11 6 0.000001446 -0.000000117 0.000000478 12 6 0.000000675 0.000000407 0.000000569 13 6 0.000000150 0.000000421 0.000000094 14 6 -0.000000643 0.000000828 0.000000467 15 6 -0.000001219 0.000001370 0.000000351 16 6 -0.000000660 0.000001402 0.000000345 17 6 0.000000165 0.000000938 0.000000697 18 6 -0.000000261 0.000000425 0.000000072 19 6 -0.000000015 -0.000002535 -0.000001436 20 6 0.000000077 -0.000000574 -0.000000248 21 6 0.000000393 -0.000000446 -0.000000197 22 6 0.000000381 -0.000001291 -0.000000636 23 6 -0.000000170 -0.000001762 -0.000001236 24 6 -0.000000372 -0.000001725 -0.000000999 25 6 -0.000000882 -0.000000946 -0.000000790 26 6 -0.000000327 0.000000437 0.000000457 27 6 -0.000001010 0.000000140 0.000000168 28 6 -0.000000584 0.000000215 -0.000000370 29 6 -0.000000732 0.000000882 0.000000446 30 6 -0.000000374 0.000001422 0.000000959 31 6 0.000000206 0.000001265 0.000000747 32 1 0.000002059 -0.000002166 -0.000000718 33 1 0.000001511 -0.000000043 0.000000442 34 1 -0.000000350 -0.000000374 -0.000000382 35 1 -0.000000199 0.000001619 0.000000967 36 1 0.000000353 0.000001156 0.000000668 37 1 0.000000718 -0.000000128 0.000000106 38 1 0.000000711 -0.000001349 -0.000000590 39 1 -0.000000955 -0.000002089 -0.000001572 40 1 -0.000000897 -0.000000846 -0.000000881 41 1 -0.000000849 -0.000000487 -0.000000514 42 1 -0.000000818 0.000001012 0.000000329 43 1 0.000000052 0.000001914 0.000001101 44 1 0.000001355 0.000000901 0.000000957 45 1 0.000001266 0.000000090 0.000000453 46 1 -0.000001869 0.000000763 -0.000000081 47 1 -0.000001858 0.000001740 0.000000578 48 1 -0.000001695 0.000001505 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000117 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.77D-11 DEPred=-4.56D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 7.63D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00277 0.00328 0.00522 0.00831 Eigenvalues --- 0.00898 0.01064 0.01335 0.01511 0.01637 Eigenvalues --- 0.01798 0.01875 0.02026 0.02104 0.02111 Eigenvalues --- 0.02156 0.02166 0.02191 0.02198 0.02203 Eigenvalues --- 0.02217 0.02222 0.02226 0.02239 0.02243 Eigenvalues --- 0.02253 0.02270 0.02277 0.02287 0.02424 Eigenvalues --- 0.02473 0.02500 0.02767 0.03299 0.04335 Eigenvalues --- 0.04603 0.05112 0.05248 0.05555 0.05617 Eigenvalues --- 0.05662 0.05914 0.06442 0.06556 0.07033 Eigenvalues --- 0.07691 0.08356 0.08459 0.09550 0.12712 Eigenvalues --- 0.14912 0.15609 0.15772 0.15932 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16019 0.16053 0.16183 0.17126 0.18265 Eigenvalues --- 0.18893 0.19461 0.20559 0.21817 0.22039 Eigenvalues --- 0.22688 0.22946 0.23247 0.23443 0.23894 Eigenvalues --- 0.24297 0.24572 0.24738 0.24901 0.24989 Eigenvalues --- 0.25011 0.25121 0.25608 0.25931 0.26534 Eigenvalues --- 0.27741 0.28829 0.29373 0.30232 0.30847 Eigenvalues --- 0.31482 0.32914 0.34380 0.34552 0.34600 Eigenvalues --- 0.34678 0.34795 0.34890 0.35073 0.35390 Eigenvalues --- 0.35450 0.35505 0.35561 0.35579 0.35589 Eigenvalues --- 0.35614 0.35894 0.35919 0.36150 0.36442 Eigenvalues --- 0.39578 0.40242 0.41032 0.41953 0.42537 Eigenvalues --- 0.42933 0.43795 0.44801 0.45860 0.46755 Eigenvalues --- 0.46769 0.47066 0.47191 0.47503 0.47766 Eigenvalues --- 0.47824 0.48262 0.50054 0.50802 0.52218 Eigenvalues --- 0.53053 0.53300 0.54123 0.55785 0.59552 Eigenvalues --- 0.64044 0.67629 1.28525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.04504677D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.77009 0.41005 -0.10035 -0.14379 0.06399 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.836724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992640 7.926532 6.675240 2 9 0 -2.011082 10.810916 2.836070 3 9 0 2.407491 9.475478 -0.003933 4 8 0 1.073055 8.394019 4.466421 5 7 0 1.118126 11.166419 5.086359 6 7 0 2.147304 10.903153 5.923091 7 7 0 2.707400 12.541325 4.468127 8 7 0 -0.510646 7.358249 6.485543 9 7 0 3.788864 4.284110 11.981136 10 6 0 3.071333 11.752162 5.513534 11 6 0 1.472479 12.138307 4.227570 12 6 0 -0.105270 10.395398 5.143723 13 6 0 -0.064980 9.168789 4.191143 14 6 0 -1.364830 8.317868 4.370486 15 6 0 -1.371793 7.102347 3.432279 16 6 0 -1.498398 7.858193 5.798840 17 6 0 -2.208899 7.235800 8.039380 18 6 0 -0.890383 7.007812 7.764736 19 6 0 2.997772 4.746624 11.270290 20 6 0 0.110308 6.430653 8.681417 21 6 0 -0.108025 6.400596 10.064111 22 6 0 0.833009 5.846154 10.916714 23 6 0 2.017875 5.318577 10.390773 24 6 0 2.251875 5.351261 9.011832 25 6 0 1.301466 5.904517 8.168011 26 6 0 0.059992 9.653246 2.749256 27 6 0 1.185430 9.328298 1.994137 28 6 0 1.309448 9.803719 0.698832 29 6 0 0.347713 10.603861 0.104633 30 6 0 -0.780731 10.934337 0.846655 31 6 0 -0.903033 10.458097 2.140653 32 1 0 4.039990 11.808492 5.989568 33 1 0 0.808483 12.516396 3.463616 34 1 0 0.910461 7.951917 5.318864 35 1 0 -2.220215 8.954513 4.134090 36 1 0 -2.757289 7.022082 8.944626 37 1 0 -1.011296 6.828123 10.485225 38 1 0 0.658484 5.828298 11.986301 39 1 0 3.171001 4.943007 8.607415 40 1 0 1.476644 5.926370 7.098919 41 1 0 1.959991 8.709511 2.426671 42 1 0 0.479575 10.958437 -0.910319 43 1 0 -1.565108 11.557144 0.433579 44 1 0 -0.945437 11.045533 4.897727 45 1 0 -0.212813 10.060182 6.175682 46 1 0 -0.491227 6.482458 3.613330 47 1 0 -2.267188 6.499181 3.598974 48 1 0 -1.363648 7.424546 2.388631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901260 0.000000 3 F 8.727657 5.419668 0.000000 4 O 4.650516 4.243976 4.788981 0.000000 5 N 5.469900 3.870675 5.516595 2.841224 0.000000 6 N 5.987071 5.179805 6.102095 3.093808 1.352270 7 N 7.658858 5.284126 5.430348 4.457716 2.190518 8 N 2.553277 5.243173 7.423711 2.767270 4.371815 9 N 9.349255 12.644003 13.133940 8.985428 10.101335 10 C 7.263386 5.821143 6.005533 4.045576 2.083409 11 C 6.608133 3.979124 5.086307 3.773099 1.344490 12 C 4.096065 3.021595 5.801602 2.419236 1.447225 13 C 4.035484 2.884461 4.879122 1.403984 2.488308 14 C 2.848648 2.997893 5.891181 2.440960 3.846009 15 C 3.717959 3.810202 5.632254 2.952143 5.045033 16 C 1.733639 4.214194 7.179398 2.945305 4.277638 17 C 1.718208 6.316251 9.540550 4.987858 5.936261 18 C 2.539790 6.325450 8.793041 4.081120 5.338710 19 C 8.192150 11.532576 12.240040 7.956171 9.109765 20 C 3.986312 7.606253 9.485954 4.748461 6.030557 21 C 4.704671 8.678544 10.823503 6.058285 6.999609 22 C 6.078953 9.901239 11.615142 6.939418 7.898072 23 C 6.761056 10.172110 11.201854 6.741586 7.946295 24 C 6.292584 9.280123 9.915514 5.595423 7.107094 25 C 4.975565 7.967140 8.986419 4.466717 6.100639 26 C 5.264356 2.374255 3.622486 2.358093 2.978488 27 C 6.429147 3.622802 2.346781 2.645315 3.597924 28 C 7.599292 4.075310 1.344366 4.029623 4.598256 29 C 7.842124 3.614904 2.351110 4.943148 5.072239 30 C 6.921837 2.342385 3.607843 4.795043 4.651302 31 C 5.598014 1.354939 4.065017 3.684364 3.641976 32 H 8.062112 6.896026 6.635515 4.772977 3.124953 33 H 6.769780 3.354463 4.881384 4.250836 2.133451 34 H 4.132142 4.782631 5.735373 0.973935 3.229582 35 H 2.847951 2.274824 6.229791 3.357116 4.116293 36 H 2.454289 7.226793 10.619360 6.050459 6.861529 37 H 4.432631 8.681693 11.345441 6.559158 7.245896 38 H 6.777954 10.755454 12.654117 7.956343 8.735903 39 H 7.115138 9.725984 9.761227 5.784349 7.439287 40 H 4.914738 7.361719 7.994570 3.630733 5.624681 41 H 6.572058 4.511423 2.587431 2.246502 3.717402 42 H 8.876341 4.501174 2.595682 5.986467 6.034166 43 H 7.360538 2.554938 4.506250 5.764466 5.385236 44 H 4.132645 2.332611 6.142758 3.360187 2.075690 45 H 3.539698 3.866572 6.737619 2.711296 2.044940 46 H 4.209240 4.652918 5.517728 2.613199 5.167138 47 H 3.468000 4.386191 6.609985 3.937016 5.954474 48 H 4.613092 3.476619 4.914486 3.345835 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466251 6.425734 0.000000 9 N 9.121753 11.215903 7.624806 0.000000 10 C 1.319994 1.359449 5.751682 9.905379 0.000000 11 C 2.203585 1.321106 5.646254 11.277050 2.087858 12 C 2.437071 3.601741 3.345009 9.963049 3.473957 13 C 3.301797 4.374563 2.956509 9.969764 4.273055 14 C 4.629186 5.867723 2.474664 10.037617 5.725424 15 C 5.747548 6.877156 3.182685 10.375828 6.759717 16 C 4.751670 6.433604 1.302750 8.885381 6.010561 17 C 6.074921 8.066749 2.305096 7.760353 7.393124 18 C 5.271896 7.377767 1.379617 6.862356 6.578143 19 C 8.198700 10.349449 6.482545 1.159762 9.067701 20 C 5.635688 7.863651 2.463308 5.387723 6.864518 21 C 6.519784 8.772126 3.726305 4.831174 7.710728 22 C 7.227509 9.482770 4.871050 3.508569 8.311762 23 C 7.152931 9.365963 5.079814 2.595338 8.141760 24 C 6.354114 8.517616 4.247548 3.509688 7.340378 25 C 5.544499 7.727419 2.868412 4.832473 6.661354 26 C 3.999045 4.278351 4.421818 11.311928 4.595091 27 C 4.340742 4.331346 5.189459 11.487465 4.670964 28 C 5.404039 4.863779 6.540572 12.802499 5.484709 29 C 6.097750 5.325595 7.210186 13.886400 6.163839 30 C 5.860423 5.278685 6.682694 13.750760 6.106308 31 C 4.879495 4.774118 5.351737 12.528652 5.370896 32 H 2.099123 2.151191 6.384273 9.621761 1.080776 33 H 3.231719 2.148382 6.121979 12.214801 3.147493 34 H 3.256480 5.001540 1.932130 8.131659 4.375971 35 H 5.106168 6.103949 3.316627 10.931506 6.142491 36 H 6.946036 8.964591 3.347760 7.718096 8.253416 37 H 6.884453 9.092571 4.065605 5.634828 8.101342 38 H 8.045698 10.285219 5.828032 3.490534 9.100040 39 H 6.616411 8.665049 4.887767 3.492548 7.479748 40 H 5.157589 7.224503 2.525041 5.646187 6.244704 41 H 4.131840 4.405560 4.940080 10.687223 4.474543 42 H 7.034192 6.032944 8.284966 14.889179 6.972310 43 H 6.659162 5.958230 7.441026 14.659744 6.880448 44 H 3.261394 3.970537 4.038101 10.876816 4.124680 45 H 2.518840 4.195170 2.735902 9.114808 3.753246 46 H 5.642640 6.904474 3.002831 9.652569 6.638704 47 H 6.654639 7.874607 3.486505 10.575582 7.730405 48 H 6.076174 6.861425 4.185294 11.332558 6.939909 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344121 1.553577 0.000000 14 C 4.760935 2.549611 1.563918 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441910 2.967726 2.521317 1.506432 2.487558 17 C 7.219212 4.774217 4.810589 3.917155 4.684436 18 C 6.664581 4.354521 4.256957 3.669098 4.360147 19 C 10.322955 8.892262 8.891024 8.910295 9.277766 20 C 7.366789 5.317984 5.262193 4.931707 5.495567 21 C 8.335738 6.337875 6.492804 6.137821 6.787545 22 C 9.205692 7.409684 7.555104 7.334369 7.902908 23 C 9.208217 7.603512 7.589324 7.528764 7.943068 24 C 8.340301 6.779507 6.571179 6.589644 6.879585 25 C 7.376752 5.594036 5.323357 5.230161 5.568507 26 C 3.218083 2.512285 1.526222 2.538058 3.003932 27 C 3.600940 3.567142 2.532943 3.629301 3.682729 28 C 4.234250 4.701975 3.806367 4.779180 4.685957 29 C 4.540730 5.063702 4.350782 5.133816 5.127428 30 C 4.237579 4.383092 3.849033 4.427693 4.660360 31 C 3.580696 3.107859 2.563037 3.125059 3.626167 32 H 3.131378 4.460433 5.201264 6.634603 7.614126 33 H 1.080494 2.855930 3.535351 4.813870 5.836652 34 H 4.362642 2.651977 1.924583 2.492045 3.080529 35 H 4.876605 2.751092 2.166612 1.092192 2.154734 36 H 8.143544 5.732305 5.869623 4.953862 5.684365 37 H 8.574698 6.486754 6.781571 6.303520 7.067476 38 H 10.033779 8.262118 8.511567 8.263921 8.883497 39 H 8.593042 7.242906 6.916088 7.065056 7.216769 40 H 6.843451 5.128104 4.620070 4.608425 4.789652 41 H 3.903530 3.806559 2.724850 3.871206 3.833406 42 H 5.364313 6.108231 5.433626 6.185575 6.095502 43 H 4.894798 5.066185 4.698287 5.102181 5.373526 44 H 2.736710 1.090445 2.190122 2.809632 4.228242 45 H 3.309676 1.090355 2.180557 2.760712 4.197414 46 H 6.018477 4.219261 2.780635 2.169147 1.091988 47 H 6.795585 4.715999 3.511010 2.171889 1.092396 48 H 5.800419 4.242642 2.824530 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702598 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717018 3.034925 2.503581 3.719740 1.400148 22 C 5.972972 4.411731 3.775513 2.453606 2.420845 23 C 6.316619 5.202923 4.267030 1.435576 2.792386 24 C 5.538282 4.939196 3.764730 2.454094 2.420861 25 C 4.155605 3.756530 2.486783 3.720525 1.399736 26 C 3.866621 6.243182 5.749485 10.262236 6.751160 27 C 4.882613 7.241890 6.556940 10.503491 7.366950 28 C 6.138335 8.535609 7.910965 11.839779 8.748553 29 C 6.585652 8.991124 8.552288 12.884173 9.541135 30 C 5.873827 8.213046 7.955468 12.697127 9.080783 31 C 4.527284 6.847150 6.598101 11.453710 7.747823 32 H 6.805512 8.009985 7.106781 8.879314 7.183983 33 H 5.698582 7.610973 7.192377 11.229715 8.046687 34 H 2.458000 4.200528 3.180671 7.074619 3.776407 35 H 2.119984 4.266778 4.328937 9.790764 5.699070 36 H 3.489964 1.079757 2.208547 6.611138 2.939758 37 H 4.822916 2.753655 2.729097 4.584930 2.160949 38 H 6.859831 5.077512 4.648855 2.674876 3.403761 39 H 6.179780 5.875618 4.633397 2.675720 3.403881 40 H 3.777965 4.022723 2.686196 4.594123 2.150692 41 H 4.904765 7.145206 6.286124 9.746335 6.909151 42 H 7.650929 10.058978 9.630203 13.903063 10.613133 43 H 6.517109 8.771356 8.654336 13.588132 9.854682 44 H 3.358111 5.097096 4.952370 9.789520 6.060365 45 H 2.577498 3.928723 3.507301 8.030989 4.422284 46 H 2.771912 4.807061 4.203510 8.591581 5.103924 47 H 2.697658 4.501467 4.416772 9.467858 5.611454 48 H 3.440310 5.716733 5.412961 10.250712 6.539077 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007188 9.044273 9.000857 7.907672 6.705007 27 C 8.681528 9.584462 9.342072 8.136472 7.060627 28 C 10.064737 10.967882 10.702901 9.477264 8.425703 29 C 10.819719 11.822537 11.684534 10.514458 9.381446 30 C 10.294116 11.397362 11.421871 10.345896 9.123425 31 C 8.937368 10.064945 10.149426 9.123943 7.869177 32 H 7.940609 8.373230 8.098059 7.350325 6.863094 33 H 9.044862 10.002070 10.062640 9.176342 8.129656 34 H 5.095221 5.981318 5.821091 4.711775 3.530208 35 H 6.793305 8.061518 8.386151 7.534944 6.162567 36 H 2.942463 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242467 9.030489 8.656136 7.397796 6.423755 42 H 11.897785 12.889495 12.723564 11.533888 10.422748 43 H 11.020899 12.176308 12.284266 11.254722 9.999543 44 H 6.997730 8.150130 8.470702 7.718381 6.494103 45 H 5.340733 6.428776 6.725012 6.024315 4.850976 46 H 6.462671 7.449692 7.320105 6.160198 4.928781 47 H 6.816868 7.974145 8.116903 7.144136 5.827951 48 H 7.844619 8.946777 8.938908 7.825427 6.543282 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393948 1.384266 32 H 5.566425 5.501213 6.282266 7.050993 7.103031 33 H 3.044369 3.530641 3.905588 3.892668 3.446302 34 H 3.196983 3.608856 4.993301 5.876878 5.635212 35 H 2.757777 4.039496 4.998066 5.054812 4.098664 36 H 7.296759 8.317028 9.605674 10.030735 9.208129 37 H 8.305070 9.120036 10.488733 11.129232 10.479322 38 H 10.015559 10.600519 11.984769 12.809239 12.338342 39 H 8.135278 8.179775 9.467713 10.597807 10.570791 40 H 5.900514 6.141393 7.484845 8.489607 8.322636 41 H 2.145855 1.081632 2.146143 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750505 3.990028 4.925173 4.984081 4.055943 45 H 3.461273 4.469458 5.690249 6.121063 5.430028 46 H 3.332321 3.678555 4.771531 5.477293 5.249527 47 H 4.010724 4.743413 5.667725 5.991370 5.427285 48 H 2.669064 3.205885 3.957440 4.272405 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408681 0.000000 33 H 2.985986 4.162234 0.000000 34 H 4.435169 5.011683 4.928165 0.000000 35 H 2.823035 7.125880 4.723300 3.494284 0.000000 36 H 7.844648 8.822986 8.540707 5.240527 5.211909 37 H 9.100567 8.398244 9.217974 5.625598 6.805876 38 H 10.991368 9.119107 10.834635 7.001997 8.928457 39 H 9.425125 7.398862 9.454966 4.997814 8.072672 40 H 7.126276 6.511587 7.555813 2.755358 5.623756 41 H 3.366938 5.159875 4.110183 3.168634 4.522105 42 H 3.386794 7.810735 4.654753 6.930191 6.062230 43 H 2.135497 7.896157 3.966765 6.556837 4.571283 44 H 2.819280 5.160301 2.701176 3.632103 2.565262 45 H 4.112931 4.601908 3.798860 2.537846 3.069245 46 H 4.259586 7.385464 6.174145 2.651959 3.061314 47 H 4.434031 8.583951 6.759064 3.894344 2.513406 48 H 3.078326 7.834860 5.639210 3.746459 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291334 4.956958 4.302715 0.000000 40 H 4.746936 4.297682 4.956361 2.472531 0.000000 41 H 8.220941 8.792523 10.068855 7.338575 5.459798 42 H 11.094688 12.212315 13.880675 11.576547 9.511243 43 H 9.717303 11.122317 13.085466 11.532091 9.240380 44 H 5.987349 7.000787 8.946507 8.243038 6.075981 45 H 4.834404 5.445728 7.240946 6.599167 4.560157 46 H 5.817984 6.900210 8.476816 6.381434 4.041173 47 H 5.393479 7.007562 8.908249 7.555134 5.156937 48 H 6.714557 8.126174 9.937419 8.086677 5.700754 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472654 5.980940 4.535896 0.000000 45 H 4.538774 7.176188 6.086159 1.772237 0.000000 46 H 3.518010 6.437410 6.084116 4.762104 4.409452 47 H 4.912117 6.911106 6.007963 4.909491 4.851866 48 H 3.563588 5.173870 4.576154 4.425157 4.755287 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729814 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5165061501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4740515848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000010 -0.000004 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2801 2682. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000174 0.000001826 0.000000868 2 9 0.000000449 0.000001667 0.000000955 3 9 -0.000001203 -0.000000271 -0.000000635 4 8 -0.000000414 -0.000000438 -0.000000233 5 7 0.000001627 0.000000129 -0.000000089 6 7 0.000001697 -0.000001229 -0.000000373 7 7 0.000001917 -0.000000934 -0.000000082 8 7 -0.000000423 0.000000290 0.000000291 9 7 -0.000000177 -0.000003005 -0.000001940 10 6 0.000001784 -0.000001750 -0.000000174 11 6 0.000001495 -0.000000646 0.000000373 12 6 0.000000392 -0.000000051 0.000000654 13 6 -0.000000125 0.000000890 0.000000037 14 6 -0.000000655 0.000000853 0.000000746 15 6 -0.000001284 0.000001540 0.000000396 16 6 -0.000000376 0.000001171 0.000000346 17 6 0.000000055 0.000001036 0.000000497 18 6 -0.000000003 0.000000215 0.000000102 19 6 -0.000000291 -0.000002512 -0.000001631 20 6 0.000000030 -0.000000443 -0.000000147 21 6 0.000000366 -0.000000534 -0.000000186 22 6 0.000000737 -0.000001312 -0.000000736 23 6 -0.000000193 -0.000001700 -0.000001155 24 6 -0.000000538 -0.000001786 -0.000000845 25 6 -0.000000502 -0.000001093 -0.000000801 26 6 -0.000000288 0.000000414 0.000000459 27 6 -0.000000637 0.000000068 -0.000000238 28 6 -0.000001033 0.000000245 0.000000290 29 6 -0.000000643 0.000000901 0.000000147 30 6 -0.000000189 0.000001413 0.000000832 31 6 -0.000000188 0.000001473 0.000001039 32 1 0.000002086 -0.000002120 -0.000000772 33 1 0.000001557 0.000000055 0.000000532 34 1 -0.000000300 -0.000000177 -0.000000514 35 1 -0.000000300 0.000001681 0.000000970 36 1 0.000000444 0.000001178 0.000000774 37 1 0.000000766 -0.000000048 0.000000176 38 1 0.000000718 -0.000001250 -0.000000573 39 1 -0.000001003 -0.000002170 -0.000001604 40 1 -0.000000936 -0.000000949 -0.000000833 41 1 -0.000000912 -0.000000411 -0.000000541 42 1 -0.000000869 0.000001030 0.000000398 43 1 0.000000001 0.000001932 0.000001116 44 1 0.000001357 0.000000836 0.000000840 45 1 0.000001213 0.000000200 0.000000502 46 1 -0.000001844 0.000000696 -0.000000109 47 1 -0.000001855 0.000001704 0.000000513 48 1 -0.000001683 0.000001386 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003005 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000447 RMS 0.000000129 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= 7.14D-11 DEPred=-2.84D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00196 0.00287 0.00366 0.00611 0.00844 Eigenvalues --- 0.00897 0.01092 0.01394 0.01613 0.01723 Eigenvalues --- 0.01801 0.01891 0.02012 0.02099 0.02109 Eigenvalues --- 0.02156 0.02169 0.02191 0.02201 0.02204 Eigenvalues --- 0.02218 0.02224 0.02235 0.02242 0.02251 Eigenvalues --- 0.02259 0.02271 0.02279 0.02303 0.02413 Eigenvalues --- 0.02452 0.02506 0.02940 0.03359 0.04374 Eigenvalues --- 0.04528 0.05116 0.05392 0.05553 0.05596 Eigenvalues --- 0.05646 0.05979 0.06435 0.06536 0.06780 Eigenvalues --- 0.07833 0.08341 0.08433 0.09557 0.12639 Eigenvalues --- 0.14844 0.15537 0.15748 0.15911 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16016 0.16042 0.16174 0.17195 0.18152 Eigenvalues --- 0.18863 0.19370 0.21311 0.22027 0.22086 Eigenvalues --- 0.22779 0.22945 0.23146 0.23542 0.23982 Eigenvalues --- 0.24234 0.24506 0.24699 0.24925 0.24984 Eigenvalues --- 0.25022 0.25229 0.25831 0.26213 0.26474 Eigenvalues --- 0.27768 0.29043 0.29543 0.30136 0.31046 Eigenvalues --- 0.31256 0.32906 0.34451 0.34498 0.34595 Eigenvalues --- 0.34697 0.34778 0.34835 0.35070 0.35416 Eigenvalues --- 0.35504 0.35513 0.35557 0.35565 0.35592 Eigenvalues --- 0.35678 0.35915 0.35932 0.36286 0.36540 Eigenvalues --- 0.39346 0.40328 0.40898 0.42393 0.42483 Eigenvalues --- 0.42841 0.43675 0.44367 0.45868 0.46570 Eigenvalues --- 0.46763 0.47076 0.47089 0.47241 0.47714 Eigenvalues --- 0.47942 0.48236 0.49133 0.50558 0.52181 Eigenvalues --- 0.53062 0.53429 0.54201 0.55750 0.59550 Eigenvalues --- 0.63968 0.67632 1.28460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.05601827D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.45193 0.56333 0.02957 -0.01585 -0.02898 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.058688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.926554 6.675248 2 9 0 -2.011084 10.810908 2.836063 3 9 0 2.407504 9.475483 -0.003923 4 8 0 1.073058 8.394022 4.466422 5 7 0 1.118119 11.166428 5.086353 6 7 0 2.147305 10.903168 5.923076 7 7 0 2.707376 12.541350 4.468114 8 7 0 -0.510645 7.358244 6.485543 9 7 0 3.788854 4.284081 11.981132 10 6 0 3.071324 11.752187 5.513516 11 6 0 1.472457 12.138323 4.227565 12 6 0 -0.105271 10.395398 5.143725 13 6 0 -0.064979 9.168790 4.191144 14 6 0 -1.364826 8.317865 4.370488 15 6 0 -1.371785 7.102341 3.432283 16 6 0 -1.498395 7.858195 5.798843 17 6 0 -2.208893 7.235819 8.039387 18 6 0 -0.890381 7.007816 7.764740 19 6 0 2.997764 4.746601 11.270287 20 6 0 0.110308 6.430650 8.681419 21 6 0 -0.108018 6.400603 10.064114 22 6 0 0.833013 5.846154 10.916716 23 6 0 2.017870 5.318560 10.390772 24 6 0 2.251863 5.351233 9.011830 25 6 0 1.301457 5.904496 8.168010 26 6 0 0.059995 9.653245 2.749258 27 6 0 1.185436 9.328301 1.994143 28 6 0 1.309457 9.803721 0.698837 29 6 0 0.347721 10.603859 0.104635 30 6 0 -0.780727 10.934332 0.846653 31 6 0 -0.903031 10.458093 2.140650 32 1 0 4.039984 11.808524 5.989542 33 1 0 0.808452 12.516409 3.463618 34 1 0 0.910464 7.951918 5.318864 35 1 0 -2.220213 8.954507 4.134088 36 1 0 -2.757281 7.022111 8.944636 37 1 0 -1.011282 6.828143 10.485231 38 1 0 0.658493 5.828307 11.986304 39 1 0 3.170982 4.942965 8.607411 40 1 0 1.476630 5.926341 7.098917 41 1 0 1.959998 8.709517 2.426680 42 1 0 0.479585 10.958435 -0.910317 43 1 0 -1.565104 11.557135 0.433573 44 1 0 -0.945444 11.045528 4.897733 45 1 0 -0.212805 10.060182 6.175684 46 1 0 -0.491219 6.482453 3.613340 47 1 0 -2.267179 6.499175 3.598977 48 1 0 -1.363636 7.424537 2.388635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901252 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243977 4.788977 0.000000 5 N 5.469885 3.870674 5.516586 2.841228 0.000000 6 N 5.987065 5.179803 6.102074 3.093810 1.352270 7 N 7.658843 5.284117 5.430339 4.457727 2.190518 8 N 2.553277 5.243178 7.423710 2.767273 4.371827 9 N 9.349255 12.644013 13.133939 8.985435 10.101362 10 C 7.263377 5.821137 6.005512 4.045583 2.083409 11 C 6.608113 3.979116 5.086307 3.773110 1.344490 12 C 4.096047 3.021601 5.801600 2.419236 1.447225 13 C 4.035477 2.884463 4.879121 1.403984 2.488308 14 C 2.848648 2.997895 5.891182 2.440959 3.846010 15 C 3.717969 3.810203 5.632259 2.952141 5.045034 16 C 1.733639 4.214194 7.179398 2.945305 4.277639 17 C 1.718208 6.316247 9.540548 4.987857 5.936254 18 C 2.539790 6.325452 8.793040 4.081122 5.338715 19 C 8.192151 11.532586 12.240039 7.956177 9.109791 20 C 3.986313 7.606258 9.485953 4.748465 6.030570 21 C 4.704672 8.678547 10.823498 6.058285 6.999615 22 C 6.078953 9.901244 11.615137 6.939419 7.898084 23 C 6.761056 10.172118 11.201853 6.741591 7.946318 24 C 6.292585 9.280133 9.915517 5.595434 7.107126 25 C 4.975566 7.967149 8.986422 4.466728 6.100668 26 C 5.264351 2.374255 3.622486 2.358091 2.978484 27 C 6.429144 3.622802 2.346781 2.645311 3.597917 28 C 7.599290 4.075310 1.344366 4.029619 4.598247 29 C 7.842122 3.614904 2.351110 4.943145 5.072230 30 C 6.921833 2.342385 3.607843 4.795041 4.651295 31 C 5.598008 1.354939 4.065017 3.684363 3.641971 32 H 8.062106 6.896020 6.635488 4.772983 3.124953 33 H 6.769754 3.354451 4.881397 4.250848 2.133451 34 H 4.132140 4.782633 5.735368 0.973935 3.229591 35 H 2.847949 2.274825 6.229793 3.357115 4.116293 36 H 2.454288 7.226788 10.619358 6.050457 6.861518 37 H 4.432632 8.681693 11.345434 6.559154 7.245892 38 H 6.777955 10.755458 12.654109 7.956342 8.735909 39 H 7.115138 9.725997 9.761234 5.784364 7.439327 40 H 4.914738 7.361730 7.994578 3.630750 5.624718 41 H 6.572055 4.511423 2.587431 2.246497 3.717397 42 H 8.876339 4.501173 2.595682 5.986464 6.034157 43 H 7.360533 2.554938 4.506250 5.764465 5.385230 44 H 4.132618 2.332621 6.142763 3.360188 2.075689 45 H 3.539684 3.866583 6.737614 2.711292 2.044940 46 H 4.209249 4.652921 5.517737 2.613199 5.167142 47 H 3.468016 4.386190 6.609990 3.937016 5.954476 48 H 4.613101 3.476621 4.914490 3.345830 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466269 6.425751 0.000000 9 N 9.121790 11.215950 7.624806 0.000000 10 C 1.319994 1.359449 5.751702 9.905429 0.000000 11 C 2.203585 1.321106 5.646266 11.277084 2.087858 12 C 2.437072 3.601742 3.345013 9.963060 3.473957 13 C 3.301796 4.374566 2.956512 9.969771 4.273056 14 C 4.629189 5.867725 2.474663 10.037617 5.725427 15 C 5.747549 6.877159 3.182679 10.375818 6.759719 16 C 4.751676 6.433607 1.302750 8.885381 6.010567 17 C 6.074923 8.066744 2.305095 7.760353 7.393125 18 C 5.271910 7.377777 1.379617 6.862357 6.578159 19 C 8.198736 10.349493 6.482545 1.159762 9.067749 20 C 5.635711 7.863674 2.463308 5.387724 6.864545 21 C 6.519799 8.772140 3.726305 4.831174 7.710747 22 C 7.227530 9.482792 4.871050 3.508568 8.311788 23 C 7.152965 9.366002 5.079814 2.595338 8.141802 24 C 6.354158 8.517666 4.247549 3.509688 7.340431 25 C 5.544539 7.727462 2.868413 4.832473 6.661400 26 C 3.999037 4.278346 4.421820 11.311933 4.595083 27 C 4.340727 4.331342 5.189460 11.487467 4.670951 28 C 5.404021 4.863768 6.540573 12.802501 5.484690 29 C 6.097733 5.325580 7.210187 13.886403 6.163819 30 C 5.860411 5.278669 6.682697 13.750765 6.106291 31 C 4.879486 4.774106 5.351740 12.528659 5.370885 32 H 2.099123 2.151191 6.384296 9.621822 1.080776 33 H 3.231719 2.148383 6.121987 12.214830 3.147493 34 H 3.256489 5.001555 1.932134 8.131665 4.375985 35 H 5.106171 6.103946 3.316628 10.931509 6.142492 36 H 6.946035 8.964582 3.347760 7.718096 8.253414 37 H 6.884458 9.092571 4.065605 5.634827 8.101347 38 H 8.045714 10.285235 5.828032 3.490533 9.100060 39 H 6.616463 8.665112 4.887768 3.492548 7.479814 40 H 5.157636 7.224555 2.525042 5.646187 6.244759 41 H 4.131825 4.405562 4.940080 10.687224 4.474533 42 H 7.034174 6.032926 8.284967 14.889182 6.972287 43 H 6.659151 5.958212 7.441029 14.659751 6.880431 44 H 3.261394 3.970536 4.038100 10.876823 4.124680 45 H 2.518841 4.195170 2.735908 9.114815 3.753246 46 H 5.642642 6.904483 3.002822 9.652555 6.638711 47 H 6.654642 7.874610 3.486499 10.575572 7.730408 48 H 6.076171 6.861425 4.185289 11.332547 6.939907 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344124 1.553577 0.000000 14 C 4.760935 2.549612 1.563918 0.000000 15 C 5.838090 3.921391 2.560043 1.535504 0.000000 16 C 5.441909 2.967722 2.521316 1.506431 2.487559 17 C 7.219202 4.774205 4.810584 3.917154 4.684440 18 C 6.664586 4.354519 4.256957 3.669098 4.360145 19 C 10.322987 8.892273 8.891030 8.910295 9.277757 20 C 7.366804 5.317987 5.262196 4.931707 5.495562 21 C 8.335745 6.337873 6.492803 6.137821 6.787541 22 C 9.205706 7.409685 7.555105 7.334368 7.902903 23 C 9.208244 7.603521 7.589329 7.528764 7.943060 24 C 8.340339 6.779523 6.571188 6.589644 6.879575 25 C 7.376784 5.594050 5.323366 5.230162 5.568497 26 C 3.218083 2.512285 1.526221 2.538058 3.003935 27 C 3.600942 3.567140 2.532942 3.629302 3.682733 28 C 4.234248 4.701974 3.806365 4.779181 4.685961 29 C 4.540723 5.063703 4.350782 5.133818 5.127433 30 C 4.237570 4.383094 3.849033 4.427695 4.660363 31 C 3.580688 3.107862 2.563037 3.125060 3.626170 32 H 3.131378 4.460434 5.201264 6.634607 7.614129 33 H 1.080494 2.855930 3.535354 4.813868 5.836655 34 H 4.362655 2.651978 1.924583 2.492044 3.080524 35 H 4.876601 2.751093 2.166612 1.092192 2.154734 36 H 8.143529 5.732290 5.869617 4.953862 5.684371 37 H 8.574693 6.486745 6.781566 6.303519 7.067476 38 H 10.033787 8.262116 8.511566 8.263920 8.883494 39 H 8.593091 7.242927 6.916101 7.065057 7.216757 40 H 6.843493 5.128125 4.620084 4.608426 4.789639 41 H 3.903537 3.806556 2.724848 3.871206 3.833409 42 H 5.364305 6.108231 5.433626 6.185577 6.095507 43 H 4.894786 5.066189 4.698288 5.102183 5.373529 44 H 2.736708 1.090445 2.190122 2.809629 4.228242 45 H 3.309675 1.090355 2.180557 2.760716 4.197416 46 H 6.018485 4.219262 2.780637 2.169147 1.091988 47 H 6.795586 4.715999 3.511010 2.171889 1.092396 48 H 5.800420 4.242643 2.824530 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702598 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717018 3.034926 2.503581 3.719740 1.400148 22 C 5.972972 4.411732 3.775513 2.453605 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538283 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756530 2.486784 3.720525 1.399736 26 C 3.866620 6.243178 5.749484 10.262241 6.751162 27 C 4.882612 7.241887 6.556940 10.503493 7.366950 28 C 6.138335 8.535607 7.910964 11.839781 8.748553 29 C 6.585653 8.991122 8.552288 12.884176 9.541136 30 C 5.873828 8.213044 7.955469 12.697132 9.080785 31 C 4.527284 6.847147 6.598102 11.453716 7.747826 32 H 6.805520 8.009991 7.106801 8.879372 7.184016 33 H 5.698577 7.610957 7.192377 11.229742 8.046697 34 H 2.458000 4.200528 3.180673 7.074625 3.776411 35 H 2.119984 4.266776 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822916 2.753656 2.729097 4.584930 2.160949 38 H 6.859831 5.077513 4.648855 2.674876 3.403761 39 H 6.179781 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022722 2.686196 4.594123 2.150692 41 H 4.904764 7.145203 6.286122 9.746335 6.909150 42 H 7.650929 10.058976 9.630203 13.903066 10.613134 43 H 6.517110 8.771354 8.654338 13.588139 9.854685 44 H 3.358102 5.097075 4.952361 9.789526 6.060362 45 H 2.577498 3.928713 3.507299 8.030995 4.422286 46 H 2.771911 4.807064 4.203506 8.591568 5.103915 47 H 2.697661 4.501476 4.416771 9.467848 5.611449 48 H 3.440310 5.716736 5.412959 10.250702 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007186 9.044273 9.000862 7.907680 6.705015 27 C 8.681525 9.584459 9.342074 8.136478 7.060633 28 C 10.064733 10.967879 10.702902 9.477269 8.425708 29 C 10.819717 11.822536 11.684537 10.514465 9.381452 30 C 10.294116 11.397363 11.421876 10.345904 9.123432 31 C 8.937368 10.064947 10.149432 9.123951 7.869185 32 H 7.940634 8.373264 8.098111 7.350388 6.863147 33 H 9.044864 10.002079 10.062663 9.176374 8.129684 34 H 5.095221 5.981320 5.821097 4.711784 3.530218 35 H 6.793306 8.061519 8.386153 7.534947 6.162569 36 H 2.942464 4.261712 5.272140 5.280897 4.280837 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242462 9.030485 8.656136 7.397801 6.423760 42 H 11.897784 12.889494 12.723566 11.533893 10.422754 43 H 11.020900 12.176311 12.284272 11.254730 9.999551 44 H 6.997721 8.150126 8.470706 7.718391 6.494111 45 H 5.340729 6.428775 6.725017 6.024327 4.850987 46 H 6.462664 7.449683 7.320093 6.160184 4.928767 47 H 6.816868 7.974142 8.116895 7.144123 5.827939 48 H 7.844615 8.946772 8.938899 7.825416 6.543273 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566416 5.501197 6.282242 7.050969 7.103011 33 H 3.044373 3.530653 3.905598 3.892671 3.446297 34 H 3.196982 3.608852 4.993297 5.876875 5.635210 35 H 2.757778 4.039497 4.998068 5.054814 4.098665 36 H 7.296754 8.317024 9.605671 10.030732 9.208126 37 H 8.305066 9.120029 10.488727 11.129227 10.479319 38 H 10.015557 10.600515 11.984764 12.809236 12.338342 39 H 8.135289 8.179784 9.467722 10.597816 10.570801 40 H 5.900526 6.141404 7.484854 8.489617 8.322646 41 H 2.145855 1.081633 2.146143 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750510 3.990032 4.925179 4.984089 4.055952 45 H 3.461273 4.469454 5.690246 6.121063 5.430032 46 H 3.332326 3.678562 4.771538 5.477300 5.249533 47 H 4.010725 4.743416 5.667730 5.991374 5.427287 48 H 2.669066 3.205887 3.957444 4.272410 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408668 0.000000 33 H 2.985981 4.162234 0.000000 34 H 4.435169 5.011697 4.928177 0.000000 35 H 2.823036 7.125882 4.723293 3.494284 0.000000 36 H 7.844644 8.822989 8.540687 5.240527 5.211907 37 H 9.100565 8.398256 9.217964 5.625595 6.805877 38 H 10.991368 9.119135 10.834638 7.001997 8.928459 39 H 9.425137 7.398939 9.455010 4.997827 8.072674 40 H 7.126287 6.511648 7.555849 2.755375 5.623758 41 H 3.366938 5.159862 4.110198 3.168629 4.522105 42 H 3.386794 7.810708 4.654755 6.930188 6.062232 43 H 2.135497 7.896138 3.966755 6.556836 4.571285 44 H 2.819288 5.160301 2.701172 3.632103 2.565260 45 H 4.112936 4.601909 3.798858 2.537844 3.069254 46 H 4.259591 7.385470 6.174155 2.651954 3.061315 47 H 4.434032 8.583955 6.759063 3.894341 2.513404 48 H 3.078330 7.834857 5.639213 3.746453 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726989 2.457853 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792515 10.068848 7.338584 5.459809 42 H 11.094686 12.212310 13.880672 11.576556 9.511251 43 H 9.717300 11.122316 13.085467 11.532102 9.240389 44 H 5.987325 7.000771 8.946499 8.243054 6.075996 45 H 4.834390 5.445717 7.240941 6.599183 4.560174 46 H 5.817989 6.900207 8.476808 6.381417 4.041156 47 H 5.393490 7.007566 8.908248 7.555117 5.156921 48 H 6.714562 8.126174 9.937414 8.086664 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472656 5.980949 4.535906 0.000000 45 H 4.538767 7.176188 6.086166 1.772237 0.000000 46 H 3.518017 6.437418 6.084122 4.762105 4.409452 47 H 4.912120 6.911110 6.007965 4.909488 4.851870 48 H 3.563589 5.173875 4.576158 4.425159 4.755289 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320479 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162215440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737669728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000007 0.000006 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3164 1763. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2430 613. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000001640 0.000000966 2 9 0.000000525 0.000001696 0.000001159 3 9 -0.000001189 -0.000000293 -0.000000654 4 8 -0.000000350 -0.000000536 0.000000084 5 7 0.000001525 -0.000000164 0.000000191 6 7 0.000001478 -0.000000933 -0.000000251 7 7 0.000002154 -0.000000976 -0.000000050 8 7 -0.000000336 0.000000396 0.000000170 9 7 -0.000000210 -0.000002990 -0.000001964 10 6 0.000001806 -0.000001745 -0.000000338 11 6 0.000001451 -0.000000824 0.000000237 12 6 0.000000691 0.000000093 0.000000530 13 6 -0.000000185 0.000000810 0.000000015 14 6 -0.000000508 0.000001106 0.000000606 15 6 -0.000001421 0.000001502 0.000000401 16 6 -0.000000187 0.000001038 0.000000542 17 6 0.000000034 0.000000992 0.000000585 18 6 -0.000000058 0.000000305 0.000000023 19 6 -0.000000051 -0.000002608 -0.000001452 20 6 -0.000000030 -0.000000454 -0.000000166 21 6 0.000000315 -0.000000535 -0.000000185 22 6 0.000000421 -0.000001268 -0.000000649 23 6 -0.000000203 -0.000001708 -0.000001171 24 6 -0.000000526 -0.000001667 -0.000001134 25 6 -0.000000496 -0.000001053 -0.000000857 26 6 -0.000000421 0.000000616 0.000000318 27 6 -0.000000654 0.000000081 -0.000000219 28 6 -0.000001064 0.000000267 0.000000155 29 6 -0.000000659 0.000000938 0.000000166 30 6 -0.000000186 0.000001404 0.000000868 31 6 -0.000000102 0.000001289 0.000000895 32 1 0.000002053 -0.000002119 -0.000000739 33 1 0.000001566 0.000000095 0.000000415 34 1 -0.000000292 -0.000000258 -0.000000441 35 1 -0.000000289 0.000001673 0.000000937 36 1 0.000000431 0.000001138 0.000000797 37 1 0.000000759 -0.000000118 0.000000163 38 1 0.000000696 -0.000001312 -0.000000549 39 1 -0.000000921 -0.000002115 -0.000001597 40 1 -0.000000904 -0.000000888 -0.000000816 41 1 -0.000000947 -0.000000375 -0.000000582 42 1 -0.000000846 0.000001016 0.000000383 43 1 -0.000000005 0.000001941 0.000001146 44 1 0.000001256 0.000000824 0.000000807 45 1 0.000001120 0.000000193 0.000000438 46 1 -0.000001793 0.000000724 -0.000000087 47 1 -0.000001807 0.000001747 0.000000529 48 1 -0.000001674 0.000001416 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002990 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000294 RMS 0.000000080 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=-2.06D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00292 0.00374 0.00491 0.00854 Eigenvalues --- 0.00900 0.01189 0.01486 0.01622 0.01797 Eigenvalues --- 0.01845 0.01956 0.02017 0.02098 0.02108 Eigenvalues --- 0.02156 0.02170 0.02191 0.02205 0.02207 Eigenvalues --- 0.02218 0.02224 0.02234 0.02242 0.02254 Eigenvalues --- 0.02270 0.02273 0.02285 0.02302 0.02428 Eigenvalues --- 0.02493 0.02727 0.03141 0.03328 0.04379 Eigenvalues --- 0.04615 0.05094 0.05324 0.05562 0.05618 Eigenvalues --- 0.05702 0.06298 0.06523 0.06564 0.07063 Eigenvalues --- 0.07739 0.08364 0.08591 0.09513 0.12855 Eigenvalues --- 0.15465 0.15651 0.15887 0.15919 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16023 0.16039 0.16346 0.17304 0.18174 Eigenvalues --- 0.19178 0.19493 0.21703 0.22012 0.22302 Eigenvalues --- 0.22939 0.22971 0.23202 0.23640 0.24079 Eigenvalues --- 0.24289 0.24680 0.24746 0.24959 0.25002 Eigenvalues --- 0.25024 0.25276 0.25856 0.26414 0.26763 Eigenvalues --- 0.27692 0.29188 0.29570 0.30169 0.31008 Eigenvalues --- 0.31708 0.32916 0.34424 0.34579 0.34628 Eigenvalues --- 0.34739 0.34813 0.34929 0.35109 0.35403 Eigenvalues --- 0.35484 0.35505 0.35550 0.35584 0.35614 Eigenvalues --- 0.35750 0.35895 0.36054 0.36100 0.36624 Eigenvalues --- 0.39749 0.40375 0.40617 0.42323 0.42665 Eigenvalues --- 0.43228 0.43872 0.45672 0.45904 0.46388 Eigenvalues --- 0.46819 0.47118 0.47185 0.47361 0.47847 Eigenvalues --- 0.48055 0.48271 0.49250 0.51121 0.52370 Eigenvalues --- 0.53116 0.53438 0.54408 0.55875 0.59575 Eigenvalues --- 0.63716 0.67464 1.28633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.67631059D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62522 0.34004 -0.03087 0.03291 0.03270 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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-3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.594000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992635 7.926545 6.675245 2 9 0 -2.011084 10.810911 2.836065 3 9 0 2.407500 9.475480 -0.003926 4 8 0 1.073056 8.394022 4.466422 5 7 0 1.118121 11.166426 5.086354 6 7 0 2.147304 10.903166 5.923081 7 7 0 2.707384 12.541342 4.468117 8 7 0 -0.510645 7.358247 6.485544 9 7 0 3.788858 4.284092 11.981134 10 6 0 3.071327 11.752181 5.513522 11 6 0 1.472465 12.138316 4.227563 12 6 0 -0.105271 10.395399 5.143724 13 6 0 -0.064980 9.168791 4.191144 14 6 0 -1.364828 8.317867 4.370488 15 6 0 -1.371788 7.102344 3.432283 16 6 0 -1.498396 7.858195 5.798842 17 6 0 -2.208896 7.235809 8.039384 18 6 0 -0.890382 7.007813 7.764739 19 6 0 2.997767 4.746608 11.270289 20 6 0 0.110308 6.430650 8.681419 21 6 0 -0.108020 6.400600 10.064113 22 6 0 0.833012 5.846154 10.916716 23 6 0 2.017872 5.318565 10.390772 24 6 0 2.251867 5.351241 9.011831 25 6 0 1.301460 5.904501 8.168010 26 6 0 0.059993 9.653245 2.749258 27 6 0 1.185434 9.328299 1.994142 28 6 0 1.309454 9.803720 0.698836 29 6 0 0.347719 10.603859 0.104635 30 6 0 -0.780727 10.934335 0.846654 31 6 0 -0.903032 10.458095 2.140652 32 1 0 4.039985 11.808518 5.989552 33 1 0 0.808464 12.516401 3.463612 34 1 0 0.910463 7.951919 5.318864 35 1 0 -2.220215 8.954510 4.134089 36 1 0 -2.757284 7.022097 8.944631 37 1 0 -1.011286 6.828136 10.485229 38 1 0 0.658490 5.828304 11.986303 39 1 0 3.170988 4.942977 8.607412 40 1 0 1.476635 5.926349 7.098918 41 1 0 1.959995 8.709514 2.426677 42 1 0 0.479582 10.958436 -0.910318 43 1 0 -1.565104 11.557139 0.433575 44 1 0 -0.945442 11.045531 4.897731 45 1 0 -0.212807 10.060183 6.175684 46 1 0 -0.491224 6.482454 3.613338 47 1 0 -2.267184 6.499180 3.598976 48 1 0 -1.363639 7.424540 2.388635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901256 0.000000 3 F 8.727655 5.419668 0.000000 4 O 4.650513 4.243977 4.788977 0.000000 5 N 5.469892 3.870674 5.516588 2.841227 0.000000 6 N 5.987069 5.179804 6.102082 3.093812 1.352270 7 N 7.658850 5.284120 5.430341 4.457724 2.190518 8 N 2.553277 5.243177 7.423709 2.767272 4.371823 9 N 9.349256 12.644010 13.133938 8.985433 10.101354 10 C 7.263382 5.821140 6.005520 4.045583 2.083409 11 C 6.608122 3.979119 5.086304 3.773105 1.344490 12 C 4.096055 3.021600 5.801600 2.419236 1.447226 13 C 4.035479 2.884462 4.879121 1.403984 2.488308 14 C 2.848647 2.997894 5.891181 2.440959 3.846010 15 C 3.717964 3.810203 5.632257 2.952141 5.045033 16 C 1.733639 4.214194 7.179398 2.945305 4.277639 17 C 1.718208 6.316250 9.540548 4.987857 5.936259 18 C 2.539790 6.325453 8.793040 4.081122 5.338715 19 C 8.192151 11.532584 12.240039 7.956176 9.109784 20 C 3.986313 7.606258 9.485952 4.748464 6.030568 21 C 4.704672 8.678547 10.823499 6.058285 6.999614 22 C 6.078954 9.901243 11.615138 6.939420 7.898082 23 C 6.761057 10.172117 11.201853 6.741591 7.946312 24 C 6.292585 9.280132 9.915516 5.595432 7.107118 25 C 4.975566 7.967148 8.986421 4.466726 6.100661 26 C 5.264352 2.374255 3.622486 2.358091 2.978485 27 C 6.429144 3.622802 2.346781 2.645311 3.597919 28 C 7.599290 4.075310 1.344366 4.029620 4.598249 29 C 7.842123 3.614904 2.351110 4.943145 5.072232 30 C 6.921835 2.342385 3.607843 4.795041 4.651296 31 C 5.598010 1.354938 4.065017 3.684363 3.641972 32 H 8.062111 6.896023 6.635499 4.772984 3.124953 33 H 6.769765 3.354454 4.881386 4.250840 2.133451 34 H 4.132141 4.782632 5.735368 0.973935 3.229588 35 H 2.847949 2.274825 6.229793 3.357116 4.116293 36 H 2.454288 7.226791 10.619357 6.050458 6.861526 37 H 4.432632 8.681694 11.345435 6.559156 7.245894 38 H 6.777955 10.755457 12.654111 7.956343 8.735908 39 H 7.115139 9.725995 9.761232 5.784361 7.439316 40 H 4.914738 7.361728 7.994575 3.630746 5.624709 41 H 6.572055 4.511423 2.587431 2.246498 3.717398 42 H 8.876340 4.501173 2.595683 5.986464 6.034158 43 H 7.360536 2.554939 4.506250 5.764465 5.385231 44 H 4.132630 2.332619 6.142761 3.360188 2.075689 45 H 3.539691 3.866581 6.737615 2.711294 2.044940 46 H 4.209243 4.652921 5.517736 2.613200 5.167143 47 H 3.468008 4.386189 6.609987 3.937016 5.954475 48 H 4.613097 3.476620 4.914488 3.345830 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466263 6.425745 0.000000 9 N 9.121779 11.215935 7.624807 0.000000 10 C 1.319994 1.359449 5.751696 9.905414 0.000000 11 C 2.203585 1.321106 5.646261 11.277073 2.087858 12 C 2.437072 3.601742 3.345011 9.963057 3.473958 13 C 3.301797 4.374565 2.956511 9.969770 4.273056 14 C 4.629189 5.867724 2.474664 10.037618 5.725427 15 C 5.747550 6.877158 3.182681 10.375822 6.759720 16 C 4.751675 6.433606 1.302750 8.885382 6.010566 17 C 6.074925 8.066749 2.305095 7.760354 7.393128 18 C 5.271907 7.377776 1.379617 6.862357 6.578156 19 C 8.198726 10.349480 6.482546 1.159762 9.067735 20 C 5.635706 7.863668 2.463308 5.387723 6.864539 21 C 6.519796 8.772137 3.726305 4.831174 7.710742 22 C 7.227525 9.482787 4.871050 3.508568 8.311781 23 C 7.152956 9.365991 5.079814 2.595338 8.141790 24 C 6.354147 8.517652 4.247550 3.509688 7.340417 25 C 5.544529 7.727451 2.868413 4.832473 6.661388 26 C 3.999041 4.278348 4.421819 11.311932 4.595086 27 C 4.340733 4.331343 5.189459 11.487466 4.670957 28 C 5.404027 4.863770 6.540572 12.802500 5.484697 29 C 6.097738 5.325583 7.210187 13.886402 6.163826 30 C 5.860414 5.278673 6.682696 13.750764 6.106296 31 C 4.879489 4.774109 5.351739 12.528657 5.370888 32 H 2.099124 2.151191 6.384289 9.621804 1.080776 33 H 3.231719 2.148383 6.121982 12.214821 3.147493 34 H 3.256488 5.001550 1.932133 8.131664 4.375982 35 H 5.106171 6.103948 3.316628 10.931509 6.142493 36 H 6.946039 8.964589 3.347760 7.718096 8.253418 37 H 6.884458 9.092573 4.065605 5.634827 8.101347 38 H 8.045710 10.285231 5.828032 3.490533 9.100054 39 H 6.616450 8.665094 4.887768 3.492548 7.479796 40 H 5.157625 7.224541 2.525043 5.646187 6.244745 41 H 4.131832 4.405562 4.940079 10.687223 4.474538 42 H 7.034180 6.032930 8.284967 14.889181 6.972294 43 H 6.659154 5.958216 7.441028 14.659750 6.880436 44 H 3.261393 3.970536 4.038101 10.876822 4.124679 45 H 2.518840 4.195170 2.735905 9.114813 3.753245 46 H 5.642645 6.904482 3.002825 9.652560 6.638712 47 H 6.654643 7.874609 3.486503 10.575578 7.730408 48 H 6.076173 6.861424 4.185291 11.332550 6.939908 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344121 1.553577 0.000000 14 C 4.760934 2.549612 1.563918 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441909 2.967723 2.521316 1.506431 2.487558 17 C 7.219208 4.774211 4.810586 3.917154 4.684436 18 C 6.664586 4.354521 4.256958 3.669098 4.360145 19 C 10.322978 8.892270 8.891029 8.910296 9.277761 20 C 7.366801 5.317988 5.262196 4.931708 5.495563 21 C 8.335744 6.337875 6.492804 6.137821 6.787542 22 C 9.205703 7.409685 7.555106 7.334369 7.902904 23 C 9.208237 7.603519 7.589328 7.528765 7.943063 24 C 8.340328 6.779520 6.571187 6.589645 6.879579 25 C 7.376775 5.594047 5.323364 5.230163 5.568501 26 C 3.218080 2.512285 1.526221 2.538058 3.003934 27 C 3.600938 3.567141 2.532942 3.629302 3.682731 28 C 4.234245 4.701974 3.806365 4.779181 4.685960 29 C 4.540722 5.063702 4.350782 5.133818 5.127432 30 C 4.237569 4.383093 3.849033 4.427695 4.660363 31 C 3.580688 3.107861 2.563036 3.125060 3.626170 32 H 3.131378 4.460434 5.201266 6.634607 7.614130 33 H 1.080494 2.855930 3.535350 4.813866 5.836651 34 H 4.362649 2.651978 1.924583 2.492045 3.080525 35 H 4.876602 2.751093 2.166612 1.092193 2.154734 36 H 8.143538 5.732298 5.869620 4.953861 5.684367 37 H 8.574696 6.486748 6.781568 6.303519 7.067475 38 H 10.033785 8.262117 8.511567 8.263921 8.883495 39 H 8.593076 7.242922 6.916098 7.065058 7.216762 40 H 6.843481 5.128120 4.620081 4.608427 4.789644 41 H 3.903532 3.806557 2.724849 3.871206 3.833408 42 H 5.364304 6.108231 5.433625 6.185577 6.095506 43 H 4.894787 5.066188 4.698287 5.102183 5.373529 44 H 2.736709 1.090445 2.190122 2.809630 4.228242 45 H 3.309675 1.090355 2.180558 2.760715 4.197416 46 H 6.018482 4.219263 2.780638 2.169147 1.091988 47 H 6.795584 4.715999 3.511010 2.171889 1.092396 48 H 5.800416 4.242642 2.824529 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717018 3.034927 2.503582 3.719740 1.400148 22 C 5.972972 4.411733 3.775513 2.453605 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792386 24 C 5.538284 4.939196 3.764731 2.454094 2.420861 25 C 4.155607 3.756531 2.486784 3.720525 1.399736 26 C 3.866620 6.243179 5.749485 10.262240 6.751162 27 C 4.882612 7.241888 6.556939 10.503492 7.366949 28 C 6.138334 8.535607 7.910964 11.839780 8.748553 29 C 6.585652 8.991123 8.552288 12.884175 9.541136 30 C 5.873828 8.213046 7.955469 12.697131 9.080785 31 C 4.527284 6.847149 6.598103 11.453715 7.747826 32 H 6.805518 8.009993 7.106797 8.879356 7.184008 33 H 5.698577 7.610965 7.192378 11.229734 8.046695 34 H 2.458000 4.200528 3.180672 7.074624 3.776411 35 H 2.119984 4.266777 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822916 2.753657 2.729097 4.584930 2.160949 38 H 6.859831 5.077514 4.648855 2.674876 3.403761 39 H 6.179782 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022722 2.686196 4.594123 2.150692 41 H 4.904764 7.145203 6.286122 9.746335 6.909150 42 H 7.650929 10.058977 9.630203 13.903065 10.613134 43 H 6.517111 8.771356 8.654338 13.588138 9.854685 44 H 3.358105 5.097085 4.952366 9.789525 6.060365 45 H 2.577499 3.928719 3.507302 8.030994 4.422287 46 H 2.771910 4.807059 4.203505 8.591572 5.103916 47 H 2.697661 4.501472 4.416772 9.467854 5.611452 48 H 3.440310 5.716734 5.412959 10.250705 6.539073 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007187 9.044273 9.000861 7.907679 6.705013 27 C 8.681526 9.584460 9.342073 8.136476 7.060631 28 C 10.064734 10.967880 10.702901 9.477268 8.425707 29 C 10.819718 11.822537 11.684536 10.514463 9.381451 30 C 10.294117 11.397363 11.421875 10.345902 9.123431 31 C 8.937368 10.064947 10.149431 9.123950 7.869184 32 H 7.940628 8.373255 8.098097 7.350372 6.863134 33 H 9.044865 10.002077 10.062657 9.176365 8.129675 34 H 5.095222 5.981320 5.821096 4.711783 3.530217 35 H 6.793306 8.061519 8.386153 7.534947 6.162570 36 H 2.942465 4.261712 5.272140 5.280897 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030486 8.656136 7.397800 6.423758 42 H 11.897784 12.889494 12.723565 11.533892 10.422753 43 H 11.020901 12.176311 12.284271 11.254729 9.999550 44 H 6.997725 8.150128 8.470706 7.718390 6.494111 45 H 5.340732 6.428776 6.725016 6.024325 4.850986 46 H 6.462665 7.449684 7.320097 6.160188 4.928771 47 H 6.816869 7.974145 8.116900 7.144130 5.827945 48 H 7.844616 8.946773 8.938901 7.825420 6.543275 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566421 5.501204 6.282252 7.050977 7.103017 33 H 3.044367 3.530643 3.905588 3.892664 3.446292 34 H 3.196981 3.608852 4.993298 5.876875 5.635210 35 H 2.757778 4.039497 4.998068 5.054814 4.098666 36 H 7.296756 8.317025 9.605671 10.030733 9.208128 37 H 8.305067 9.120031 10.488728 11.129228 10.479320 38 H 10.015557 10.600516 11.984765 12.809237 12.338342 39 H 8.135287 8.179782 9.467719 10.597814 10.570799 40 H 5.900523 6.141401 7.484851 8.489614 8.322644 41 H 2.145855 1.081633 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750509 3.990031 4.925177 4.984086 4.055949 45 H 3.461273 4.469455 5.690247 6.121063 5.430030 46 H 3.332326 3.678562 4.771538 5.477300 5.249533 47 H 4.010724 4.743414 5.667727 5.991372 5.427286 48 H 2.669065 3.205885 3.957441 4.272409 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408673 0.000000 33 H 2.985978 4.162234 0.000000 34 H 4.435169 5.011695 4.928170 0.000000 35 H 2.823036 7.125883 4.723294 3.494285 0.000000 36 H 7.844646 8.822992 8.540697 5.240527 5.211907 37 H 9.100566 8.398253 9.217969 5.625596 6.805876 38 H 10.991368 9.119128 10.834639 7.001998 8.928458 39 H 9.425134 7.398918 9.454996 4.997825 8.072675 40 H 7.126285 6.511633 7.555838 2.755372 5.623759 41 H 3.366938 5.159870 4.110188 3.168629 4.522105 42 H 3.386794 7.810717 4.654748 6.930188 6.062233 43 H 2.135497 7.896144 3.966754 6.556836 4.571286 44 H 2.819285 5.160300 2.701174 3.632103 2.565262 45 H 4.112934 4.601908 3.798859 2.537845 3.069252 46 H 4.259591 7.385472 6.174150 2.651956 3.061315 47 H 4.434031 8.583956 6.759060 3.894343 2.513404 48 H 3.078329 7.834859 5.639207 3.746454 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726989 2.457853 0.000000 39 H 6.291333 4.956958 4.302714 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792517 10.068849 7.338582 5.459805 42 H 11.094687 12.212311 13.880673 11.576553 9.511249 43 H 9.717303 11.122317 13.085467 11.532100 9.240388 44 H 5.987336 7.000778 8.946502 8.243051 6.075994 45 H 4.834398 5.445721 7.240943 6.599180 4.560171 46 H 5.817983 6.900206 8.476809 6.381423 4.041161 47 H 5.393484 7.007566 8.908250 7.555126 5.156928 48 H 6.714559 8.126173 9.937415 8.086668 5.700745 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472656 5.980946 4.535903 0.000000 45 H 4.538769 7.176188 6.086164 1.772237 0.000000 46 H 3.518016 6.437417 6.084122 4.762106 4.409453 47 H 4.912118 6.911108 6.007964 4.909489 4.851869 48 H 3.563587 5.173874 4.576158 4.425159 4.755289 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320478 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162541406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737995688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3635 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3657 3654. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000001712 0.000001091 2 9 0.000000462 0.000001754 0.000001171 3 9 -0.000001240 -0.000000245 -0.000000604 4 8 -0.000000346 -0.000000336 -0.000000108 5 7 0.000001558 -0.000000535 0.000000234 6 7 0.000001395 -0.000000961 -0.000000365 7 7 0.000002223 -0.000001138 -0.000000178 8 7 -0.000000366 0.000000193 0.000000048 9 7 -0.000000197 -0.000003077 -0.000001935 10 6 0.000001772 -0.000001606 -0.000000307 11 6 0.000001313 -0.000000482 0.000000454 12 6 0.000000970 0.000000267 0.000000424 13 6 -0.000000154 0.000000621 0.000000143 14 6 -0.000000471 0.000001136 0.000000514 15 6 -0.000001523 0.000001371 0.000000373 16 6 -0.000000157 0.000000907 0.000000608 17 6 0.000000074 0.000001077 0.000000693 18 6 -0.000000052 0.000000362 -0.000000016 19 6 -0.000000115 -0.000002483 -0.000001535 20 6 -0.000000077 -0.000000430 -0.000000227 21 6 0.000000352 -0.000000506 -0.000000165 22 6 0.000000370 -0.000001208 -0.000000643 23 6 -0.000000127 -0.000001795 -0.000001114 24 6 -0.000000604 -0.000001693 -0.000001190 25 6 -0.000000477 -0.000001044 -0.000000843 26 6 -0.000000325 0.000000650 0.000000242 27 6 -0.000000728 0.000000122 -0.000000144 28 6 -0.000000990 0.000000252 0.000000006 29 6 -0.000000663 0.000000954 0.000000257 30 6 -0.000000230 0.000001385 0.000000842 31 6 -0.000000072 0.000001196 0.000000783 32 1 0.000002052 -0.000002156 -0.000000735 33 1 0.000001561 0.000000139 0.000000450 34 1 -0.000000354 -0.000000305 -0.000000310 35 1 -0.000000235 0.000001644 0.000000957 36 1 0.000000386 0.000001168 0.000000829 37 1 0.000000775 -0.000000086 0.000000173 38 1 0.000000704 -0.000001284 -0.000000559 39 1 -0.000000941 -0.000002152 -0.000001601 40 1 -0.000000912 -0.000000922 -0.000000823 41 1 -0.000000934 -0.000000366 -0.000000542 42 1 -0.000000815 0.000001010 0.000000368 43 1 -0.000000023 0.000001925 0.000001154 44 1 0.000001218 0.000000779 0.000000863 45 1 0.000001115 0.000000200 0.000000420 46 1 -0.000001772 0.000000766 -0.000000072 47 1 -0.000001775 0.000001770 0.000000534 48 1 -0.000001670 0.000001449 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000278 RMS 0.000000057 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.15D-10 DEPred=-5.59D-12 R= 2.06D+01 Trust test= 2.06D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00131 0.00313 0.00380 0.00576 0.00830 Eigenvalues --- 0.00999 0.01188 0.01415 0.01638 0.01798 Eigenvalues --- 0.01892 0.01959 0.02022 0.02104 0.02122 Eigenvalues --- 0.02157 0.02170 0.02192 0.02206 0.02209 Eigenvalues --- 0.02217 0.02226 0.02242 0.02242 0.02251 Eigenvalues --- 0.02265 0.02271 0.02276 0.02322 0.02463 Eigenvalues --- 0.02493 0.03073 0.03289 0.04162 0.04402 Eigenvalues --- 0.04706 0.05185 0.05334 0.05573 0.05635 Eigenvalues --- 0.05764 0.06494 0.06672 0.06699 0.06948 Eigenvalues --- 0.08280 0.08400 0.09256 0.09572 0.12913 Eigenvalues --- 0.14540 0.15559 0.15831 0.15931 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16019 0.16096 0.16306 0.17577 0.18498 Eigenvalues --- 0.19371 0.19622 0.21688 0.21936 0.22171 Eigenvalues --- 0.22883 0.22960 0.23380 0.23731 0.24083 Eigenvalues --- 0.24444 0.24721 0.24936 0.24978 0.25033 Eigenvalues --- 0.25343 0.25636 0.25855 0.26561 0.26833 Eigenvalues --- 0.28592 0.29101 0.30053 0.30446 0.31204 Eigenvalues --- 0.32947 0.33891 0.34177 0.34587 0.34608 Eigenvalues --- 0.34705 0.34883 0.34921 0.35066 0.35340 Eigenvalues --- 0.35429 0.35506 0.35559 0.35575 0.35593 Eigenvalues --- 0.35621 0.35909 0.36026 0.36363 0.37069 Eigenvalues --- 0.39471 0.40062 0.40627 0.42293 0.42494 Eigenvalues --- 0.42826 0.43646 0.45642 0.45870 0.46641 Eigenvalues --- 0.46983 0.47086 0.47122 0.47522 0.47733 Eigenvalues --- 0.48087 0.48558 0.49478 0.50706 0.52847 Eigenvalues --- 0.53165 0.53846 0.54613 0.55927 0.59595 Eigenvalues --- 0.64544 0.67507 1.28534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.03731142D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51331 0.59713 0.05047 -0.24333 0.08242 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.462519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992628 7.926566 6.675253 2 9 0 -2.011089 10.810903 2.836056 3 9 0 2.407505 9.475481 -0.003922 4 8 0 1.073057 8.394031 4.466426 5 7 0 1.118116 11.166434 5.086352 6 7 0 2.147290 10.903185 5.923092 7 7 0 2.707382 12.541347 4.468115 8 7 0 -0.510643 7.358249 6.485545 9 7 0 3.788854 4.284065 11.981126 10 6 0 3.071316 11.752197 5.513533 11 6 0 1.472466 12.138315 4.227553 12 6 0 -0.105277 10.395407 5.143720 13 6 0 -0.064981 9.168795 4.191143 14 6 0 -1.364827 8.317868 4.370489 15 6 0 -1.371781 7.102341 3.432289 16 6 0 -1.498393 7.858202 5.798846 17 6 0 -2.208889 7.235828 8.039391 18 6 0 -0.890378 7.007821 7.764742 19 6 0 2.997764 4.746587 11.270282 20 6 0 0.110311 6.430650 8.681420 21 6 0 -0.108016 6.400598 10.064114 22 6 0 0.833015 5.846145 10.916714 23 6 0 2.017871 5.318551 10.390768 24 6 0 2.251864 5.351229 9.011827 25 6 0 1.301459 5.904496 8.168009 26 6 0 0.059993 9.653245 2.749256 27 6 0 1.185436 9.328301 1.994143 28 6 0 1.309456 9.803718 0.698837 29 6 0 0.347720 10.603852 0.104631 30 6 0 -0.780729 10.934326 0.846648 31 6 0 -0.903034 10.458090 2.140647 32 1 0 4.039969 11.808541 5.989571 33 1 0 0.808473 12.516389 3.463590 34 1 0 0.910463 7.951925 5.318867 35 1 0 -2.220215 8.954507 4.134088 36 1 0 -2.757276 7.022122 8.944641 37 1 0 -1.011279 6.828138 10.485233 38 1 0 0.658495 5.828294 11.986302 39 1 0 3.170982 4.942961 8.607406 40 1 0 1.476632 5.926345 7.098916 41 1 0 1.959999 8.709519 2.426682 42 1 0 0.479582 10.958427 -0.910322 43 1 0 -1.565107 11.557126 0.433565 44 1 0 -0.945447 11.045537 4.897722 45 1 0 -0.212815 10.060194 6.175680 46 1 0 -0.491218 6.482452 3.613351 47 1 0 -2.267178 6.499176 3.598982 48 1 0 -1.363630 7.424532 2.388640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901249 0.000000 3 F 8.727654 5.419668 0.000000 4 O 4.650509 4.243976 4.788977 0.000000 5 N 5.469878 3.870679 5.516588 2.841225 0.000000 6 N 5.987050 5.179809 6.102093 3.093818 1.352270 7 N 7.658836 5.284129 5.430339 4.457718 2.190518 8 N 2.553276 5.243179 7.423709 2.767272 4.371827 9 N 9.349256 12.644020 13.133937 8.985437 10.101374 10 C 7.263364 5.821147 6.005530 4.045584 2.083409 11 C 6.608111 3.979126 5.086292 3.773096 1.344489 12 C 4.096042 3.021600 5.801599 2.419236 1.447226 13 C 4.035474 2.884461 4.879121 1.403984 2.488308 14 C 2.848647 2.997893 5.891182 2.440959 3.846010 15 C 3.717970 3.810201 5.632260 2.952141 5.045033 16 C 1.733638 4.214192 7.179397 2.945303 4.277635 17 C 1.718208 6.316247 9.540547 4.987853 5.936250 18 C 2.539790 6.325454 8.793038 4.081120 5.338715 19 C 8.192152 11.532593 12.240038 7.956180 9.109803 20 C 3.986314 7.606262 9.485951 4.748465 6.030575 21 C 4.704673 8.678554 10.823498 6.058285 6.999622 22 C 6.078955 9.901251 11.615137 6.939421 7.898093 23 C 6.761058 10.172124 11.201851 6.741593 7.946328 24 C 6.292586 9.280138 9.915514 5.595436 7.107134 25 C 4.975567 7.967152 8.986419 4.466729 6.100673 26 C 5.264348 2.374254 3.622486 2.358091 2.978487 27 C 6.429142 3.622802 2.346781 2.645311 3.597919 28 C 7.599288 4.075310 1.344366 4.029620 4.598249 29 C 7.842121 3.614904 2.351111 4.943145 5.072233 30 C 6.921832 2.342385 3.607843 4.795041 4.651298 31 C 5.598006 1.354938 4.065017 3.684362 3.641974 32 H 8.062091 6.896031 6.635516 4.772989 3.124953 33 H 6.769757 3.354461 4.881359 4.250826 2.133451 34 H 4.132135 4.782631 5.735368 0.973935 3.229589 35 H 2.847947 2.274824 6.229794 3.357116 4.116295 36 H 2.454288 7.226787 10.619356 6.050454 6.861514 37 H 4.432633 8.681701 11.345434 6.559155 7.245899 38 H 6.777956 10.755467 12.654110 7.956344 8.735920 39 H 7.115139 9.726000 9.761230 5.784366 7.439335 40 H 4.914739 7.361730 7.994573 3.630750 5.624721 41 H 6.572053 4.511423 2.587430 2.246499 3.717397 42 H 8.876337 4.501173 2.595684 5.986465 6.034160 43 H 7.360533 2.554939 4.506250 5.764464 5.385234 44 H 4.132620 2.332619 6.142758 3.360188 2.075690 45 H 3.539675 3.866579 6.737615 2.711294 2.044940 46 H 4.209247 4.652921 5.517742 2.613202 5.167144 47 H 3.468020 4.386185 6.609990 3.937016 5.954475 48 H 4.613103 3.476620 4.914489 3.345828 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466267 6.425746 0.000000 9 N 9.121801 11.215953 7.624807 0.000000 10 C 1.319993 1.359449 5.751697 9.905434 0.000000 11 C 2.203584 1.321106 5.646263 11.277091 2.087858 12 C 2.437072 3.601743 3.345018 9.963075 3.473958 13 C 3.301802 4.374564 2.956514 9.969777 4.273059 14 C 4.629190 5.867724 2.474663 10.037618 5.725428 15 C 5.747554 6.877157 3.182675 10.375810 6.759722 16 C 4.751670 6.433602 1.302750 8.885382 6.010561 17 C 6.074910 8.066738 2.305095 7.760354 7.393113 18 C 5.271904 7.377773 1.379617 6.862357 6.578151 19 C 8.198747 10.349496 6.482546 1.159762 9.067753 20 C 5.635710 7.863671 2.463309 5.387723 6.864541 21 C 6.519798 8.772141 3.726307 4.831174 7.710743 22 C 7.227533 9.482795 4.871051 3.508568 8.311787 23 C 7.152973 9.366003 5.079815 2.595338 8.141804 24 C 6.354167 8.517665 4.247550 3.509688 7.340433 25 C 5.544545 7.727459 2.868413 4.832473 6.661400 26 C 3.999049 4.278350 4.421820 11.311937 4.595094 27 C 4.340744 4.331342 5.189459 11.487468 4.670966 28 C 5.404039 4.863771 6.540572 12.802501 5.484708 29 C 6.097749 5.325588 7.210187 13.886405 6.163837 30 C 5.860422 5.278680 6.682697 13.750769 6.106306 31 C 4.879496 4.774115 5.351741 12.528664 5.370897 32 H 2.099124 2.151190 6.384290 9.621826 1.080776 33 H 3.231719 2.148383 6.121984 12.214837 3.147493 34 H 3.256496 5.001548 1.932132 8.131668 4.375985 35 H 5.106172 6.103951 3.316629 10.931512 6.142495 36 H 6.946019 8.964575 3.347759 7.718097 8.253399 37 H 6.884454 9.092574 4.065606 5.634827 8.101342 38 H 8.045717 10.285240 5.828033 3.490533 9.100059 39 H 6.616477 8.665109 4.887768 3.492548 7.479818 40 H 5.157643 7.224549 2.525042 5.646187 6.244759 41 H 4.131844 4.405557 4.940079 10.687224 4.474546 42 H 7.034191 6.032936 8.284967 14.889184 6.972307 43 H 6.659162 5.958226 7.441030 14.659757 6.880446 44 H 3.261391 3.970537 4.038110 10.876843 4.124678 45 H 2.518836 4.195170 2.735914 9.114835 3.753243 46 H 5.642651 6.904482 3.002815 9.652543 6.638716 47 H 6.654645 7.874609 3.486497 10.575564 7.730410 48 H 6.076178 6.861425 4.185285 11.332537 6.939912 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344116 1.553577 0.000000 14 C 4.760932 2.549611 1.563919 0.000000 15 C 5.838083 3.921391 2.560043 1.535504 0.000000 16 C 5.441905 2.967721 2.521315 1.506431 2.487558 17 C 7.219201 4.774205 4.810584 3.917153 4.684437 18 C 6.664586 4.354524 4.256959 3.669097 4.360141 19 C 10.322994 8.892288 8.891037 8.910296 9.277749 20 C 7.366806 5.317997 5.262200 4.931708 5.495556 21 C 8.335752 6.337885 6.492808 6.137822 6.787536 22 C 9.205714 7.409699 7.555111 7.334370 7.902897 23 C 9.208250 7.603535 7.589335 7.528765 7.943052 24 C 8.340340 6.779536 6.571193 6.589645 6.879567 25 C 7.376783 5.594060 5.323370 5.230162 5.568490 26 C 3.218076 2.512285 1.526221 2.538058 3.003934 27 C 3.600928 3.567140 2.532942 3.629302 3.682733 28 C 4.234236 4.701973 3.806365 4.779181 4.685962 29 C 4.540718 5.063702 4.350781 5.133818 5.127434 30 C 4.237570 4.383092 3.849032 4.427695 4.660364 31 C 3.580689 3.107860 2.563035 3.125060 3.626171 32 H 3.131378 4.460435 5.201271 6.634609 7.614135 33 H 1.080494 2.855931 3.535341 4.813863 5.836643 34 H 4.362645 2.651981 1.924584 2.492043 3.080520 35 H 4.876604 2.751093 2.166613 1.092193 2.154734 36 H 8.143529 5.732290 5.869616 4.953860 5.684369 37 H 8.574703 6.486756 6.781572 6.303521 7.067472 38 H 10.033798 8.262130 8.511572 8.263922 8.883488 39 H 8.593089 7.242939 6.916105 7.065056 7.216748 40 H 6.843487 5.128132 4.620086 4.608425 4.789632 41 H 3.903519 3.806557 2.724849 3.871207 3.833410 42 H 5.364300 6.108230 5.433625 6.185577 6.095508 43 H 4.894791 5.066187 4.698287 5.102184 5.373530 44 H 2.736712 1.090445 2.190122 2.809632 4.228244 45 H 3.309677 1.090355 2.180558 2.760714 4.197414 46 H 6.018478 4.219265 2.780641 2.169148 1.091988 47 H 6.795581 4.715998 3.511010 2.171889 1.092396 48 H 5.800413 4.242642 2.824529 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717020 3.034927 2.503582 3.719740 1.400148 22 C 5.972974 4.411733 3.775514 2.453605 2.420845 23 C 6.316620 5.202925 4.267032 1.435576 2.792387 24 C 5.538285 4.939197 3.764732 2.454093 2.420862 25 C 4.155607 3.756532 2.486784 3.720525 1.399736 26 C 3.866619 6.243177 5.749484 10.262245 6.751164 27 C 4.882611 7.241886 6.556938 10.503494 7.366949 28 C 6.138334 8.535605 7.910963 11.839781 8.748553 29 C 6.585652 8.991121 8.552288 12.884179 9.541137 30 C 5.873827 8.213043 7.955469 12.697136 9.080788 31 C 4.527283 6.847146 6.598103 11.453721 7.747829 32 H 6.805513 8.009975 7.106790 8.879375 7.184008 33 H 5.698575 7.610963 7.192380 11.229749 8.046701 34 H 2.457997 4.200524 3.180671 7.074628 3.776412 35 H 2.119984 4.266776 4.328938 9.790770 5.699073 36 H 3.489963 1.079757 2.208546 6.611139 2.939759 37 H 4.822918 2.753656 2.729098 4.584930 2.160949 38 H 6.859833 5.077514 4.648856 2.674875 3.403760 39 H 6.179782 5.875619 4.633398 2.675720 3.403881 40 H 3.777966 4.022723 2.686196 4.594123 2.150692 41 H 4.904764 7.145201 6.286121 9.746335 6.909149 42 H 7.650929 10.058975 9.630203 13.903068 10.613135 43 H 6.517110 8.771354 8.654339 13.588144 9.854689 44 H 3.358107 5.097083 4.952372 9.789546 6.060378 45 H 2.577495 3.928711 3.507305 8.031015 4.422299 46 H 2.771909 4.807058 4.203497 8.591555 5.103905 47 H 2.697662 4.501476 4.416769 9.467841 5.611445 48 H 3.440310 5.716735 5.412955 10.250693 6.539066 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386148 0.000000 26 C 8.007190 9.044277 9.000865 7.907683 6.705016 27 C 8.681526 9.584461 9.342075 8.136478 7.060632 28 C 10.064735 10.967881 10.702902 9.477268 8.425707 29 C 10.819721 11.822539 11.684539 10.514465 9.381452 30 C 10.294121 11.397368 11.421879 10.345905 9.123433 31 C 8.937373 10.064952 10.149436 9.123954 7.869187 32 H 7.940625 8.373258 8.098110 7.350390 6.863147 33 H 9.044875 10.002090 10.062669 9.176374 8.129681 34 H 5.095222 5.981321 5.821099 4.711787 3.530220 35 H 6.793310 8.061523 8.386156 7.534949 6.162571 36 H 2.942464 4.261712 5.272141 5.280899 4.280838 37 H 1.084442 2.133520 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157190 3.407920 3.872799 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395353 3.872500 3.390965 2.142656 1.083569 41 H 8.242462 9.030485 8.656136 7.397800 6.423758 42 H 11.897787 12.889497 12.723568 11.533894 10.422753 43 H 11.020906 12.176318 12.284276 11.254733 9.999552 44 H 6.997740 8.150146 8.470725 7.718407 6.494126 45 H 5.340744 6.428793 6.725036 6.024345 4.851002 46 H 6.462654 7.449671 7.320081 6.160172 4.928756 47 H 6.816864 7.974136 8.116888 7.144118 5.827934 48 H 7.844611 8.946765 8.938891 7.825407 6.543264 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566431 5.501218 6.282268 7.050993 7.103031 33 H 3.044353 3.530620 3.905563 3.892646 3.446284 34 H 3.196981 3.608851 4.993297 5.876875 5.635210 35 H 2.757778 4.039498 4.998069 5.054815 4.098666 36 H 7.296753 8.317022 9.605669 10.030731 9.208125 37 H 8.305070 9.120031 10.488729 11.129231 10.479325 38 H 10.015562 10.600517 11.984766 12.809241 12.338348 39 H 8.135291 8.179783 9.467719 10.597815 10.570802 40 H 5.900525 6.141401 7.484851 8.489614 8.322644 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750508 3.990029 4.925174 4.984083 4.055946 45 H 3.461273 4.469454 5.690246 6.121062 5.430029 46 H 3.332329 3.678567 4.771544 5.477305 5.249537 47 H 4.010724 4.743416 5.667729 5.991373 5.427285 48 H 2.669065 3.205885 3.957443 4.272411 3.877650 31 32 33 34 35 31 C 0.000000 32 H 6.408683 0.000000 33 H 2.985972 4.162235 0.000000 34 H 4.435168 5.011700 4.928162 0.000000 35 H 2.823037 7.125885 4.723296 3.494284 0.000000 36 H 7.844643 8.822969 8.540694 5.240523 5.211906 37 H 9.100571 8.398244 9.217980 5.625596 6.805881 38 H 10.991375 9.119129 10.834654 7.001999 8.928463 39 H 9.425138 7.398945 9.455004 4.997830 8.072676 40 H 7.126286 6.511649 7.555839 2.755376 5.623758 41 H 3.366938 5.159883 4.110164 3.168629 4.522106 42 H 3.386794 7.810735 4.654731 6.930188 6.062233 43 H 2.135497 7.896157 3.966752 6.556836 4.571286 44 H 2.819283 5.160298 2.701180 3.632107 2.565264 45 H 4.112933 4.601905 3.798862 2.537849 3.069250 46 H 4.259594 7.385479 6.174141 2.651952 3.061316 47 H 4.434031 8.583960 6.759053 3.894340 2.513402 48 H 3.078331 7.834866 5.639198 3.746448 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726989 2.457853 0.000000 39 H 6.291334 4.956958 4.302714 0.000000 40 H 4.746936 4.297682 4.956360 2.472531 0.000000 41 H 8.220936 8.792516 10.068849 7.338583 5.459806 42 H 11.094685 12.212314 13.880677 11.576554 9.511248 43 H 9.717301 11.122323 13.085475 11.532103 9.240388 44 H 5.987332 7.000791 8.946520 8.243069 6.076006 45 H 4.834388 5.445730 7.240959 6.599201 4.560187 46 H 5.817982 6.900198 8.476797 6.381405 4.041145 47 H 5.393490 7.007563 8.908242 7.555111 5.156916 48 H 6.714561 8.126171 9.937408 8.086653 5.700733 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472654 5.980942 4.535901 0.000000 45 H 4.538770 7.176187 6.086163 1.772238 0.000000 46 H 3.518022 6.437423 6.084126 4.762109 4.409453 47 H 4.912120 6.911109 6.007963 4.909491 4.851868 48 H 3.563586 5.173876 4.576160 4.425161 4.755287 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320479 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161483739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4736937979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000017 0.000005 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3657 3654. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000001506 0.000001126 2 9 0.000000363 0.000001902 0.000001286 3 9 -0.000001379 -0.000000246 -0.000000545 4 8 -0.000000258 -0.000000157 -0.000000383 5 7 0.000001220 -0.000000631 0.000000039 6 7 0.000001742 -0.000001287 0.000000036 7 7 0.000001773 -0.000001602 -0.000000376 8 7 -0.000000360 0.000000393 -0.000000131 9 7 -0.000000201 -0.000003030 -0.000001926 10 6 0.000001796 -0.000001293 -0.000000435 11 6 0.000001568 0.000000170 0.000000395 12 6 0.000001244 0.000000359 0.000000254 13 6 -0.000000188 0.000000233 0.000000527 14 6 -0.000000319 0.000001381 0.000000507 15 6 -0.000001776 0.000001146 0.000000357 16 6 -0.000000126 0.000000780 0.000000667 17 6 0.000000132 0.000000936 0.000000697 18 6 -0.000000020 0.000000351 0.000000311 19 6 0.000000172 -0.000002626 -0.000001327 20 6 -0.000000243 -0.000000379 -0.000000342 21 6 0.000000354 -0.000000537 -0.000000302 22 6 -0.000000024 -0.000001053 -0.000000523 23 6 -0.000000145 -0.000001803 -0.000001108 24 6 -0.000000703 -0.000001566 -0.000001684 25 6 -0.000000453 -0.000000995 -0.000000776 26 6 -0.000000091 0.000000721 0.000000200 27 6 -0.000000658 0.000000072 -0.000000284 28 6 -0.000001043 0.000000305 -0.000000211 29 6 -0.000000591 0.000000932 0.000000453 30 6 -0.000000122 0.000001431 0.000000649 31 6 -0.000000209 0.000001188 0.000000521 32 1 0.000002020 -0.000002267 -0.000000707 33 1 0.000001666 0.000000122 0.000000653 34 1 -0.000000413 -0.000000361 -0.000000118 35 1 -0.000000155 0.000001590 0.000000979 36 1 0.000000307 0.000001091 0.000000892 37 1 0.000000786 -0.000000121 0.000000201 38 1 0.000000715 -0.000001298 -0.000000529 39 1 -0.000000858 -0.000002140 -0.000001575 40 1 -0.000000881 -0.000000929 -0.000000821 41 1 -0.000000973 -0.000000402 -0.000000475 42 1 -0.000000773 0.000000983 0.000000391 43 1 -0.000000042 0.000001946 0.000001234 44 1 0.000001133 0.000000734 0.000000924 45 1 0.000001069 0.000000250 0.000000426 46 1 -0.000001712 0.000000839 -0.000000041 47 1 -0.000001699 0.000001836 0.000000533 48 1 -0.000001648 0.000001524 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003030 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000425 RMS 0.000000117 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= -5.14D-11 DEPred=-4.46D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00210 0.00297 0.00411 0.00444 0.00840 Eigenvalues --- 0.00913 0.01208 0.01480 0.01622 0.01787 Eigenvalues --- 0.01905 0.01957 0.02091 0.02107 0.02144 Eigenvalues --- 0.02165 0.02170 0.02185 0.02205 0.02208 Eigenvalues --- 0.02219 0.02227 0.02239 0.02243 0.02249 Eigenvalues --- 0.02269 0.02274 0.02303 0.02383 0.02451 Eigenvalues --- 0.02505 0.03089 0.03479 0.03616 0.04358 Eigenvalues --- 0.04565 0.05086 0.05383 0.05553 0.05570 Eigenvalues --- 0.05659 0.06303 0.06554 0.06960 0.07149 Eigenvalues --- 0.08255 0.08327 0.08633 0.09527 0.12741 Eigenvalues --- 0.14079 0.15573 0.15837 0.15906 0.15994 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16018 0.16050 0.16257 0.17690 0.18311 Eigenvalues --- 0.19318 0.19345 0.21832 0.21902 0.22133 Eigenvalues --- 0.22925 0.22977 0.23525 0.23699 0.23984 Eigenvalues --- 0.24582 0.24719 0.24820 0.24982 0.25051 Eigenvalues --- 0.25158 0.25279 0.25841 0.26482 0.27029 Eigenvalues --- 0.27403 0.29184 0.29617 0.30166 0.31278 Eigenvalues --- 0.32657 0.33032 0.34291 0.34584 0.34621 Eigenvalues --- 0.34745 0.34813 0.34889 0.35119 0.35394 Eigenvalues --- 0.35429 0.35507 0.35547 0.35569 0.35601 Eigenvalues --- 0.35699 0.35936 0.35974 0.36302 0.36679 Eigenvalues --- 0.39207 0.40411 0.40767 0.42569 0.42991 Eigenvalues --- 0.43204 0.43938 0.45203 0.45876 0.46742 Eigenvalues --- 0.46928 0.47063 0.47221 0.47500 0.47682 Eigenvalues --- 0.47970 0.48455 0.49301 0.50703 0.52533 Eigenvalues --- 0.53026 0.53823 0.54087 0.55833 0.59539 Eigenvalues --- 0.63660 0.67349 1.28435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.38043436D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16310 0.34590 0.29703 0.10636 0.08762 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 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3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02658 0.00000 0.00000 0.00000 0.00000 -0.02658 D73 2.83218 0.00000 0.00000 0.00000 0.00000 2.83218 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30740 D75 -0.32080 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82281 0.00000 0.00000 0.00000 0.00000 2.82280 D77 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D82 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.761416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.926550 6.675246 2 9 0 -2.011085 10.810909 2.836064 3 9 0 2.407501 9.475483 -0.003925 4 8 0 1.073057 8.394022 4.466422 5 7 0 1.118120 11.166427 5.086354 6 7 0 2.147304 10.903166 5.923080 7 7 0 2.707382 12.541345 4.468117 8 7 0 -0.510645 7.358247 6.485544 9 7 0 3.788856 4.284086 11.981133 10 6 0 3.071326 11.752182 5.513521 11 6 0 1.472462 12.138319 4.227565 12 6 0 -0.105272 10.395399 5.143723 13 6 0 -0.064980 9.168791 4.191144 14 6 0 -1.364827 8.317866 4.370488 15 6 0 -1.371786 7.102343 3.432284 16 6 0 -1.498395 7.858196 5.798843 17 6 0 -2.208894 7.235815 8.039386 18 6 0 -0.890381 7.007815 7.764739 19 6 0 2.997766 4.746604 11.270288 20 6 0 0.110309 6.430650 8.681419 21 6 0 -0.108020 6.400600 10.064113 22 6 0 0.833012 5.846153 10.916716 23 6 0 2.017871 5.318563 10.390772 24 6 0 2.251866 5.351239 9.011831 25 6 0 1.301459 5.904501 8.168010 26 6 0 0.059994 9.653245 2.749257 27 6 0 1.185435 9.328300 1.994142 28 6 0 1.309455 9.803721 0.698836 29 6 0 0.347719 10.603859 0.104634 30 6 0 -0.780728 10.934333 0.846653 31 6 0 -0.903032 10.458094 2.140651 32 1 0 4.039985 11.808518 5.989549 33 1 0 0.808461 12.516405 3.463614 34 1 0 0.910463 7.951919 5.318865 35 1 0 -2.220215 8.954508 4.134088 36 1 0 -2.757282 7.022105 8.944634 37 1 0 -1.011285 6.828137 10.485230 38 1 0 0.658490 5.828303 11.986303 39 1 0 3.170987 4.942974 8.607412 40 1 0 1.476634 5.926349 7.098918 41 1 0 1.959997 8.709516 2.426678 42 1 0 0.479582 10.958436 -0.910318 43 1 0 -1.565105 11.557136 0.433574 44 1 0 -0.945443 11.045531 4.897730 45 1 0 -0.212808 10.060184 6.175683 46 1 0 -0.491222 6.482452 3.613341 47 1 0 -2.267182 6.499178 3.598976 48 1 0 -1.363636 7.424537 2.388635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901253 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243976 4.788978 0.000000 5 N 5.469888 3.870675 5.516588 2.841227 0.000000 6 N 5.987065 5.179805 6.102079 3.093810 1.352270 7 N 7.658846 5.284121 5.430340 4.457724 2.190518 8 N 2.553277 5.243176 7.423710 2.767272 4.371824 9 N 9.349256 12.644012 13.133940 8.985434 10.101358 10 C 7.263378 5.821140 6.005517 4.045582 2.083409 11 C 6.608118 3.979120 5.086305 3.773107 1.344490 12 C 4.096051 3.021600 5.801600 2.419236 1.447226 13 C 4.035478 2.884461 4.879121 1.403984 2.488308 14 C 2.848647 2.997894 5.891182 2.440959 3.846010 15 C 3.717966 3.810203 5.632259 2.952141 5.045033 16 C 1.733639 4.214193 7.179398 2.945304 4.277638 17 C 1.718208 6.316248 9.540549 4.987856 5.936256 18 C 2.539790 6.325452 8.793040 4.081121 5.338714 19 C 8.192151 11.532585 12.240040 7.956177 9.109787 20 C 3.986313 7.606257 9.485953 4.748464 6.030568 21 C 4.704672 8.678547 10.823500 6.058285 6.999615 22 C 6.078954 9.901244 11.615139 6.939420 7.898083 23 C 6.761057 10.172117 11.201854 6.741591 7.946315 24 C 6.292585 9.280132 9.915517 5.595432 7.107120 25 C 4.975566 7.967148 8.986422 4.466726 6.100663 26 C 5.264351 2.374255 3.622486 2.358091 2.978485 27 C 6.429144 3.622802 2.346781 2.645312 3.597919 28 C 7.599290 4.075310 1.344366 4.029620 4.598249 29 C 7.842122 3.614904 2.351110 4.943146 5.072232 30 C 6.921834 2.342385 3.607843 4.795042 4.651296 31 C 5.598009 1.354938 4.065017 3.684363 3.641972 32 H 8.062107 6.896023 6.635495 4.772982 3.124953 33 H 6.769761 3.354456 4.881390 4.250844 2.133451 34 H 4.132140 4.782632 5.735369 0.973935 3.229589 35 H 2.847948 2.274825 6.229794 3.357116 4.116294 36 H 2.454289 7.226789 10.619358 6.050457 6.861521 37 H 4.432632 8.681694 11.345436 6.559155 7.245894 38 H 6.777955 10.755458 12.654112 7.956343 8.735910 39 H 7.115139 9.725995 9.761233 5.784361 7.439319 40 H 4.914738 7.361727 7.994576 3.630746 5.624710 41 H 6.572056 4.511423 2.587431 2.246499 3.717398 42 H 8.876339 4.501173 2.595683 5.986465 6.034159 43 H 7.360534 2.554938 4.506250 5.764465 5.385231 44 H 4.132625 2.332618 6.142761 3.360188 2.075689 45 H 3.539687 3.866580 6.737615 2.711294 2.044940 46 H 4.209244 4.652921 5.517739 2.613200 5.167143 47 H 3.468012 4.386188 6.609989 3.937016 5.954476 48 H 4.613099 3.476621 4.914489 3.345829 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466264 6.425746 0.000000 9 N 9.121784 11.215941 7.624807 0.000000 10 C 1.319993 1.359449 5.751697 9.905419 0.000000 11 C 2.203585 1.321106 5.646262 11.277078 2.087858 12 C 2.437072 3.601742 3.345012 9.963060 3.473958 13 C 3.301797 4.374566 2.956511 9.969771 4.273056 14 C 4.629188 5.867725 2.474664 10.037617 5.725426 15 C 5.747549 6.877158 3.182679 10.375819 6.759719 16 C 4.751674 6.433605 1.302750 8.885382 6.010565 17 C 6.074922 8.066745 2.305095 7.760354 7.393124 18 C 5.271906 7.377775 1.379617 6.862357 6.578155 19 C 8.198730 10.349485 6.482546 1.159762 9.067740 20 C 5.635706 7.863669 2.463308 5.387723 6.864540 21 C 6.519797 8.772138 3.726306 4.831174 7.710743 22 C 7.227527 9.482789 4.871050 3.508568 8.311784 23 C 7.152959 9.365995 5.079814 2.595338 8.141794 24 C 6.354150 8.517656 4.247549 3.509688 7.340420 25 C 5.544531 7.727453 2.868413 4.832473 6.661390 26 C 3.999040 4.278348 4.421819 11.311933 4.595086 27 C 4.340732 4.331343 5.189460 11.487467 4.670955 28 C 5.404026 4.863770 6.540573 12.802501 5.484695 29 C 6.097737 5.325583 7.210187 13.886403 6.163825 30 C 5.860414 5.278674 6.682696 13.750765 6.106296 31 C 4.879489 4.774110 5.351739 12.528658 5.370888 32 H 2.099124 2.151190 6.384290 9.621810 1.080776 33 H 3.231719 2.148383 6.121984 12.214825 3.147493 34 H 3.256488 5.001552 1.932133 8.131664 4.375982 35 H 5.106171 6.103948 3.316628 10.931509 6.142493 36 H 6.946034 8.964584 3.347760 7.718096 8.253414 37 H 6.884458 9.092573 4.065605 5.634827 8.101347 38 H 8.045712 10.285233 5.828032 3.490533 9.100057 39 H 6.616453 8.665098 4.887768 3.492548 7.479800 40 H 5.157626 7.224543 2.525042 5.646187 6.244747 41 H 4.131829 4.405561 4.940080 10.687225 4.474536 42 H 7.034179 6.032931 8.284967 14.889183 6.972294 43 H 6.659154 5.958217 7.441028 14.659751 6.880436 44 H 3.261394 3.970536 4.038102 10.876825 4.124680 45 H 2.518841 4.195170 2.735907 9.114817 3.753246 46 H 5.642643 6.904483 3.002822 9.652555 6.638711 47 H 6.654642 7.874610 3.486502 10.575575 7.730408 48 H 6.076172 6.861425 4.185289 11.332547 6.939907 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344122 1.553577 0.000000 14 C 4.760935 2.549611 1.563918 0.000000 15 C 5.838089 3.921391 2.560043 1.535504 0.000000 16 C 5.441908 2.967722 2.521316 1.506431 2.487558 17 C 7.219204 4.774208 4.810585 3.917154 4.684437 18 C 6.664585 4.354520 4.256958 3.669097 4.360144 19 C 10.322982 8.892273 8.891031 8.910296 9.277758 20 C 7.366801 5.317988 5.262197 4.931708 5.495562 21 C 8.335745 6.337875 6.492804 6.137821 6.787541 22 C 9.205705 7.409687 7.555107 7.334369 7.902903 23 C 9.208239 7.603521 7.589329 7.528765 7.943060 24 C 8.340332 6.779521 6.571187 6.589645 6.879576 25 C 7.376777 5.594048 5.323365 5.230162 5.568498 26 C 3.218082 2.512285 1.526221 2.538058 3.003934 27 C 3.600940 3.567140 2.532942 3.629302 3.682733 28 C 4.234247 4.701974 3.806365 4.779181 4.685961 29 C 4.540724 5.063702 4.350782 5.133818 5.127433 30 C 4.237571 4.383093 3.849033 4.427695 4.660363 31 C 3.580690 3.107861 2.563036 3.125060 3.626170 32 H 3.131378 4.460435 5.201265 6.634607 7.614129 33 H 1.080494 2.855930 3.535352 4.813868 5.836654 34 H 4.362651 2.651978 1.924583 2.492044 3.080524 35 H 4.876603 2.751094 2.166613 1.092193 2.154734 36 H 8.143533 5.732294 5.869619 4.953861 5.684368 37 H 8.574696 6.486749 6.781569 6.303519 7.067475 38 H 10.033787 8.262119 8.511568 8.263921 8.883493 39 H 8.593080 7.242924 6.916099 7.065057 7.216758 40 H 6.843483 5.128121 4.620082 4.608426 4.789641 41 H 3.903534 3.806557 2.724849 3.871207 3.833409 42 H 5.364306 6.108231 5.433626 6.185577 6.095507 43 H 4.894789 5.066188 4.698287 5.102183 5.373530 44 H 2.736708 1.090445 2.190121 2.809630 4.228242 45 H 3.309675 1.090355 2.180557 2.760715 4.197415 46 H 6.018484 4.219263 2.780639 2.169148 1.091988 47 H 6.795585 4.715999 3.511010 2.171889 1.092396 48 H 5.800419 4.242643 2.824529 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717018 3.034927 2.503582 3.719740 1.400148 22 C 5.972973 4.411733 3.775513 2.453605 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792386 24 C 5.538284 4.939196 3.764731 2.454094 2.420861 25 C 4.155607 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749484 10.262241 6.751162 27 C 4.882612 7.241888 6.556940 10.503493 7.366950 28 C 6.138335 8.535607 7.910964 11.839781 8.748553 29 C 6.585653 8.991122 8.552288 12.884177 9.541136 30 C 5.873827 8.213044 7.955469 12.697132 9.080785 31 C 4.527283 6.847147 6.598102 11.453716 7.747826 32 H 6.805517 8.009990 7.106796 8.879361 7.184009 33 H 5.698578 7.610962 7.192378 11.229738 8.046696 34 H 2.458000 4.200527 3.180672 7.074624 3.776411 35 H 2.119984 4.266776 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822916 2.753656 2.729097 4.584930 2.160949 38 H 6.859832 5.077514 4.648855 2.674876 3.403760 39 H 6.179782 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022723 2.686196 4.594123 2.150692 41 H 4.904765 7.145204 6.286123 9.746336 6.909151 42 H 7.650929 10.058976 9.630203 13.903067 10.613135 43 H 6.517110 8.771354 8.654338 13.588139 9.854685 44 H 3.358104 5.097082 4.952365 9.789528 6.060366 45 H 2.577497 3.928716 3.507301 8.030997 4.422288 46 H 2.771910 4.807059 4.203503 8.591568 5.103914 47 H 2.697661 4.501474 4.416772 9.467851 5.611451 48 H 3.440310 5.716735 5.412958 10.250702 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386148 0.000000 26 C 8.007187 9.044274 9.000862 7.907679 6.705014 27 C 8.681526 9.584461 9.342074 8.136477 7.060632 28 C 10.064735 10.967881 10.702902 9.477269 8.425707 29 C 10.819719 11.822538 11.684537 10.514464 9.381451 30 C 10.294117 11.397364 11.421876 10.345902 9.123431 31 C 8.937369 10.064947 10.149431 9.123950 7.869184 32 H 7.940629 8.373258 8.098101 7.350375 6.863136 33 H 9.044865 10.002079 10.062660 9.176368 8.129678 34 H 5.095222 5.981320 5.821096 4.711783 3.530217 35 H 6.793306 8.061520 8.386153 7.534947 6.162569 36 H 2.942464 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242464 9.030487 8.656137 7.397801 6.423759 42 H 11.897785 12.889495 12.723566 11.533893 10.422753 43 H 11.020901 12.176312 12.284271 11.254729 9.999550 44 H 6.997726 8.150130 8.470709 7.718392 6.494112 45 H 5.340733 6.428778 6.725019 6.024327 4.850987 46 H 6.462662 7.449681 7.320093 6.160184 4.928767 47 H 6.816868 7.974143 8.116897 7.144127 5.827943 48 H 7.844615 8.946771 8.938899 7.825416 6.543273 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566419 5.501201 6.282249 7.050975 7.103017 33 H 3.044371 3.530647 3.905592 3.892668 3.446296 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757778 4.039498 4.998068 5.054814 4.098666 36 H 7.296755 8.317025 9.605671 10.030733 9.208126 37 H 8.305068 9.120032 10.488729 11.129229 10.479321 38 H 10.015558 10.600517 11.984766 12.809238 12.338343 39 H 8.135287 8.179783 9.467720 10.597815 10.570799 40 H 5.900523 6.141402 7.484852 8.489615 8.322644 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750508 3.990030 4.925176 4.984086 4.055949 45 H 3.461273 4.469455 5.690247 6.121063 5.430030 46 H 3.332327 3.678564 4.771541 5.477303 5.249535 47 H 4.010725 4.743416 5.667729 5.991373 5.427286 48 H 2.669065 3.205886 3.957443 4.272410 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408672 0.000000 33 H 2.985982 4.162234 0.000000 34 H 4.435169 5.011694 4.928173 0.000000 35 H 2.823036 7.125883 4.723296 3.494285 0.000000 36 H 7.844645 8.822988 8.540693 5.240526 5.211907 37 H 9.100566 8.398254 9.217969 5.625596 6.805877 38 H 10.991369 9.119131 10.834640 7.001998 8.928459 39 H 9.425135 7.398923 9.455000 4.997825 8.072675 40 H 7.126285 6.511634 7.555840 2.755372 5.623758 41 H 3.366938 5.159866 4.110192 3.168631 4.522106 42 H 3.386794 7.810715 4.654752 6.930189 6.062233 43 H 2.135497 7.896144 3.966757 6.556836 4.571285 44 H 2.819285 5.160301 2.701173 3.632103 2.565262 45 H 4.112934 4.601909 3.798859 2.537845 3.069252 46 H 4.259592 7.385471 6.174154 2.651955 3.061315 47 H 4.434031 8.583955 6.759062 3.894342 2.513403 48 H 3.078331 7.834857 5.639211 3.746452 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220939 8.792518 10.068851 7.338583 5.459806 42 H 11.094687 12.212312 13.880674 11.576554 9.511250 43 H 9.717301 11.122317 13.085468 11.532100 9.240387 44 H 5.987332 7.000779 8.946504 8.243053 6.075994 45 H 4.834393 5.445722 7.240945 6.599182 4.560172 46 H 5.817984 6.900204 8.476806 6.381419 4.041157 47 H 5.393487 7.007566 8.908248 7.555122 5.156926 48 H 6.714560 8.126173 9.937414 8.086664 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472655 5.980945 4.535902 0.000000 45 H 4.538769 7.176188 6.086164 1.772237 0.000000 46 H 3.518019 6.437420 6.084124 4.762106 4.409452 47 H 4.912120 6.911109 6.007964 4.909489 4.851869 48 H 3.563587 5.173875 4.576159 4.425160 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320478 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162405061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737859377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000014 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2394 2216. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000134 0.000001695 0.000001059 2 9 0.000000370 0.000001775 0.000001204 3 9 -0.000001352 -0.000000230 -0.000000527 4 8 -0.000000404 -0.000000206 -0.000000303 5 7 0.000001418 -0.000000351 0.000000124 6 7 0.000001391 -0.000000968 -0.000000020 7 7 0.000001871 -0.000001212 -0.000000213 8 7 -0.000000292 0.000000263 0.000000080 9 7 -0.000000131 -0.000003093 -0.000001884 10 6 0.000001839 -0.000001534 -0.000000320 11 6 0.000001667 -0.000000551 0.000000056 12 6 0.000000962 0.000000322 0.000000483 13 6 -0.000000060 0.000000407 0.000000277 14 6 -0.000000491 0.000001152 0.000000530 15 6 -0.000001519 0.000001287 0.000000338 16 6 -0.000000318 0.000000970 0.000000497 17 6 0.000000147 0.000001009 0.000000662 18 6 -0.000000055 0.000000300 0.000000178 19 6 -0.000000198 -0.000002448 -0.000001602 20 6 -0.000000079 -0.000000415 -0.000000309 21 6 0.000000380 -0.000000540 -0.000000207 22 6 0.000000340 -0.000001217 -0.000000622 23 6 -0.000000093 -0.000001818 -0.000001111 24 6 -0.000000585 -0.000001687 -0.000001194 25 6 -0.000000549 -0.000000981 -0.000000767 26 6 -0.000000259 0.000000627 0.000000287 27 6 -0.000000739 0.000000131 -0.000000149 28 6 -0.000000893 0.000000266 -0.000000157 29 6 -0.000000658 0.000000896 0.000000371 30 6 -0.000000227 0.000001406 0.000000774 31 6 -0.000000040 0.000001259 0.000000731 32 1 0.000002020 -0.000002148 -0.000000665 33 1 0.000001638 0.000000003 0.000000503 34 1 -0.000000376 -0.000000310 -0.000000272 35 1 -0.000000191 0.000001655 0.000000951 36 1 0.000000340 0.000001147 0.000000820 37 1 0.000000764 -0.000000097 0.000000171 38 1 0.000000709 -0.000001304 -0.000000579 39 1 -0.000000946 -0.000002133 -0.000001579 40 1 -0.000000903 -0.000000916 -0.000000837 41 1 -0.000000926 -0.000000392 -0.000000513 42 1 -0.000000806 0.000000995 0.000000364 43 1 -0.000000017 0.000001914 0.000001168 44 1 0.000001223 0.000000818 0.000000879 45 1 0.000001109 0.000000188 0.000000438 46 1 -0.000001776 0.000000785 -0.000000062 47 1 -0.000001771 0.000001794 0.000000546 48 1 -0.000001667 0.000001488 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000087 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= 9.32D-11 DEPred=-1.76D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00001 0.00359 0.00410 0.00668 0.00823 Eigenvalues --- 0.00929 0.01197 0.01514 0.01530 0.01777 Eigenvalues --- 0.01810 0.01974 0.02024 0.02099 0.02116 Eigenvalues --- 0.02159 0.02169 0.02180 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02235 0.02243 0.02253 Eigenvalues --- 0.02270 0.02280 0.02296 0.02403 0.02489 Eigenvalues --- 0.02622 0.03022 0.03288 0.03831 0.04360 Eigenvalues --- 0.04869 0.05039 0.05581 0.05621 0.05687 Eigenvalues --- 0.05976 0.06481 0.06880 0.06983 0.07520 Eigenvalues --- 0.08236 0.08402 0.09577 0.11037 0.11912 Eigenvalues --- 0.13597 0.15767 0.15917 0.15992 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16025 0.16086 0.16629 0.18261 0.18537 Eigenvalues --- 0.19361 0.20581 0.21421 0.21956 0.22093 Eigenvalues --- 0.22896 0.23002 0.23562 0.23905 0.23958 Eigenvalues --- 0.24672 0.24829 0.24909 0.24993 0.25093 Eigenvalues --- 0.25535 0.25843 0.25918 0.26774 0.27030 Eigenvalues --- 0.29097 0.29326 0.30141 0.31015 0.32778 Eigenvalues --- 0.33123 0.34288 0.34582 0.34630 0.34739 Eigenvalues --- 0.34868 0.34990 0.35058 0.35384 0.35430 Eigenvalues --- 0.35505 0.35561 0.35572 0.35641 0.35666 Eigenvalues --- 0.35885 0.35973 0.36261 0.36937 0.38324 Eigenvalues --- 0.38718 0.40403 0.41062 0.42423 0.42578 Eigenvalues --- 0.43339 0.43838 0.45862 0.46323 0.46702 Eigenvalues --- 0.46983 0.47062 0.47267 0.47604 0.47767 Eigenvalues --- 0.48172 0.49069 0.49980 0.50578 0.53040 Eigenvalues --- 0.53618 0.54200 0.55731 0.57330 0.59664 Eigenvalues --- 0.65836 0.71980 1.28362 Eigenvalue 1 is 1.45D-05 Eigenvector: D60 D57 D61 D68 D62 1 -0.24218 -0.22187 -0.21850 0.21806 -0.21071 D58 D66 D59 D54 D64 1 -0.19819 0.19626 -0.19039 -0.18807 0.16756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.07359618D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35725 0.32078 0.04490 0.05602 0.22105 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.379770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992634 7.926550 6.675246 2 9 0 -2.011086 10.810909 2.836062 3 9 0 2.407500 9.475481 -0.003926 4 8 0 1.073056 8.394024 4.466423 5 7 0 1.118120 11.166427 5.086356 6 7 0 2.147298 10.903169 5.923089 7 7 0 2.707388 12.541338 4.468121 8 7 0 -0.510645 7.358248 6.485544 9 7 0 3.788859 4.284087 11.981130 10 6 0 3.071324 11.752181 5.513532 11 6 0 1.472468 12.138314 4.227564 12 6 0 -0.105274 10.395401 5.143722 13 6 0 -0.064981 9.168792 4.191143 14 6 0 -1.364828 8.317867 4.370488 15 6 0 -1.371787 7.102343 3.432284 16 6 0 -1.498396 7.858197 5.798843 17 6 0 -2.208894 7.235815 8.039386 18 6 0 -0.890381 7.007816 7.764739 19 6 0 2.997768 4.746605 11.270286 20 6 0 0.110309 6.430651 8.681418 21 6 0 -0.108019 6.400601 10.064113 22 6 0 0.833014 5.846153 10.916715 23 6 0 2.017873 5.318563 10.390770 24 6 0 2.251867 5.351240 9.011829 25 6 0 1.301460 5.904502 8.168009 26 6 0 0.059993 9.653245 2.749256 27 6 0 1.185434 9.328300 1.994141 28 6 0 1.309454 9.803720 0.698835 29 6 0 0.347718 10.603858 0.104633 30 6 0 -0.780729 10.934332 0.846651 31 6 0 -0.903033 10.458093 2.140649 32 1 0 4.039980 11.808518 5.989565 33 1 0 0.808472 12.516397 3.463608 34 1 0 0.910462 7.951921 5.318865 35 1 0 -2.220216 8.954508 4.134088 36 1 0 -2.757281 7.022105 8.944634 37 1 0 -1.011284 6.828137 10.485230 38 1 0 0.658493 5.828303 11.986302 39 1 0 3.170988 4.942976 8.607409 40 1 0 1.476634 5.926350 7.098916 41 1 0 1.959996 8.709515 2.426677 42 1 0 0.479581 10.958434 -0.910320 43 1 0 -1.565106 11.557135 0.433572 44 1 0 -0.945443 11.045533 4.897726 45 1 0 -0.212813 10.060186 6.175681 46 1 0 -0.491223 6.482453 3.613342 47 1 0 -2.267183 6.499178 3.598977 48 1 0 -1.363636 7.424537 2.388635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243977 4.788978 0.000000 5 N 5.469887 3.870677 5.516591 2.841226 0.000000 6 N 5.987061 5.179807 6.102091 3.093813 1.352270 7 N 7.658846 5.284127 5.430343 4.457719 2.190518 8 N 2.553277 5.243177 7.423710 2.767271 4.371822 9 N 9.349256 12.644012 13.133937 8.985433 10.101355 10 C 7.263375 5.821145 6.005528 4.045581 2.083409 11 C 6.608119 3.979125 5.086303 3.773101 1.344489 12 C 4.096052 3.021599 5.801601 2.419236 1.447226 13 C 4.035478 2.884461 4.879121 1.403984 2.488308 14 C 2.848647 2.997894 5.891182 2.440959 3.846010 15 C 3.717965 3.810203 5.632258 2.952141 5.045033 16 C 1.733639 4.214194 7.179398 2.945304 4.277637 17 C 1.718208 6.316249 9.540548 4.987856 5.936254 18 C 2.539790 6.325453 8.793039 4.081120 5.338712 19 C 8.192152 11.532585 12.240038 7.956175 9.109784 20 C 3.986314 7.606258 9.485952 4.748463 6.030566 21 C 4.704672 8.678548 10.823499 6.058284 6.999613 22 C 6.078954 9.901245 11.615138 6.939418 7.898080 23 C 6.761057 10.172118 11.201852 6.741589 7.946312 24 C 6.292585 9.280132 9.915514 5.595431 7.107117 25 C 4.975566 7.967148 8.986420 4.466724 6.100660 26 C 5.264352 2.374255 3.622486 2.358092 2.978487 27 C 6.429144 3.622802 2.346781 2.645313 3.597921 28 C 7.599290 4.075310 1.344366 4.029621 4.598251 29 C 7.842123 3.614904 2.351111 4.943146 5.072235 30 C 6.921835 2.342385 3.607843 4.795042 4.651299 31 C 5.598010 1.354938 4.065017 3.684363 3.641975 32 H 8.062102 6.896028 6.635510 4.772983 3.124954 33 H 6.769765 3.354462 4.881378 4.250836 2.133451 34 H 4.132139 4.782632 5.735370 0.973935 3.229586 35 H 2.847949 2.274826 6.229794 3.357116 4.116295 36 H 2.454289 7.226790 10.619358 6.050456 6.861519 37 H 4.432633 8.681696 11.345435 6.559154 7.245892 38 H 6.777955 10.755459 12.654110 7.956342 8.735907 39 H 7.115139 9.725995 9.761230 5.784360 7.439316 40 H 4.914738 7.361727 7.994574 3.630745 5.624707 41 H 6.572055 4.511423 2.587430 2.246500 3.717399 42 H 8.876340 4.501173 2.595683 5.986466 6.034162 43 H 7.360536 2.554938 4.506250 5.764465 5.385235 44 H 4.132629 2.332617 6.142759 3.360187 2.075690 45 H 3.539685 3.866578 6.737616 2.711295 2.044940 46 H 4.209244 4.652921 5.517739 2.613201 5.167143 47 H 3.468012 4.386188 6.609988 3.937016 5.954476 48 H 4.613099 3.476621 4.914488 3.345830 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466260 6.425742 0.000000 9 N 9.121778 11.215931 7.624807 0.000000 10 C 1.319993 1.359449 5.751692 9.905409 0.000000 11 C 2.203585 1.321106 5.646259 11.277072 2.087858 12 C 2.437072 3.601743 3.345013 9.963061 3.473958 13 C 3.301799 4.374565 2.956511 9.969771 4.273057 14 C 4.629189 5.867724 2.474663 10.037617 5.725426 15 C 5.747551 6.877157 3.182679 10.375818 6.759720 16 C 4.751671 6.433603 1.302750 8.885381 6.010562 17 C 6.074916 8.066743 2.305095 7.760354 7.393118 18 C 5.271901 7.377770 1.379617 6.862357 6.578148 19 C 8.198725 10.349475 6.482546 1.159762 9.067730 20 C 5.635700 7.863663 2.463308 5.387724 6.864531 21 C 6.519789 8.772132 3.726306 4.831174 7.710734 22 C 7.227520 9.482781 4.871050 3.508568 8.311774 23 C 7.152953 9.365986 5.079814 2.595338 8.141784 24 C 6.354145 8.517646 4.247549 3.509688 7.340411 25 C 5.544527 7.727445 2.868413 4.832473 6.661382 26 C 3.999046 4.278350 4.421819 11.311932 4.595091 27 C 4.340741 4.331344 5.189459 11.487466 4.670963 28 C 5.404036 4.863773 6.540572 12.802499 5.484705 29 C 6.097746 5.325589 7.210187 13.886402 6.163835 30 C 5.860421 5.278680 6.682696 13.750764 6.106304 31 C 4.879494 4.774115 5.351740 12.528658 5.370895 32 H 2.099124 2.151190 6.384284 9.621797 1.080776 33 H 3.231719 2.148383 6.121983 12.214820 3.147493 34 H 3.256488 5.001546 1.932132 8.131663 4.375979 35 H 5.106171 6.103950 3.316628 10.931509 6.142494 36 H 6.946027 8.964581 3.347759 7.718096 8.253407 37 H 6.884450 9.092567 4.065605 5.634828 8.101338 38 H 8.045704 10.285226 5.828032 3.490533 9.100046 39 H 6.616450 8.665088 4.887768 3.492548 7.479792 40 H 5.157624 7.224535 2.525042 5.646187 6.244740 41 H 4.131839 4.405560 4.940080 10.687223 4.474543 42 H 7.034189 6.032937 8.284967 14.889181 6.972304 43 H 6.659160 5.958225 7.441029 14.659751 6.880444 44 H 3.261393 3.970537 4.038105 10.876828 4.124680 45 H 2.518839 4.195170 2.735908 9.114820 3.753245 46 H 5.642646 6.904481 3.002821 9.652554 6.638712 47 H 6.654643 7.874609 3.486502 10.575574 7.730408 48 H 6.076175 6.861425 4.185289 11.332546 6.939910 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344120 1.553577 0.000000 14 C 4.760934 2.549611 1.563919 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441907 2.967723 2.521316 1.506431 2.487558 17 C 7.219204 4.774209 4.810586 3.917154 4.684437 18 C 6.664583 4.354521 4.256958 3.669097 4.360144 19 C 10.322976 8.892274 8.891031 8.910296 9.277757 20 C 7.366798 5.317989 5.262197 4.931708 5.495561 21 C 8.335742 6.337877 6.492804 6.137821 6.787540 22 C 9.205701 7.409688 7.555107 7.334369 7.902902 23 C 9.208234 7.603522 7.589329 7.528764 7.943059 24 C 8.340326 6.779523 6.571187 6.589644 6.879575 25 C 7.376772 5.594049 5.323365 5.230162 5.568497 26 C 3.218082 2.512285 1.526221 2.538058 3.003934 27 C 3.600937 3.567141 2.532943 3.629302 3.682732 28 C 4.234245 4.701974 3.806365 4.779181 4.685961 29 C 4.540725 5.063702 4.350782 5.133818 5.127433 30 C 4.237575 4.383093 3.849033 4.427695 4.660363 31 C 3.580693 3.107860 2.563036 3.125060 3.626170 32 H 3.131378 4.460435 5.201267 6.634607 7.614131 33 H 1.080494 2.855931 3.535349 4.813868 5.836651 34 H 4.362646 2.651979 1.924584 2.492044 3.080525 35 H 4.876605 2.751093 2.166613 1.092193 2.154734 36 H 8.143533 5.732295 5.869619 4.953861 5.684368 37 H 8.574694 6.486750 6.781569 6.303520 7.067474 38 H 10.033784 8.262120 8.511568 8.263921 8.883493 39 H 8.593073 7.242925 6.916099 7.065056 7.216757 40 H 6.843477 5.128122 4.620081 4.608425 4.789640 41 H 3.903529 3.806558 2.724850 3.871207 3.833409 42 H 5.364307 6.108231 5.433626 6.185577 6.095507 43 H 4.894794 5.066187 4.698287 5.102184 5.373530 44 H 2.736710 1.090445 2.190121 2.809631 4.228243 45 H 3.309675 1.090355 2.180558 2.760714 4.197414 46 H 6.018482 4.219264 2.780639 2.169148 1.091988 47 H 6.795585 4.715999 3.511010 2.171889 1.092396 48 H 5.800418 4.242642 2.824529 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735255 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717018 3.034927 2.503582 3.719740 1.400148 22 C 5.972973 4.411733 3.775513 2.453605 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538284 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749484 10.262241 6.751162 27 C 4.882612 7.241888 6.556939 10.503492 7.366949 28 C 6.138335 8.535607 7.910963 11.839779 8.748552 29 C 6.585653 8.991123 8.552288 12.884176 9.541136 30 C 5.873828 8.213045 7.955469 12.697132 9.080785 31 C 4.527284 6.847148 6.598102 11.453716 7.747826 32 H 6.805514 8.009981 7.106788 8.879349 7.183999 33 H 5.698578 7.610965 7.192378 11.229733 8.046694 34 H 2.457999 4.200526 3.180671 7.074624 3.776410 35 H 2.119984 4.266776 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822916 2.753657 2.729097 4.584930 2.160949 38 H 6.859832 5.077514 4.648855 2.674876 3.403760 39 H 6.179782 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022723 2.686196 4.594123 2.150692 41 H 4.904765 7.145203 6.286122 9.746335 6.909150 42 H 7.650929 10.058977 9.630203 13.903065 10.613134 43 H 6.517111 8.771355 8.654338 13.588139 9.854686 44 H 3.358107 5.097086 4.952369 9.789532 6.060370 45 H 2.577496 3.928715 3.507302 8.031001 4.422290 46 H 2.771910 4.807058 4.203502 8.591566 5.103913 47 H 2.697661 4.501473 4.416772 9.467851 5.611451 48 H 3.440310 5.716734 5.412958 10.250701 6.539070 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386148 0.000000 26 C 8.007187 9.044274 9.000861 7.907679 6.705013 27 C 8.681526 9.584460 9.342073 8.136476 7.060630 28 C 10.064734 10.967880 10.702901 9.477267 8.425706 29 C 10.819719 11.822537 11.684536 10.514463 9.381450 30 C 10.294117 11.397364 11.421875 10.345902 9.123430 31 C 8.937369 10.064948 10.149431 9.123950 7.869184 32 H 7.940617 8.373245 8.098088 7.350365 6.863127 33 H 9.044865 10.002078 10.062656 9.176362 8.129673 34 H 5.095221 5.981319 5.821095 4.711782 3.530216 35 H 6.793306 8.061520 8.386153 7.534947 6.162569 36 H 2.942464 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030485 8.656136 7.397799 6.423757 42 H 11.897785 12.889494 12.723565 11.533892 10.422752 43 H 11.020902 12.176312 12.284271 11.254729 9.999549 44 H 6.997731 8.150134 8.470712 7.718395 6.494115 45 H 5.340735 6.428781 6.725022 6.024331 4.850990 46 H 6.462661 7.449680 7.320091 6.160183 4.928766 47 H 6.816868 7.974143 8.116897 7.144127 5.827942 48 H 7.844614 8.946770 8.938898 7.825415 6.543272 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566426 5.501212 6.282262 7.050988 7.103027 33 H 3.044365 3.530637 3.905582 3.892662 3.446295 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757779 4.039498 4.998069 5.054815 4.098667 36 H 7.296755 8.317024 9.605671 10.030733 9.208127 37 H 8.305068 9.120031 10.488729 11.129230 10.479322 38 H 10.015558 10.600516 11.984765 12.809238 12.338343 39 H 8.135286 8.179781 9.467718 10.597813 10.570798 40 H 5.900522 6.141400 7.484850 8.489613 8.322643 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750507 3.990029 4.925174 4.984083 4.055946 45 H 3.461273 4.469456 5.690247 6.121063 5.430029 46 H 3.332327 3.678564 4.771540 5.477303 5.249535 47 H 4.010724 4.743415 5.667728 5.991372 5.427286 48 H 2.669065 3.205885 3.957442 4.272410 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408680 0.000000 33 H 2.985981 4.162234 0.000000 34 H 4.435169 5.011692 4.928167 0.000000 35 H 2.823037 7.125884 4.723299 3.494285 0.000000 36 H 7.844646 8.822978 8.540697 5.240525 5.211907 37 H 9.100567 8.398241 9.217971 5.625595 6.805877 38 H 10.991369 9.119116 10.834640 7.001997 8.928459 39 H 9.425134 7.398914 9.454993 4.997824 8.072674 40 H 7.126284 6.511628 7.555834 2.755371 5.623757 41 H 3.366938 5.159876 4.110180 3.168631 4.522106 42 H 3.386794 7.810729 4.654746 6.930189 6.062233 43 H 2.135497 7.896154 3.966759 6.556836 4.571287 44 H 2.819283 5.160300 2.701176 3.632104 2.565263 45 H 4.112933 4.601908 3.798860 2.537847 3.069250 46 H 4.259592 7.385473 6.174149 2.651956 3.061315 47 H 4.434031 8.583956 6.759061 3.894343 2.513403 48 H 3.078330 7.834862 5.639208 3.746453 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291333 4.956959 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792517 10.068849 7.338581 5.459804 42 H 11.094687 12.212312 13.880674 11.576553 9.511248 43 H 9.717303 11.122319 13.085469 11.532099 9.240386 44 H 5.987337 7.000783 8.946509 8.243055 6.075996 45 H 4.834393 5.445723 7.240948 6.599186 4.560175 46 H 5.817983 6.900203 8.476805 6.381417 4.041156 47 H 5.393487 7.007566 8.908248 7.555122 5.156925 48 H 6.714560 8.126173 9.937413 8.086662 5.700741 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472654 5.980942 4.535900 0.000000 45 H 4.538771 7.176188 6.086163 1.772237 0.000000 46 H 3.518019 6.437420 6.084124 4.762107 4.409453 47 H 4.912119 6.911109 6.007964 4.909490 4.851868 48 H 3.563587 5.173875 4.576160 4.425159 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162297429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737751774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1365 733. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000121 0.000001682 0.000001079 2 9 0.000000340 0.000001787 0.000001232 3 9 -0.000001374 -0.000000222 -0.000000521 4 8 -0.000000429 -0.000000131 -0.000000441 5 7 0.000001276 -0.000000376 0.000000348 6 7 0.000001469 -0.000001247 -0.000000413 7 7 0.000001848 -0.000000976 -0.000000042 8 7 -0.000000281 0.000000318 0.000000034 9 7 -0.000000071 -0.000003130 -0.000001805 10 6 0.000001881 -0.000001603 -0.000000439 11 6 0.000001622 -0.000000557 0.000000135 12 6 0.000001094 0.000000459 0.000000479 13 6 -0.000000021 0.000000327 0.000000357 14 6 -0.000000462 0.000001178 0.000000505 15 6 -0.000001539 0.000001227 0.000000311 16 6 -0.000000297 0.000000934 0.000000508 17 6 0.000000158 0.000000977 0.000000678 18 6 -0.000000086 0.000000298 0.000000219 19 6 -0.000000453 -0.000002278 -0.000001863 20 6 -0.000000106 -0.000000412 -0.000000331 21 6 0.000000410 -0.000000548 -0.000000158 22 6 0.000000458 -0.000001278 -0.000000660 23 6 0.000000018 -0.000001881 -0.000001003 24 6 -0.000000601 -0.000001675 -0.000001068 25 6 -0.000000509 -0.000001013 -0.000000750 26 6 -0.000000236 0.000000624 0.000000260 27 6 -0.000000806 0.000000129 -0.000000094 28 6 -0.000000853 0.000000262 -0.000000226 29 6 -0.000000663 0.000000888 0.000000418 30 6 -0.000000241 0.000001422 0.000000773 31 6 0.000000039 0.000001234 0.000000713 32 1 0.000002040 -0.000002199 -0.000000703 33 1 0.000001571 0.000000086 0.000000549 34 1 -0.000000412 -0.000000326 -0.000000228 35 1 -0.000000171 0.000001668 0.000000943 36 1 0.000000315 0.000001137 0.000000810 37 1 0.000000740 -0.000000098 0.000000169 38 1 0.000000698 -0.000001297 -0.000000614 39 1 -0.000000967 -0.000002111 -0.000001578 40 1 -0.000000902 -0.000000915 -0.000000854 41 1 -0.000000931 -0.000000407 -0.000000505 42 1 -0.000000786 0.000001000 0.000000351 43 1 -0.000000016 0.000001927 0.000001180 44 1 0.000001216 0.000000812 0.000000913 45 1 0.000001102 0.000000180 0.000000430 46 1 -0.000001776 0.000000809 -0.000000056 47 1 -0.000001761 0.000001806 0.000000554 48 1 -0.000001667 0.000001510 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000338 RMS 0.000000061 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.10D-10 DEPred=-7.38D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00010 0.00311 0.00453 0.00506 0.00796 Eigenvalues --- 0.00982 0.01280 0.01400 0.01613 0.01747 Eigenvalues --- 0.01782 0.01939 0.02015 0.02111 0.02146 Eigenvalues --- 0.02161 0.02170 0.02195 0.02206 0.02212 Eigenvalues --- 0.02217 0.02233 0.02240 0.02245 0.02263 Eigenvalues --- 0.02272 0.02295 0.02310 0.02432 0.02496 Eigenvalues --- 0.02912 0.03149 0.03675 0.04115 0.04371 Eigenvalues --- 0.04895 0.05062 0.05413 0.05580 0.05646 Eigenvalues --- 0.06160 0.06197 0.06515 0.06956 0.07275 Eigenvalues --- 0.08317 0.08436 0.09049 0.09487 0.11384 Eigenvalues --- 0.14288 0.15526 0.15861 0.15956 0.15981 Eigenvalues --- 0.15994 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16031 0.16058 0.16308 0.18193 0.18514 Eigenvalues --- 0.19225 0.20395 0.21389 0.21833 0.22043 Eigenvalues --- 0.22565 0.23014 0.23361 0.23602 0.24040 Eigenvalues --- 0.24406 0.24726 0.24923 0.24996 0.25063 Eigenvalues --- 0.25846 0.26048 0.26459 0.26582 0.27491 Eigenvalues --- 0.28730 0.30039 0.30330 0.30758 0.31106 Eigenvalues --- 0.32719 0.33304 0.34078 0.34549 0.34604 Eigenvalues --- 0.34669 0.34785 0.34997 0.35205 0.35400 Eigenvalues --- 0.35504 0.35521 0.35565 0.35591 0.35629 Eigenvalues --- 0.35732 0.35904 0.36205 0.36266 0.36914 Eigenvalues --- 0.38997 0.40596 0.40915 0.42152 0.42689 Eigenvalues --- 0.43250 0.44071 0.45835 0.45928 0.46631 Eigenvalues --- 0.46770 0.47052 0.47343 0.47561 0.47971 Eigenvalues --- 0.48381 0.48531 0.48914 0.50754 0.53040 Eigenvalues --- 0.53343 0.54119 0.54785 0.56160 0.59624 Eigenvalues --- 0.64335 0.67388 1.28499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.73644332D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36108 0.22995 0.11126 0.19095 0.10677 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.145659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.926554 6.675248 2 9 0 -2.011085 10.810908 2.836063 3 9 0 2.407500 9.475481 -0.003926 4 8 0 1.073057 8.394025 4.466424 5 7 0 1.118120 11.166429 5.086353 6 7 0 2.147302 10.903172 5.923082 7 7 0 2.707383 12.541345 4.468114 8 7 0 -0.510645 7.358247 6.485545 9 7 0 3.788854 4.284078 11.981131 10 6 0 3.071324 11.752187 5.513522 11 6 0 1.472464 12.138318 4.227561 12 6 0 -0.105272 10.395401 5.143723 13 6 0 -0.064979 9.168792 4.191144 14 6 0 -1.364827 8.317867 4.370489 15 6 0 -1.371784 7.102343 3.432286 16 6 0 -1.498395 7.858198 5.798844 17 6 0 -2.208893 7.235818 8.039387 18 6 0 -0.890380 7.007817 7.764740 19 6 0 2.997764 4.746599 11.270286 20 6 0 0.110309 6.430651 8.681420 21 6 0 -0.108021 6.400597 10.064114 22 6 0 0.833011 5.846147 10.916715 23 6 0 2.017870 5.318559 10.390771 24 6 0 2.251867 5.351240 9.011831 25 6 0 1.301461 5.904503 8.168010 26 6 0 0.059994 9.653245 2.749257 27 6 0 1.185435 9.328300 1.994141 28 6 0 1.309454 9.803719 0.698835 29 6 0 0.347718 10.603857 0.104633 30 6 0 -0.780729 10.934331 0.846652 31 6 0 -0.903033 10.458092 2.140650 32 1 0 4.039982 11.808525 5.989552 33 1 0 0.808464 12.516401 3.463607 34 1 0 0.910464 7.951921 5.318866 35 1 0 -2.220214 8.954508 4.134089 36 1 0 -2.757281 7.022109 8.944636 37 1 0 -1.011287 6.828132 10.485231 38 1 0 0.658488 5.828294 11.986303 39 1 0 3.170988 4.942977 8.607411 40 1 0 1.476636 5.926354 7.098918 41 1 0 1.959998 8.709516 2.426678 42 1 0 0.479580 10.958432 -0.910320 43 1 0 -1.565107 11.557133 0.433572 44 1 0 -0.945443 11.045532 4.897729 45 1 0 -0.212808 10.060187 6.175682 46 1 0 -0.491220 6.482453 3.613344 47 1 0 -2.267180 6.499177 3.598979 48 1 0 -1.363634 7.424536 2.388637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901253 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243976 4.788979 0.000000 5 N 5.469887 3.870675 5.516588 2.841227 0.000000 6 N 5.987064 5.179805 6.102084 3.093812 1.352270 7 N 7.658845 5.284122 5.430341 4.457723 2.190518 8 N 2.553277 5.243177 7.423711 2.767272 4.371826 9 N 9.349255 12.644013 13.133941 8.985435 10.101363 10 C 7.263377 5.821141 6.005522 4.045583 2.083409 11 C 6.608117 3.979120 5.086303 3.773104 1.344490 12 C 4.096050 3.021599 5.801601 2.419236 1.447226 13 C 4.035478 2.884461 4.879122 1.403984 2.488308 14 C 2.848648 2.997893 5.891182 2.440959 3.846010 15 C 3.717967 3.810203 5.632258 2.952141 5.045033 16 C 1.733639 4.214193 7.179399 2.945305 4.277638 17 C 1.718208 6.316247 9.540549 4.987856 5.936256 18 C 2.539790 6.325452 8.793041 4.081121 5.338716 19 C 8.192151 11.532586 12.240041 7.956177 9.109792 20 C 3.986313 7.606258 9.485953 4.748464 6.030571 21 C 4.704672 8.678549 10.823502 6.058286 6.999620 22 C 6.078954 9.901246 11.615141 6.939421 7.898089 23 C 6.761056 10.172118 11.201855 6.741591 7.946319 24 C 6.292585 9.280132 9.915516 5.595431 7.107122 25 C 4.975566 7.967147 8.986421 4.466724 6.100663 26 C 5.264351 2.374255 3.622486 2.358092 2.978485 27 C 6.429144 3.622802 2.346781 2.645313 3.597919 28 C 7.599290 4.075310 1.344366 4.029621 4.598249 29 C 7.842122 3.614904 2.351110 4.943147 5.072233 30 C 6.921833 2.342385 3.607843 4.795042 4.651297 31 C 5.598008 1.354938 4.065017 3.684363 3.641973 32 H 8.062105 6.896024 6.635501 4.772984 3.124953 33 H 6.769761 3.354456 4.881383 4.250840 2.133451 34 H 4.132139 4.782631 5.735370 0.973935 3.229589 35 H 2.847949 2.274825 6.229793 3.357116 4.116295 36 H 2.454289 7.226789 10.619358 6.050457 6.861521 37 H 4.432632 8.681697 11.345438 6.559157 7.245901 38 H 6.777955 10.755461 12.654114 7.956344 8.735917 39 H 7.115139 9.725994 9.761231 5.784360 7.439319 40 H 4.914738 7.361725 7.994574 3.630744 5.624708 41 H 6.572056 4.511423 2.587431 2.246500 3.717398 42 H 8.876339 4.501173 2.595683 5.986466 6.034159 43 H 7.360534 2.554938 4.506250 5.764465 5.385232 44 H 4.132624 2.332618 6.142761 3.360187 2.075690 45 H 3.539686 3.866580 6.737615 2.711293 2.044940 46 H 4.209246 4.652921 5.517738 2.613200 5.167142 47 H 3.468014 4.386188 6.609988 3.937016 5.954476 48 H 4.613100 3.476622 4.914488 3.345829 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466266 6.425747 0.000000 9 N 9.121790 11.215947 7.624807 0.000000 10 C 1.319993 1.359449 5.751698 9.905426 0.000000 11 C 2.203585 1.321106 5.646263 11.277083 2.087858 12 C 2.437072 3.601742 3.345014 9.963064 3.473958 13 C 3.301798 4.374565 2.956512 9.969772 4.273057 14 C 4.629190 5.867724 2.474663 10.037617 5.725427 15 C 5.747551 6.877158 3.182678 10.375816 6.759720 16 C 4.751674 6.433605 1.302750 8.885381 6.010565 17 C 6.074922 8.066746 2.305095 7.760353 7.393124 18 C 5.271908 7.377776 1.379617 6.862357 6.578156 19 C 8.198736 10.349490 6.482546 1.159762 9.067746 20 C 5.635709 7.863671 2.463308 5.387723 6.864542 21 C 6.519801 8.772143 3.726306 4.831174 7.710748 22 C 7.227533 9.482795 4.871050 3.508568 8.311790 23 C 7.152964 9.365999 5.079814 2.595338 8.141799 24 C 6.354153 8.517657 4.247549 3.509688 7.340422 25 C 5.544533 7.727453 2.868412 4.832473 6.661391 26 C 3.999042 4.278348 4.421820 11.311934 4.595088 27 C 4.340736 4.331342 5.189460 11.487469 4.670958 28 C 5.404030 4.863771 6.540573 12.802502 5.484699 29 C 6.097741 5.325585 7.210188 13.886405 6.163828 30 C 5.860416 5.278675 6.682696 13.750766 6.106299 31 C 4.879491 4.774111 5.351740 12.528660 5.370890 32 H 2.099124 2.151190 6.384292 9.621818 1.080776 33 H 3.231719 2.148383 6.121985 12.214830 3.147493 34 H 3.256491 5.001551 1.932133 8.131665 4.375984 35 H 5.106172 6.103949 3.316628 10.931509 6.142494 36 H 6.946033 8.964584 3.347760 7.718095 8.253413 37 H 6.884463 9.092579 4.065606 5.634827 8.101353 38 H 8.045719 10.285241 5.828033 3.490533 9.100064 39 H 6.616456 8.665097 4.887767 3.492548 7.479801 40 H 5.157626 7.224540 2.525041 5.646187 6.244745 41 H 4.131834 4.405560 4.940081 10.687226 4.474539 42 H 7.034183 6.032932 8.284968 14.889184 6.972297 43 H 6.659156 5.958219 7.441028 14.659753 6.880438 44 H 3.261393 3.970537 4.038103 10.876829 4.124680 45 H 2.518839 4.195170 2.735909 9.114821 3.753245 46 H 5.642645 6.904481 3.002820 9.652552 6.638712 47 H 6.654643 7.874609 3.486500 10.575570 7.730409 48 H 6.076174 6.861424 4.185288 11.332544 6.939909 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344121 1.553577 0.000000 14 C 4.760934 2.549611 1.563919 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441908 2.967723 2.521317 1.506431 2.487558 17 C 7.219205 4.774208 4.810586 3.917154 4.684437 18 C 6.664587 4.354521 4.256958 3.669097 4.360143 19 C 10.322986 8.892277 8.891032 8.910296 9.277755 20 C 7.366804 5.317991 5.262197 4.931707 5.495560 21 C 8.335750 6.337880 6.492806 6.137822 6.787539 22 C 9.205710 7.409692 7.555108 7.334369 7.902900 23 C 9.208243 7.603524 7.589330 7.528764 7.943058 24 C 8.340332 6.779523 6.571187 6.589644 6.879573 25 C 7.376777 5.594049 5.323364 5.230161 5.568496 26 C 3.218081 2.512285 1.526221 2.538058 3.003934 27 C 3.600937 3.567141 2.532943 3.629302 3.682732 28 C 4.234245 4.701974 3.806366 4.779181 4.685960 29 C 4.540723 5.063703 4.350782 5.133818 5.127432 30 C 4.237571 4.383093 3.849033 4.427694 4.660363 31 C 3.580690 3.107861 2.563036 3.125060 3.626170 32 H 3.131378 4.460435 5.201266 6.634608 7.614131 33 H 1.080494 2.855931 3.535350 4.813867 5.836651 34 H 4.362650 2.651979 1.924583 2.492044 3.080523 35 H 4.876603 2.751094 2.166613 1.092193 2.154734 36 H 8.143534 5.732294 5.869619 4.953862 5.684369 37 H 8.574703 6.486754 6.781572 6.303520 7.067473 38 H 10.033795 8.262124 8.511570 8.263922 8.883491 39 H 8.593079 7.242924 6.916098 7.065056 7.216756 40 H 6.843479 5.128119 4.620079 4.608424 4.789639 41 H 3.903531 3.806557 2.724850 3.871207 3.833409 42 H 5.364305 6.108231 5.433626 6.185577 6.095507 43 H 4.894789 5.066188 4.698287 5.102183 5.373529 44 H 2.736710 1.090445 2.190121 2.809630 4.228242 45 H 3.309675 1.090355 2.180557 2.760715 4.197415 46 H 6.018482 4.219263 2.780638 2.169147 1.091988 47 H 6.795584 4.715999 3.511010 2.171889 1.092396 48 H 5.800417 4.242643 2.824529 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735255 6.613940 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034926 2.503582 3.719740 1.400148 22 C 5.972973 4.411732 3.775513 2.453605 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538283 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749485 10.262242 6.751163 27 C 4.882613 7.241888 6.556940 10.503494 7.366951 28 C 6.138335 8.535607 7.910964 11.839782 8.748554 29 C 6.585653 8.991122 8.552289 12.884178 9.541137 30 C 5.873827 8.213044 7.955469 12.697133 9.080786 31 C 4.527283 6.847148 6.598102 11.453717 7.747827 32 H 6.805518 8.009989 7.106797 8.879368 7.184011 33 H 5.698578 7.610964 7.192379 11.229742 8.046698 34 H 2.458000 4.200527 3.180672 7.074625 3.776411 35 H 2.119984 4.266777 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611137 2.939758 37 H 4.822917 2.753655 2.729097 4.584930 2.160949 38 H 6.859832 5.077513 4.648855 2.674876 3.403760 39 H 6.179781 5.875619 4.633397 2.675720 3.403881 40 H 3.777965 4.022723 2.686196 4.594123 2.150692 41 H 4.904766 7.145204 6.286123 9.746337 6.909151 42 H 7.650929 10.058976 9.630204 13.903068 10.613135 43 H 6.517110 8.771354 8.654338 13.588140 9.854686 44 H 3.358104 5.097082 4.952366 9.789532 6.060368 45 H 2.577498 3.928716 3.507302 8.031001 4.422291 46 H 2.771910 4.807060 4.203502 8.591564 5.103912 47 H 2.697661 4.501474 4.416771 9.467847 5.611449 48 H 3.440310 5.716735 5.412958 10.250700 6.539070 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007189 9.044276 9.000862 7.907679 6.705013 27 C 8.681528 9.584462 9.342075 8.136477 7.060631 28 C 10.064736 10.967882 10.702903 9.477268 8.425706 29 C 10.819721 11.822539 11.684538 10.514464 9.381450 30 C 10.294119 11.397366 11.421877 10.345902 9.123430 31 C 8.937371 10.064949 10.149432 9.123950 7.869183 32 H 7.940634 8.373264 8.098106 7.350378 6.863138 33 H 9.044871 10.002085 10.062663 9.176368 8.129677 34 H 5.095223 5.981321 5.821097 4.711782 3.530216 35 H 6.793307 8.061521 8.386153 7.534947 6.162568 36 H 2.942462 4.261710 5.272140 5.280897 4.280838 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242465 9.030488 8.656138 7.397800 6.423758 42 H 11.897787 12.889497 12.723567 11.533892 10.422752 43 H 11.020903 12.176314 12.284272 11.254729 9.999549 44 H 6.997730 8.150135 8.470712 7.718393 6.494112 45 H 5.340737 6.428783 6.725023 6.024329 4.850988 46 H 6.462660 7.449678 7.320089 6.160181 4.928764 47 H 6.816866 7.974140 8.116894 7.144124 5.827940 48 H 7.844613 8.946769 8.938896 7.825414 6.543270 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566422 5.501206 6.282254 7.050980 7.103020 33 H 3.044366 3.530641 3.905585 3.892663 3.446293 34 H 3.196982 3.608853 4.993299 5.876876 5.635211 35 H 2.757778 4.039498 4.998068 5.054814 4.098665 36 H 7.296755 8.317025 9.605671 10.030733 9.208126 37 H 8.305070 9.120034 10.488731 11.129232 10.479324 38 H 10.015561 10.600519 11.984769 12.809241 12.338346 39 H 8.135286 8.179781 9.467719 10.597814 10.570798 40 H 5.900521 6.141399 7.484849 8.489612 8.322642 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750509 3.990031 4.925177 4.984086 4.055949 45 H 3.461273 4.469455 5.690247 6.121063 5.430030 46 H 3.332327 3.678564 4.771540 5.477302 5.249534 47 H 4.010724 4.743415 5.667728 5.991372 5.427285 48 H 2.669065 3.205885 3.957442 4.272410 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408675 0.000000 33 H 2.985979 4.162234 0.000000 34 H 4.435169 5.011697 4.928171 0.000000 35 H 2.823036 7.125884 4.723296 3.494284 0.000000 36 H 7.844645 8.822986 8.540695 5.240526 5.211907 37 H 9.100569 8.398259 9.217976 5.625598 6.805879 38 H 10.991372 9.119138 10.834648 7.001999 8.928460 39 H 9.425134 7.398925 9.454998 4.997824 8.072674 40 H 7.126282 6.511634 7.555836 2.755369 5.623756 41 H 3.366938 5.159871 4.110185 3.168631 4.522106 42 H 3.386794 7.810721 4.654747 6.930189 6.062232 43 H 2.135497 7.896147 3.966755 6.556836 4.571285 44 H 2.819285 5.160300 2.701176 3.632104 2.565262 45 H 4.112934 4.601908 3.798860 2.537845 3.069253 46 H 4.259592 7.385472 6.174150 2.651953 3.061315 47 H 4.434031 8.583957 6.759060 3.894341 2.513403 48 H 3.078330 7.834860 5.639208 3.746451 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291334 4.956959 4.302715 0.000000 40 H 4.746936 4.297682 4.956361 2.472531 0.000000 41 H 8.220939 8.792520 10.068853 7.338582 5.459804 42 H 11.094687 12.212315 13.880677 11.576553 9.511247 43 H 9.717301 11.122320 13.085471 11.532099 9.240385 44 H 5.987332 7.000784 8.946510 8.243053 6.075992 45 H 4.834394 5.445728 7.240951 6.599183 4.560171 46 H 5.817984 6.900202 8.476803 6.381415 4.041155 47 H 5.393488 7.007563 8.908245 7.555119 5.156924 48 H 6.714561 8.126172 9.937412 8.086661 5.700740 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472655 5.980945 4.535903 0.000000 45 H 4.538769 7.176188 6.086164 1.772237 0.000000 46 H 3.518018 6.437420 6.084123 4.762106 4.409452 47 H 4.912120 6.911108 6.007963 4.909489 4.851869 48 H 3.563587 5.173875 4.576159 4.425160 4.755289 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320479 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161312364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4736766662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000006 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1619 1401. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2932 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000001649 0.000001038 2 9 0.000000354 0.000001774 0.000001199 3 9 -0.000001345 -0.000000246 -0.000000537 4 8 -0.000000416 -0.000000222 -0.000000362 5 7 0.000001223 -0.000000281 0.000000136 6 7 0.000001510 -0.000001086 -0.000000082 7 7 0.000001834 -0.000001195 -0.000000139 8 7 -0.000000284 0.000000368 0.000000118 9 7 -0.000000148 -0.000003023 -0.000001914 10 6 0.000001891 -0.000001539 -0.000000403 11 6 0.000001748 -0.000000484 0.000000105 12 6 0.000000980 0.000000274 0.000000456 13 6 -0.000000107 0.000000397 0.000000292 14 6 -0.000000506 0.000001156 0.000000518 15 6 -0.000001465 0.000001248 0.000000334 16 6 -0.000000222 0.000000975 0.000000468 17 6 0.000000200 0.000000977 0.000000607 18 6 -0.000000043 0.000000252 0.000000236 19 6 -0.000000041 -0.000002586 -0.000001446 20 6 -0.000000085 -0.000000426 -0.000000302 21 6 0.000000394 -0.000000550 -0.000000304 22 6 0.000000306 -0.000001171 -0.000000587 23 6 -0.000000169 -0.000001753 -0.000001157 24 6 -0.000000552 -0.000001697 -0.000001283 25 6 -0.000000646 -0.000000953 -0.000000722 26 6 -0.000000298 0.000000596 0.000000313 27 6 -0.000000748 0.000000114 -0.000000147 28 6 -0.000000907 0.000000285 -0.000000157 29 6 -0.000000660 0.000000874 0.000000412 30 6 -0.000000217 0.000001426 0.000000754 31 6 -0.000000005 0.000001298 0.000000776 32 1 0.000002023 -0.000002184 -0.000000682 33 1 0.000001581 0.000000036 0.000000541 34 1 -0.000000375 -0.000000305 -0.000000267 35 1 -0.000000187 0.000001696 0.000000941 36 1 0.000000322 0.000001150 0.000000780 37 1 0.000000773 -0.000000103 0.000000174 38 1 0.000000736 -0.000001296 -0.000000570 39 1 -0.000000939 -0.000002139 -0.000001557 40 1 -0.000000909 -0.000000937 -0.000000832 41 1 -0.000000925 -0.000000425 -0.000000515 42 1 -0.000000798 0.000001001 0.000000360 43 1 -0.000000001 0.000001927 0.000001177 44 1 0.000001235 0.000000872 0.000000857 45 1 0.000001096 0.000000167 0.000000468 46 1 -0.000001801 0.000000791 -0.000000066 47 1 -0.000001789 0.000001793 0.000000558 48 1 -0.000001674 0.000001508 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000161 RMS 0.000000040 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= 1.43D-10 DEPred=-2.15D-12 R=-6.65D+01 Trust test=-6.65D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00016 0.00287 0.00430 0.00577 0.00849 Eigenvalues --- 0.00994 0.01240 0.01284 0.01660 0.01779 Eigenvalues --- 0.01870 0.01926 0.02034 0.02100 0.02137 Eigenvalues --- 0.02160 0.02172 0.02178 0.02202 0.02214 Eigenvalues --- 0.02218 0.02236 0.02242 0.02249 0.02259 Eigenvalues --- 0.02269 0.02284 0.02336 0.02432 0.02550 Eigenvalues --- 0.02749 0.03039 0.03100 0.04247 0.04543 Eigenvalues --- 0.04931 0.05337 0.05469 0.05624 0.05642 Eigenvalues --- 0.05929 0.06414 0.06613 0.07005 0.07905 Eigenvalues --- 0.08296 0.08600 0.09170 0.09821 0.12266 Eigenvalues --- 0.14507 0.15336 0.15773 0.15963 0.15987 Eigenvalues --- 0.15995 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16034 0.16075 0.16323 0.17229 0.18675 Eigenvalues --- 0.19466 0.20795 0.21141 0.21917 0.22141 Eigenvalues --- 0.22660 0.23068 0.23270 0.23623 0.24028 Eigenvalues --- 0.24150 0.24673 0.24970 0.24995 0.25072 Eigenvalues --- 0.25854 0.25947 0.26275 0.27057 0.28159 Eigenvalues --- 0.29102 0.29615 0.30082 0.31475 0.31865 Eigenvalues --- 0.32137 0.33496 0.34050 0.34590 0.34607 Eigenvalues --- 0.34675 0.34722 0.35034 0.35185 0.35416 Eigenvalues --- 0.35462 0.35506 0.35572 0.35574 0.35615 Eigenvalues --- 0.35867 0.35932 0.36111 0.36214 0.37048 Eigenvalues --- 0.39796 0.40555 0.41254 0.42450 0.42704 Eigenvalues --- 0.43181 0.45010 0.45870 0.46730 0.46965 Eigenvalues --- 0.47060 0.47185 0.47634 0.47877 0.48239 Eigenvalues --- 0.48725 0.48980 0.50401 0.51163 0.53156 Eigenvalues --- 0.53675 0.54334 0.56613 0.57573 0.59777 Eigenvalues --- 0.64116 0.67716 1.28515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.19819835D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.38487 0.23622 0.03424 0.04615 0.29853 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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-3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 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=-1.108775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.926551 6.675247 2 9 0 -2.011085 10.810908 2.836063 3 9 0 2.407501 9.475482 -0.003925 4 8 0 1.073056 8.394024 4.466423 5 7 0 1.118120 11.166427 5.086355 6 7 0 2.147301 10.903169 5.923084 7 7 0 2.707385 12.541341 4.468117 8 7 0 -0.510645 7.358247 6.485544 9 7 0 3.788858 4.284086 11.981131 10 6 0 3.071325 11.752182 5.513525 11 6 0 1.472466 12.138316 4.227562 12 6 0 -0.105273 10.395401 5.143723 13 6 0 -0.064980 9.168791 4.191144 14 6 0 -1.364828 8.317867 4.370488 15 6 0 -1.371786 7.102343 3.432284 16 6 0 -1.498395 7.858196 5.798843 17 6 0 -2.208894 7.235816 8.039386 18 6 0 -0.890381 7.007816 7.764739 19 6 0 2.997767 4.746604 11.270286 20 6 0 0.110309 6.430651 8.681419 21 6 0 -0.108020 6.400599 10.064113 22 6 0 0.833012 5.846151 10.916715 23 6 0 2.017872 5.318562 10.390771 24 6 0 2.251867 5.351240 9.011830 25 6 0 1.301460 5.904502 8.168010 26 6 0 0.059993 9.653245 2.749257 27 6 0 1.185434 9.328300 1.994142 28 6 0 1.309454 9.803720 0.698836 29 6 0 0.347719 10.603858 0.104633 30 6 0 -0.780728 10.934332 0.846652 31 6 0 -0.903033 10.458093 2.140650 32 1 0 4.039982 11.808519 5.989557 33 1 0 0.808467 12.516399 3.463609 34 1 0 0.910463 7.951920 5.318865 35 1 0 -2.220215 8.954508 4.134089 36 1 0 -2.757282 7.022106 8.944635 37 1 0 -1.011286 6.828134 10.485230 38 1 0 0.658490 5.828300 11.986302 39 1 0 3.170988 4.942977 8.607410 40 1 0 1.476635 5.926352 7.098917 41 1 0 1.959997 8.709516 2.426678 42 1 0 0.479582 10.958434 -0.910319 43 1 0 -1.565106 11.557135 0.433572 44 1 0 -0.945443 11.045532 4.897728 45 1 0 -0.212810 10.060185 6.175682 46 1 0 -0.491222 6.482453 3.613341 47 1 0 -2.267182 6.499178 3.598977 48 1 0 -1.363637 7.424537 2.388636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901254 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243977 4.788978 0.000000 5 N 5.469887 3.870676 5.516588 2.841226 0.000000 6 N 5.987063 5.179806 6.102084 3.093812 1.352270 7 N 7.658846 5.284124 5.430339 4.457721 2.190518 8 N 2.553277 5.243177 7.423710 2.767272 4.371824 9 N 9.349256 12.644012 13.133937 8.985433 10.101357 10 C 7.263376 5.821142 6.005521 4.045581 2.083409 11 C 6.608118 3.979122 5.086301 3.773103 1.344490 12 C 4.096051 3.021600 5.801600 2.419236 1.447226 13 C 4.035478 2.884462 4.879121 1.403984 2.488308 14 C 2.848647 2.997894 5.891182 2.440959 3.846010 15 C 3.717966 3.810202 5.632259 2.952141 5.045033 16 C 1.733639 4.214193 7.179398 2.945304 4.277637 17 C 1.718208 6.316248 9.540548 4.987856 5.936255 18 C 2.539790 6.325452 8.793040 4.081121 5.338714 19 C 8.192151 11.532585 12.240038 7.956176 9.109786 20 C 3.986313 7.606258 9.485952 4.748463 6.030568 21 C 4.704672 8.678548 10.823500 6.058285 6.999616 22 C 6.078954 9.901245 11.615138 6.939419 7.898084 23 C 6.761057 10.172118 11.201852 6.741590 7.946314 24 C 6.292585 9.280131 9.915514 5.595431 7.107118 25 C 4.975566 7.967147 8.986420 4.466724 6.100661 26 C 5.264351 2.374255 3.622486 2.358091 2.978486 27 C 6.429144 3.622802 2.346781 2.645312 3.597919 28 C 7.599290 4.075310 1.344366 4.029620 4.598249 29 C 7.842123 3.614904 2.351110 4.943146 5.072233 30 C 6.921834 2.342385 3.607843 4.795042 4.651298 31 C 5.598009 1.354938 4.065017 3.684363 3.641973 32 H 8.062104 6.896026 6.635501 4.772983 3.124954 33 H 6.769763 3.354458 4.881381 4.250838 2.133451 34 H 4.132139 4.782632 5.735369 0.973935 3.229588 35 H 2.847949 2.274825 6.229794 3.357116 4.116294 36 H 2.454289 7.226790 10.619358 6.050457 6.861520 37 H 4.432632 8.681696 11.345436 6.559156 7.245896 38 H 6.777955 10.755460 12.654111 7.956343 8.735911 39 H 7.115138 9.725994 9.761230 5.784359 7.439316 40 H 4.914738 7.361726 7.994573 3.630744 5.624707 41 H 6.572055 4.511423 2.587431 2.246499 3.717398 42 H 8.876339 4.501173 2.595683 5.986465 6.034160 43 H 7.360535 2.554938 4.506250 5.764465 5.385233 44 H 4.132627 2.332618 6.142760 3.360188 2.075690 45 H 3.539686 3.866580 6.737615 2.711294 2.044940 46 H 4.209245 4.652921 5.517738 2.613201 5.167143 47 H 3.468012 4.386188 6.609989 3.937016 5.954475 48 H 4.613099 3.476620 4.914489 3.345830 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466263 6.425745 0.000000 9 N 9.121781 11.215936 7.624806 0.000000 10 C 1.319993 1.359449 5.751695 9.905415 0.000000 11 C 2.203585 1.321106 5.646261 11.277075 2.087858 12 C 2.437072 3.601742 3.345013 9.963060 3.473958 13 C 3.301798 4.374565 2.956512 9.969770 4.273056 14 C 4.629189 5.867724 2.474663 10.037617 5.725426 15 C 5.747550 6.877157 3.182679 10.375818 6.759719 16 C 4.751673 6.433604 1.302750 8.885381 6.010564 17 C 6.074919 8.066744 2.305095 7.760354 7.393122 18 C 5.271904 7.377773 1.379617 6.862357 6.578152 19 C 8.198728 10.349481 6.482545 1.159762 9.067736 20 C 5.635704 7.863667 2.463308 5.387723 6.864537 21 C 6.519795 8.772137 3.726306 4.831174 7.710741 22 C 7.227526 9.482787 4.871050 3.508568 8.311781 23 C 7.152957 9.365991 5.079814 2.595338 8.141790 24 C 6.354147 8.517651 4.247549 3.509688 7.340416 25 C 5.544529 7.727448 2.868412 4.832473 6.661386 26 C 3.999043 4.278348 4.421819 11.311932 4.595088 27 C 4.340736 4.331341 5.189459 11.487466 4.670958 28 C 5.404030 4.863770 6.540572 12.802499 5.484699 29 C 6.097742 5.325585 7.210187 13.886402 6.163829 30 C 5.860417 5.278676 6.682696 13.750764 6.106300 31 C 4.879492 4.774112 5.351739 12.528658 5.370891 32 H 2.099124 2.151191 6.384288 9.621805 1.080776 33 H 3.231719 2.148383 6.121983 12.214823 3.147493 34 H 3.256489 5.001549 1.932132 8.131663 4.375981 35 H 5.106171 6.103949 3.316628 10.931509 6.142493 36 H 6.946031 8.964583 3.347760 7.718096 8.253411 37 H 6.884457 9.092573 4.065606 5.634827 8.101346 38 H 8.045711 10.285232 5.828032 3.490533 9.100055 39 H 6.616451 8.665092 4.887767 3.492548 7.479795 40 H 5.157624 7.224537 2.525041 5.646187 6.244742 41 H 4.131834 4.405558 4.940080 10.687223 4.474538 42 H 7.034184 6.032932 8.284967 14.889181 6.972298 43 H 6.659157 5.958220 7.441028 14.659750 6.880440 44 H 3.261393 3.970537 4.038103 10.876826 4.124680 45 H 2.518839 4.195170 2.735908 9.114818 3.753245 46 H 5.642645 6.904481 3.002822 9.652555 6.638711 47 H 6.654643 7.874609 3.486501 10.575574 7.730408 48 H 6.076174 6.861424 4.185289 11.332546 6.939909 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344120 1.553577 0.000000 14 C 4.760934 2.549611 1.563918 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441908 2.967723 2.521316 1.506431 2.487558 17 C 7.219205 4.774208 4.810585 3.917154 4.684437 18 C 6.664585 4.354521 4.256958 3.669097 4.360144 19 C 10.322979 8.892274 8.891030 8.910295 9.277757 20 C 7.366800 5.317989 5.262197 4.931707 5.495561 21 C 8.335746 6.337877 6.492805 6.137821 6.787540 22 C 9.205705 7.409689 7.555107 7.334369 7.902902 23 C 9.208237 7.603522 7.589329 7.528764 7.943060 24 C 8.340328 6.779521 6.571187 6.589644 6.879575 25 C 7.376774 5.594048 5.323364 5.230162 5.568498 26 C 3.218080 2.512285 1.526221 2.538058 3.003934 27 C 3.600936 3.567140 2.532942 3.629302 3.682732 28 C 4.234243 4.701974 3.806365 4.779181 4.685961 29 C 4.540722 5.063702 4.350782 5.133818 5.127433 30 C 4.237572 4.383093 3.849033 4.427695 4.660363 31 C 3.580691 3.107861 2.563036 3.125060 3.626170 32 H 3.131378 4.460435 5.201266 6.634607 7.614130 33 H 1.080494 2.855930 3.535349 4.813867 5.836651 34 H 4.362648 2.651979 1.924584 2.492044 3.080525 35 H 4.876603 2.751093 2.166613 1.092193 2.154734 36 H 8.143533 5.732294 5.869619 4.953861 5.684368 37 H 8.574698 6.486751 6.781570 6.303520 7.067474 38 H 10.033788 8.262121 8.511568 8.263921 8.883492 39 H 8.593075 7.242923 6.916098 7.065056 7.216758 40 H 6.843478 5.128120 4.620080 4.608425 4.789641 41 H 3.903529 3.806557 2.724849 3.871207 3.833409 42 H 5.364304 6.108231 5.433626 6.185577 6.095507 43 H 4.894790 5.066188 4.698287 5.102183 5.373529 44 H 2.736710 1.090445 2.190121 2.809631 4.228243 45 H 3.309675 1.090355 2.180557 2.760715 4.197415 46 H 6.018481 4.219263 2.780639 2.169148 1.091988 47 H 6.795584 4.715999 3.511010 2.171889 1.092396 48 H 5.800417 4.242642 2.824529 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717018 3.034926 2.503582 3.719740 1.400148 22 C 5.972973 4.411732 3.775513 2.453605 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538283 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749484 10.262240 6.751162 27 C 4.882612 7.241888 6.556939 10.503492 7.366949 28 C 6.138335 8.535607 7.910964 11.839779 8.748553 29 C 6.585652 8.991122 8.552288 12.884175 9.541136 30 C 5.873828 8.213045 7.955469 12.697131 9.080785 31 C 4.527283 6.847148 6.598102 11.453716 7.747826 32 H 6.805516 8.009986 7.106793 8.879356 7.184005 33 H 5.698577 7.610964 7.192378 11.229735 8.046695 34 H 2.458000 4.200527 3.180672 7.074623 3.776410 35 H 2.119984 4.266776 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822917 2.753656 2.729097 4.584930 2.160949 38 H 6.859832 5.077513 4.648855 2.674876 3.403760 39 H 6.179781 5.875618 4.633397 2.675720 3.403881 40 H 3.777965 4.022723 2.686196 4.594123 2.150692 41 H 4.904765 7.145203 6.286122 9.746334 6.909150 42 H 7.650929 10.058976 9.630203 13.903065 10.613134 43 H 6.517110 8.771355 8.654338 13.588138 9.854685 44 H 3.358106 5.097084 4.952367 9.789530 6.060368 45 H 2.577497 3.928716 3.507302 8.030999 4.422289 46 H 2.771910 4.807060 4.203503 8.591567 5.103914 47 H 2.697661 4.501474 4.416771 9.467850 5.611450 48 H 3.440310 5.716735 5.412958 10.250702 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007188 9.044274 9.000861 7.907678 6.705012 27 C 8.681526 9.584460 9.342073 8.136475 7.060630 28 C 10.064734 10.967880 10.702901 9.477267 8.425706 29 C 10.819719 11.822537 11.684536 10.514462 9.381450 30 C 10.294118 11.397364 11.421875 10.345901 9.123430 31 C 8.937369 10.064948 10.149431 9.123949 7.869183 32 H 7.940626 8.373254 8.098096 7.350370 6.863132 33 H 9.044867 10.002080 10.062658 9.176364 8.129674 34 H 5.095221 5.981319 5.821095 4.711782 3.530215 35 H 6.793307 8.061520 8.386153 7.534947 6.162569 36 H 2.942463 4.261711 5.272140 5.280898 4.280837 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030486 8.656136 7.397799 6.423757 42 H 11.897785 12.889495 12.723565 11.533891 10.422752 43 H 11.020902 12.176312 12.284271 11.254728 9.999549 44 H 6.997729 8.150133 8.470710 7.718392 6.494113 45 H 5.340735 6.428781 6.725021 6.024328 4.850988 46 H 6.462662 7.449681 7.320092 6.160184 4.928767 47 H 6.816867 7.974142 8.116896 7.144126 5.827942 48 H 7.844614 8.946771 8.938898 7.825416 6.543272 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566422 5.501206 6.282255 7.050981 7.103022 33 H 3.044366 3.530639 3.905584 3.892662 3.446294 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757778 4.039498 4.998068 5.054814 4.098666 36 H 7.296755 8.317024 9.605671 10.030733 9.208127 37 H 8.305069 9.120032 10.488730 11.129230 10.479322 38 H 10.015559 10.600516 11.984766 12.809239 12.338344 39 H 8.135286 8.179780 9.467717 10.597813 10.570797 40 H 5.900521 6.141399 7.484849 8.489612 8.322642 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750508 3.990030 4.925176 4.984085 4.055948 45 H 3.461273 4.469455 5.690247 6.121063 5.430030 46 H 3.332327 3.678564 4.771540 5.477301 5.249534 47 H 4.010724 4.743416 5.667729 5.991373 5.427286 48 H 2.669065 3.205886 3.957443 4.272410 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408676 0.000000 33 H 2.985980 4.162234 0.000000 34 H 4.435169 5.011694 4.928169 0.000000 35 H 2.823036 7.125883 4.723296 3.494285 0.000000 36 H 7.844645 8.822984 8.540695 5.240526 5.211907 37 H 9.100568 8.398251 9.217973 5.625596 6.805878 38 H 10.991370 9.119127 10.834642 7.001998 8.928459 39 H 9.425133 7.398917 9.454994 4.997823 8.072674 40 H 7.126283 6.511630 7.555835 2.755370 5.623757 41 H 3.366938 5.159870 4.110183 3.168630 4.522106 42 H 3.386794 7.810722 4.654746 6.930189 6.062233 43 H 2.135497 7.896149 3.966756 6.556836 4.571286 44 H 2.819284 5.160300 2.701175 3.632104 2.565262 45 H 4.112934 4.601908 3.798860 2.537846 3.069251 46 H 4.259591 7.385472 6.174149 2.651955 3.061315 47 H 4.434031 8.583956 6.759060 3.894343 2.513403 48 H 3.078330 7.834860 5.639207 3.746453 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291334 4.956958 4.302715 0.000000 40 H 4.746936 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792518 10.068850 7.338580 5.459804 42 H 11.094687 12.212313 13.880674 11.576552 9.511247 43 H 9.717302 11.122319 13.085469 11.532098 9.240385 44 H 5.987334 7.000782 8.946508 8.243053 6.075994 45 H 4.834393 5.445725 7.240948 6.599183 4.560172 46 H 5.817984 6.900204 8.476806 6.381418 4.041157 47 H 5.393487 7.007565 8.908247 7.555121 5.156925 48 H 6.714560 8.126173 9.937413 8.086663 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472655 5.980944 4.535902 0.000000 45 H 4.538770 7.176188 6.086164 1.772237 0.000000 46 H 3.518018 6.437419 6.084123 4.762106 4.409453 47 H 4.912120 6.911109 6.007964 4.909489 4.851869 48 H 3.563588 5.173875 4.576158 4.425159 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320478 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5163079917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4738534187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000005 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2220 1098. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2908 1511. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 1 cycles NFock= 1 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 0.000000100 0.000001706 0.000001019 2 9 0.000000421 0.000001782 0.000001224 3 9 -0.000001363 -0.000000229 -0.000000546 4 8 -0.000000402 -0.000000249 -0.000000231 5 7 0.000001447 -0.000000479 0.000000085 6 7 0.000001612 -0.000001089 -0.000000108 7 7 0.000001789 -0.000001184 -0.000000172 8 7 -0.000000321 0.000000224 0.000000142 9 7 -0.000000335 -0.000003258 -0.000001945 10 6 0.000001758 -0.000001438 -0.000000400 11 6 0.000001673 -0.000000363 0.000000232 12 6 0.000000886 0.000000252 0.000000500 13 6 -0.000000028 0.000000420 0.000000266 14 6 -0.000000470 0.000001145 0.000000543 15 6 -0.000001490 0.000001323 0.000000345 16 6 -0.000000329 0.000001015 0.000000508 17 6 0.000000168 0.000001015 0.000000665 18 6 -0.000000069 0.000000316 0.000000154 19 6 0.000000060 -0.000002420 -0.000001455 20 6 -0.000000056 -0.000000375 -0.000000265 21 6 0.000000363 -0.000000547 -0.000000199 22 6 0.000000237 -0.000001274 -0.000000633 23 6 -0.000000143 -0.000001783 -0.000001159 24 6 -0.000000555 -0.000001618 -0.000001251 25 6 -0.000000482 -0.000000937 -0.000000789 26 6 -0.000000277 0.000000627 0.000000288 27 6 -0.000000673 0.000000125 -0.000000164 28 6 -0.000000881 0.000000246 -0.000000124 29 6 -0.000000693 0.000000873 0.000000313 30 6 -0.000000220 0.000001391 0.000000802 31 6 -0.000000100 0.000001271 0.000000707 32 1 0.000002023 -0.000002157 -0.000000709 33 1 0.000001570 0.000000042 0.000000511 34 1 -0.000000390 -0.000000272 -0.000000331 35 1 -0.000000233 0.000001666 0.000000932 36 1 0.000000368 0.000001158 0.000000799 37 1 0.000000758 -0.000000123 0.000000167 38 1 0.000000689 -0.000001358 -0.000000554 39 1 -0.000000910 -0.000002119 -0.000001578 40 1 -0.000000875 -0.000000873 -0.000000817 41 1 -0.000000930 -0.000000375 -0.000000518 42 1 -0.000000821 0.000000988 0.000000366 43 1 -0.000000019 0.000001916 0.000001169 44 1 0.000001206 0.000000806 0.000000879 45 1 0.000001140 0.000000192 0.000000456 46 1 -0.000001766 0.000000789 -0.000000045 47 1 -0.000001772 0.000001776 0.000000541 48 1 -0.000001661 0.000001459 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000806 RMS 0.000000159 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.32D-11 DEPred=-1.11D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 8.30D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00073 0.00224 0.00325 0.00788 Eigenvalues --- 0.00864 0.00937 0.01213 0.01363 0.01585 Eigenvalues --- 0.01734 0.01853 0.02025 0.02076 0.02112 Eigenvalues --- 0.02152 0.02159 0.02169 0.02187 0.02208 Eigenvalues --- 0.02215 0.02226 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02287 0.02300 0.02381 0.02458 Eigenvalues --- 0.02621 0.02997 0.03475 0.04238 0.04522 Eigenvalues --- 0.04835 0.05258 0.05395 0.05660 0.05783 Eigenvalues --- 0.05870 0.06362 0.06939 0.07065 0.07516 Eigenvalues --- 0.08189 0.08511 0.08975 0.10480 0.11882 Eigenvalues --- 0.12737 0.14415 0.15347 0.15854 0.15964 Eigenvalues --- 0.15998 0.16001 0.16003 0.16003 0.16013 Eigenvalues --- 0.16017 0.16056 0.16376 0.17213 0.18646 Eigenvalues --- 0.19061 0.20335 0.20858 0.21809 0.21977 Eigenvalues --- 0.22704 0.22968 0.23350 0.23694 0.23892 Eigenvalues --- 0.24148 0.24639 0.24875 0.24951 0.25021 Eigenvalues --- 0.25555 0.25846 0.26510 0.26942 0.27357 Eigenvalues --- 0.28070 0.29387 0.30040 0.30763 0.30838 Eigenvalues --- 0.32447 0.33680 0.34070 0.34593 0.34633 Eigenvalues --- 0.34675 0.34724 0.35053 0.35384 0.35483 Eigenvalues --- 0.35513 0.35522 0.35569 0.35598 0.35642 Eigenvalues --- 0.35949 0.36081 0.36133 0.36399 0.37936 Eigenvalues --- 0.38057 0.40683 0.41942 0.42529 0.42988 Eigenvalues --- 0.44409 0.44823 0.45901 0.46164 0.46755 Eigenvalues --- 0.46954 0.47243 0.47701 0.47803 0.48161 Eigenvalues --- 0.48361 0.49582 0.49757 0.50841 0.52998 Eigenvalues --- 0.53693 0.53903 0.56130 0.59447 0.62591 Eigenvalues --- 0.67660 1.00974 1.28261 Eigenvalue 1 is 5.49D-07 Eigenvector: D16 D14 D15 D13 D76 1 0.26845 0.26002 0.24554 0.24251 0.21707 D10 D74 D60 D24 D62 1 -0.19199 0.18764 -0.17616 0.16728 -0.15739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.28736620D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.01245 0.12661 0.37345 0.42286 0.08954 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.589766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.926553 6.675249 2 9 0 -2.011087 10.810906 2.836057 3 9 0 2.407508 9.475478 -0.003919 4 8 0 1.073057 8.394025 4.466426 5 7 0 1.118118 11.166432 5.086354 6 7 0 2.147302 10.903175 5.923083 7 7 0 2.707379 12.541347 4.468112 8 7 0 -0.510645 7.358249 6.485546 9 7 0 3.788861 4.284081 11.981125 10 6 0 3.071323 11.752190 5.513521 11 6 0 1.472461 12.138319 4.227560 12 6 0 -0.105273 10.395403 5.143724 13 6 0 -0.064980 9.168792 4.191146 14 6 0 -1.364828 8.317868 4.370491 15 6 0 -1.371790 7.102345 3.432286 16 6 0 -1.498395 7.858199 5.798846 17 6 0 -2.208894 7.235817 8.039388 18 6 0 -0.890381 7.007818 7.764742 19 6 0 2.997769 4.746599 11.270281 20 6 0 0.110308 6.430650 8.681419 21 6 0 -0.108019 6.400596 10.064113 22 6 0 0.833013 5.846147 10.916714 23 6 0 2.017872 5.318558 10.390768 24 6 0 2.251865 5.351237 9.011826 25 6 0 1.301458 5.904502 8.168008 26 6 0 0.059995 9.653246 2.749259 27 6 0 1.185438 9.328300 1.994146 28 6 0 1.309460 9.803717 0.698840 29 6 0 0.347725 10.603853 0.104634 30 6 0 -0.780725 10.934326 0.846649 31 6 0 -0.903031 10.458090 2.140648 32 1 0 4.039980 11.808530 5.989552 33 1 0 0.808460 12.516400 3.463609 34 1 0 0.910464 7.951920 5.318868 35 1 0 -2.220214 8.954512 4.134092 36 1 0 -2.757284 7.022106 8.944635 37 1 0 -1.011284 6.828132 10.485232 38 1 0 0.658493 5.828295 11.986301 39 1 0 3.170985 4.942973 8.607405 40 1 0 1.476631 5.926351 7.098916 41 1 0 1.959999 8.709517 2.426685 42 1 0 0.479589 10.958426 -0.910319 43 1 0 -1.565103 11.557126 0.433566 44 1 0 -0.945444 11.045533 4.897728 45 1 0 -0.212811 10.060190 6.175684 46 1 0 -0.491226 6.482454 3.613341 47 1 0 -2.267186 6.499181 3.598982 48 1 0 -1.363643 7.424542 2.388639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901257 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243979 4.788975 0.000000 5 N 5.469888 3.870680 5.516586 2.841228 0.000000 6 N 5.987066 5.179811 6.102079 3.093814 1.352271 7 N 7.658846 5.284123 5.430335 4.457723 2.190518 8 N 2.553277 5.243180 7.423707 2.767271 4.371825 9 N 9.349255 12.644014 13.133925 8.985428 10.101360 10 C 7.263379 5.821145 6.005515 4.045584 2.083410 11 C 6.608118 3.979122 5.086299 3.773104 1.344490 12 C 4.096051 3.021605 5.801599 2.419236 1.447226 13 C 4.035477 2.884465 4.879121 1.403984 2.488309 14 C 2.848647 2.997895 5.891183 2.440960 3.846010 15 C 3.717965 3.810199 5.632260 2.952145 5.045035 16 C 1.733639 4.214196 7.179397 2.945304 4.277638 17 C 1.718208 6.316252 9.540547 4.987856 5.936257 18 C 2.539790 6.325456 8.793037 4.081121 5.338717 19 C 8.192150 11.532588 12.240028 7.956172 9.109790 20 C 3.986312 7.606262 9.485947 4.748463 6.030572 21 C 4.704672 8.678554 10.823495 6.058284 6.999620 22 C 6.078954 9.901250 11.615132 6.939418 7.898089 23 C 6.761055 10.172121 11.201844 6.741587 7.946319 24 C 6.292583 9.280133 9.915505 5.595428 7.107123 25 C 4.975564 7.967149 8.986413 4.466722 6.100665 26 C 5.264352 2.374256 3.622486 2.358091 2.978484 27 C 6.429144 3.622803 2.346781 2.645310 3.597917 28 C 7.599290 4.075310 1.344366 4.029618 4.598248 29 C 7.842124 3.614904 2.351110 4.943144 5.072232 30 C 6.921836 2.342385 3.607843 4.795042 4.651299 31 C 5.598011 1.354939 4.065017 3.684364 3.641974 32 H 8.062107 6.896028 6.635495 4.772985 3.124954 33 H 6.769759 3.354456 4.881384 4.250839 2.133450 34 H 4.132139 4.782636 5.735366 0.973936 3.229593 35 H 2.847949 2.274825 6.229795 3.357115 4.116291 36 H 2.454287 7.226794 10.619357 6.050458 6.861524 37 H 4.432633 8.681704 11.345434 6.559156 7.245901 38 H 6.777955 10.755465 12.654105 7.956341 8.735916 39 H 7.115136 9.725994 9.761219 5.784356 7.439321 40 H 4.914735 7.361726 7.994566 3.630742 5.624711 41 H 6.572054 4.511424 2.587431 2.246496 3.717396 42 H 8.876341 4.501173 2.595682 5.986463 6.034159 43 H 7.360538 2.554938 4.506250 5.764465 5.385235 44 H 4.132627 2.332624 6.142759 3.360188 2.075689 45 H 3.539686 3.866585 6.737614 2.711296 2.044941 46 H 4.209245 4.652917 5.517737 2.613205 5.167146 47 H 3.468009 4.386184 6.609992 3.937019 5.954476 48 H 4.613096 3.476611 4.914494 3.345834 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466267 6.425747 0.000000 9 N 9.121787 11.215944 7.624804 0.000000 10 C 1.319994 1.359450 5.751699 9.905423 0.000000 11 C 2.203585 1.321106 5.646262 11.277080 2.087858 12 C 2.437073 3.601741 3.345013 9.963061 3.473958 13 C 3.301799 4.374564 2.956510 9.969767 4.273057 14 C 4.629191 5.867723 2.474663 10.037614 5.725428 15 C 5.747554 6.877158 3.182680 10.375816 6.759723 16 C 4.751675 6.433605 1.302750 8.885379 6.010566 17 C 6.074924 8.066747 2.305096 7.760354 7.393127 18 C 5.271910 7.377777 1.379617 6.862356 6.578158 19 C 8.198735 10.349489 6.482543 1.159762 9.067745 20 C 5.635712 7.863673 2.463307 5.387724 6.864545 21 C 6.519803 8.772145 3.726305 4.831174 7.710750 22 C 7.227533 9.482796 4.871049 3.508569 8.311791 23 C 7.152965 9.366000 5.079812 2.595338 8.141801 24 C 6.354155 8.517659 4.247546 3.509688 7.340426 25 C 5.544536 7.727455 2.868410 4.832473 6.661395 26 C 3.999041 4.278345 4.421818 11.311928 4.595086 27 C 4.340732 4.331338 5.189458 11.487458 4.670953 28 C 5.404026 4.863765 6.540571 12.802490 5.484694 29 C 6.097739 5.325580 7.210186 13.886395 6.163824 30 C 5.860418 5.278673 6.682697 13.750761 6.106298 31 C 4.879492 4.774109 5.351740 12.528656 5.370890 32 H 2.099123 2.151192 6.384293 9.621815 1.080776 33 H 3.231719 2.148382 6.121982 12.214825 3.147493 34 H 3.256494 5.001553 1.932131 8.131659 4.375987 35 H 5.106170 6.103944 3.316627 10.931506 6.142491 36 H 6.946038 8.964588 3.347761 7.718100 8.253418 37 H 6.884465 9.092581 4.065606 5.634828 8.101355 38 H 8.045718 10.285240 5.828031 3.490534 9.100064 39 H 6.616459 8.665101 4.887764 3.492548 7.479806 40 H 5.157631 7.224544 2.525038 5.646187 6.244751 41 H 4.131830 4.405557 4.940076 10.687213 4.474535 42 H 7.034181 6.032928 8.284966 14.889173 6.972293 43 H 6.659159 5.958218 7.441029 14.659749 6.880439 44 H 3.261394 3.970535 4.038103 10.876828 4.124680 45 H 2.518842 4.195171 2.735909 9.114820 3.753247 46 H 5.642651 6.904484 3.002825 9.652554 6.638717 47 H 6.654646 7.874609 3.486501 10.575571 7.730411 48 H 6.076176 6.861424 4.185290 11.332545 6.939911 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344120 1.553577 0.000000 14 C 4.760933 2.549611 1.563918 0.000000 15 C 5.838087 3.921392 2.560044 1.535504 0.000000 16 C 5.441907 2.967723 2.521315 1.506431 2.487558 17 C 7.219206 4.774210 4.810585 3.917154 4.684437 18 C 6.664587 4.354522 4.256957 3.669097 4.360144 19 C 10.322984 8.892275 8.891027 8.910293 9.277755 20 C 7.366805 5.317991 5.262195 4.931706 5.495560 21 C 8.335751 6.337880 6.492804 6.137820 6.787540 22 C 9.205710 7.409691 7.555106 7.334368 7.902901 23 C 9.208243 7.603523 7.589327 7.528762 7.943057 24 C 8.340333 6.779522 6.571184 6.589641 6.879572 25 C 7.376778 5.594049 5.323361 5.230159 5.568495 26 C 3.218078 2.512284 1.526222 2.538059 3.003936 27 C 3.600933 3.567139 2.532942 3.629303 3.682735 28 C 4.234241 4.701973 3.806365 4.779182 4.685962 29 C 4.540720 5.063703 4.350782 5.133818 5.127432 30 C 4.237571 4.383096 3.849034 4.427696 4.660361 31 C 3.580689 3.107863 2.563038 3.125061 3.626168 32 H 3.131379 4.460435 5.201267 6.634609 7.614134 33 H 1.080493 2.855928 3.535348 4.813864 5.836649 34 H 4.362652 2.651981 1.924584 2.492045 3.080527 35 H 4.876599 2.751091 2.166611 1.092192 2.154733 36 H 8.143537 5.732297 5.869619 4.953861 5.684367 37 H 8.574704 6.486755 6.781571 6.303521 7.067475 38 H 10.033794 8.262123 8.511567 8.263920 8.883491 39 H 8.593081 7.242924 6.916094 7.065052 7.216754 40 H 6.843482 5.128120 4.620077 4.608421 4.789638 41 H 3.903528 3.806555 2.724848 3.871207 3.833413 42 H 5.364302 6.108232 5.433626 6.185577 6.095505 43 H 4.894790 5.066191 4.698289 5.102184 5.373525 44 H 2.736708 1.090445 2.190121 2.809630 4.228241 45 H 3.309676 1.090355 2.180558 2.760715 4.197417 46 H 6.018483 4.219265 2.780639 2.169147 1.091988 47 H 6.795583 4.715998 3.511010 2.171888 1.092396 48 H 5.800415 4.242641 2.824530 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735253 6.613940 5.702598 0.000000 20 C 3.596533 2.537557 1.474720 4.227962 0.000000 21 C 4.717018 3.034927 2.503581 3.719740 1.400147 22 C 5.972972 4.411733 3.775512 2.453606 2.420845 23 C 6.316617 5.202924 4.267030 1.435576 2.792386 24 C 5.538280 4.939195 3.764730 2.454094 2.420861 25 C 4.155603 3.756530 2.486782 3.720525 1.399736 26 C 3.866620 6.243179 5.749484 10.262237 6.751161 27 C 4.882611 7.241887 6.556938 10.503485 7.366947 28 C 6.138334 8.535606 7.910962 11.839772 8.748550 29 C 6.585652 8.991123 8.552288 12.884169 9.541134 30 C 5.873829 8.213047 7.955470 12.697129 9.080786 31 C 4.527284 6.847150 6.598104 11.453714 7.747827 32 H 6.805519 8.009992 7.106800 8.879367 7.184015 33 H 5.698575 7.610962 7.192377 11.229738 8.046696 34 H 2.457999 4.200527 3.180671 7.074619 3.776409 35 H 2.119983 4.266776 4.328936 9.790764 5.699070 36 H 3.489964 1.079758 2.208547 6.611141 2.939760 37 H 4.822917 2.753657 2.729097 4.584930 2.160949 38 H 6.859831 5.077514 4.648854 2.674876 3.403760 39 H 6.179778 5.875617 4.633396 2.675719 3.403881 40 H 3.777962 4.022721 2.686194 4.594123 2.150691 41 H 4.904763 7.145201 6.286119 9.746325 6.909145 42 H 7.650929 10.058977 9.630203 13.903058 10.613132 43 H 6.517112 8.771358 8.654340 13.588137 9.854687 44 H 3.358105 5.097085 4.952368 9.789531 6.060370 45 H 2.577498 3.928717 3.507304 8.031001 4.422293 46 H 2.771911 4.807061 4.203506 8.591566 5.103915 47 H 2.697660 4.501471 4.416770 9.467847 5.611448 48 H 3.440309 5.716733 5.412958 10.250700 6.539070 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788947 2.407745 1.386147 0.000000 26 C 8.007187 9.044273 9.000858 7.907675 6.705010 27 C 8.681524 9.584456 9.342068 8.136469 7.060625 28 C 10.064732 10.967876 10.702895 9.477260 8.425700 29 C 10.819718 11.822535 11.684531 10.514456 9.381445 30 C 10.294119 11.397365 11.421874 10.345898 9.123427 31 C 8.937371 10.064949 10.149431 9.123947 7.869181 32 H 7.940636 8.373265 8.098108 7.350383 6.863143 33 H 9.044869 10.002083 10.062661 9.176367 8.129676 34 H 5.095220 5.981317 5.821092 4.711778 3.530212 35 H 6.793306 8.061519 8.386150 7.534943 6.162565 36 H 2.942467 4.261714 5.272143 5.280899 4.280838 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872799 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395353 3.872500 3.390965 2.142655 1.083569 41 H 8.242458 9.030480 8.656128 7.397791 6.423751 42 H 11.897784 12.889492 12.723560 11.533885 10.422746 43 H 11.020905 12.176315 12.284271 11.254726 9.999547 44 H 6.997732 8.150136 8.470713 7.718394 6.494113 45 H 5.340739 6.428784 6.725024 6.024331 4.850991 46 H 6.462663 7.449681 7.320092 6.160182 4.928767 47 H 6.816865 7.974139 8.116893 7.144122 5.827938 48 H 7.844614 8.946770 8.938897 7.825414 6.543271 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393949 1.384266 32 H 5.566420 5.501202 6.282249 7.050976 7.103020 33 H 3.044364 3.530639 3.905585 3.892663 3.446295 34 H 3.196982 3.608851 4.993296 5.876875 5.635212 35 H 2.757779 4.039498 4.998070 5.054816 4.098668 36 H 7.296756 8.317024 9.605671 10.030734 9.208129 37 H 8.305070 9.120031 10.488729 11.129231 10.479326 38 H 10.015558 10.600513 11.984762 12.809237 12.338345 39 H 8.135281 8.179773 9.467709 10.597805 10.570793 40 H 5.900518 6.141394 7.484844 8.489607 8.322638 41 H 2.145855 1.081633 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750507 3.990029 4.925176 4.984086 4.055951 45 H 3.461274 4.469454 5.690247 6.121063 5.430033 46 H 3.332326 3.678564 4.771538 5.477297 5.249529 47 H 4.010726 4.743419 5.667731 5.991373 5.427284 48 H 2.669066 3.205891 3.957446 4.272409 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408675 0.000000 33 H 2.985978 4.162235 0.000000 34 H 4.435170 5.011700 4.928171 0.000000 35 H 2.823037 7.125881 4.723289 3.494285 0.000000 36 H 7.844647 8.822992 8.540694 5.240527 5.211906 37 H 9.100572 8.398261 9.217975 5.625596 6.805879 38 H 10.991372 9.119138 10.834645 7.001996 8.928459 39 H 9.425130 7.398931 9.454997 4.997819 8.072670 40 H 7.126280 6.511642 7.555836 2.755366 5.623753 41 H 3.366938 5.159867 4.110185 3.168627 4.522106 42 H 3.386794 7.810716 4.654749 6.930187 6.062235 43 H 2.135497 7.896148 3.966757 6.556838 4.571287 44 H 2.819287 5.160300 2.701171 3.632106 2.565258 45 H 4.112936 4.601910 3.798858 2.537850 3.069249 46 H 4.259588 7.385479 6.174148 2.651959 3.061315 47 H 4.434029 8.583959 6.759057 3.894344 2.513403 48 H 3.078324 7.834863 5.639203 3.746456 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726991 2.457852 0.000000 39 H 6.291335 4.956958 4.302715 0.000000 40 H 4.746936 4.297682 4.956360 2.472531 0.000000 41 H 8.220936 8.792514 10.068844 7.338572 5.459797 42 H 11.094688 12.212314 13.880672 11.576543 9.511241 43 H 9.717305 11.122324 13.085472 11.532094 9.240382 44 H 5.987336 7.000787 8.946511 8.243054 6.075994 45 H 4.834397 5.445729 7.240951 6.599186 4.560175 46 H 5.817985 6.900206 8.476806 6.381416 4.041156 47 H 5.393483 7.007563 8.908244 7.555117 5.156921 48 H 6.714557 8.126173 9.937412 8.086661 5.700740 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472653 5.980946 4.535906 0.000000 45 H 4.538768 7.176189 6.086167 1.772237 0.000000 46 H 3.518020 6.437414 6.084117 4.762106 4.409457 47 H 4.912124 6.911109 6.007960 4.909487 4.851869 48 H 3.563595 5.173873 4.576151 4.425155 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320476 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162469812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737924029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000002 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2263 856. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 2 cycles NFock= 2 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 0.000000019 0.000001761 0.000000793 2 9 0.000000648 0.000001686 0.000001258 3 9 -0.000001337 -0.000000229 -0.000000595 4 8 -0.000000473 -0.000000681 0.000000230 5 7 0.000001955 -0.000000788 0.000000346 6 7 0.000001158 -0.000000889 -0.000000371 7 7 0.000002480 -0.000001094 -0.000000146 8 7 -0.000000518 0.000000159 0.000000505 9 7 -0.000000451 -0.000002920 -0.000002116 10 6 0.000001334 -0.000001617 -0.000000480 11 6 0.000001550 -0.000000477 0.000000797 12 6 0.000000499 0.000000349 0.000000609 13 6 0.000000029 0.000000794 -0.000000017 14 6 -0.000000196 0.000001315 0.000000668 15 6 -0.000001574 0.000001805 0.000000349 16 6 -0.000000570 0.000001014 0.000000553 17 6 -0.000000010 0.000000924 0.000000683 18 6 -0.000000148 0.000000350 -0.000000236 19 6 0.000000130 -0.000002699 -0.000001285 20 6 0.000000074 -0.000000418 0.000000013 21 6 0.000000271 -0.000000531 0.000000103 22 6 0.000000378 -0.000001253 -0.000000813 23 6 -0.000000075 -0.000001709 -0.000001151 24 6 -0.000000645 -0.000001560 -0.000001004 25 6 -0.000000254 -0.000001313 -0.000001134 26 6 -0.000000605 0.000000446 0.000000105 27 6 -0.000000688 -0.000000026 -0.000000122 28 6 -0.000000741 0.000000153 0.000000099 29 6 -0.000000740 0.000000996 -0.000000149 30 6 -0.000000156 0.000001383 0.000001243 31 6 -0.000000046 0.000001269 0.000000747 32 1 0.000002059 -0.000002122 -0.000000842 33 1 0.000001502 0.000000219 0.000000134 34 1 -0.000000378 0.000000003 -0.000000684 35 1 -0.000000420 0.000001709 0.000000906 36 1 0.000000650 0.000001188 0.000000743 37 1 0.000000762 -0.000000083 0.000000121 38 1 0.000000705 -0.000001322 -0.000000447 39 1 -0.000000826 -0.000002142 -0.000001633 40 1 -0.000000893 -0.000000867 -0.000000730 41 1 -0.000000966 -0.000000291 -0.000000575 42 1 -0.000000852 0.000001035 0.000000426 43 1 -0.000000032 0.000001975 0.000001155 44 1 0.000001219 0.000000725 0.000000857 45 1 0.000001236 0.000000184 0.000000363 46 1 -0.000001646 0.000000658 -0.000000061 47 1 -0.000001781 0.000001676 0.000000470 48 1 -0.000001635 0.000001258 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002920 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000619 RMS 0.000000145 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= -3.87D-11 DEPred=-1.59D-12 R= 2.43D+01 Trust test= 2.43D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00072 0.00272 0.00374 0.00626 Eigenvalues --- 0.00828 0.00978 0.01209 0.01463 0.01750 Eigenvalues --- 0.01777 0.01908 0.01928 0.02052 0.02118 Eigenvalues --- 0.02154 0.02168 0.02178 0.02187 0.02199 Eigenvalues --- 0.02212 0.02226 0.02239 0.02246 0.02259 Eigenvalues --- 0.02270 0.02298 0.02319 0.02377 0.02495 Eigenvalues --- 0.02653 0.02969 0.03268 0.04128 0.04375 Eigenvalues --- 0.04691 0.05399 0.05432 0.05567 0.05627 Eigenvalues --- 0.05903 0.06044 0.06547 0.06730 0.07145 Eigenvalues --- 0.07805 0.08384 0.09346 0.10295 0.11637 Eigenvalues --- 0.12325 0.15019 0.15645 0.15762 0.15960 Eigenvalues --- 0.15973 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16019 0.16060 0.16346 0.17660 0.18778 Eigenvalues --- 0.19060 0.20126 0.20934 0.21787 0.21967 Eigenvalues --- 0.22707 0.23167 0.23338 0.23535 0.24133 Eigenvalues --- 0.24419 0.24562 0.24852 0.24900 0.24990 Eigenvalues --- 0.25381 0.25855 0.26554 0.26818 0.27215 Eigenvalues --- 0.28494 0.29396 0.29951 0.30422 0.31175 Eigenvalues --- 0.32034 0.32989 0.33603 0.34496 0.34589 Eigenvalues --- 0.34636 0.34680 0.34810 0.35303 0.35402 Eigenvalues --- 0.35424 0.35505 0.35530 0.35569 0.35600 Eigenvalues --- 0.35813 0.35963 0.36066 0.36410 0.38339 Eigenvalues --- 0.38842 0.40189 0.40586 0.42483 0.43006 Eigenvalues --- 0.43738 0.44473 0.45828 0.46267 0.46668 Eigenvalues --- 0.47009 0.47068 0.47241 0.47649 0.47858 Eigenvalues --- 0.48332 0.48723 0.49300 0.49685 0.52492 Eigenvalues --- 0.53605 0.53775 0.56461 0.59764 0.62683 Eigenvalues --- 0.66103 0.68348 1.27975 Eigenvalue 1 is 7.43D-07 Eigenvector: D15 D16 D14 D13 D10 1 0.32116 0.32057 0.28219 0.27804 -0.21929 D7 D6 D24 D67 D65 1 -0.21257 -0.20530 0.19342 0.18652 0.17768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.53932385D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07114 0.08703 0.60258 0.12670 0.11256 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 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0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12786 0.00000 0.00000 0.00000 0.00000 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25626 0.00000 0.00000 0.00000 0.00000 1.25626 D6 -0.85779 0.00000 0.00000 0.00000 0.00000 -0.85780 D7 -2.95840 0.00000 0.00000 0.00000 0.00000 -2.95840 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08613 0.00000 0.00000 0.00000 0.00000 3.08613 D10 -0.00647 0.00000 0.00000 -0.00001 0.00000 -0.00648 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14114 D12 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08074 D13 0.06778 0.00000 -0.00001 0.00000 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3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02658 0.00000 0.00000 0.00000 0.00000 -0.02658 D73 2.83218 0.00000 0.00000 0.00000 0.00000 2.83218 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30739 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32080 D76 2.82280 0.00000 0.00000 0.00000 0.00000 2.82281 D77 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02833 0.00000 0.00000 0.00000 0.00000 -0.02833 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D82 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.589092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.926551 6.675247 2 9 0 -2.011084 10.810910 2.836065 3 9 0 2.407501 9.475481 -0.003924 4 8 0 1.073057 8.394025 4.466423 5 7 0 1.118120 11.166430 5.086350 6 7 0 2.147304 10.903174 5.923077 7 7 0 2.707383 12.541344 4.468105 8 7 0 -0.510644 7.358248 6.485545 9 7 0 3.788854 4.284083 11.981136 10 6 0 3.071326 11.752187 5.513514 11 6 0 1.472465 12.138314 4.227552 12 6 0 -0.105271 10.395403 5.143724 13 6 0 -0.064980 9.168793 4.191145 14 6 0 -1.364827 8.317869 4.370489 15 6 0 -1.371787 7.102345 3.432285 16 6 0 -1.498394 7.858198 5.798844 17 6 0 -2.208894 7.235812 8.039385 18 6 0 -0.890381 7.007813 7.764740 19 6 0 2.997764 4.746602 11.270290 20 6 0 0.110309 6.430647 8.681420 21 6 0 -0.108023 6.400592 10.064114 22 6 0 0.833008 5.846144 10.916716 23 6 0 2.017871 5.318560 10.390774 24 6 0 2.251869 5.351242 9.011834 25 6 0 1.301462 5.904503 8.168013 26 6 0 0.059993 9.653246 2.749259 27 6 0 1.185434 9.328300 1.994143 28 6 0 1.309454 9.803720 0.698838 29 6 0 0.347719 10.603858 0.104635 30 6 0 -0.780728 10.934334 0.846655 31 6 0 -0.903032 10.458095 2.140653 32 1 0 4.039984 11.808527 5.989543 33 1 0 0.808464 12.516393 3.463598 34 1 0 0.910463 7.951921 5.318865 35 1 0 -2.220214 8.954511 4.134091 36 1 0 -2.757283 7.022100 8.944632 37 1 0 -1.011291 6.828124 10.485229 38 1 0 0.658484 5.828289 11.986303 39 1 0 3.170992 4.942982 8.607416 40 1 0 1.476640 5.926355 7.098921 41 1 0 1.959996 8.709515 2.426680 42 1 0 0.479582 10.958434 -0.910317 43 1 0 -1.565105 11.557137 0.433575 44 1 0 -0.945443 11.045534 4.897733 45 1 0 -0.212804 10.060187 6.175684 46 1 0 -0.491223 6.482455 3.613342 47 1 0 -2.267183 6.499181 3.598979 48 1 0 -1.363638 7.424540 2.388637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901254 0.000000 3 F 8.727654 5.419668 0.000000 4 O 4.650512 4.243975 4.788976 0.000000 5 N 5.469890 3.870671 5.516584 2.841226 0.000000 6 N 5.987068 5.179801 6.102077 3.093812 1.352270 7 N 7.658849 5.284117 5.430330 4.457721 2.190519 8 N 2.553277 5.243177 7.423709 2.767272 4.371827 9 N 9.349256 12.644014 13.133941 8.985438 10.101366 10 C 7.263382 5.821136 6.005512 4.045582 2.083409 11 C 6.608120 3.979114 5.086291 3.773100 1.344490 12 C 4.096053 3.021599 5.801599 2.419236 1.447225 13 C 4.035478 2.884460 4.879121 1.403984 2.488307 14 C 2.848647 2.997893 5.891181 2.440959 3.846009 15 C 3.717964 3.810201 5.632257 2.952141 5.045032 16 C 1.733638 4.214193 7.179397 2.945304 4.277639 17 C 1.718208 6.316249 9.540547 4.987857 5.936262 18 C 2.539790 6.325453 8.793039 4.081122 5.338721 19 C 8.192152 11.532587 12.240041 7.956180 9.109796 20 C 3.986314 7.606259 9.485952 4.748466 6.030576 21 C 4.704672 8.678550 10.823501 6.058289 6.999627 22 C 6.078954 9.901247 11.615141 6.939424 7.898095 23 C 6.761057 10.172120 11.201854 6.741594 7.946323 24 C 6.292587 9.280133 9.915516 5.595435 7.107125 25 C 4.975568 7.967149 8.986420 4.466727 6.100667 26 C 5.264351 2.374254 3.622486 2.358090 2.978482 27 C 6.429142 3.622802 2.346781 2.645310 3.597915 28 C 7.599289 4.075310 1.344366 4.029618 4.598244 29 C 7.842121 3.614904 2.351111 4.943144 5.072227 30 C 6.921833 2.342385 3.607844 4.795040 4.651291 31 C 5.598009 1.354938 4.065017 3.684362 3.641967 32 H 8.062110 6.896020 6.635492 4.772984 3.124953 33 H 6.769763 3.354448 4.881370 4.250834 2.133451 34 H 4.132139 4.782630 5.735367 0.973935 3.229590 35 H 2.847948 2.274824 6.229793 3.357115 4.116292 36 H 2.454288 7.226790 10.619356 6.050458 6.861528 37 H 4.432631 8.681698 11.345438 6.559160 7.245908 38 H 6.777954 10.755462 12.654114 7.956348 8.735924 39 H 7.115140 9.725995 9.761231 5.784363 7.439321 40 H 4.914741 7.361728 7.994573 3.630746 5.624710 41 H 6.572053 4.511423 2.587431 2.246497 3.717396 42 H 8.876338 4.501173 2.595683 5.986463 6.034154 43 H 7.360535 2.554939 4.506250 5.764463 5.385227 44 H 4.132626 2.332620 6.142763 3.360188 2.075689 45 H 3.539691 3.866581 6.737613 2.711291 2.044940 46 H 4.209243 4.652920 5.517736 2.613201 5.167142 47 H 3.468010 4.386187 6.609987 3.937016 5.954474 48 H 4.613097 3.476619 4.914488 3.345830 5.238179 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466269 6.425749 0.000000 9 N 9.121795 11.215952 7.624808 0.000000 10 C 1.319994 1.359449 5.751700 9.905431 0.000000 11 C 2.203584 1.321107 5.646263 11.277086 2.087857 12 C 2.437071 3.601743 3.345014 9.963064 3.473957 13 C 3.301797 4.374563 2.956512 9.969774 4.273055 14 C 4.629189 5.867722 2.474664 10.037620 5.725426 15 C 5.747551 6.877154 3.182680 10.375822 6.759718 16 C 4.751676 6.433606 1.302750 8.885383 6.010567 17 C 6.074929 8.066753 2.305095 7.760354 7.393132 18 C 5.271915 7.377782 1.379617 6.862357 6.578163 19 C 8.198741 10.349495 6.482547 1.159762 9.067752 20 C 5.635716 7.863678 2.463309 5.387723 6.864550 21 C 6.519811 8.772153 3.726307 4.831173 7.710759 22 C 7.227542 9.482804 4.871051 3.508568 8.311800 23 C 7.152971 9.366005 5.079816 2.595337 8.141806 24 C 6.354157 8.517660 4.247551 3.509688 7.340426 25 C 5.544538 7.727457 2.868414 4.832473 6.661396 26 C 3.999038 4.278343 4.421819 11.311935 4.595083 27 C 4.340730 4.331335 5.189458 11.487469 4.670951 28 C 5.404023 4.863761 6.540572 12.802503 5.484690 29 C 6.097734 5.325574 7.210186 13.886405 6.163819 30 C 5.860410 5.278665 6.682696 13.750767 6.106290 31 C 4.879485 4.774102 5.351740 12.528661 5.370883 32 H 2.099124 2.151190 6.384295 9.621825 1.080776 33 H 3.231719 2.148383 6.121983 12.214832 3.147493 34 H 3.256492 5.001551 1.932132 8.131668 4.375984 35 H 5.106170 6.103945 3.316629 10.931511 6.142491 36 H 6.946042 8.964593 3.347759 7.718096 8.253423 37 H 6.884474 9.092591 4.065606 5.634827 8.101365 38 H 8.045729 10.285252 5.828033 3.490533 9.100076 39 H 6.616457 8.665099 4.887769 3.492548 7.479802 40 H 5.157628 7.224541 2.525043 5.646187 6.244747 41 H 4.131830 4.405555 4.940078 10.687227 4.474534 42 H 7.034176 6.032920 8.284966 14.889185 6.972287 43 H 6.659150 5.958208 7.441028 14.659753 6.880430 44 H 3.261392 3.970537 4.038103 10.876828 4.124679 45 H 2.518838 4.195171 2.735909 9.114819 3.753244 46 H 5.642646 6.904479 3.002823 9.652559 6.638711 47 H 6.654643 7.874606 3.486501 10.575576 7.730407 48 H 6.076172 6.861420 4.185290 11.332550 6.939906 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344116 1.553577 0.000000 14 C 4.760930 2.549612 1.563918 0.000000 15 C 5.838081 3.921391 2.560043 1.535504 0.000000 16 C 5.441907 2.967724 2.521316 1.506431 2.487558 17 C 7.219211 4.774212 4.810586 3.917154 4.684435 18 C 6.664591 4.354524 4.256959 3.669098 4.360143 19 C 10.322989 8.892278 8.891034 8.910298 9.277760 20 C 7.366808 5.317993 5.262199 4.931709 5.495562 21 C 8.335757 6.337883 6.492808 6.137823 6.787540 22 C 9.205717 7.409694 7.555110 7.334371 7.902903 23 C 9.208247 7.603525 7.589332 7.528767 7.943062 24 C 8.340334 6.779524 6.571190 6.589647 6.879579 25 C 7.376779 5.594051 5.323367 5.230164 5.568501 26 C 3.218072 2.512285 1.526220 2.538057 3.003933 27 C 3.600927 3.567140 2.532941 3.629301 3.682730 28 C 4.234233 4.701973 3.806365 4.779180 4.685959 29 C 4.540710 5.063701 4.350781 5.133817 5.127431 30 C 4.237560 4.383092 3.849031 4.427694 4.660362 31 C 3.580680 3.107859 2.563035 3.125059 3.626169 32 H 3.131378 4.460434 5.201265 6.634607 7.614130 33 H 1.080494 2.855930 3.535344 4.813861 5.836642 34 H 4.362647 2.651979 1.924583 2.492043 3.080524 35 H 4.876598 2.751093 2.166612 1.092193 2.154734 36 H 8.143541 5.732298 5.869619 4.953861 5.684366 37 H 8.574712 6.486758 6.781573 6.303520 7.067473 38 H 10.033803 8.262127 8.511572 8.263923 8.883493 39 H 8.593079 7.242924 6.916100 7.065059 7.216763 40 H 6.843479 5.128121 4.620082 4.608428 4.789645 41 H 3.903522 3.806557 2.724849 3.871205 3.833407 42 H 5.364292 6.108230 5.433625 6.185576 6.095505 43 H 4.894778 5.066187 4.698286 5.102182 5.373528 44 H 2.736711 1.090445 2.190123 2.809631 4.228243 45 H 3.309676 1.090355 2.180557 2.760716 4.197416 46 H 6.018476 4.219264 2.780639 2.169148 1.091988 47 H 6.795579 4.715999 3.511010 2.171889 1.092396 48 H 5.800409 4.242643 2.824529 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034926 2.503582 3.719739 1.400148 22 C 5.972973 4.411732 3.775514 2.453605 2.420845 23 C 6.316621 5.202925 4.267032 1.435575 2.792387 24 C 5.538285 4.939197 3.764732 2.454093 2.420862 25 C 4.155608 3.756532 2.486785 3.720525 1.399736 26 C 3.866619 6.243179 5.749485 10.262244 6.751164 27 C 4.882610 7.241886 6.556939 10.503495 7.366950 28 C 6.138333 8.535606 7.910963 11.839782 8.748553 29 C 6.585651 8.991122 8.552288 12.884178 9.541137 30 C 5.873827 8.213044 7.955469 12.697134 9.080787 31 C 4.527283 6.847148 6.598103 11.453718 7.747828 32 H 6.805520 8.009997 7.106804 8.879375 7.184020 33 H 5.698575 7.610968 7.192381 11.229744 8.046701 34 H 2.457999 4.200528 3.180673 7.074628 3.776413 35 H 2.119984 4.266777 4.328938 9.790769 5.699073 36 H 3.489963 1.079757 2.208546 6.611138 2.939758 37 H 4.822917 2.753655 2.729097 4.584930 2.160949 38 H 6.859832 5.077513 4.648856 2.674875 3.403761 39 H 6.179783 5.875619 4.633398 2.675719 3.403881 40 H 3.777968 4.022724 2.686196 4.594123 2.150692 41 H 4.904763 7.145202 6.286121 9.746338 6.909150 42 H 7.650928 10.058976 9.630203 13.903068 10.613135 43 H 6.517110 8.771355 8.654339 13.588141 9.854687 44 H 3.358105 5.097085 4.952368 9.789531 6.060369 45 H 2.577500 3.928722 3.507306 8.030999 4.422293 46 H 2.771910 4.807057 4.203502 8.591570 5.103914 47 H 2.697661 4.501470 4.416770 9.467852 5.611450 48 H 3.440310 5.716733 5.412958 10.250705 6.539072 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386148 0.000000 26 C 8.007190 9.044277 9.000864 7.907681 6.705014 27 C 8.681528 9.584463 9.342076 8.136477 7.060631 28 C 10.064736 10.967883 10.702904 9.477268 8.425707 29 C 10.819721 11.822540 11.684538 10.514464 9.381451 30 C 10.294120 11.397367 11.421878 10.345903 9.123431 31 C 8.937372 10.064951 10.149434 9.123951 7.869185 32 H 7.940646 8.373275 8.098114 7.350383 6.863143 33 H 9.044877 10.002090 10.062666 9.176369 8.129678 34 H 5.095225 5.981324 5.821100 4.711786 3.530219 35 H 6.793308 8.061521 8.386155 7.534949 6.162571 36 H 2.942463 4.261711 5.272141 5.280898 4.280838 37 H 1.084442 2.133520 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157190 3.407920 3.872799 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395354 3.872500 3.390965 2.142656 1.083569 41 H 8.242465 9.030488 8.656138 7.397800 6.423758 42 H 11.897787 12.889497 12.723568 11.533893 10.422753 43 H 11.020904 12.176315 12.284274 11.254730 9.999550 44 H 6.997732 8.150135 8.470712 7.718393 6.494114 45 H 5.340740 6.428785 6.725022 6.024328 4.850988 46 H 6.462662 7.449682 7.320095 6.160188 4.928770 47 H 6.816866 7.974141 8.116898 7.144130 5.827945 48 H 7.844615 8.946772 8.938901 7.825420 6.543276 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442928 2.786012 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566418 5.501200 6.282246 7.050971 7.103012 33 H 3.044356 3.530629 3.905571 3.892648 3.446278 34 H 3.196980 3.608851 4.993296 5.876874 5.635209 35 H 2.757777 4.039496 4.998067 5.054813 4.098665 36 H 7.296755 8.317023 9.605670 10.030732 9.208126 37 H 8.305071 9.120034 10.488732 11.129232 10.479324 38 H 10.015562 10.600519 11.984769 12.809242 12.338347 39 H 8.135288 8.179782 9.467719 10.597814 10.570799 40 H 5.900522 6.141399 7.484849 8.489613 8.322643 41 H 2.145855 1.081633 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750511 3.990033 4.925179 4.984088 4.055950 45 H 3.461273 4.469452 5.690245 6.121062 5.430030 46 H 3.332325 3.678561 4.771538 5.477299 5.249533 47 H 4.010723 4.743414 5.667727 5.991371 5.427285 48 H 2.669064 3.205884 3.957441 4.272408 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408668 0.000000 33 H 2.985966 4.162235 0.000000 34 H 4.435167 5.011698 4.928167 0.000000 35 H 2.823036 7.125882 4.723289 3.494284 0.000000 36 H 7.844645 8.822997 8.540700 5.240526 5.211907 37 H 9.100570 8.398273 9.217984 5.625600 6.805878 38 H 10.991373 9.119151 10.834655 7.002002 8.928461 39 H 9.425135 7.398927 9.454997 4.997827 8.072677 40 H 7.126284 6.511635 7.555835 2.755371 5.623760 41 H 3.366938 5.159866 4.110176 3.168628 4.522105 42 H 3.386794 7.810710 4.654732 6.930187 6.062232 43 H 2.135497 7.896138 3.966742 6.556835 4.571285 44 H 2.819286 5.160299 2.701178 3.632104 2.565261 45 H 4.112934 4.601907 3.798862 2.537843 3.069253 46 H 4.259591 7.385473 6.174141 2.651955 3.061316 47 H 4.434031 8.583956 6.759052 3.894342 2.513404 48 H 3.078329 7.834858 5.639197 3.746452 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291334 4.956958 4.302714 0.000000 40 H 4.746937 4.297682 4.956360 2.472531 0.000000 41 H 8.220936 8.792519 10.068853 7.338582 5.459803 42 H 11.094686 12.212315 13.880678 11.576554 9.511248 43 H 9.717302 11.122321 13.085472 11.532100 9.240387 44 H 5.987335 7.000785 8.946511 8.243053 6.075994 45 H 4.834400 5.445732 7.240953 6.599180 4.560170 46 H 5.817981 6.900202 8.476806 6.381424 4.041162 47 H 5.393483 7.007561 8.908245 7.555127 5.156930 48 H 6.714557 8.126172 9.937414 8.086668 5.700746 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472657 5.980947 4.535904 0.000000 45 H 4.538767 7.176187 6.086164 1.772238 0.000000 46 H 3.518016 6.437417 6.084122 4.762107 4.409453 47 H 4.912118 6.911107 6.007963 4.909489 4.851870 48 H 3.563587 5.173873 4.576157 4.425161 4.755289 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320480 0.0729812 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5164161368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4739615414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000005 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3662 3660. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2899 1497. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 0.000001519 0.000001032 2 9 0.000000376 0.000001880 0.000001201 3 9 -0.000001384 -0.000000228 -0.000000512 4 8 -0.000000374 -0.000000343 0.000000007 5 7 0.000001496 -0.000000521 -0.000000432 6 7 0.000002010 -0.000001169 0.000000621 7 7 0.000001483 -0.000002076 -0.000000517 8 7 -0.000000367 0.000000250 -0.000000122 9 7 -0.000000133 -0.000003048 -0.000001963 10 6 0.000001796 -0.000001175 -0.000000362 11 6 0.000001754 0.000000769 0.000000409 12 6 0.000000851 -0.000000057 0.000000294 13 6 -0.000000122 0.000000348 0.000000274 14 6 -0.000000461 0.000001164 0.000000668 15 6 -0.000001638 0.000001303 0.000000431 16 6 -0.000000210 0.000000973 0.000000573 17 6 0.000000113 0.000001095 0.000000708 18 6 -0.000000015 0.000000367 0.000000273 19 6 -0.000000051 -0.000002552 -0.000001421 20 6 -0.000000170 -0.000000354 -0.000000321 21 6 0.000000314 -0.000000530 -0.000000257 22 6 0.000000215 -0.000001099 -0.000000594 23 6 -0.000000143 -0.000001827 -0.000001125 24 6 -0.000000711 -0.000001688 -0.000001431 25 6 -0.000000412 -0.000000989 -0.000000798 26 6 -0.000000169 0.000000809 0.000000268 27 6 -0.000000478 0.000000108 -0.000000456 28 6 -0.000001048 0.000000273 -0.000000075 29 6 -0.000000594 0.000000986 0.000000395 30 6 -0.000000113 0.000001388 0.000000624 31 6 -0.000000362 0.000001165 0.000000524 32 1 0.000001967 -0.000002226 -0.000000698 33 1 0.000001709 0.000000018 0.000000710 34 1 -0.000000290 -0.000000345 -0.000000277 35 1 -0.000000220 0.000001541 0.000000993 36 1 0.000000329 0.000001113 0.000000928 37 1 0.000000800 -0.000000076 0.000000208 38 1 0.000000705 -0.000001258 -0.000000529 39 1 -0.000000922 -0.000002178 -0.000001620 40 1 -0.000000914 -0.000000946 -0.000000846 41 1 -0.000000962 -0.000000361 -0.000000511 42 1 -0.000000819 0.000000976 0.000000416 43 1 -0.000000038 0.000001907 0.000001179 44 1 0.000001168 0.000000725 0.000000818 45 1 0.000001083 0.000000289 0.000000511 46 1 -0.000001750 0.000000787 -0.000000070 47 1 -0.000001736 0.000001808 0.000000522 48 1 -0.000001666 0.000001486 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000745 RMS 0.000000141 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -6.59D-11 DEPred=-1.59D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00227 0.00288 0.00448 0.00790 Eigenvalues --- 0.01002 0.01206 0.01268 0.01511 0.01685 Eigenvalues --- 0.01836 0.01957 0.01981 0.02059 0.02124 Eigenvalues --- 0.02158 0.02162 0.02171 0.02191 0.02206 Eigenvalues --- 0.02215 0.02229 0.02244 0.02249 0.02257 Eigenvalues --- 0.02263 0.02288 0.02331 0.02350 0.02489 Eigenvalues --- 0.02617 0.03041 0.03399 0.04364 0.04716 Eigenvalues --- 0.04950 0.05092 0.05514 0.05562 0.05731 Eigenvalues --- 0.05987 0.06154 0.06749 0.06840 0.07238 Eigenvalues --- 0.08150 0.08696 0.08895 0.09489 0.12221 Eigenvalues --- 0.13206 0.15033 0.15648 0.15806 0.15926 Eigenvalues --- 0.15978 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16029 0.16060 0.16302 0.17697 0.18288 Eigenvalues --- 0.19235 0.20202 0.21505 0.21950 0.22687 Eigenvalues --- 0.22847 0.22946 0.23477 0.24031 0.24385 Eigenvalues --- 0.24683 0.24861 0.24938 0.24992 0.25434 Eigenvalues --- 0.25719 0.25835 0.26917 0.27146 0.27612 Eigenvalues --- 0.29059 0.29389 0.30222 0.30576 0.31686 Eigenvalues --- 0.32332 0.33332 0.34404 0.34547 0.34576 Eigenvalues --- 0.34628 0.34836 0.34953 0.35276 0.35411 Eigenvalues --- 0.35423 0.35511 0.35562 0.35590 0.35607 Eigenvalues --- 0.35765 0.35971 0.36073 0.36413 0.36965 Eigenvalues --- 0.38731 0.40469 0.41060 0.41685 0.42790 Eigenvalues --- 0.43081 0.44307 0.45069 0.45879 0.46510 Eigenvalues --- 0.46720 0.46942 0.47299 0.47656 0.47895 Eigenvalues --- 0.48192 0.48442 0.49345 0.49904 0.52416 Eigenvalues --- 0.52783 0.53879 0.54238 0.56935 0.59728 Eigenvalues --- 0.63708 0.67693 1.27932 Eigenvalue 1 is 1.02D-06 Eigenvector: D16 D15 D36 D14 D38 1 0.33105 0.32086 -0.24180 0.24014 -0.22320 D33 D37 D13 D35 D10 1 -0.20962 -0.20684 0.20596 -0.19102 -0.17950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.21291139D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12108 0.07512 0.03805 0.40734 0.35842 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 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Maximum Force 0.000001 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=-1.466326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992634 7.926550 6.675247 2 9 0 -2.011085 10.810908 2.836063 3 9 0 2.407500 9.475480 -0.003926 4 8 0 1.073057 8.394024 4.466424 5 7 0 1.118120 11.166428 5.086354 6 7 0 2.147301 10.903170 5.923085 7 7 0 2.707386 12.541342 4.468117 8 7 0 -0.510645 7.358249 6.485545 9 7 0 3.788856 4.284082 11.981131 10 6 0 3.071325 11.752184 5.513525 11 6 0 1.472467 12.138316 4.227562 12 6 0 -0.105272 10.395402 5.143722 13 6 0 -0.064980 9.168792 4.191144 14 6 0 -1.364827 8.317868 4.370488 15 6 0 -1.371786 7.102344 3.432285 16 6 0 -1.498395 7.858197 5.798844 17 6 0 -2.208894 7.235815 8.039386 18 6 0 -0.890381 7.007817 7.764740 19 6 0 2.997766 4.746602 11.270286 20 6 0 0.110309 6.430651 8.681419 21 6 0 -0.108021 6.400597 10.064113 22 6 0 0.833011 5.846149 10.916715 23 6 0 2.017872 5.318562 10.390771 24 6 0 2.251868 5.351241 9.011830 25 6 0 1.301461 5.904504 8.168010 26 6 0 0.059994 9.653245 2.749257 27 6 0 1.185434 9.328300 1.994141 28 6 0 1.309454 9.803719 0.698835 29 6 0 0.347718 10.603857 0.104633 30 6 0 -0.780729 10.934331 0.846652 31 6 0 -0.903033 10.458093 2.140650 32 1 0 4.039982 11.808521 5.989557 33 1 0 0.808468 12.516399 3.463607 34 1 0 0.910463 7.951921 5.318866 35 1 0 -2.220215 8.954509 4.134089 36 1 0 -2.757282 7.022104 8.944634 37 1 0 -1.011287 6.828132 10.485230 38 1 0 0.658489 5.828296 11.986303 39 1 0 3.170989 4.942979 8.607411 40 1 0 1.476636 5.926355 7.098918 41 1 0 1.959997 8.709516 2.426678 42 1 0 0.479580 10.958432 -0.910320 43 1 0 -1.565107 11.557134 0.433573 44 1 0 -0.945442 11.045533 4.897726 45 1 0 -0.212811 10.060188 6.175682 46 1 0 -0.491222 6.482454 3.613342 47 1 0 -2.267182 6.499179 3.598978 48 1 0 -1.363637 7.424538 2.388636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901254 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650513 4.243976 4.788979 0.000000 5 N 5.469889 3.870676 5.516590 2.841227 0.000000 6 N 5.987065 5.179806 6.102087 3.093813 1.352270 7 N 7.658847 5.284124 5.430341 4.457721 2.190518 8 N 2.553277 5.243176 7.423710 2.767271 4.371823 9 N 9.349256 12.644012 13.133939 8.985433 10.101359 10 C 7.263378 5.821142 6.005524 4.045582 2.083409 11 C 6.608120 3.979122 5.086302 3.773103 1.344490 12 C 4.096053 3.021599 5.801601 2.419237 1.447226 13 C 4.035479 2.884461 4.879122 1.403984 2.488308 14 C 2.848648 2.997893 5.891182 2.440959 3.846010 15 C 3.717965 3.810201 5.632258 2.952141 5.045033 16 C 1.733639 4.214193 7.179398 2.945304 4.277638 17 C 1.718208 6.316248 9.540549 4.987856 5.936257 18 C 2.539790 6.325452 8.793040 4.081121 5.338715 19 C 8.192151 11.532585 12.240040 7.956176 9.109788 20 C 3.986313 7.606258 9.485953 4.748463 6.030569 21 C 4.704672 8.678549 10.823501 6.058285 6.999618 22 C 6.078954 9.901245 11.615140 6.939420 7.898086 23 C 6.761057 10.172118 11.201853 6.741590 7.946316 24 C 6.292585 9.280131 9.915515 5.595430 7.107119 25 C 4.975566 7.967146 8.986420 4.466724 6.100661 26 C 5.264352 2.374255 3.622486 2.358092 2.978486 27 C 6.429145 3.622802 2.346781 2.645313 3.597920 28 C 7.599290 4.075310 1.344366 4.029621 4.598250 29 C 7.842123 3.614904 2.351110 4.943147 5.072234 30 C 6.921834 2.342385 3.607843 4.795042 4.651298 31 C 5.598009 1.354938 4.065017 3.684363 3.641974 32 H 8.062106 6.896025 6.635505 4.772984 3.124953 33 H 6.769765 3.354458 4.881381 4.250838 2.133451 34 H 4.132139 4.782631 5.735370 0.973935 3.229588 35 H 2.847949 2.274824 6.229793 3.357116 4.116294 36 H 2.454289 7.226790 10.619358 6.050457 6.861523 37 H 4.432633 8.681697 11.345438 6.559157 7.245899 38 H 6.777955 10.755460 12.654113 7.956344 8.735914 39 H 7.115138 9.725993 9.761230 5.784358 7.439316 40 H 4.914738 7.361725 7.994573 3.630743 5.624706 41 H 6.572056 4.511423 2.587431 2.246500 3.717399 42 H 8.876339 4.501173 2.595683 5.986466 6.034161 43 H 7.360534 2.554938 4.506250 5.764465 5.385233 44 H 4.132629 2.332616 6.142759 3.360188 2.075689 45 H 3.539687 3.866578 6.737616 2.711295 2.044941 46 H 4.209244 4.652920 5.517738 2.613200 5.167142 47 H 3.468011 4.386187 6.609988 3.937016 5.954475 48 H 4.613098 3.476620 4.914488 3.345830 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466263 6.425744 0.000000 9 N 9.121784 11.215939 7.624807 0.000000 10 C 1.319993 1.359449 5.751695 9.905418 0.000000 11 C 2.203585 1.321106 5.646261 11.277078 2.087858 12 C 2.437072 3.601742 3.345013 9.963062 3.473958 13 C 3.301798 4.374565 2.956511 9.969771 4.273056 14 C 4.629189 5.867724 2.474664 10.037617 5.725426 15 C 5.747551 6.877157 3.182679 10.375818 6.759720 16 C 4.751673 6.433605 1.302750 8.885381 6.010564 17 C 6.074921 8.066746 2.305095 7.760354 7.393123 18 C 5.271905 7.377774 1.379617 6.862357 6.578153 19 C 8.198731 10.349483 6.482545 1.159762 9.067738 20 C 5.635705 7.863668 2.463308 5.387723 6.864537 21 C 6.519797 8.772140 3.726306 4.831174 7.710743 22 C 7.227528 9.482790 4.871050 3.508568 8.311784 23 C 7.152959 9.365993 5.079814 2.595338 8.141792 24 C 6.354148 8.517651 4.247549 3.509688 7.340416 25 C 5.544529 7.727448 2.868413 4.832473 6.661386 26 C 3.999043 4.278348 4.421819 11.311933 4.595089 27 C 4.340737 4.331342 5.189460 11.487467 4.670959 28 C 5.404032 4.863771 6.540573 12.802500 5.484701 29 C 6.097743 5.325586 7.210187 13.886403 6.163831 30 C 5.860418 5.278677 6.682696 13.750765 6.106301 31 C 4.879492 4.774112 5.351739 12.528659 5.370892 32 H 2.099124 2.151190 6.384288 9.621808 1.080776 33 H 3.231719 2.148383 6.121983 12.214825 3.147493 34 H 3.256489 5.001549 1.932132 8.131664 4.375981 35 H 5.106171 6.103949 3.316628 10.931509 6.142493 36 H 6.946033 8.964585 3.347760 7.718096 8.253413 37 H 6.884460 9.092577 4.065606 5.634827 8.101349 38 H 8.045714 10.285236 5.828033 3.490533 9.100058 39 H 6.616451 8.665091 4.887767 3.492548 7.479795 40 H 5.157622 7.224536 2.525041 5.646187 6.244740 41 H 4.131835 4.405559 4.940080 10.687224 4.474540 42 H 7.034185 6.032934 8.284967 14.889182 6.972300 43 H 6.659158 5.958221 7.441028 14.659751 6.880441 44 H 3.261394 3.970536 4.038104 10.876829 4.124680 45 H 2.518840 4.195171 2.735908 9.114821 3.753246 46 H 5.642645 6.904481 3.002822 9.652554 6.638711 47 H 6.654643 7.874609 3.486501 10.575573 7.730408 48 H 6.076174 6.861424 4.185289 11.332546 6.939909 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344120 1.553577 0.000000 14 C 4.760934 2.549611 1.563918 0.000000 15 C 5.838086 3.921391 2.560043 1.535504 0.000000 16 C 5.441908 2.967723 2.521316 1.506431 2.487558 17 C 7.219206 4.774210 4.810586 3.917154 4.684437 18 C 6.664586 4.354522 4.256958 3.669098 4.360144 19 C 10.322981 8.892276 8.891031 8.910296 9.277757 20 C 7.366801 5.317990 5.262197 4.931708 5.495561 21 C 8.335748 6.337880 6.492806 6.137822 6.787540 22 C 9.205707 7.409691 7.555108 7.334369 7.902902 23 C 9.208239 7.603523 7.589329 7.528764 7.943059 24 C 8.340328 6.779522 6.571186 6.589644 6.879575 25 C 7.376773 5.594048 5.323364 5.230161 5.568497 26 C 3.218080 2.512285 1.526221 2.538058 3.003934 27 C 3.600936 3.567141 2.532943 3.629302 3.682732 28 C 4.234244 4.701974 3.806366 4.779181 4.685960 29 C 4.540723 5.063702 4.350782 5.133818 5.127432 30 C 4.237572 4.383093 3.849033 4.427694 4.660362 31 C 3.580691 3.107860 2.563036 3.125060 3.626169 32 H 3.131378 4.460435 5.201266 6.634607 7.614130 33 H 1.080494 2.855930 3.535349 4.813867 5.836650 34 H 4.362648 2.651979 1.924583 2.492044 3.080525 35 H 4.876603 2.751093 2.166613 1.092193 2.154734 36 H 8.143536 5.732297 5.869620 4.953862 5.684368 37 H 8.574701 6.486754 6.781571 6.303521 7.067474 38 H 10.033791 8.262124 8.511570 8.263922 8.883492 39 H 8.593075 7.242923 6.916097 7.065056 7.216757 40 H 6.843476 5.128119 4.620079 4.608425 4.789641 41 H 3.903529 3.806558 2.724850 3.871207 3.833409 42 H 5.364305 6.108231 5.433626 6.185576 6.095506 43 H 4.894791 5.066187 4.698287 5.102182 5.373528 44 H 2.736709 1.090445 2.190121 2.809630 4.228242 45 H 3.309676 1.090355 2.180558 2.760714 4.197415 46 H 6.018481 4.219263 2.780638 2.169147 1.091988 47 H 6.795584 4.715999 3.511010 2.171889 1.092396 48 H 5.800417 4.242642 2.824530 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034927 2.503582 3.719740 1.400148 22 C 5.972973 4.411733 3.775513 2.453605 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538283 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749485 10.262241 6.751162 27 C 4.882612 7.241888 6.556940 10.503493 7.366950 28 C 6.138335 8.535607 7.910964 11.839780 8.748553 29 C 6.585652 8.991122 8.552288 12.884176 9.541136 30 C 5.873827 8.213045 7.955469 12.697132 9.080785 31 C 4.527283 6.847148 6.598102 11.453716 7.747826 32 H 6.805516 8.009987 7.106794 8.879359 7.184006 33 H 5.698578 7.610966 7.192379 11.229737 8.046696 34 H 2.457999 4.200527 3.180671 7.074624 3.776410 35 H 2.119984 4.266777 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822917 2.753656 2.729097 4.584930 2.160949 38 H 6.859832 5.077514 4.648855 2.674876 3.403760 39 H 6.179781 5.875618 4.633397 2.675720 3.403881 40 H 3.777965 4.022723 2.686196 4.594123 2.150692 41 H 4.904765 7.145204 6.286123 9.746336 6.909151 42 H 7.650929 10.058976 9.630203 13.903066 10.613134 43 H 6.517109 8.771355 8.654338 13.588139 9.854685 44 H 3.358106 5.097086 4.952369 9.789532 6.060370 45 H 2.577498 3.928717 3.507303 8.031002 4.422291 46 H 2.771910 4.807059 4.203503 8.591566 5.103913 47 H 2.697661 4.501473 4.416771 9.467849 5.611450 48 H 3.440310 5.716734 5.412958 10.250701 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007189 9.044275 9.000861 7.907678 6.705012 27 C 8.681527 9.584461 9.342074 8.136475 7.060630 28 C 10.064736 10.967882 10.702902 9.477267 8.425706 29 C 10.819720 11.822539 11.684537 10.514462 9.381450 30 C 10.294118 11.397365 11.421876 10.345901 9.123429 31 C 8.937370 10.064949 10.149431 9.123949 7.869182 32 H 7.940628 8.373257 8.098098 7.350371 6.863131 33 H 9.044869 10.002082 10.062660 9.176364 8.129674 34 H 5.095222 5.981320 5.821096 4.711781 3.530215 35 H 6.793307 8.061520 8.386153 7.534947 6.162569 36 H 2.942463 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242465 9.030487 8.656137 7.397799 6.423757 42 H 11.897786 12.889496 12.723566 11.533891 10.422752 43 H 11.020902 12.176313 12.284271 11.254728 9.999548 44 H 6.997732 8.150136 8.470713 7.718394 6.494113 45 H 5.340738 6.428784 6.725023 6.024330 4.850989 46 H 6.462662 7.449680 7.320091 6.160183 4.928766 47 H 6.816867 7.974141 8.116896 7.144126 5.827942 48 H 7.844614 8.946770 8.938898 7.825415 6.543272 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566423 5.501208 6.282257 7.050983 7.103023 33 H 3.044365 3.530639 3.905583 3.892662 3.446294 34 H 3.196982 3.608853 4.993299 5.876876 5.635211 35 H 2.757779 4.039498 4.998068 5.054814 4.098665 36 H 7.296756 8.317025 9.605671 10.030733 9.208127 37 H 8.305070 9.120034 10.488731 11.129232 10.479324 38 H 10.015560 10.600518 11.984768 12.809240 12.338345 39 H 8.135285 8.179780 9.467717 10.597812 10.570797 40 H 5.900520 6.141398 7.484849 8.489612 8.322641 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750507 3.990029 4.925174 4.984083 4.055946 45 H 3.461273 4.469456 5.690247 6.121063 5.430029 46 H 3.332326 3.678563 4.771539 5.477301 5.249533 47 H 4.010724 4.743415 5.667728 5.991372 5.427285 48 H 2.669065 3.205885 3.957442 4.272409 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408677 0.000000 33 H 2.985980 4.162234 0.000000 34 H 4.435169 5.011694 4.928169 0.000000 35 H 2.823036 7.125883 4.723296 3.494285 0.000000 36 H 7.844645 8.822986 8.540697 5.240526 5.211907 37 H 9.100569 8.398254 9.217976 5.625597 6.805879 38 H 10.991371 9.119131 10.834646 7.001998 8.928460 39 H 9.425133 7.398917 9.454994 4.997823 8.072674 40 H 7.126282 6.511628 7.555833 2.755368 5.623756 41 H 3.366938 5.159872 4.110182 3.168631 4.522106 42 H 3.386794 7.810724 4.654746 6.930189 6.062232 43 H 2.135497 7.896150 3.966757 6.556836 4.571285 44 H 2.819283 5.160300 2.701175 3.632104 2.565262 45 H 4.112933 4.601909 3.798860 2.537847 3.069250 46 H 4.259591 7.385472 6.174148 2.651955 3.061315 47 H 4.434030 8.583956 6.759060 3.894342 2.513404 48 H 3.078329 7.834860 5.639207 3.746453 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746936 4.297682 4.956360 2.472531 0.000000 41 H 8.220939 8.792520 10.068852 7.338580 5.459803 42 H 11.094687 12.212314 13.880676 11.576552 9.511247 43 H 9.717302 11.122320 13.085470 11.532098 9.240384 44 H 5.987338 7.000786 8.946512 8.243053 6.075993 45 H 4.834396 5.445728 7.240952 6.599184 4.560172 46 H 5.817983 6.900203 8.476805 6.381418 4.041157 47 H 5.393486 7.007564 8.908246 7.555121 5.156925 48 H 6.714560 8.126173 9.937413 8.086663 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472654 5.980942 4.535900 0.000000 45 H 4.538771 7.176188 6.086162 1.772237 0.000000 46 H 3.518018 6.437418 6.084122 4.762106 4.409453 47 H 4.912120 6.911108 6.007963 4.909489 4.851868 48 H 3.563588 5.173874 4.576157 4.425158 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320478 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162023101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737477404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3042 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000152 0.000001717 0.000001063 2 9 0.000000351 0.000001785 0.000001181 3 9 -0.000001389 -0.000000229 -0.000000492 4 8 -0.000000414 -0.000000135 -0.000000372 5 7 0.000001053 -0.000000396 0.000000087 6 7 0.000001764 -0.000001143 0.000000222 7 7 0.000001675 -0.000001538 0.000000000 8 7 -0.000000199 0.000000258 0.000000141 9 7 -0.000000124 -0.000003035 -0.000001809 10 6 0.000001854 -0.000001220 -0.000000765 11 6 0.000002150 -0.000000079 0.000000038 12 6 0.000000736 0.000000169 0.000000501 13 6 -0.000000045 0.000000334 0.000000266 14 6 -0.000000479 0.000001140 0.000000563 15 6 -0.000001474 0.000001298 0.000000347 16 6 -0.000000384 0.000001063 0.000000478 17 6 0.000000153 0.000000913 0.000000608 18 6 -0.000000115 0.000000277 0.000000176 19 6 -0.000000315 -0.000002420 -0.000001751 20 6 -0.000000060 -0.000000453 -0.000000308 21 6 0.000000370 -0.000000582 -0.000000210 22 6 0.000000431 -0.000001318 -0.000000680 23 6 -0.000000027 -0.000001824 -0.000001072 24 6 -0.000000530 -0.000001639 -0.000001022 25 6 -0.000000587 -0.000000969 -0.000000768 26 6 -0.000000322 0.000000574 0.000000308 27 6 -0.000000707 0.000000079 -0.000000174 28 6 -0.000000859 0.000000285 -0.000000222 29 6 -0.000000651 0.000000878 0.000000407 30 6 -0.000000203 0.000001423 0.000000804 31 6 -0.000000065 0.000001379 0.000000686 32 1 0.000001957 -0.000002225 -0.000000714 33 1 0.000001524 -0.000000023 0.000000527 34 1 -0.000000390 -0.000000321 -0.000000251 35 1 -0.000000192 0.000001682 0.000000954 36 1 0.000000340 0.000001139 0.000000781 37 1 0.000000729 -0.000000124 0.000000151 38 1 0.000000691 -0.000001326 -0.000000596 39 1 -0.000000947 -0.000002079 -0.000001573 40 1 -0.000000891 -0.000000885 -0.000000851 41 1 -0.000000922 -0.000000430 -0.000000504 42 1 -0.000000804 0.000001000 0.000000373 43 1 0.000000009 0.000001925 0.000001171 44 1 0.000001211 0.000000856 0.000000913 45 1 0.000001203 0.000000161 0.000000506 46 1 -0.000001790 0.000000778 -0.000000071 47 1 -0.000001790 0.000001782 0.000000552 48 1 -0.000001676 0.000001500 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000551 RMS 0.000000120 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= 3.32D-11 DEPred=-1.47D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00218 0.00311 0.00684 Eigenvalues --- 0.00837 0.01128 0.01460 0.01625 0.01815 Eigenvalues --- 0.01860 0.01980 0.01999 0.02105 0.02127 Eigenvalues --- 0.02155 0.02170 0.02180 0.02204 0.02209 Eigenvalues --- 0.02221 0.02232 0.02234 0.02243 0.02254 Eigenvalues --- 0.02261 0.02294 0.02315 0.02462 0.02724 Eigenvalues --- 0.03019 0.03060 0.03350 0.04537 0.04729 Eigenvalues --- 0.05025 0.05482 0.05583 0.05609 0.05732 Eigenvalues --- 0.06033 0.06222 0.06953 0.07466 0.07801 Eigenvalues --- 0.08523 0.09410 0.09625 0.10550 0.11548 Eigenvalues --- 0.13840 0.14733 0.15664 0.15759 0.15946 Eigenvalues --- 0.15972 0.16000 0.16003 0.16004 0.16019 Eigenvalues --- 0.16038 0.16079 0.16278 0.18204 0.18647 Eigenvalues --- 0.18852 0.19813 0.21233 0.21994 0.22256 Eigenvalues --- 0.22621 0.22895 0.23584 0.23961 0.24280 Eigenvalues --- 0.24608 0.24860 0.24975 0.25224 0.25382 Eigenvalues --- 0.25392 0.25790 0.27307 0.27420 0.27790 Eigenvalues --- 0.29338 0.29918 0.30322 0.31502 0.32692 Eigenvalues --- 0.33337 0.34376 0.34539 0.34606 0.34710 Eigenvalues --- 0.34786 0.35015 0.35107 0.35398 0.35504 Eigenvalues --- 0.35524 0.35564 0.35582 0.35668 0.35744 Eigenvalues --- 0.35869 0.36026 0.36530 0.36906 0.38795 Eigenvalues --- 0.40515 0.41379 0.42139 0.42757 0.43791 Eigenvalues --- 0.45601 0.45898 0.45964 0.46783 0.46932 Eigenvalues --- 0.47584 0.47767 0.47922 0.48258 0.49166 Eigenvalues --- 0.49398 0.50976 0.52720 0.53314 0.53785 Eigenvalues --- 0.55087 0.56879 0.60233 0.62318 0.66052 Eigenvalues --- 0.67325 1.29183 1.67225 Eigenvalue 1 is 2.49D-08 Eigenvector: D63 D38 D65 D67 D36 1 -0.29746 0.27358 -0.26691 -0.25154 0.22889 D64 D35 D37 D16 D66 1 -0.22430 0.22005 0.20503 -0.19648 -0.19376 Eigenvalue 2 is 1.51D-06 Eigenvector: D12 D13 D76 D74 D9 1 0.32796 0.32668 0.31942 0.28391 -0.28151 D75 D16 D14 D15 D73 1 0.26811 0.26136 0.25893 0.23716 0.23260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.51701492D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38264 0.27984 0.17453 0.14128 0.02173 Iteration 1 RMS(Cart)= 0.00008562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00002 0.00002 3.27612 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54050 R5 2.65315 0.00000 0.00000 0.00002 0.00002 2.65317 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00003 0.00003 2.55545 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93583 0.00000 0.00000 -0.00001 -0.00001 2.93582 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00000 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78681 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64380 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00001 0.00001 2.11196 A5 2.25651 0.00000 0.00000 -0.00001 -0.00001 2.25650 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95794 A9 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95455 0.00000 0.00000 0.00002 0.00002 1.95457 A16 1.90153 0.00000 0.00000 -0.00002 -0.00002 1.90151 A17 1.85947 0.00000 0.00000 0.00003 0.00003 1.85949 A18 1.93092 0.00000 0.00000 -0.00003 -0.00003 1.93089 A19 1.91786 0.00000 0.00000 0.00003 0.00003 1.91789 A20 1.89739 0.00000 0.00000 -0.00002 -0.00002 1.89737 A21 1.91399 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00000 -0.00871 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-3.110495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992682 7.926426 6.675195 2 9 0 -2.011065 10.810896 2.836103 3 9 0 2.407445 9.475460 -0.003994 4 8 0 1.073059 8.393993 4.466442 5 7 0 1.118145 11.166412 5.086398 6 7 0 2.147316 10.903086 5.923140 7 7 0 2.707493 12.541235 4.468175 8 7 0 -0.510639 7.358331 6.485570 9 7 0 3.788885 4.284121 11.981107 10 6 0 3.071383 11.752055 5.513586 11 6 0 1.472561 12.138271 4.227604 12 6 0 -0.105271 10.395416 5.143692 13 6 0 -0.064966 9.168791 4.191145 14 6 0 -1.364828 8.317899 4.370490 15 6 0 -1.371821 7.102380 3.432277 16 6 0 -1.498396 7.858211 5.798842 17 6 0 -2.208928 7.235740 8.039352 18 6 0 -0.890389 7.007836 7.764746 19 6 0 2.997786 4.746651 11.270278 20 6 0 0.110311 6.430700 8.681428 21 6 0 -0.108062 6.400544 10.064113 22 6 0 0.832978 5.846107 10.916714 23 6 0 2.017886 5.318619 10.390775 24 6 0 2.251926 5.351398 9.011840 25 6 0 1.301519 5.904660 8.168026 26 6 0 0.060009 9.653240 2.749251 27 6 0 1.185436 9.328293 1.994110 28 6 0 1.309412 9.803705 0.698800 29 6 0 0.347664 10.603835 0.104610 30 6 0 -0.780763 10.934311 0.846654 31 6 0 -0.903034 10.458078 2.140659 32 1 0 4.040035 11.808347 5.989632 33 1 0 0.808593 12.516414 3.463657 34 1 0 0.910455 7.951936 5.318907 35 1 0 -2.220208 8.954557 4.134104 36 1 0 -2.757325 7.021964 8.944582 37 1 0 -1.011366 6.827990 10.485236 38 1 0 0.658419 5.828181 11.986294 39 1 0 3.171083 4.943208 8.607426 40 1 0 1.476727 5.926575 7.098941 41 1 0 1.960010 8.709516 2.426633 42 1 0 0.479503 10.958401 -0.910348 43 1 0 -1.565159 11.557109 0.433601 44 1 0 -0.945393 11.045570 4.897582 45 1 0 -0.212945 10.060256 6.175656 46 1 0 -0.491258 6.482483 3.613320 47 1 0 -2.267220 6.499226 3.598981 48 1 0 -1.363681 7.424574 2.388627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901261 0.000000 3 F 8.727683 5.419665 0.000000 4 O 4.650533 4.243966 4.789046 0.000000 5 N 5.469980 3.870681 5.516675 2.841248 0.000000 6 N 5.987125 5.179810 6.102189 3.093792 1.352284 7 N 7.658941 5.284177 5.430406 4.457690 2.190517 8 N 2.553277 5.243099 7.423739 2.767232 4.371739 9 N 9.349264 12.643944 13.133965 8.985374 10.101277 10 C 7.263446 5.821166 6.005613 4.045539 2.083412 11 C 6.608232 3.979177 5.086354 3.773098 1.344488 12 C 4.096163 3.021529 5.801615 2.419261 1.447227 13 C 4.035529 2.884432 4.879145 1.403996 2.488317 14 C 2.848653 2.997832 5.891189 2.440961 3.845999 15 C 3.717897 3.810137 5.632257 2.952152 5.045037 16 C 1.733649 4.214143 7.179415 2.945290 4.277623 17 C 1.718209 6.316225 9.540581 4.987853 5.936290 18 C 2.539796 6.325401 8.793078 4.081099 5.338681 19 C 8.192159 11.532518 12.240072 7.956121 9.109707 20 C 3.986318 7.606194 9.485987 4.748422 6.030501 21 C 4.704690 8.678523 10.823570 6.058284 6.999624 22 C 6.078970 9.901211 11.615206 6.939406 7.898073 23 C 6.761064 10.172051 11.201889 6.741538 7.946234 24 C 6.292582 9.280029 9.915510 5.595333 7.106965 25 C 4.975564 7.967042 8.986412 4.466620 6.100500 26 C 5.264394 2.374249 3.622488 2.358118 2.978523 27 C 6.429188 3.622801 2.346782 2.645368 3.597980 28 C 7.599309 4.075300 1.344373 4.029675 4.598323 29 C 7.842131 3.614904 2.351111 4.943196 5.072312 30 C 6.921838 2.342388 3.607841 4.795075 4.651360 31 C 5.598027 1.354937 4.065015 3.684381 3.642016 32 H 8.062159 6.896047 6.635606 4.772931 3.124957 33 H 6.769908 3.354562 4.881427 4.250868 2.133452 34 H 4.132148 4.782598 5.735449 0.973935 3.229559 35 H 2.847966 2.274762 6.229797 3.357125 4.116280 36 H 2.454294 7.226784 10.619393 6.050457 6.861581 37 H 4.432672 8.681715 11.345542 6.559198 7.245976 38 H 6.777975 10.755445 12.654199 7.956349 8.735939 39 H 7.115132 9.725872 9.761200 5.784234 7.439118 40 H 4.914731 7.361595 7.994531 3.630585 5.624483 41 H 6.572112 4.511419 2.587435 2.246565 3.717449 42 H 8.876339 4.501176 2.595679 5.986516 6.034243 43 H 7.360514 2.554933 4.506255 5.764487 5.385284 44 H 4.132839 2.332472 6.142655 3.360192 2.075678 45 H 3.539732 3.866434 6.737693 2.711393 2.044961 46 H 4.209177 4.652853 5.517731 2.613193 5.167140 47 H 3.467894 4.386125 6.609985 3.937016 5.954472 48 H 4.613043 3.476567 4.914485 3.345862 5.238204 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.466133 6.425632 0.000000 9 N 9.121646 11.215770 7.624802 0.000000 10 C 1.319993 1.359450 5.751560 9.905235 0.000000 11 C 2.203592 1.321102 5.646177 11.276961 2.087856 12 C 2.437093 3.601736 3.344973 9.963063 3.473963 13 C 3.301784 4.374546 2.956480 9.969739 4.273030 14 C 4.629155 5.867700 2.474666 10.037610 5.725387 15 C 5.747529 6.877138 3.182725 10.375836 6.759688 16 C 4.751625 6.433575 1.302743 8.885374 6.010513 17 C 6.074920 8.066770 2.305093 7.760364 7.393124 18 C 5.271826 7.377713 1.379619 6.862356 6.578068 19 C 8.198591 10.349320 6.482543 1.159762 9.067558 20 C 5.635582 7.863555 2.463305 5.387726 6.864400 21 C 6.519761 8.772113 3.726311 4.831181 7.710696 22 C 7.227469 9.482731 4.871054 3.508578 8.311707 23 C 7.152817 9.365838 5.079812 2.595338 8.141617 24 C 6.353917 8.517405 4.247539 3.509683 7.340143 25 C 5.544290 7.727211 2.868403 4.832466 6.661118 26 C 3.999068 4.278363 4.421801 11.311902 4.595100 27 C 4.340791 4.331357 5.189473 11.487460 4.670988 28 C 5.404115 4.863835 6.540577 12.802502 5.484776 29 C 6.097835 5.325694 7.210176 13.886396 6.163933 30 C 5.860489 5.278783 6.682662 13.750737 6.106388 31 C 4.879532 4.774178 5.351697 12.528618 5.370940 32 H 2.099120 2.151191 6.384140 9.621582 1.080776 33 H 3.231728 2.148370 6.121940 12.214735 3.147487 34 H 3.256411 5.001475 1.932092 8.131614 4.375889 35 H 5.106142 6.103941 3.316617 10.931497 6.142466 36 H 6.946058 8.964641 3.347757 7.718105 8.253443 37 H 6.884505 9.092640 4.065627 5.634831 8.101392 38 H 8.045702 10.285228 5.828038 3.490554 9.100035 39 H 6.616165 8.664776 4.887757 3.492535 7.479451 40 H 5.157312 7.224227 2.525029 5.646173 6.244397 41 H 4.131875 4.405530 4.940118 10.687230 4.474535 42 H 7.034289 6.033060 8.284955 14.889179 6.972420 43 H 6.659223 5.958343 7.440973 14.659708 6.880535 44 H 3.261429 3.970513 4.038124 10.876898 4.124690 45 H 2.518921 4.195200 2.735886 9.114914 3.753309 46 H 5.642613 6.904438 3.002883 9.652579 6.638660 47 H 6.654610 7.874589 3.486550 10.575592 7.730369 48 H 6.076177 6.861428 4.185332 11.332566 6.939902 11 12 13 14 15 11 C 0.000000 12 C 2.523156 0.000000 13 C 3.344119 1.553569 0.000000 14 C 4.760928 2.549588 1.563913 0.000000 15 C 5.838086 3.921374 2.560040 1.535505 0.000000 16 C 5.441901 2.967731 2.521316 1.506434 2.487555 17 C 7.219252 4.774283 4.810609 3.917158 4.684408 18 C 6.664553 4.354542 4.256956 3.669105 4.360161 19 C 10.322869 8.892276 8.891002 8.910292 9.277780 20 C 7.366725 5.317991 5.262177 4.931708 5.495585 21 C 8.335750 6.337946 6.492827 6.137838 6.787555 22 C 9.205682 7.409744 7.555118 7.334381 7.902921 23 C 9.208132 7.603522 7.589302 7.528762 7.943086 24 C 8.340142 6.779459 6.571117 6.589625 6.879608 25 C 7.376590 5.593974 5.323290 5.230144 5.568537 26 C 3.218107 2.512268 1.526227 2.538053 3.003922 27 C 3.600961 3.567148 2.532965 3.629315 3.682740 28 C 4.234298 4.701970 3.806377 4.779172 4.685944 29 C 4.540812 5.063688 4.350791 5.133797 5.127396 30 C 4.237666 4.383061 3.849032 4.427659 4.660310 31 C 3.580760 3.107822 2.563028 3.125023 3.626120 32 H 3.131376 4.460443 5.201235 6.634561 7.614091 33 H 1.080491 2.855923 3.535382 4.813900 5.836690 34 H 4.362603 2.651979 1.924585 2.492054 3.080568 35 H 4.876609 2.751054 2.166614 1.092193 2.154734 36 H 8.143611 5.732393 5.869652 4.953868 5.684328 37 H 8.574785 6.486881 6.781637 6.303561 7.067492 38 H 10.033810 8.262207 8.511599 8.263940 8.883506 39 H 8.592832 7.242826 6.916004 7.065030 7.216798 40 H 6.843228 5.127988 4.619964 4.608396 4.789694 41 H 3.903520 3.806580 2.724878 3.871238 3.833445 42 H 5.364402 6.108216 5.433634 6.185552 6.095465 43 H 4.894890 5.066138 4.698274 5.102128 5.373458 44 H 2.736670 1.090447 2.190092 2.809616 4.228203 45 H 3.309680 1.090356 2.180571 2.760664 4.197398 46 H 6.018461 4.219250 2.780622 2.169143 1.091989 47 H 6.795584 4.715978 3.511006 2.171891 1.092394 48 H 5.800435 4.242626 2.824540 2.173893 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226564 1.365977 0.000000 19 C 7.735249 6.613949 5.702598 0.000000 20 C 3.596530 2.537562 1.474718 4.227964 0.000000 21 C 4.717028 3.034938 2.503583 3.719744 1.400148 22 C 5.972979 4.411744 3.775514 2.453611 2.420846 23 C 6.316614 5.202932 4.267030 1.435576 2.792388 24 C 5.538265 4.939200 3.764727 2.454093 2.420863 25 C 4.155588 3.756537 2.486784 3.720521 1.399741 26 C 3.866621 6.243201 5.749488 10.262215 6.751150 27 C 4.882631 7.241923 6.556967 10.503493 7.366964 28 C 6.138336 8.535624 7.910981 11.839788 8.748564 29 C 6.585642 8.991127 8.552291 12.884173 9.541133 30 C 5.873802 8.213038 7.955452 12.697107 9.080760 31 C 4.527259 6.847146 6.598082 11.453679 7.747794 32 H 6.805454 8.009971 7.106689 8.879137 7.183842 33 H 5.698609 7.611041 7.192381 11.229654 8.046655 34 H 2.457984 4.200514 3.180644 7.074577 3.776366 35 H 2.119985 4.266781 4.328937 9.790757 5.699064 36 H 3.489969 1.079758 2.208542 6.611144 2.939758 37 H 4.822949 2.753681 2.729111 4.584929 2.160954 38 H 6.859843 5.077524 4.648856 2.674888 3.403762 39 H 6.179759 5.875622 4.633396 2.675715 3.403885 40 H 3.777940 4.022728 2.686198 4.594115 2.150697 41 H 4.904802 7.145255 6.286170 9.746350 6.909185 42 H 7.650915 10.058976 9.630204 13.903066 10.613131 43 H 6.517063 8.771324 8.654299 13.588097 9.854640 44 H 3.358176 5.097259 4.952469 9.789602 6.060448 45 H 2.577475 3.928767 3.507336 8.031088 4.422338 46 H 2.771906 4.807031 4.203527 8.591598 5.103948 47 H 2.697651 4.501416 4.416780 9.467873 5.611472 48 H 3.440313 5.716712 5.412978 10.250727 6.539096 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399594 0.000000 24 C 2.788822 2.426251 1.399039 0.000000 25 C 2.414118 2.788950 2.407745 1.386144 0.000000 26 C 8.007215 9.044290 9.000839 7.907614 6.704947 27 C 8.681579 9.584503 9.342079 8.136439 7.060593 28 C 10.064782 10.967923 10.702911 9.477236 8.425673 29 C 10.819753 11.822567 11.684534 10.514422 9.381406 30 C 10.294130 11.397372 11.421851 10.345839 9.123364 31 C 8.937376 10.064947 10.149395 9.123874 7.869106 32 H 7.940557 8.373151 8.097884 7.350053 6.862827 33 H 9.044896 10.002082 10.062585 9.176220 8.129536 34 H 5.095211 5.981301 5.821049 4.711698 3.530121 35 H 6.793316 8.061526 8.386144 7.534921 6.162544 36 H 2.942466 4.261716 5.272144 5.280900 4.280843 37 H 1.084442 2.133513 3.385779 3.873022 3.401682 38 H 2.147062 1.083880 2.157194 3.407926 3.872802 39 H 3.872797 3.408045 2.156647 1.083983 2.147727 40 H 3.395356 3.872502 3.390963 2.142648 1.083568 41 H 8.242534 9.030547 8.656158 7.397778 6.423738 42 H 11.897819 12.889526 12.723566 11.533854 10.422710 43 H 11.020892 12.176299 12.284229 11.254651 9.999468 44 H 6.997888 8.150274 8.470782 7.718391 6.494103 45 H 5.340842 6.428891 6.725099 6.024357 4.850992 46 H 6.462684 7.449707 7.320128 6.160229 4.928821 47 H 6.816864 7.974146 8.116922 7.144174 5.828000 48 H 7.844635 8.946794 8.938926 7.825446 6.543308 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405826 1.385357 0.000000 29 C 2.824979 2.428802 1.385002 0.000000 30 C 2.442932 2.786016 2.380959 1.390393 0.000000 31 C 1.394848 2.378991 2.720677 2.393948 1.384267 32 H 5.566432 5.501237 6.282340 7.051095 7.103116 33 H 3.044425 3.530680 3.905643 3.892764 3.446419 34 H 3.197002 3.608912 4.993356 5.876921 5.635230 35 H 2.757782 4.039513 4.998058 5.054791 4.098628 36 H 7.296787 8.317065 9.605694 10.030745 9.208131 37 H 8.305140 9.120125 10.488814 11.129302 10.479375 38 H 10.015595 10.600580 11.984829 12.809289 12.338371 39 H 8.135195 8.179714 9.467662 10.597749 10.570714 40 H 5.900418 6.141323 7.484781 8.489536 8.322547 41 H 2.145856 1.081631 2.146145 3.402925 3.867542 42 H 3.907951 3.404624 2.147424 1.083161 2.162385 43 H 3.410004 3.868925 3.377561 2.162374 1.083405 44 H 2.750408 3.989940 4.925053 4.983945 4.055798 45 H 3.461274 4.469516 5.690285 6.121059 5.429977 46 H 3.332298 3.678557 4.771516 5.477261 5.249479 47 H 4.010716 4.743423 5.667710 5.991333 5.427231 48 H 2.669062 3.205899 3.957425 4.272370 3.877594 31 32 33 34 35 31 C 0.000000 32 H 6.408725 0.000000 33 H 2.986091 4.162226 0.000000 34 H 4.435172 5.011592 4.928163 0.000000 35 H 2.823003 7.125850 4.723342 3.494289 0.000000 36 H 7.844656 8.822998 8.540801 5.240513 5.211919 37 H 9.100617 8.398278 9.218080 5.625621 6.805913 38 H 10.991389 9.119083 10.834684 7.001994 8.928472 39 H 9.425036 7.398518 9.454797 4.997724 8.072642 40 H 7.126174 6.511250 7.555639 2.755227 5.623723 41 H 3.366938 5.159866 4.110189 3.168712 4.522136 42 H 3.386794 7.810859 4.654849 6.930235 6.062205 43 H 2.135492 7.896252 3.966888 6.556840 4.571224 44 H 2.819143 5.160319 2.701109 3.632114 2.565227 45 H 4.112868 4.601985 3.798841 2.537925 3.069138 46 H 4.259536 7.385412 6.174167 2.652003 3.061312 47 H 4.433985 8.583907 6.759105 3.894372 2.513408 48 H 3.078284 7.834849 5.639264 3.746511 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726991 2.457841 0.000000 39 H 6.291337 4.956961 4.302721 0.000000 40 H 4.746942 4.297691 4.956362 2.472525 0.000000 41 H 8.220993 8.792627 10.068930 7.338527 5.459742 42 H 11.094693 12.212384 13.880726 11.576492 9.511175 43 H 9.717283 11.122347 13.085474 11.532003 9.240279 44 H 5.987546 7.001015 8.946687 8.243006 6.075916 45 H 4.834463 5.445870 7.241081 6.599192 4.560129 46 H 5.817942 6.900226 8.476825 6.381474 4.041232 47 H 5.393413 7.007551 8.908237 7.555187 5.157014 48 H 6.714527 8.126199 9.937433 8.086700 5.700787 41 42 43 44 45 41 H 0.000000 42 H 4.287753 0.000000 43 H 4.950533 2.518987 0.000000 44 H 4.472594 5.980800 4.535737 0.000000 45 H 4.538877 7.176183 6.086070 1.772229 0.000000 46 H 3.518042 6.437375 6.084054 4.762072 4.409477 47 H 4.912153 6.911062 6.007887 4.909464 4.851829 48 H 3.563627 5.173828 4.576087 4.425091 4.755271 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774409 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729819 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5165840489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4741296213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000013 -0.000028 0.000016 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3041 2471. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003539 0.000002628 0.000000669 2 9 -0.000001801 0.000003158 -0.000000826 3 9 -0.000004948 0.000000988 0.000002010 4 8 -0.000005830 0.000007663 -0.000005794 5 7 0.000007230 -0.000007963 0.000003149 6 7 -0.000007184 0.000001740 -0.000006471 7 7 0.000006169 -0.000001095 0.000000586 8 7 0.000003601 -0.000003640 0.000003774 9 7 -0.000000356 -0.000002925 -0.000001826 10 6 0.000002268 -0.000001339 0.000000907 11 6 -0.000000017 0.000002014 0.000002274 12 6 -0.000000775 0.000006425 0.000003411 13 6 0.000006259 -0.000003092 -0.000001757 14 6 -0.000002344 -0.000001971 0.000000888 15 6 0.000000877 0.000001227 -0.000000012 16 6 -0.000007752 0.000003303 -0.000001215 17 6 0.000000922 -0.000001440 0.000001558 18 6 -0.000001440 0.000002807 -0.000002526 19 6 -0.000000360 -0.000002166 -0.000001456 20 6 0.000002198 -0.000002027 0.000000179 21 6 0.000001141 0.000000353 0.000000327 22 6 0.000001822 -0.000002360 -0.000001506 23 6 -0.000000185 -0.000001645 -0.000002391 24 6 0.000001186 -0.000002517 0.000002837 25 6 -0.000004913 -0.000000404 -0.000001022 26 6 0.000000873 -0.000001869 0.000001135 27 6 -0.000005053 0.000000694 0.000004368 28 6 0.000006268 -0.000001706 -0.000004893 29 6 -0.000001188 0.000000539 0.000001496 30 6 -0.000003052 0.000001870 0.000003350 31 6 0.000002893 0.000001602 -0.000000316 32 1 0.000002365 -0.000002214 -0.000001100 33 1 -0.000000207 -0.000001005 -0.000001113 34 1 -0.000000388 -0.000000611 0.000000261 35 1 0.000000561 0.000001193 0.000001489 36 1 0.000000085 0.000001591 -0.000000075 37 1 0.000000025 0.000000283 -0.000000896 38 1 0.000001083 -0.000001554 -0.000000966 39 1 -0.000001614 -0.000001686 -0.000001315 40 1 -0.000001065 -0.000000268 -0.000001372 41 1 -0.000000055 -0.000001305 -0.000000255 42 1 -0.000000677 0.000001208 -0.000000296 43 1 0.000000739 0.000001879 0.000000264 44 1 0.000002219 0.000000378 0.000002898 45 1 0.000004146 -0.000000484 -0.000000177 46 1 -0.000002637 0.000000690 -0.000000210 47 1 -0.000002661 0.000001109 0.000000739 48 1 -0.000001966 0.000001944 0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007963 RMS 0.000002723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010387 RMS 0.000001758 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= 2.02D-09 DEPred=-3.11D-11 R=-6.50D+01 Trust test=-6.50D+01 RLast= 5.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00216 0.00320 0.00339 Eigenvalues --- 0.00771 0.00892 0.01292 0.01504 0.01668 Eigenvalues --- 0.01761 0.01934 0.01985 0.02062 0.02096 Eigenvalues --- 0.02135 0.02146 0.02160 0.02177 0.02202 Eigenvalues --- 0.02216 0.02226 0.02237 0.02242 0.02251 Eigenvalues --- 0.02260 0.02294 0.02310 0.02380 0.02470 Eigenvalues --- 0.02537 0.02703 0.03313 0.04236 0.04538 Eigenvalues --- 0.04630 0.05186 0.05220 0.05439 0.05608 Eigenvalues --- 0.05669 0.05939 0.06292 0.06578 0.06875 Eigenvalues --- 0.07254 0.07693 0.08365 0.09372 0.11379 Eigenvalues --- 0.12757 0.15073 0.15570 0.15721 0.15915 Eigenvalues --- 0.15963 0.15998 0.16002 0.16005 0.16017 Eigenvalues --- 0.16028 0.16057 0.16286 0.17322 0.17891 Eigenvalues --- 0.18865 0.19191 0.20436 0.21546 0.22009 Eigenvalues --- 0.22530 0.22716 0.23201 0.23764 0.23963 Eigenvalues --- 0.24395 0.24541 0.24817 0.24939 0.25008 Eigenvalues --- 0.25440 0.25670 0.25824 0.26618 0.28059 Eigenvalues --- 0.28834 0.29023 0.29711 0.30270 0.31054 Eigenvalues --- 0.32637 0.33169 0.34405 0.34476 0.34534 Eigenvalues --- 0.34596 0.34678 0.34979 0.35298 0.35366 Eigenvalues --- 0.35477 0.35509 0.35561 0.35584 0.35600 Eigenvalues --- 0.35672 0.35836 0.35978 0.36529 0.36853 Eigenvalues --- 0.39544 0.39900 0.40497 0.41337 0.42802 Eigenvalues --- 0.43299 0.43724 0.45812 0.45976 0.46568 Eigenvalues --- 0.47173 0.47363 0.47623 0.47980 0.48178 Eigenvalues --- 0.48387 0.49626 0.49895 0.51441 0.52783 Eigenvalues --- 0.53205 0.53876 0.55595 0.59878 0.60404 Eigenvalues --- 0.63733 0.69320 1.28033 Eigenvalue 1 is 1.55D-08 Eigenvector: D76 D75 D74 D73 D18 1 0.36618 0.33820 0.33067 0.30268 -0.28558 D19 D17 D13 D63 D12 1 -0.28114 -0.22998 0.19307 -0.19198 0.19081 Eigenvalue 2 is 3.10D-06 Eigenvector: D12 D14 D9 D16 D66 1 -0.29579 -0.29321 0.23882 -0.23599 -0.22512 D13 D15 D68 D65 D10 1 -0.21844 -0.21063 -0.20713 -0.18206 -0.16555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.33187121D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00702 -0.01645 0.53592 0.49614 -0.02263 Iteration 1 RMS(Cart)= 0.00008336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27612 0.00000 -0.00002 0.00000 -0.00002 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54050 0.00000 -0.00001 0.00000 -0.00001 2.54048 R5 2.65317 -0.00001 -0.00002 0.00000 -0.00002 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55545 -0.00001 -0.00003 0.00000 -0.00002 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46183 0.00001 0.00001 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93582 0.00000 0.00001 0.00000 0.00001 2.93583 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64513 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00000 -0.00001 2.64379 R40 2.61943 0.00000 0.00001 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 -0.00001 0.00000 -0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 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0.00000 0.00001 3.13913 D87 -3.11573 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13838 0.00000 -0.00002 0.00000 -0.00002 3.13836 D90 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D91 0.00650 0.00000 -0.00001 0.00000 -0.00001 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00001 0.00000 0.00001 3.14122 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 -0.00001 3.14028 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13536 0.00000 -0.00001 0.00000 -0.00001 -3.13538 D99 3.13856 0.00000 0.00001 0.00000 0.00001 3.13858 D100 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00323 D101 -3.10930 0.00000 0.00002 0.00000 0.00002 -3.10928 D102 0.02668 0.00000 0.00002 0.00000 0.00002 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02268 0.00000 -0.00002 0.00000 -0.00002 -0.02270 D106 3.10819 0.00000 -0.00001 0.00000 -0.00002 3.10817 D107 -3.13279 0.00000 -0.00001 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 -0.00001 0.00000 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00351 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00871 0.00000 0.00001 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.970799D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992629 7.926565 6.675252 2 9 0 -2.011088 10.810907 2.836058 3 9 0 2.407501 9.475481 -0.003926 4 8 0 1.073057 8.394029 4.466427 5 7 0 1.118117 11.166430 5.086357 6 7 0 2.147294 10.903177 5.923095 7 7 0 2.707392 12.541330 4.468111 8 7 0 -0.510645 7.358244 6.485543 9 7 0 3.788858 4.284081 11.981128 10 6 0 3.071323 11.752181 5.513530 11 6 0 1.472471 12.138309 4.227557 12 6 0 -0.105275 10.395402 5.143723 13 6 0 -0.064981 9.168794 4.191143 14 6 0 -1.364827 8.317868 4.370489 15 6 0 -1.371787 7.102343 3.432287 16 6 0 -1.498394 7.858198 5.798844 17 6 0 -2.208891 7.235828 8.039390 18 6 0 -0.890380 7.007819 7.764740 19 6 0 2.997767 4.746600 11.270284 20 6 0 0.110309 6.430651 8.681418 21 6 0 -0.108025 6.400585 10.064111 22 6 0 0.833007 5.846136 10.916712 23 6 0 2.017872 5.318560 10.390769 24 6 0 2.251872 5.351251 9.011830 25 6 0 1.301465 5.904515 8.168010 26 6 0 0.059992 9.653245 2.749255 27 6 0 1.185434 9.328300 1.994141 28 6 0 1.309453 9.803719 0.698835 29 6 0 0.347718 10.603855 0.104631 30 6 0 -0.780731 10.934328 0.846648 31 6 0 -0.903035 10.458090 2.140647 32 1 0 4.039978 11.808519 5.989565 33 1 0 0.808478 12.516388 3.463597 34 1 0 0.910463 7.951924 5.318868 35 1 0 -2.220215 8.954509 4.134090 36 1 0 -2.757278 7.022126 8.944641 37 1 0 -1.011295 6.828111 10.485229 38 1 0 0.658480 5.828275 11.986299 39 1 0 3.170997 4.942997 8.607410 40 1 0 1.476645 5.926374 7.098919 41 1 0 1.959997 8.709518 2.426678 42 1 0 0.479581 10.958430 -0.910322 43 1 0 -1.565109 11.557129 0.433567 44 1 0 -0.945447 11.045533 4.897732 45 1 0 -0.212809 10.060184 6.175682 46 1 0 -0.491222 6.482454 3.613343 47 1 0 -2.267182 6.499177 3.598982 48 1 0 -1.363639 7.424536 2.388638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901250 0.000000 3 F 8.727654 5.419668 0.000000 4 O 4.650509 4.243978 4.788980 0.000000 5 N 5.469876 3.870680 5.516593 2.841224 0.000000 6 N 5.987050 5.179812 6.102098 3.093814 1.352271 7 N 7.658835 5.284128 5.430330 4.457707 2.190518 8 N 2.553277 5.243181 7.423710 2.767272 4.371827 9 N 9.349256 12.644016 13.133937 8.985432 10.101359 10 C 7.263364 5.821147 6.005526 4.045575 2.083409 11 C 6.608110 3.979127 5.086293 3.773092 1.344489 12 C 4.096041 3.021603 5.801602 2.419233 1.447226 13 C 4.035474 2.884462 4.879122 1.403984 2.488309 14 C 2.848647 2.997895 5.891182 2.440960 3.846009 15 C 3.717969 3.810203 5.632260 2.952145 5.045035 16 C 1.733639 4.214195 7.179398 2.945303 4.277636 17 C 1.718208 6.316247 9.540547 4.987853 5.936246 18 C 2.539790 6.325454 8.793039 4.081120 5.338712 19 C 8.192152 11.532589 12.240038 7.956175 9.109789 20 C 3.986313 7.606261 9.485952 4.748462 6.030568 21 C 4.704670 8.678556 10.823503 6.058287 6.999624 22 C 6.078953 9.901252 11.615141 6.939421 7.898092 23 C 6.761057 10.172122 11.201852 6.741589 7.946316 24 C 6.292586 9.280131 9.915510 5.595426 7.107112 25 C 4.975567 7.967145 8.986415 4.466718 6.100652 26 C 5.264348 2.374255 3.622486 2.358093 2.978490 27 C 6.429142 3.622803 2.346781 2.645314 3.597924 28 C 7.599288 4.075310 1.344366 4.029622 4.598254 29 C 7.842121 3.614904 2.351110 4.943148 5.072238 30 C 6.921832 2.342385 3.607843 4.795044 4.651304 31 C 5.598005 1.354938 4.065017 3.684365 3.641979 32 H 8.062091 6.896031 6.635509 4.772978 3.124954 33 H 6.769757 3.354463 4.881363 4.250825 2.133451 34 H 4.132136 4.782634 5.735371 0.973935 3.229587 35 H 2.847946 2.274826 6.229794 3.357116 4.116293 36 H 2.454288 7.226786 10.619357 6.050454 6.861509 37 H 4.432630 8.681708 11.345444 6.559162 7.245911 38 H 6.777953 10.755469 12.654117 7.956346 8.735924 39 H 7.115139 9.725990 9.761221 5.784351 7.439305 40 H 4.914740 7.361720 7.994564 3.630733 5.624690 41 H 6.572054 4.511424 2.587430 2.246501 3.717401 42 H 8.876338 4.501173 2.595682 5.986467 6.034165 43 H 7.360532 2.554938 4.506250 5.764467 5.385239 44 H 4.132613 2.332624 6.142766 3.360187 2.075691 45 H 3.539676 3.866585 6.737614 2.711287 2.044938 46 H 4.209249 4.652921 5.517739 2.613205 5.167144 47 H 3.468017 4.386188 6.609991 3.937019 5.954476 48 H 4.613101 3.476620 4.914492 3.345835 5.238185 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466266 6.425743 0.000000 9 N 9.121783 11.215933 7.624806 0.000000 10 C 1.319994 1.359449 5.751695 9.905413 0.000000 11 C 2.203585 1.321106 5.646261 11.277074 2.087857 12 C 2.437072 3.601743 3.345016 9.963063 3.473958 13 C 3.301803 4.374558 2.956514 9.969772 4.273055 14 C 4.629190 5.867719 2.474663 10.037616 5.725424 15 C 5.747555 6.877151 3.182675 10.375815 6.759719 16 C 4.751670 6.433599 1.302750 8.885381 6.010559 17 C 6.074907 8.066735 2.305095 7.760354 7.393110 18 C 5.271900 7.377768 1.379617 6.862357 6.578146 19 C 8.198730 10.349477 6.482545 1.159762 9.067734 20 C 5.635702 7.863663 2.463308 5.387724 6.864532 21 C 6.519801 8.772145 3.726307 4.831174 7.710747 22 C 7.227532 9.482794 4.871051 3.508569 8.311787 23 C 7.152958 9.365988 5.079814 2.595338 8.141788 24 C 6.354140 8.517635 4.247547 3.509688 7.340403 25 C 5.544519 7.727431 2.868409 4.832473 6.661371 26 C 3.999052 4.278344 4.421821 11.311933 4.595092 27 C 4.340748 4.331333 5.189460 11.487466 4.670962 28 C 5.404043 4.863763 6.540573 12.802499 5.484705 29 C 6.097753 5.325583 7.210188 13.886403 6.163836 30 C 5.860427 5.278679 6.682698 13.750766 6.106307 31 C 4.879501 4.774114 5.351742 12.528660 5.370898 32 H 2.099124 2.151190 6.384287 9.621801 1.080776 33 H 3.231719 2.148382 6.121984 12.214822 3.147492 34 H 3.256491 5.001538 1.932132 8.131663 4.375976 35 H 5.106170 6.103946 3.316628 10.931508 6.142491 36 H 6.946015 8.964572 3.347760 7.718099 8.253396 37 H 6.884468 9.092590 4.065609 5.634827 8.101359 38 H 8.045721 10.285246 5.828034 3.490534 9.100067 39 H 6.616439 8.665067 4.887764 3.492548 7.479774 40 H 5.157605 7.224509 2.525036 5.646187 6.244717 41 H 4.131846 4.405545 4.940080 10.687223 4.474539 42 H 7.034195 6.032931 8.284968 14.889181 6.972305 43 H 6.659167 5.958226 7.441031 14.659753 6.880448 44 H 3.261393 3.970543 4.038105 10.876828 4.124682 45 H 2.518833 4.195170 2.735909 9.114818 3.753241 46 H 5.642651 6.904472 3.002818 9.652552 6.638710 47 H 6.654645 7.874603 3.486495 10.575569 7.730406 48 H 6.076181 6.861420 4.185286 11.332544 6.939910 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344115 1.553576 0.000000 14 C 4.760931 2.549610 1.563918 0.000000 15 C 5.838083 3.921391 2.560044 1.535504 0.000000 16 C 5.441905 2.967721 2.521316 1.506431 2.487557 17 C 7.219198 4.774201 4.810583 3.917153 4.684438 18 C 6.664582 4.354520 4.256958 3.669097 4.360142 19 C 10.322979 8.892277 8.891032 8.910295 9.277754 20 C 7.366799 5.317990 5.262197 4.931706 5.495558 21 C 8.335755 6.337885 6.492810 6.137822 6.787536 22 C 9.205713 7.409696 7.555112 7.334369 7.902898 23 C 9.208237 7.603524 7.589331 7.528763 7.943057 24 C 8.340317 6.779517 6.571184 6.589641 6.879573 25 C 7.376761 5.594042 5.323360 5.230158 5.568496 26 C 3.218076 2.512287 1.526221 2.538058 3.003935 27 C 3.600929 3.567142 2.532943 3.629302 3.682733 28 C 4.234237 4.701975 3.806365 4.779181 4.685962 29 C 4.540720 5.063704 4.350782 5.133819 5.127434 30 C 4.237574 4.383096 3.849033 4.427695 4.660363 31 C 3.580693 3.107864 2.563037 3.125060 3.626169 32 H 3.131378 4.460434 5.201266 6.634605 7.614130 33 H 1.080494 2.855932 3.535342 4.813864 5.836645 34 H 4.362640 2.651978 1.924585 2.492044 3.080526 35 H 4.876602 2.751091 2.166611 1.092193 2.154734 36 H 8.143524 5.732285 5.869616 4.953860 5.684371 37 H 8.574716 6.486765 6.781579 6.303523 7.067471 38 H 10.033802 8.262132 8.511575 8.263922 8.883488 39 H 8.593056 7.242915 6.916092 7.065052 7.216756 40 H 6.843454 5.128106 4.620071 4.608420 4.789640 41 H 3.903518 3.806558 2.724850 3.871207 3.833411 42 H 5.364302 6.108233 5.433626 6.185578 6.095508 43 H 4.894795 5.066191 4.698288 5.102184 5.373529 44 H 2.736718 1.090445 2.190123 2.809630 4.228243 45 H 3.309677 1.090355 2.180556 2.760713 4.197413 46 H 6.018475 4.219263 2.780640 2.169147 1.091988 47 H 6.795581 4.715998 3.511011 2.171889 1.092396 48 H 5.800414 4.242643 2.824531 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735255 6.613941 5.702599 0.000000 20 C 3.596533 2.537557 1.474720 4.227963 0.000000 21 C 4.717019 3.034924 2.503581 3.719740 1.400147 22 C 5.972972 4.411731 3.775512 2.453605 2.420845 23 C 6.316619 5.202925 4.267031 1.435576 2.792387 24 C 5.538281 4.939198 3.764730 2.454094 2.420861 25 C 4.155604 3.756533 2.486783 3.720525 1.399736 26 C 3.866620 6.243177 5.749485 10.262242 6.751163 27 C 4.882612 7.241886 6.556939 10.503493 7.366949 28 C 6.138334 8.535605 7.910963 11.839780 8.748553 29 C 6.585653 8.991121 8.552289 12.884177 9.541136 30 C 5.873828 8.213043 7.955470 12.697134 9.080786 31 C 4.527284 6.847146 6.598103 11.453718 7.747827 32 H 6.805511 8.009972 7.106786 8.879353 7.183999 33 H 5.698576 7.610960 7.192377 11.229736 8.046695 34 H 2.457998 4.200524 3.180670 7.074623 3.776409 35 H 2.119983 4.266775 4.328936 9.790766 5.699070 36 H 3.489963 1.079758 2.208547 6.611141 2.939759 37 H 4.822919 2.753651 2.729097 4.584930 2.160949 38 H 6.859832 5.077510 4.648854 2.674876 3.403760 39 H 6.179778 5.875620 4.633397 2.675720 3.403881 40 H 3.777962 4.022727 2.686196 4.594123 2.150692 41 H 4.904764 7.145202 6.286122 9.746335 6.909150 42 H 7.650930 10.058975 9.630204 13.903066 10.613134 43 H 6.517111 8.771354 8.654339 13.588141 9.854687 44 H 3.358103 5.097073 4.952363 9.789531 6.060366 45 H 2.577495 3.928707 3.507299 8.030999 4.422288 46 H 2.771909 4.807062 4.203502 8.591564 5.103911 47 H 2.697659 4.501475 4.416769 9.467845 5.611445 48 H 3.440309 5.716735 5.412957 10.250700 6.539068 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414114 2.788947 2.407746 1.386148 0.000000 26 C 8.007193 9.044279 9.000863 7.907675 6.705008 27 C 8.681530 9.584464 9.342074 8.136472 7.060626 28 C 10.064739 10.967884 10.702902 9.477263 8.425701 29 C 10.819724 11.822542 11.684537 10.514459 9.381446 30 C 10.294124 11.397370 11.421877 10.345899 9.123426 31 C 8.937375 10.064954 10.149434 9.123947 7.869180 32 H 7.940630 8.373259 8.098092 7.350355 6.863115 33 H 9.044878 10.002089 10.062658 9.176354 8.129662 34 H 5.095224 5.981321 5.821095 4.711777 3.530210 35 H 6.793308 8.061521 8.386152 7.534944 6.162565 36 H 2.942460 4.261709 5.272142 5.280902 4.280842 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147062 1.083879 2.157190 3.407920 3.872799 39 H 3.872793 3.408040 2.156644 1.083982 2.147729 40 H 3.395353 3.872500 3.390965 2.142655 1.083569 41 H 8.242467 9.030489 8.656136 7.397795 6.423752 42 H 11.897790 12.889499 12.723566 11.533887 10.422747 43 H 11.020908 12.176318 12.284274 11.254726 9.999545 44 H 6.997735 8.150138 8.470711 7.718387 6.494105 45 H 5.340742 6.428787 6.725021 6.024320 4.850978 46 H 6.462658 7.449677 7.320089 6.160182 4.928766 47 H 6.816860 7.974134 8.116891 7.144124 5.827940 48 H 7.844612 8.946768 8.938896 7.825414 6.543270 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393949 1.384266 32 H 5.566427 5.501211 6.282262 7.050989 7.103030 33 H 3.044356 3.530624 3.905568 3.892652 3.446291 34 H 3.196983 3.608854 4.993300 5.876877 5.635212 35 H 2.757778 4.039497 4.998068 5.054815 4.098667 36 H 7.296753 8.317023 9.605669 10.030731 9.208124 37 H 8.305078 9.120040 10.488738 11.129239 10.479333 38 H 10.015566 10.600523 11.984772 12.809246 12.338352 39 H 8.135279 8.179773 9.467710 10.597805 10.570791 40 H 5.900512 6.141389 7.484840 8.489604 8.322634 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750513 3.990035 4.925182 4.984092 4.055956 45 H 3.461274 4.469454 5.690247 6.121064 5.430033 46 H 3.332327 3.678564 4.771540 5.477302 5.249534 47 H 4.010725 4.743417 5.667730 5.991375 5.427287 48 H 2.669066 3.205888 3.957444 4.272412 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408683 0.000000 33 H 2.985978 4.162234 0.000000 34 H 4.435170 5.011689 4.928161 0.000000 35 H 2.823036 7.125881 4.723296 3.494284 0.000000 36 H 7.844642 8.822967 8.540690 5.240523 5.211904 37 H 9.100578 8.398263 9.217992 5.625602 6.805881 38 H 10.991378 9.119138 10.834658 7.002001 8.928461 39 H 9.425128 7.398895 9.454976 4.997816 8.072670 40 H 7.126275 6.511603 7.555812 2.755358 5.623752 41 H 3.366938 5.159873 4.110166 3.168632 4.522106 42 H 3.386794 7.810731 4.654737 6.930190 6.062234 43 H 2.135497 7.896158 3.966758 6.556838 4.571287 44 H 2.819292 5.160302 2.701187 3.632103 2.565260 45 H 4.112937 4.601903 3.798864 2.537840 3.069250 46 H 4.259591 7.385471 6.174141 2.651957 3.061315 47 H 4.434031 8.583954 6.759056 3.894343 2.513404 48 H 3.078329 7.834862 5.639201 3.746455 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336559 0.000000 38 H 4.726983 2.457852 0.000000 39 H 6.291339 4.956957 4.302714 0.000000 40 H 4.746943 4.297682 4.956360 2.472531 0.000000 41 H 8.220937 8.792525 10.068855 7.338573 5.459794 42 H 11.094685 12.212322 13.880681 11.576544 9.511238 43 H 9.717299 11.122330 13.085478 11.532093 9.240378 44 H 5.987321 7.000793 8.946516 8.243044 6.075981 45 H 4.834383 5.445739 7.240958 6.599170 4.560154 46 H 5.817988 6.900200 8.476801 6.381417 4.041158 47 H 5.393490 7.007556 8.908237 7.555120 5.156927 48 H 6.714562 8.126171 9.937410 8.086661 5.700741 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472659 5.980951 4.535910 0.000000 45 H 4.538767 7.176189 6.086168 1.772238 0.000000 46 H 3.518020 6.437419 6.084122 4.762107 4.409450 47 H 4.912122 6.911112 6.007964 4.909489 4.851866 48 H 3.563591 5.173877 4.576158 4.425162 4.755287 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320480 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5165162309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4740616415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000026 0.000029 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2835 1536. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000037 0.000001668 0.000000915 2 9 0.000000337 0.000001663 0.000001273 3 9 -0.000001455 -0.000000222 -0.000000438 4 8 -0.000000471 -0.000000302 -0.000000790 5 7 0.000001599 -0.000000618 0.000000329 6 7 0.000001275 -0.000001042 -0.000000659 7 7 0.000001931 -0.000000782 0.000000130 8 7 -0.000000103 0.000000371 0.000000673 9 7 -0.000000084 -0.000003132 -0.000001802 10 6 0.000001856 -0.000001741 -0.000000302 11 6 0.000001639 -0.000000665 -0.000000108 12 6 0.000000719 0.000000828 0.000000907 13 6 0.000000456 0.000000199 0.000000519 14 6 -0.000000692 0.000001197 0.000000347 15 6 -0.000001528 0.000001391 0.000000193 16 6 -0.000000677 0.000001233 0.000000411 17 6 0.000000195 0.000000905 0.000000726 18 6 -0.000000247 0.000000300 -0.000000068 19 6 -0.000000284 -0.000002374 -0.000001776 20 6 -0.000000159 -0.000000377 -0.000000164 21 6 0.000000222 -0.000000428 0.000000104 22 6 0.000000262 -0.000001215 -0.000000419 23 6 -0.000000031 -0.000001823 -0.000001082 24 6 -0.000000423 -0.000001716 -0.000001304 25 6 -0.000000264 -0.000001225 -0.000000983 26 6 -0.000000366 0.000000661 0.000000391 27 6 -0.000000909 0.000000141 0.000000011 28 6 -0.000000402 0.000000148 -0.000000318 29 6 -0.000000986 0.000000900 0.000000321 30 6 -0.000000270 0.000001450 0.000000898 31 6 0.000000324 0.000001335 0.000000740 32 1 0.000002040 -0.000002164 -0.000000690 33 1 0.000001481 0.000000015 0.000000368 34 1 -0.000000478 -0.000000240 -0.000000397 35 1 -0.000000288 0.000001589 0.000000942 36 1 0.000000476 0.000001098 0.000000708 37 1 0.000000822 -0.000000143 0.000000125 38 1 0.000000682 -0.000001315 -0.000000538 39 1 -0.000000887 -0.000002129 -0.000001617 40 1 -0.000000891 -0.000000910 -0.000000758 41 1 -0.000000897 -0.000000457 -0.000000475 42 1 -0.000000794 0.000001014 0.000000337 43 1 0.000000010 0.000001927 0.000001185 44 1 0.000001406 0.000000743 0.000000842 45 1 0.000000869 0.000000235 0.000000408 46 1 -0.000001665 0.000000708 -0.000000043 47 1 -0.000001712 0.000001852 0.000000529 48 1 -0.000001675 0.000001450 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000577 RMS 0.000000132 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.96D-09 DEPred=-1.97D-09 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00269 0.00616 0.00698 Eigenvalues --- 0.00809 0.01152 0.01328 0.01557 0.01645 Eigenvalues --- 0.01786 0.01948 0.01994 0.02038 0.02111 Eigenvalues --- 0.02150 0.02164 0.02175 0.02194 0.02200 Eigenvalues --- 0.02214 0.02231 0.02239 0.02248 0.02259 Eigenvalues --- 0.02285 0.02289 0.02345 0.02420 0.02478 Eigenvalues --- 0.02697 0.03150 0.03761 0.04254 0.04642 Eigenvalues --- 0.04991 0.05224 0.05504 0.05516 0.05706 Eigenvalues --- 0.05764 0.06119 0.06433 0.06736 0.07138 Eigenvalues --- 0.07815 0.08432 0.09326 0.09647 0.11423 Eigenvalues --- 0.12679 0.14539 0.14890 0.15805 0.15876 Eigenvalues --- 0.15927 0.15972 0.15993 0.16007 0.16011 Eigenvalues --- 0.16015 0.16040 0.16067 0.17068 0.18269 Eigenvalues --- 0.18959 0.20089 0.20407 0.21412 0.21966 Eigenvalues --- 0.22534 0.22831 0.23143 0.23459 0.23715 Eigenvalues --- 0.24459 0.24520 0.24838 0.24987 0.25006 Eigenvalues --- 0.25571 0.25793 0.26527 0.26874 0.27296 Eigenvalues --- 0.28881 0.29345 0.30269 0.30596 0.30885 Eigenvalues --- 0.32885 0.33246 0.34431 0.34518 0.34558 Eigenvalues --- 0.34647 0.34686 0.34915 0.35196 0.35433 Eigenvalues --- 0.35465 0.35506 0.35523 0.35579 0.35600 Eigenvalues --- 0.35709 0.35984 0.36022 0.36569 0.37621 Eigenvalues --- 0.39232 0.39424 0.40788 0.42320 0.42896 Eigenvalues --- 0.43279 0.43750 0.45609 0.45849 0.46330 Eigenvalues --- 0.46790 0.47136 0.47495 0.47738 0.48091 Eigenvalues --- 0.48262 0.49099 0.49621 0.51773 0.52865 Eigenvalues --- 0.53189 0.53910 0.55754 0.59998 0.62806 Eigenvalues --- 0.65198 0.67394 1.28068 Eigenvalue 1 is 1.20D-07 Eigenvector: D65 D67 D63 D66 D73 1 -0.37025 -0.35123 -0.32588 -0.27184 0.25879 D68 D75 D64 D74 D76 1 -0.25283 0.24546 -0.22748 0.21226 0.19892 Eigenvalue 2 is 8.07D-06 Eigenvector: D36 D33 D30 D37 D38 1 0.28667 0.26356 0.26002 0.24732 0.23886 D7 D34 D31 D35 D32 1 0.23144 0.22421 0.22066 0.21575 0.21221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-9.45426582D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.03394 0.00431 0.43560 0.73970 -0.14567 Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85946 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92940 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00001 0.00001 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 -0.00001 1.94379 A28 1.92672 0.00000 0.00000 0.00001 0.00001 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00001 0.00001 1.92866 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10203 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12787 0.00000 -0.00001 -0.00001 -0.00001 3.12785 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11272 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25626 0.00000 0.00000 0.00002 0.00002 1.25628 D6 -0.85779 0.00000 -0.00001 0.00003 0.00003 -0.85777 D7 -2.95840 0.00000 0.00000 0.00003 0.00003 -2.95837 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08612 0.00000 0.00001 0.00002 0.00003 3.08615 D10 -0.00647 0.00000 -0.00001 0.00000 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14114 D12 -3.08073 0.00000 -0.00001 -0.00002 -0.00003 -3.08076 D13 0.06779 0.00000 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0.00000 2.04270 D51 -1.06643 0.00000 0.00000 0.00000 0.00000 -1.06643 D52 -2.13163 0.00000 0.00000 0.00000 0.00000 -2.13163 D53 1.04243 0.00000 0.00000 -0.00001 0.00000 1.04242 D54 1.00612 0.00000 0.00000 0.00001 0.00001 1.00613 D55 3.10286 0.00000 0.00000 0.00000 0.00000 3.10287 D56 -1.08934 0.00000 0.00000 0.00001 0.00001 -1.08934 D57 -1.13242 0.00000 0.00000 0.00000 0.00001 -1.13242 D58 0.96432 0.00000 0.00000 0.00000 0.00000 0.96432 D59 3.05529 0.00000 0.00000 0.00000 0.00000 3.05530 D60 3.08406 0.00000 0.00000 0.00001 0.00001 3.08407 D61 -1.10239 0.00000 0.00000 0.00000 0.00000 -1.10238 D62 0.98859 0.00000 0.00000 0.00001 0.00001 0.98860 D63 2.36917 0.00000 0.00001 0.00002 0.00003 2.36920 D64 -0.78761 0.00000 0.00001 0.00002 0.00002 -0.78759 D65 -1.76536 0.00000 0.00001 0.00002 0.00003 -1.76533 D66 1.36105 0.00000 0.00001 0.00001 0.00002 1.36107 D67 0.30915 0.00000 0.00001 0.00002 0.00003 0.30918 D68 -2.84762 0.00000 0.00001 0.00001 0.00002 -2.84761 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10413 D72 -0.02658 0.00000 0.00000 0.00001 0.00001 -0.02657 D73 2.83220 0.00000 -0.00002 -0.00002 -0.00003 2.83216 D74 -0.30738 0.00000 -0.00002 -0.00003 -0.00004 -0.30742 D75 -0.32079 0.00000 -0.00002 -0.00002 -0.00004 -0.32083 D76 2.82283 0.00000 -0.00002 -0.00003 -0.00005 2.82278 D77 3.13211 0.00000 0.00000 -0.00001 -0.00001 3.13210 D78 -0.02833 0.00000 0.00000 -0.00001 -0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13574 0.00000 0.00000 0.00001 0.00001 -3.13573 D82 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 -0.00001 0.00000 -0.00193 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.973235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992634 7.926535 6.675249 2 9 0 -2.011068 10.810914 2.836066 3 9 0 2.407499 9.475444 -0.003931 4 8 0 1.073064 8.394024 4.466435 5 7 0 1.118128 11.166459 5.086334 6 7 0 2.147324 10.903239 5.923059 7 7 0 2.707345 12.541413 4.468069 8 7 0 -0.510641 7.358262 6.485559 9 7 0 3.788826 4.284019 11.981134 10 6 0 3.071317 11.752277 5.513482 11 6 0 1.472436 12.138348 4.227528 12 6 0 -0.105253 10.395410 5.143734 13 6 0 -0.064967 9.168800 4.191153 14 6 0 -1.364819 8.317885 4.370502 15 6 0 -1.371784 7.102363 3.432296 16 6 0 -1.498393 7.858208 5.798855 17 6 0 -2.208897 7.235793 8.039388 18 6 0 -0.890379 7.007811 7.764748 19 6 0 2.997743 4.746553 11.270291 20 6 0 0.110311 6.430642 8.681428 21 6 0 -0.108019 6.400590 10.064123 22 6 0 0.833007 5.846131 10.916723 23 6 0 2.017859 5.318529 10.390777 24 6 0 2.251857 5.351206 9.011838 25 6 0 1.301458 5.904481 8.168017 26 6 0 0.060006 9.653244 2.749262 27 6 0 1.185442 9.328286 1.994143 28 6 0 1.309457 9.803695 0.698833 29 6 0 0.347724 10.603834 0.104628 30 6 0 -0.780717 10.934320 0.846651 31 6 0 -0.903020 10.458090 2.140652 32 1 0 4.039977 11.808650 5.989502 33 1 0 0.808421 12.516404 3.463574 34 1 0 0.910447 7.951907 5.318865 35 1 0 -2.220204 8.954531 4.134103 36 1 0 -2.757287 7.022069 8.944632 37 1 0 -1.011281 6.828136 10.485240 38 1 0 0.658484 5.828279 11.986310 39 1 0 3.170972 4.942930 8.607416 40 1 0 1.476634 5.926328 7.098925 41 1 0 1.960004 8.709502 2.426679 42 1 0 0.479581 10.958403 -0.910328 43 1 0 -1.565093 11.557123 0.433568 44 1 0 -0.945440 11.045527 4.897763 45 1 0 -0.212753 10.060192 6.175696 46 1 0 -0.491225 6.482466 3.613358 47 1 0 -2.267184 6.499203 3.598984 48 1 0 -1.363627 7.424552 2.388645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901269 0.000000 3 F 8.727657 5.419668 0.000000 4 O 4.650516 4.243976 4.788984 0.000000 5 N 5.469928 3.870658 5.516594 2.841250 0.000000 6 N 5.987129 5.179795 6.102090 3.093856 1.352271 7 N 7.658883 5.284078 5.430365 4.457770 2.190516 8 N 2.553273 5.243175 7.423711 2.767270 4.371851 9 N 9.349253 12.644026 13.133954 8.985444 10.101429 10 C 7.263436 5.821113 6.005536 4.045638 2.083407 11 C 6.608143 3.979077 5.086319 3.773134 1.344490 12 C 4.096077 3.021607 5.801613 2.419237 1.447230 13 C 4.035491 2.884460 4.879124 1.403984 2.488313 14 C 2.848648 2.997887 5.891179 2.440957 3.846012 15 C 3.717951 3.810186 5.632242 2.952137 5.045035 16 C 1.733635 4.214194 7.179399 2.945306 4.277662 17 C 1.718209 6.316264 9.540552 4.987861 5.936308 18 C 2.539791 6.325460 8.793043 4.081123 5.338760 19 C 8.192150 11.532598 12.240053 7.956185 9.109855 20 C 3.986316 7.606266 9.485956 4.748465 6.030618 21 C 4.704676 8.678557 10.823506 6.058287 6.999666 22 C 6.078956 9.901255 11.615146 6.939423 7.898140 23 C 6.761057 10.172129 11.201863 6.741598 7.946378 24 C 6.292587 9.280145 9.915526 5.595442 7.107185 25 C 4.975569 7.967159 8.986426 4.466732 6.100721 26 C 5.264362 2.374254 3.622486 2.358093 2.978481 27 C 6.429151 3.622802 2.346780 2.645318 3.597924 28 C 7.599294 4.075309 1.344367 4.029626 4.598250 29 C 7.842129 3.614905 2.351111 4.943151 5.072225 30 C 6.921842 2.342384 3.607843 4.795044 4.651281 31 C 5.598020 1.354937 4.065017 3.684365 3.641960 32 H 8.062176 6.895998 6.635516 4.773047 3.124952 33 H 6.769769 3.354398 4.881401 4.250857 2.133453 34 H 4.132126 4.782621 5.735372 0.973934 3.229636 35 H 2.847955 2.274817 6.229793 3.357116 4.116288 36 H 2.454291 7.226808 10.619361 6.050461 6.861579 37 H 4.432637 8.681703 11.345440 6.559154 7.245937 38 H 6.777958 10.755470 12.654121 7.956346 8.735966 39 H 7.115139 9.726009 9.761243 5.784374 7.439388 40 H 4.914741 7.361740 7.994580 3.630757 5.624768 41 H 6.572062 4.511423 2.587429 2.246507 3.717413 42 H 8.876343 4.501172 2.595686 5.986471 6.034152 43 H 7.360545 2.554940 4.506249 5.764468 5.385214 44 H 4.132623 2.332638 6.142798 3.360189 2.075692 45 H 3.539743 3.866607 6.737615 2.711275 2.044940 46 H 4.209223 4.652909 5.517726 2.613196 5.167153 47 H 3.467991 4.386170 6.609968 3.937013 5.954480 48 H 4.613093 3.476609 4.914466 3.345826 5.238178 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466324 6.425789 0.000000 9 N 9.121890 11.216073 7.624810 0.000000 10 C 1.319994 1.359448 5.751759 9.905565 0.000000 11 C 2.203587 1.321106 5.646285 11.277170 2.087857 12 C 2.437076 3.601744 3.345011 9.963081 3.473960 13 C 3.301818 4.374576 2.956514 9.969785 4.273076 14 C 4.629215 5.867727 2.474664 10.037622 5.725447 15 C 5.747580 6.877164 3.182683 10.375818 6.759747 16 C 4.751725 6.433633 1.302751 8.885386 6.010612 17 C 6.075004 8.066806 2.305093 7.760349 7.393206 18 C 5.271984 7.377836 1.379616 6.862355 6.578237 19 C 8.198834 10.349609 6.482549 1.159762 9.067879 20 C 5.635791 7.863746 2.463311 5.387720 6.864637 21 C 6.519879 8.772218 3.726306 4.831171 7.710841 22 C 7.227617 9.482884 4.871051 3.508565 8.311896 23 C 7.153059 9.366105 5.079819 2.595336 8.141923 24 C 6.354254 8.517768 4.247558 3.509684 7.340553 25 C 5.544629 7.727548 2.868422 4.832469 6.661508 26 C 3.999046 4.278344 4.421821 11.311947 4.595089 27 C 4.340746 4.331361 5.189462 11.487482 4.670975 28 C 5.404031 4.863777 6.540574 12.802516 5.484703 29 C 6.097733 5.325565 7.210189 13.886420 6.163812 30 C 5.860402 5.278636 6.682696 13.750780 6.106270 31 C 4.879484 4.774080 5.351740 12.528674 5.370871 32 H 2.099124 2.151188 6.384368 9.621995 1.080776 33 H 3.231722 2.148382 6.121989 12.214901 3.147492 34 H 3.256574 5.001626 1.932119 8.131685 4.376077 35 H 5.106185 6.103933 3.316629 10.931515 6.142496 36 H 6.946120 8.964651 3.347757 7.718086 8.253501 37 H 6.884529 9.092638 4.065602 5.634825 8.101429 38 H 8.045799 10.285327 5.828033 3.490531 9.100166 39 H 6.616563 8.665223 4.887778 3.492547 7.479944 40 H 5.157725 7.224639 2.525057 5.646183 6.244864 41 H 4.131857 4.405602 4.940086 10.687240 4.474578 42 H 7.034172 6.032910 8.284968 14.889200 6.972278 43 H 6.659138 5.958167 7.441028 14.659767 6.880400 44 H 3.261391 3.970535 4.038078 10.876830 4.124675 45 H 2.518832 4.195166 2.735906 9.114819 3.753238 46 H 5.642685 6.904508 3.002821 9.652548 6.638757 47 H 6.654678 7.874614 3.486508 10.575573 7.730439 48 H 6.076193 6.861420 4.185294 11.332545 6.939924 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344121 1.553578 0.000000 14 C 4.760924 2.549608 1.563917 0.000000 15 C 5.838076 3.921387 2.560038 1.535505 0.000000 16 C 5.441921 2.967729 2.521323 1.506432 2.487556 17 C 7.219248 4.774234 4.810599 3.917156 4.684428 18 C 6.664626 4.354534 4.256967 3.669100 4.360142 19 C 10.323067 8.892293 8.891044 8.910300 9.277757 20 C 7.366853 5.318000 5.262205 4.931711 5.495562 21 C 8.335799 6.337887 6.492813 6.137824 6.787542 22 C 9.205770 7.409701 7.555116 7.334372 7.902903 23 C 9.208315 7.603538 7.589341 7.528769 7.943061 24 C 8.340409 6.779542 6.571202 6.589653 6.879580 25 C 7.376842 5.594065 5.323377 5.230169 5.568501 26 C 3.218070 2.512293 1.526222 2.538056 3.003922 27 C 3.600948 3.567152 2.532945 3.629301 3.682719 28 C 4.234248 4.701987 3.806367 4.779178 4.685943 29 C 4.540707 5.063716 4.350785 5.133815 5.127415 30 C 4.237536 4.383104 3.849033 4.427690 4.660344 31 C 3.580658 3.107871 2.563037 3.125055 3.626153 32 H 3.131377 4.460438 5.201291 6.634638 7.614171 33 H 1.080494 2.855933 3.535340 4.813839 5.836618 34 H 4.362699 2.651985 1.924577 2.492021 3.080495 35 H 4.876578 2.751091 2.166614 1.092194 2.154734 36 H 8.143583 5.732323 5.869634 4.953864 5.684357 37 H 8.574740 6.486757 6.781574 6.303520 7.067474 38 H 10.033853 8.262132 8.511577 8.263923 8.883493 39 H 8.593165 7.242946 6.916115 7.065065 7.216762 40 H 6.843547 5.128141 4.620097 4.608437 4.789647 41 H 3.903558 3.806568 2.724854 3.871209 3.833402 42 H 5.364289 6.108245 5.433628 6.185572 6.095487 43 H 4.894746 5.066199 4.698288 5.102178 5.373511 44 H 2.736713 1.090444 2.190122 2.809611 4.228227 45 H 3.309677 1.090355 2.180558 2.760727 4.197422 46 H 6.018487 4.219260 2.780636 2.169147 1.091989 47 H 6.795571 4.715997 3.511008 2.171891 1.092396 48 H 5.800399 4.242643 2.824528 2.173892 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226565 1.365976 0.000000 19 C 7.735260 6.613936 5.702597 0.000000 20 C 3.596539 2.537560 1.474723 4.227959 0.000000 21 C 4.717022 3.034930 2.503583 3.719737 1.400149 22 C 5.972976 4.411734 3.775514 2.453603 2.420844 23 C 6.316625 5.202923 4.267031 1.435574 2.792385 24 C 5.538293 4.939195 3.764734 2.454091 2.420862 25 C 4.155615 3.756531 2.486788 3.720522 1.399738 26 C 3.866624 6.243190 5.749491 10.262254 6.751169 27 C 4.882616 7.241896 6.556945 10.503506 7.366955 28 C 6.138336 8.535613 7.910968 11.839794 8.748558 29 C 6.585654 8.991131 8.552294 12.884191 9.541143 30 C 5.873828 8.213055 7.955474 12.697145 9.080792 31 C 4.527285 6.847160 6.598109 11.453730 7.747834 32 H 6.805577 8.010086 7.106896 8.879538 7.184129 33 H 5.698572 7.610988 7.192400 11.229806 8.046729 34 H 2.457983 4.200521 3.180666 7.074643 3.776413 35 H 2.119985 4.266783 4.328942 9.790773 5.699077 36 H 3.489964 1.079757 2.208545 6.611130 2.939758 37 H 4.822917 2.753663 2.729098 4.584928 2.160951 38 H 6.859834 5.077516 4.648856 2.674874 3.403760 39 H 6.179791 5.875616 4.633400 2.675720 3.403881 40 H 3.777979 4.022724 2.686201 4.594120 2.150694 41 H 4.904771 7.145212 6.286129 9.746350 6.909157 42 H 7.650929 10.058983 9.630208 13.903082 10.613140 43 H 6.517110 8.771367 8.654345 13.588153 9.854693 44 H 3.358084 5.097078 4.952352 9.789530 6.060354 45 H 2.577521 3.928762 3.507320 8.030999 4.422295 46 H 2.771904 4.807041 4.203493 8.591561 5.103907 47 H 2.697659 4.501460 4.416771 9.467850 5.611454 48 H 3.440313 5.716730 5.412959 10.250701 6.539072 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788822 2.426246 1.399034 0.000000 25 C 2.414118 2.788948 2.407744 1.386147 0.000000 26 C 8.007196 9.044283 9.000872 7.907692 6.705023 27 C 8.681534 9.584469 9.342085 8.136489 7.060639 28 C 10.064742 10.967889 10.702913 9.477279 8.425714 29 C 10.819728 11.822548 11.684549 10.514477 9.381460 30 C 10.294126 11.397374 11.421887 10.345914 9.123439 31 C 8.937378 10.064958 10.149443 9.123964 7.869194 32 H 7.940750 8.373398 8.098262 7.350542 6.863281 33 H 9.044904 10.002128 10.062718 9.176426 8.129723 34 H 5.095226 5.981329 5.821111 4.711801 3.530228 35 H 6.793311 8.061525 8.386159 7.534957 6.162578 36 H 2.942467 4.261711 5.272135 5.280892 4.280834 37 H 1.084442 2.133520 3.385783 3.873022 3.401679 38 H 2.147061 1.083880 2.157191 3.407921 3.872801 39 H 3.872796 3.408041 2.156645 1.083983 2.147727 40 H 3.395357 3.872501 3.390964 2.142655 1.083569 41 H 8.242472 9.030496 8.656149 7.397813 6.423768 42 H 11.897794 12.889505 12.723579 11.533906 10.422761 43 H 11.020911 12.176323 12.284284 11.254742 9.999559 44 H 6.997713 8.150121 8.470706 7.718395 6.494111 45 H 5.340741 6.428783 6.725021 6.024330 4.850991 46 H 6.462656 7.449675 7.320087 6.160181 4.928763 47 H 6.816871 7.974145 8.116898 7.144131 5.827946 48 H 7.844617 8.946772 8.938899 7.825418 6.543274 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824977 2.428798 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390396 0.000000 31 C 1.394849 2.378991 2.720686 2.393950 1.384265 32 H 5.566426 5.501225 6.282258 7.050962 7.102990 33 H 3.044348 3.530647 3.905588 3.892645 3.446250 34 H 3.196976 3.608853 4.993298 5.876874 5.635204 35 H 2.757779 4.039499 4.998067 5.054813 4.098662 36 H 7.296768 8.317033 9.605678 10.030743 9.208139 37 H 8.305074 9.120037 10.488734 11.129237 10.479328 38 H 10.015568 10.600526 11.984776 12.809250 12.338354 39 H 8.135301 8.179795 9.467732 10.597828 10.570812 40 H 5.900534 6.141410 7.484858 8.489623 8.322653 41 H 2.145856 1.081632 2.146141 3.402920 3.867539 42 H 3.907951 3.404624 2.147427 1.083162 2.162384 43 H 3.410006 3.868921 3.377561 2.162367 1.083405 44 H 2.750533 3.990061 4.925213 4.984126 4.055984 45 H 3.461280 4.469455 5.690250 6.121075 5.430047 46 H 3.332319 3.678555 4.771528 5.477290 5.249522 47 H 4.010713 4.743401 5.667708 5.991350 5.427263 48 H 2.669053 3.205868 3.957420 4.272388 3.877629 31 32 33 34 35 31 C 0.000000 32 H 6.408657 0.000000 33 H 2.985936 4.162233 0.000000 34 H 4.435162 5.011804 4.928199 0.000000 35 H 2.823032 7.125894 4.723253 3.494266 0.000000 36 H 7.844660 8.823091 8.540725 5.240520 5.211914 37 H 9.100574 8.398356 9.217999 5.625596 6.805879 38 H 10.991380 9.119268 10.834691 7.002007 8.928463 39 H 9.425149 7.399104 9.455065 4.997847 8.072685 40 H 7.126296 6.511778 7.555884 2.755386 5.623770 41 H 3.366939 5.159914 4.110206 3.168637 4.522110 42 H 3.386794 7.810697 4.654731 6.930188 6.062229 43 H 2.135497 7.896106 3.966702 6.556829 4.571281 44 H 2.819316 5.160294 2.701186 3.632098 2.565241 45 H 4.112952 4.601900 3.798866 2.537835 3.069275 46 H 4.259581 7.385533 6.174134 2.651924 3.061315 47 H 4.434012 8.584002 6.759023 3.894314 2.513404 48 H 3.078314 7.834885 5.639169 3.746426 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726990 2.457853 0.000000 39 H 6.291326 4.956960 4.302716 0.000000 40 H 4.746932 4.297686 4.956361 2.472528 0.000000 41 H 8.220947 8.792524 10.068860 7.338597 5.459816 42 H 11.094695 12.212319 13.880686 11.576568 9.511257 43 H 9.717316 11.122326 13.085481 11.532114 9.240397 44 H 5.987332 7.000759 8.946494 8.243061 6.075999 45 H 4.834444 5.445732 7.240951 6.599183 4.560177 46 H 5.817962 6.900196 8.476799 6.381416 4.041155 47 H 5.393471 7.007568 8.908250 7.555124 5.156931 48 H 6.714554 8.126174 9.937414 8.086664 5.700745 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950530 2.518971 0.000000 44 H 4.472681 5.980986 4.535938 0.000000 45 H 4.538763 7.176200 6.086186 1.772239 0.000000 46 H 3.518014 6.437407 6.084111 4.762094 4.409450 47 H 4.912112 6.911083 6.007940 4.909470 4.851884 48 H 3.563575 5.173851 4.576141 4.425158 4.755299 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729807 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5127091339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4702546066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000011 -0.000001 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2823 2712. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2928 902. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 -0.000001017 0.000001665 0.000002140 2 9 -0.000000050 0.000002162 0.000001466 3 9 -0.000001507 -0.000000211 -0.000000430 4 8 -0.000000486 0.000000620 -0.000001202 5 7 -0.000001351 -0.000001925 0.000000187 6 7 0.000000684 -0.000000241 -0.000001110 7 7 0.000002562 -0.000000565 -0.000000979 8 7 0.000000276 0.000000078 -0.000001014 9 7 0.000000402 -0.000003331 -0.000001370 10 6 0.000002990 -0.000001785 0.000000142 11 6 0.000001497 -0.000000742 0.000001005 12 6 0.000003613 0.000000562 -0.000000631 13 6 -0.000000361 0.000000851 0.000000986 14 6 -0.000002059 0.000000833 -0.000000885 15 6 -0.000001489 -0.000000267 0.000000425 16 6 0.000001792 0.000000689 0.000001177 17 6 0.000000097 0.000001482 0.000000369 18 6 0.000000566 0.000000395 -0.000000008 19 6 0.000000258 -0.000002673 -0.000001336 20 6 -0.000000607 -0.000000802 -0.000000620 21 6 0.000000550 -0.000000220 -0.000001723 22 6 -0.000000246 -0.000001066 0.000000139 23 6 -0.000000264 -0.000001814 -0.000000770 24 6 -0.000000459 -0.000001660 -0.000002453 25 6 -0.000001834 -0.000000259 -0.000000296 26 6 -0.000000551 0.000001096 0.000000205 27 6 -0.000001783 0.000000740 0.000000521 28 6 -0.000000497 0.000000465 -0.000000919 29 6 -0.000001136 0.000000662 0.000001634 30 6 -0.000000341 0.000001429 -0.000000236 31 6 0.000001195 0.000000789 0.000001284 32 1 0.000002209 -0.000002290 -0.000000533 33 1 0.000001588 -0.000000046 0.000000764 34 1 0.000000661 -0.000001015 0.000001396 35 1 0.000000436 0.000001311 0.000001207 36 1 0.000000010 0.000001069 0.000000852 37 1 0.000000829 -0.000000198 0.000000058 38 1 0.000000931 -0.000001387 -0.000000860 39 1 -0.000000989 -0.000002014 -0.000001212 40 1 -0.000001096 -0.000000768 -0.000000860 41 1 -0.000000701 -0.000000717 -0.000000249 42 1 -0.000000471 0.000000989 0.000000137 43 1 -0.000000017 0.000001899 0.000001374 44 1 0.000000977 0.000001177 0.000000654 45 1 0.000000688 -0.000000020 0.000000199 46 1 -0.000002078 0.000001026 -0.000000258 47 1 -0.000001760 0.000001989 0.000000699 48 1 -0.000001659 0.000002041 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002102 RMS 0.000000472 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= 2.81D-10 DEPred=-3.97D-11 R=-7.07D+00 Trust test=-7.07D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00269 0.00437 0.00551 Eigenvalues --- 0.00665 0.00751 0.01135 0.01352 0.01611 Eigenvalues --- 0.01821 0.01875 0.01913 0.02042 0.02082 Eigenvalues --- 0.02146 0.02148 0.02173 0.02175 0.02199 Eigenvalues --- 0.02215 0.02226 0.02240 0.02247 0.02252 Eigenvalues --- 0.02255 0.02283 0.02299 0.02361 0.02473 Eigenvalues --- 0.02482 0.02814 0.04084 0.04167 0.04449 Eigenvalues --- 0.05134 0.05146 0.05243 0.05471 0.05592 Eigenvalues --- 0.05699 0.05997 0.06564 0.06879 0.07078 Eigenvalues --- 0.07383 0.08342 0.08382 0.09217 0.11386 Eigenvalues --- 0.12775 0.13759 0.14634 0.15509 0.15807 Eigenvalues --- 0.15920 0.15974 0.16000 0.16005 0.16007 Eigenvalues --- 0.16019 0.16023 0.16075 0.17113 0.18045 Eigenvalues --- 0.18781 0.19279 0.20153 0.21693 0.21761 Eigenvalues --- 0.22229 0.22375 0.23058 0.23474 0.23824 Eigenvalues --- 0.23856 0.24528 0.24840 0.24933 0.25007 Eigenvalues --- 0.25088 0.25775 0.26477 0.26969 0.27438 Eigenvalues --- 0.28392 0.28962 0.29951 0.30350 0.30710 Eigenvalues --- 0.31323 0.33108 0.34086 0.34398 0.34568 Eigenvalues --- 0.34641 0.34778 0.34895 0.35024 0.35416 Eigenvalues --- 0.35440 0.35487 0.35524 0.35555 0.35585 Eigenvalues --- 0.35645 0.35951 0.36124 0.36196 0.36804 Eigenvalues --- 0.37799 0.40121 0.40578 0.41304 0.42711 Eigenvalues --- 0.43073 0.43806 0.45728 0.45802 0.46089 Eigenvalues --- 0.46808 0.47138 0.47380 0.47702 0.48071 Eigenvalues --- 0.48499 0.48662 0.50221 0.52005 0.52878 Eigenvalues --- 0.53559 0.54266 0.56173 0.60231 0.61832 Eigenvalues --- 0.64346 0.68353 1.27214 Eigenvalue 1 is 7.47D-07 Eigenvector: D18 D19 D17 D15 D16 1 -0.39972 -0.38928 -0.35189 -0.26895 -0.25852 D5 D6 D7 D14 D13 1 0.25041 0.22800 0.22164 -0.22113 0.11684 Eigenvalue 2 is 2.29D-05 Eigenvector: D75 D76 D73 D74 D7 1 -0.39943 -0.37354 -0.37144 -0.34556 -0.20203 D6 D5 D65 D67 D63 1 -0.18681 -0.16238 0.14974 0.12981 0.12516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.02681442D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08913 0.65353 -0.01526 0.14033 0.13227 Iteration 1 RMS(Cart)= 0.00007200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00001 0.00001 0.00001 3.27611 R2 3.24695 0.00000 0.00000 -0.00001 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73487 0.00000 -0.00001 0.00000 0.00000 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04183 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95537 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 -0.00001 -0.00001 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78681 R32 2.71284 0.00000 0.00000 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00001 0.00000 2.64512 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00001 2.64380 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00001 0.00000 2.63589 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 -0.00001 0.00000 1.86166 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11195 0.00000 0.00000 0.00001 0.00001 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 -0.00001 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00001 0.00001 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85946 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92940 0.00000 0.00000 0.00000 0.00001 1.92941 A23 1.86923 0.00000 0.00000 -0.00003 -0.00003 1.86921 A24 1.91528 0.00000 0.00000 0.00001 0.00001 1.91529 A25 1.90793 0.00000 -0.00001 0.00000 -0.00001 1.90793 A26 1.92741 0.00000 0.00000 0.00002 0.00002 1.92743 A27 1.94379 0.00000 0.00001 0.00002 0.00002 1.94381 A28 1.92672 0.00000 -0.00001 -0.00001 -0.00002 1.92671 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 -0.00001 -0.00001 1.88982 A33 1.92241 0.00000 0.00000 -0.00002 -0.00001 1.92239 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92866 0.00000 -0.00001 0.00002 0.00001 1.92867 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00001 1.98468 A40 2.14566 0.00000 0.00000 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0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.860996D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992661 7.926504 6.675257 2 9 0 -2.011128 10.810892 2.835974 3 9 0 2.407581 9.475473 -0.003823 4 8 0 1.073028 8.394056 4.466441 5 7 0 1.118091 11.166446 5.086382 6 7 0 2.147247 10.903229 5.923167 7 7 0 2.707417 12.541260 4.468076 8 7 0 -0.510650 7.358286 6.485556 9 7 0 3.788918 4.284111 11.981054 10 6 0 3.071307 11.752184 5.513564 11 6 0 1.472497 12.138244 4.227518 12 6 0 -0.105311 10.395430 5.143741 13 6 0 -0.065019 9.168819 4.191168 14 6 0 -1.364862 8.317891 4.370511 15 6 0 -1.371847 7.102369 3.432297 16 6 0 -1.498411 7.858211 5.798861 17 6 0 -2.208913 7.235761 8.039384 18 6 0 -0.890391 7.007806 7.764739 19 6 0 2.997816 4.746628 11.270223 20 6 0 0.110309 6.430643 8.681402 21 6 0 -0.107990 6.400622 10.064101 22 6 0 0.833058 5.846188 10.916688 23 6 0 2.017902 5.318580 10.390722 24 6 0 2.251868 5.351227 9.011774 25 6 0 1.301448 5.904480 8.167971 26 6 0 0.059986 9.653266 2.749284 27 6 0 1.185453 9.328316 1.994210 28 6 0 1.309509 9.803717 0.698902 29 6 0 0.347793 10.603840 0.104652 30 6 0 -0.780688 10.934305 0.846621 31 6 0 -0.903033 10.458088 2.140624 32 1 0 4.039949 11.808543 5.989625 33 1 0 0.808540 12.516279 3.463507 34 1 0 0.910434 7.951944 5.318879 35 1 0 -2.220258 8.954533 4.134141 36 1 0 -2.757304 7.022011 8.944621 37 1 0 -1.011240 6.828173 10.485240 38 1 0 0.658555 5.828360 11.986280 39 1 0 3.170975 4.942944 8.607337 40 1 0 1.476605 5.926307 7.098874 41 1 0 1.960004 8.709543 2.426783 42 1 0 0.479683 10.958396 -0.910303 43 1 0 -1.565066 11.557080 0.433499 44 1 0 -0.945473 11.045572 4.897737 45 1 0 -0.212860 10.060220 6.175702 46 1 0 -0.491281 6.482483 3.613346 47 1 0 -2.267238 6.499200 3.599009 48 1 0 -1.363715 7.424550 2.388642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901346 0.000000 3 F 8.727658 5.419666 0.000000 4 O 4.650516 4.244000 4.788920 0.000000 5 N 5.469921 3.870759 5.516554 2.841215 0.000000 6 N 5.987084 5.179901 6.102087 3.093856 1.352277 7 N 7.658885 5.284184 5.430178 4.457638 2.190519 8 N 2.553279 5.243221 7.423651 2.767252 4.371793 9 N 9.349242 12.644046 13.133758 8.985383 10.101305 10 C 7.263405 5.821225 6.005456 4.045566 2.083416 11 C 6.608162 3.979183 5.086155 3.773010 1.344486 12 C 4.096086 3.021678 5.801583 2.419238 1.447228 13 C 4.035484 2.884492 4.879112 1.403989 2.488307 14 C 2.848643 2.997918 5.891190 2.440966 3.846010 15 C 3.717933 3.810174 5.632284 2.952173 5.045049 16 C 1.733642 4.214250 7.179377 2.945297 4.277632 17 C 1.718205 6.316341 9.540519 4.987856 5.936284 18 C 2.539786 6.325523 8.792983 4.081111 5.338715 19 C 8.192139 11.532623 12.239872 7.956129 9.109738 20 C 3.986307 7.606320 9.485862 4.748443 6.030558 21 C 4.704669 8.678608 10.823396 6.058249 6.999574 22 C 6.078945 9.901294 11.615007 6.939373 7.898029 23 C 6.761043 10.172158 11.201704 6.741546 7.946271 24 C 6.292571 9.280172 9.915374 5.595402 7.107104 25 C 4.975555 7.967197 8.986308 4.466709 6.100664 26 C 5.264373 2.374263 3.622487 2.358070 2.978478 27 C 6.429145 3.622807 2.346783 2.645261 3.597887 28 C 7.599303 4.075304 1.344370 4.029569 4.598223 29 C 7.842168 3.614899 2.351108 4.943108 5.072230 30 C 6.921899 2.342378 3.607840 4.795021 4.651326 31 C 5.598067 1.354938 4.065016 3.684355 3.642006 32 H 8.062129 6.896112 6.635455 4.772990 3.124962 33 H 6.769823 3.354500 4.881169 4.250712 2.133447 34 H 4.132137 4.782669 5.735306 0.973935 3.229582 35 H 2.847933 2.274872 6.229849 3.357126 4.116297 36 H 2.454285 7.226893 10.619330 6.050459 6.861563 37 H 4.432644 8.681768 11.345350 6.559123 7.245849 38 H 6.777946 10.755507 12.653975 7.956291 8.735842 39 H 7.115123 9.726029 9.761079 5.784339 7.439317 40 H 4.914731 7.361778 7.994472 3.630752 5.624741 41 H 6.572029 4.511430 2.587435 2.246433 3.717346 42 H 8.876388 4.501165 2.595681 5.986424 6.034160 43 H 7.360615 2.554927 4.506247 5.764450 5.385281 44 H 4.132692 2.332716 6.142758 3.360194 2.075691 45 H 3.539717 3.866660 6.737593 2.711306 2.044941 46 H 4.209203 4.652888 5.517726 2.613225 5.167148 47 H 3.467958 4.386171 6.610032 3.937041 5.954487 48 H 4.613078 3.476573 4.914555 3.345879 5.238220 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466242 6.425683 0.000000 9 N 9.121721 11.215837 7.624785 0.000000 10 C 1.319995 1.359449 5.751654 9.905327 0.000000 11 C 2.203583 1.321105 5.646203 11.276992 2.087858 12 C 2.437085 3.601743 3.344997 9.963036 3.473968 13 C 3.301835 4.374522 2.956490 9.969731 4.273060 14 C 4.629214 5.867693 2.474659 10.037590 5.725429 15 C 5.747608 6.877120 3.182694 10.375804 6.759739 16 C 4.751675 6.433579 1.302746 8.885356 6.010553 17 C 6.074934 8.066776 2.305101 7.760347 7.393143 18 C 5.271902 7.377759 1.379619 6.862344 6.578142 19 C 8.198672 10.349388 6.482526 1.159761 9.067654 20 C 5.635690 7.863634 2.463301 5.387714 6.864510 21 C 6.519731 8.772084 3.726291 4.831171 7.710676 22 C 7.227448 9.482711 4.871029 3.508571 8.311696 23 C 7.152908 9.365911 5.079794 2.595338 8.141719 24 C 6.354145 8.517588 4.247538 3.509684 7.340381 25 C 5.544548 7.727408 2.868410 4.832464 6.661375 26 C 3.999075 4.278277 4.421797 11.311867 4.595080 27 C 4.340749 4.331212 5.189409 11.487344 4.670913 28 C 5.404043 4.863637 6.540526 12.802363 5.484654 29 C 6.097769 5.325494 7.210165 13.886297 6.163809 30 C 5.860468 5.278648 6.682695 13.750708 6.106320 31 C 4.879548 4.774096 5.351744 12.528626 5.370920 32 H 2.099127 2.151192 6.384253 9.621711 1.080777 33 H 3.231717 2.148376 6.121922 12.214739 3.147489 34 H 3.256525 5.001484 1.932109 8.131621 4.375968 35 H 5.106185 6.103942 3.316612 10.931472 6.142501 36 H 6.946054 8.964639 3.347766 7.718099 8.253448 37 H 6.884376 9.092527 4.065597 5.634823 8.101274 38 H 8.045610 10.285148 5.828009 3.490545 9.099951 39 H 6.616479 8.665032 4.887761 3.492546 7.479780 40 H 5.157693 7.224514 2.525056 5.646174 6.244767 41 H 4.131830 4.405402 4.940006 10.687070 4.474469 42 H 7.034211 6.032845 8.284943 14.889063 6.972279 43 H 6.659223 5.958233 7.441039 14.659715 6.880485 44 H 3.261393 3.970554 4.038108 10.876819 4.124689 45 H 2.518837 4.195183 2.735898 9.114811 3.753254 46 H 5.642703 6.904420 3.002831 9.652537 6.638720 47 H 6.654686 7.874577 3.486513 10.575553 7.730421 48 H 6.076259 6.861406 4.185309 11.332535 6.939954 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344063 1.553574 0.000000 14 C 4.760898 2.549612 1.563916 0.000000 15 C 5.838040 3.921403 2.560059 1.535509 0.000000 16 C 5.441884 2.967725 2.521306 1.506428 2.487557 17 C 7.219241 4.774243 4.810588 3.917149 4.684412 18 C 6.664575 4.354535 4.256950 3.669091 4.360136 19 C 10.322901 8.892252 8.890993 8.910270 9.277745 20 C 7.366773 5.317995 5.262181 4.931695 5.495553 21 C 8.335703 6.337858 6.492773 6.137803 6.787533 22 C 9.205642 7.409659 7.555067 7.334344 7.902892 23 C 9.208169 7.603503 7.589294 7.528739 7.943046 24 C 8.340271 6.779525 6.571166 6.589626 6.879562 25 C 7.376737 5.594065 5.323355 5.230150 5.568487 26 C 3.217993 2.512281 1.526219 2.538069 3.003952 27 C 3.600799 3.567120 2.532932 3.629307 3.682760 28 C 4.234113 4.701961 3.806356 4.779189 4.685980 29 C 4.540636 5.063710 4.350783 5.133838 5.127445 30 C 4.237544 4.383122 3.849041 4.427717 4.660357 31 C 3.580669 3.107893 2.563048 3.125080 3.626163 32 H 3.131379 4.460447 5.201284 6.634619 7.614167 33 H 1.080491 2.855926 3.535262 4.813813 5.836565 34 H 4.362578 2.651986 1.924584 2.492046 3.080547 35 H 4.876594 2.751086 2.166616 1.092193 2.154739 36 H 8.143594 5.732339 5.869625 4.953856 5.684335 37 H 8.574665 6.486728 6.781541 6.303509 7.067476 38 H 10.033720 8.262080 8.511521 8.263893 8.883482 39 H 8.593020 7.242938 6.916085 7.065040 7.216744 40 H 6.843454 5.128164 4.620091 4.608425 4.789633 41 H 3.903371 3.806521 2.724832 3.871202 3.833445 42 H 5.364226 6.108240 5.433626 6.185596 6.095514 43 H 4.894805 5.066231 4.698299 5.102204 5.373507 44 H 2.736732 1.090447 2.190123 2.809644 4.228258 45 H 3.309687 1.090355 2.180556 2.760713 4.197428 46 H 6.018410 4.219269 2.780644 2.169139 1.091986 47 H 6.795546 4.716007 3.511023 2.171896 1.092396 48 H 5.800385 4.242673 2.824569 2.173905 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226556 1.365978 0.000000 19 C 7.735232 6.613935 5.702587 0.000000 20 C 3.596522 2.537557 1.474717 4.227954 0.000000 21 C 4.717002 3.034933 2.503576 3.719739 1.400148 22 C 5.972950 4.411732 3.775502 2.453609 2.420838 23 C 6.316596 5.202917 4.267018 1.435577 2.792378 24 C 5.538265 4.939189 3.764724 2.454093 2.420859 25 C 4.155594 3.756525 2.486782 3.720518 1.399739 26 C 3.866619 6.243188 5.749475 10.262181 6.751137 27 C 4.882592 7.241867 6.556896 10.503377 7.366883 28 C 6.138322 8.535594 7.910925 11.839653 8.748487 29 C 6.585664 8.991144 8.552279 12.884081 9.541101 30 C 5.873854 8.213093 7.955487 12.697083 9.080784 31 C 4.527310 6.847195 6.598126 11.453689 7.747835 32 H 6.805509 8.010002 7.106782 8.879268 7.183978 33 H 5.698553 7.611015 7.192373 11.229658 8.046671 34 H 2.457988 4.200523 3.180660 7.074583 3.776390 35 H 2.119971 4.266759 4.328918 9.790732 5.699048 36 H 3.489964 1.079758 2.208549 6.611142 2.939763 37 H 4.822910 2.753681 2.729102 4.584927 2.160957 38 H 6.859807 5.077513 4.648843 2.674887 3.403754 39 H 6.179765 5.875609 4.633392 2.675722 3.403882 40 H 3.777964 4.022720 2.686204 4.594114 2.150701 41 H 4.904724 7.145152 6.286050 9.746188 6.909053 42 H 7.650940 10.058999 9.630193 13.902959 10.613095 43 H 6.517146 8.771421 8.654372 13.588111 9.854702 44 H 3.358130 5.097145 4.952402 9.789525 6.060394 45 H 2.577498 3.928755 3.507324 8.030993 4.422308 46 H 2.771897 4.807026 4.203488 8.591551 5.103899 47 H 2.697656 4.501427 4.416751 9.467831 5.611429 48 H 3.440319 5.716720 5.412959 10.250693 6.539069 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407678 1.399595 0.000000 24 C 2.788827 2.426254 1.399037 0.000000 25 C 2.414122 2.788949 2.407740 1.386143 0.000000 26 C 8.007151 9.044223 9.000807 7.907634 6.704983 27 C 8.681447 9.584362 9.341968 8.136379 7.060554 28 C 10.064657 10.967780 10.702788 9.477160 8.425622 29 C 10.819677 11.822473 11.684455 10.514384 9.381394 30 C 10.294112 11.397340 11.421836 10.345863 9.123409 31 C 8.937372 10.064936 10.149410 9.123932 7.869180 32 H 7.940552 8.373158 8.098022 7.350343 6.863129 33 H 9.044840 10.002031 10.062591 9.176297 8.129626 34 H 5.095186 5.981276 5.821056 4.711757 3.530202 35 H 6.793274 8.061482 8.386118 7.534921 6.162550 36 H 2.942487 4.261726 5.272142 5.280894 4.280833 37 H 1.084444 2.133513 3.385780 3.873028 3.401687 38 H 2.147055 1.083880 2.157199 3.407931 3.872802 39 H 3.872802 3.408051 2.156651 1.083984 2.147726 40 H 3.395363 3.872503 3.390959 2.142647 1.083571 41 H 8.242350 9.030354 8.655998 7.397673 6.423652 42 H 11.897740 12.889424 12.723475 11.533802 10.422688 43 H 11.020918 12.176311 12.284252 11.254706 9.999542 44 H 6.997732 8.150125 8.470710 7.718410 6.494145 45 H 5.340722 6.428761 6.725017 6.024351 4.851025 46 H 6.462651 7.449667 7.320075 6.160165 4.928749 47 H 6.816853 7.974125 8.116875 7.144101 5.827917 48 H 7.844613 8.946765 8.938889 7.825406 6.543267 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405828 1.385360 0.000000 29 C 2.824978 2.428800 1.385001 0.000000 30 C 2.442932 2.786014 2.380960 1.390393 0.000000 31 C 1.394852 2.378991 2.720681 2.393949 1.384267 32 H 5.566430 5.501183 6.282228 7.050974 7.103051 33 H 3.044223 3.530440 3.905381 3.892507 3.446213 34 H 3.196963 3.608802 4.993247 5.876842 5.635198 35 H 2.757819 4.039540 4.998123 5.054886 4.098737 36 H 7.296769 8.317006 9.605662 10.030762 9.208185 37 H 8.305040 9.119965 10.488668 11.129206 10.479334 38 H 10.015503 10.600414 11.984662 12.809171 12.338318 39 H 8.135243 8.179684 9.467604 10.597725 10.570751 40 H 5.900506 6.141337 7.484776 8.489562 8.322625 41 H 2.145854 1.081632 2.146145 3.402923 3.867541 42 H 3.907952 3.404625 2.147425 1.083161 2.162383 43 H 3.410009 3.868923 3.377558 2.162368 1.083406 44 H 2.750512 3.990023 4.925177 4.984107 4.055993 45 H 3.461271 4.469433 5.690232 6.121070 5.430060 46 H 3.332320 3.678559 4.771522 5.477277 5.249499 47 H 4.010752 4.743453 5.667766 5.991409 5.427303 48 H 2.669112 3.205957 3.957497 4.272441 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408714 0.000000 33 H 2.985909 4.162231 0.000000 34 H 4.435169 5.011699 4.928076 0.000000 35 H 2.823095 7.125895 4.723283 3.494284 0.000000 36 H 7.844701 8.823012 8.540775 5.240524 5.211889 37 H 9.100583 8.398163 9.217965 5.625565 6.805850 38 H 10.991355 9.119007 10.834594 7.001949 8.928416 39 H 9.425112 7.398918 9.454919 4.997809 8.072653 40 H 7.126287 6.511672 7.555788 2.755384 5.623753 41 H 3.366940 5.159827 4.109977 3.168560 4.522133 42 H 3.386793 7.810714 4.654606 6.930152 6.062306 43 H 2.135497 7.896200 3.966739 6.556832 4.571354 44 H 2.819328 5.160308 2.701213 3.632118 2.565268 45 H 4.112966 4.601917 3.798879 2.537866 3.069228 46 H 4.259564 7.385503 6.174032 2.651973 3.061310 47 H 4.434043 8.583983 6.758994 3.894356 2.513410 48 H 3.078327 7.834926 5.639125 3.746489 2.474122 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.727006 2.457837 0.000000 39 H 6.291326 4.956968 4.302728 0.000000 40 H 4.746930 4.297699 4.956364 2.472520 0.000000 41 H 8.220887 8.792415 10.068712 7.338458 5.459716 42 H 11.094717 12.212288 13.880602 11.576450 9.511187 43 H 9.717381 11.122355 13.085468 11.532065 9.240378 44 H 5.987408 7.000784 8.946488 8.243079 6.076047 45 H 4.834442 5.445701 7.240913 6.599220 4.560239 46 H 5.817942 6.900201 8.476793 6.381399 4.041140 47 H 5.393427 7.007562 8.908232 7.555094 5.156900 48 H 6.714536 8.126180 9.937407 8.086653 5.700740 41 42 43 44 45 41 H 0.000000 42 H 4.287754 0.000000 43 H 4.950533 2.518973 0.000000 44 H 4.472633 5.980970 4.535963 0.000000 45 H 4.538729 7.176197 6.086209 1.772240 0.000000 46 H 3.518029 6.437388 6.084076 4.762114 4.409465 47 H 4.912159 6.911143 6.007966 4.909506 4.851873 48 H 3.563674 5.173898 4.576127 4.425188 4.755317 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774410 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320456 0.0729821 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5189228481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4764680575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000086 0.000007 -0.000013 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2953 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 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 0.000000327 0.000001953 -0.000000943 2 9 0.000001652 0.000000892 0.000003955 3 9 -0.000002671 0.000000188 0.000000792 4 8 -0.000004121 -0.000000162 0.000003621 5 7 0.000005607 -0.000004033 0.000002761 6 7 -0.000001199 -0.000001300 -0.000001528 7 7 0.000003389 -0.000000824 0.000000226 8 7 -0.000000920 -0.000003516 0.000003774 9 7 0.000002452 -0.000004355 0.000000376 10 6 -0.000001255 -0.000002175 -0.000000117 11 6 0.000002303 0.000002669 -0.000001087 12 6 0.000001031 0.000002664 0.000002205 13 6 0.000004943 -0.000001521 -0.000003513 14 6 -0.000002226 0.000002054 -0.000001068 15 6 -0.000000509 0.000003560 0.000000647 16 6 -0.000004876 0.000002057 -0.000000845 17 6 0.000002160 0.000000391 0.000000501 18 6 0.000000024 0.000001151 -0.000000215 19 6 -0.000003520 -0.000000939 -0.000003971 20 6 0.000001703 0.000000467 -0.000000059 21 6 -0.000001622 0.000000289 -0.000002069 22 6 0.000004636 -0.000004002 0.000001123 23 6 0.000000296 -0.000002161 0.000000206 24 6 0.000001153 -0.000003090 0.000002806 25 6 -0.000004069 0.000000488 -0.000003017 26 6 -0.000005040 0.000000948 -0.000003146 27 6 -0.000001105 0.000001461 -0.000001889 28 6 0.000003402 -0.000000780 -0.000001431 29 6 -0.000001828 -0.000000015 -0.000000496 30 6 -0.000000948 0.000002084 0.000002026 31 6 0.000000324 0.000000162 0.000000710 32 1 0.000001422 -0.000002611 -0.000001154 33 1 0.000000228 0.000000658 -0.000000565 34 1 0.000000284 -0.000000421 0.000000321 35 1 0.000000572 0.000002725 -0.000000804 36 1 0.000001087 0.000001009 0.000000957 37 1 0.000001117 -0.000000207 -0.000001641 38 1 0.000001979 -0.000001662 -0.000001196 39 1 -0.000001749 -0.000001500 -0.000000573 40 1 -0.000002338 -0.000000347 -0.000000011 41 1 -0.000000980 0.000000080 -0.000001319 42 1 -0.000000322 0.000001159 0.000000200 43 1 0.000000426 0.000001975 0.000001488 44 1 0.000001531 -0.000000321 0.000000716 45 1 0.000001084 0.000000680 0.000000207 46 1 -0.000000376 -0.000000799 -0.000000454 47 1 -0.000001824 0.000002415 0.000000895 48 1 -0.000001631 0.000002561 0.000002600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007719 RMS 0.000001517 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= 1.05D-09 DEPred=-1.86D-10 R=-5.62D+00 Trust test=-5.62D+00 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00296 0.00462 0.00473 Eigenvalues --- 0.00673 0.00790 0.01180 0.01472 0.01675 Eigenvalues --- 0.01797 0.01828 0.01969 0.02022 0.02098 Eigenvalues --- 0.02142 0.02157 0.02174 0.02199 0.02214 Eigenvalues --- 0.02215 0.02221 0.02237 0.02247 0.02253 Eigenvalues --- 0.02268 0.02292 0.02318 0.02393 0.02456 Eigenvalues --- 0.02492 0.03198 0.03844 0.04090 0.04690 Eigenvalues --- 0.04908 0.05071 0.05254 0.05443 0.05600 Eigenvalues --- 0.05707 0.05988 0.06524 0.06594 0.07055 Eigenvalues --- 0.07720 0.08362 0.08504 0.09346 0.10921 Eigenvalues --- 0.12741 0.14302 0.15500 0.15764 0.15913 Eigenvalues --- 0.15971 0.15989 0.15996 0.16006 0.16019 Eigenvalues --- 0.16021 0.16059 0.16401 0.17314 0.18720 Eigenvalues --- 0.19119 0.19874 0.20320 0.21322 0.21873 Eigenvalues --- 0.22264 0.22778 0.23061 0.23311 0.23802 Eigenvalues --- 0.24099 0.24539 0.24860 0.24985 0.25060 Eigenvalues --- 0.25126 0.25734 0.26284 0.26868 0.27181 Eigenvalues --- 0.28268 0.29657 0.30220 0.30617 0.31186 Eigenvalues --- 0.33025 0.33328 0.34247 0.34480 0.34578 Eigenvalues --- 0.34648 0.34778 0.34928 0.35313 0.35388 Eigenvalues --- 0.35427 0.35490 0.35514 0.35568 0.35590 Eigenvalues --- 0.35656 0.35956 0.36076 0.36529 0.36969 Eigenvalues --- 0.38169 0.40351 0.40587 0.41996 0.42631 Eigenvalues --- 0.42832 0.43671 0.45416 0.45950 0.46210 Eigenvalues --- 0.47038 0.47405 0.47443 0.47755 0.48088 Eigenvalues --- 0.48485 0.49491 0.50415 0.52510 0.52735 Eigenvalues --- 0.53673 0.54472 0.56491 0.59594 0.60410 Eigenvalues --- 0.66008 0.68428 1.27313 Eigenvalue 1 is 1.28D-06 Eigenvector: D75 D76 D73 D74 D19 1 -0.36379 -0.35255 -0.35234 -0.34110 0.22959 D18 D17 D13 D67 D65 1 0.22636 0.21114 -0.18225 0.17260 0.17061 Eigenvalue 2 is 1.84D-05 Eigenvector: D15 D16 D18 D19 D14 1 0.31777 0.31321 0.27607 0.27152 0.25272 D17 D60 D61 D57 D58 1 0.21102 0.17969 0.17275 0.17139 0.16445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.66376322D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00095 0.04614 0.80257 -0.11796 0.27020 Iteration 1 RMS(Cart)= 0.00013082 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 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54049 0.00000 -0.00001 -0.00001 -0.00002 2.54047 R5 2.65315 0.00000 -0.00001 -0.00002 -0.00003 2.65312 R6 1.84047 0.00000 0.00000 0.00002 0.00002 1.84049 R7 2.55543 0.00000 -0.00001 -0.00001 -0.00003 2.55541 R8 2.54071 0.00000 0.00001 0.00001 0.00002 2.54073 R9 2.73487 0.00000 0.00000 -0.00002 -0.00003 2.73484 R10 2.49443 0.00000 0.00000 0.00001 0.00001 2.49443 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 -0.00001 0.00000 2.49652 R13 2.46183 0.00000 0.00001 0.00001 0.00002 2.46185 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93583 0.00000 0.00001 0.00002 0.00002 2.93585 R19 2.06065 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90169 0.00000 -0.00001 0.00001 0.00000 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00002 2.84676 R25 2.06395 0.00000 0.00000 -0.00001 -0.00001 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06412 0.00000 0.00000 0.00000 -0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 -0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 -0.00001 0.00000 2.78681 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00001 0.00000 2.64590 R34 2.64512 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61839 0.00001 0.00001 -0.00001 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 -0.00001 0.00001 0.00001 2.64486 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61943 0.00001 0.00001 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63589 0.00000 -0.00001 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00001 0.00001 2.61796 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86166 0.00000 0.00001 -0.00002 -0.00001 1.86165 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11195 0.00000 -0.00001 0.00000 -0.00001 2.11194 A5 2.25651 0.00000 0.00001 0.00000 0.00001 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00001 0.00000 1.78563 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 -0.00002 -0.00002 2.12263 A11 2.15123 0.00000 0.00000 0.00002 0.00002 2.15125 A12 1.92899 0.00000 -0.00001 0.00000 -0.00001 1.92898 A13 2.14433 0.00000 0.00000 0.00000 -0.00001 2.14433 A14 2.20984 0.00000 0.00001 0.00001 0.00002 2.20986 A15 1.95455 0.00000 0.00000 -0.00001 -0.00001 1.95454 A16 1.90153 0.00000 0.00001 0.00003 0.00003 1.90156 A17 1.85947 0.00000 0.00000 0.00001 0.00001 1.85947 A18 1.93092 0.00000 0.00000 0.00002 0.00002 1.93094 A19 1.91786 0.00000 -0.00001 -0.00002 -0.00003 1.91783 A20 1.89739 0.00000 0.00000 -0.00002 -0.00002 1.89737 A21 1.91399 0.00000 -0.00001 -0.00001 -0.00001 1.91398 A22 1.92941 0.00000 0.00000 0.00003 0.00003 1.92944 A23 1.86921 0.00000 0.00003 0.00001 0.00003 1.86924 A24 1.91529 0.00000 0.00000 0.00001 0.00000 1.91529 A25 1.90793 0.00000 0.00000 -0.00002 -0.00001 1.90791 A26 1.92743 0.00000 -0.00001 -0.00002 -0.00004 1.92739 A27 1.94381 0.00000 -0.00002 0.00000 -0.00001 1.94380 A28 1.92671 0.00000 0.00001 0.00001 0.00001 1.92672 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88489 A30 1.91493 0.00000 0.00000 -0.00001 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00001 0.00000 1.90248 A32 1.88982 0.00000 0.00001 0.00000 0.00002 1.88984 A33 1.92239 0.00000 0.00002 -0.00002 -0.00001 1.92239 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92867 0.00000 -0.00002 -0.00002 -0.00003 1.92863 A36 1.89887 0.00000 0.00000 0.00002 0.00002 1.89889 A37 1.89637 0.00000 0.00000 0.00001 0.00001 1.89638 A38 1.89102 0.00000 0.00000 0.00002 0.00002 1.89104 A39 1.98468 0.00000 0.00000 0.00000 -0.00001 1.98467 A40 2.14565 0.00000 0.00001 0.00002 0.00003 2.14568 A41 2.15277 0.00000 0.00000 -0.00002 -0.00002 2.15275 A42 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A43 2.11008 0.00000 0.00000 -0.00002 -0.00002 2.11006 A44 2.24691 0.00000 0.00000 0.00002 0.00002 2.24693 A45 1.99294 0.00000 0.00000 0.00001 0.00000 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00000 2.08172 A47 2.20848 0.00000 0.00000 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07928 0.00000 -0.00001 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00001 2.10639 A52 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07658 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08812 A55 2.09954 0.00000 0.00001 0.00000 0.00001 2.09955 A56 2.09548 0.00000 -0.00001 0.00000 -0.00001 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09323 0.00000 0.00001 0.00000 0.00001 2.09324 A59 2.09807 0.00000 -0.00001 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00001 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 -0.00001 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08506 0.00000 -0.00001 0.00001 0.00000 2.08506 A65 2.09187 0.00000 0.00001 -0.00001 0.00000 2.09187 A66 2.09899 0.00001 0.00001 0.00000 0.00001 2.09900 A67 2.13987 -0.00001 -0.00001 0.00000 -0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00001 2.09309 A70 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 A71 2.10148 0.00000 -0.00001 0.00001 0.00000 2.10148 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00001 0.00001 0.00002 2.07597 A74 2.13795 0.00000 -0.00001 -0.00001 -0.00002 2.13793 A75 2.06226 0.00000 0.00000 0.00001 0.00002 2.06228 A76 2.10203 0.00000 0.00000 -0.00002 -0.00002 2.10201 A77 2.11889 0.00000 0.00000 0.00001 0.00001 2.11890 A78 2.08152 0.00000 0.00000 -0.00001 -0.00001 2.08151 A79 2.11853 0.00000 0.00000 0.00001 0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 -0.00001 -0.00001 -0.00002 2.08394 A82 2.05154 0.00000 0.00001 0.00000 0.00001 2.05155 A83 2.14765 0.00000 0.00000 0.00001 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 -0.00001 0.00001 0.00000 3.14226 D1 0.00012 0.00000 0.00001 0.00001 0.00002 0.00013 D2 3.12784 0.00000 0.00003 0.00002 0.00005 3.12788 D3 0.00813 0.00000 0.00000 -0.00001 -0.00001 0.00813 D4 -3.11271 0.00000 -0.00001 0.00002 0.00001 -3.11270 D5 1.25628 0.00000 -0.00001 0.00009 0.00008 1.25636 D6 -0.85779 0.00000 0.00000 0.00007 0.00007 -0.85772 D7 -2.95840 0.00000 0.00001 0.00007 0.00008 -2.95832 D8 0.00533 0.00000 -0.00001 0.00001 0.00000 0.00533 D9 3.08609 0.00000 0.00004 0.00003 0.00007 3.08616 D10 -0.00648 0.00000 0.00001 -0.00001 0.00001 -0.00648 D11 -3.14115 0.00000 0.00001 0.00000 0.00001 -3.14114 D12 -3.08070 0.00000 -0.00004 -0.00003 -0.00007 -3.08077 D13 0.06782 0.00000 -0.00005 -0.00002 -0.00007 0.06775 D14 -1.58732 0.00000 0.00004 -0.00015 -0.00011 -1.58743 D15 2.55411 0.00000 0.00003 -0.00018 -0.00015 2.55396 D16 0.51004 0.00000 0.00003 -0.00018 -0.00015 0.50989 D17 1.48021 0.00000 0.00010 -0.00013 -0.00002 1.48019 D18 -0.66155 0.00000 0.00010 -0.00016 -0.00006 -0.66161 D19 -2.70562 0.00000 0.00009 -0.00015 -0.00006 -2.70568 D20 -0.00265 0.00000 0.00000 -0.00001 -0.00001 -0.00266 D21 3.13200 0.00000 0.00002 0.00000 0.00001 3.13201 D22 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D23 -3.13558 0.00000 -0.00001 0.00000 -0.00001 -3.13559 D24 0.00446 0.00000 -0.00001 0.00000 -0.00001 0.00445 D25 3.13880 0.00000 0.00000 -0.00001 -0.00001 3.13879 D26 -0.00835 0.00000 -0.00002 0.00000 -0.00002 -0.00837 D27 -3.13601 0.00000 -0.00003 -0.00002 -0.00005 -3.13606 D28 0.01503 0.00000 0.00002 0.00000 0.00001 0.01504 D29 -3.13660 0.00000 0.00002 0.00001 0.00003 -3.13657 D30 0.94785 0.00000 0.00003 -0.00011 -0.00008 0.94778 D31 3.07041 0.00000 0.00002 -0.00007 -0.00005 3.07036 D32 -1.09653 0.00000 0.00000 -0.00010 -0.00010 -1.09663 D33 3.07284 0.00000 0.00004 -0.00007 -0.00003 3.07281 D34 -1.08779 0.00000 0.00003 -0.00003 0.00000 -1.08779 D35 1.02846 0.00000 0.00001 -0.00006 -0.00005 1.02840 D36 -1.11509 0.00000 0.00004 -0.00010 -0.00006 -1.11515 D37 1.00747 0.00000 0.00003 -0.00006 -0.00003 1.00743 D38 3.12371 0.00000 0.00001 -0.00009 -0.00008 3.12363 D39 -1.04022 0.00000 0.00001 -0.00004 -0.00003 -1.04025 D40 1.09154 0.00000 0.00001 -0.00004 -0.00003 1.09151 D41 -3.12863 0.00000 0.00002 -0.00004 -0.00001 -3.12864 D42 3.12967 0.00000 0.00002 -0.00005 -0.00003 3.12964 D43 -1.02176 0.00000 0.00002 -0.00005 -0.00003 -1.02179 D44 1.04127 0.00000 0.00004 -0.00005 -0.00002 1.04125 D45 1.02520 0.00000 0.00003 -0.00002 0.00001 1.02521 D46 -3.12623 0.00000 0.00003 -0.00002 0.00001 -3.12622 D47 -1.06321 0.00000 0.00004 -0.00002 0.00002 -1.06318 D48 -0.02977 0.00000 0.00001 0.00006 0.00007 -0.02969 D49 -3.13891 0.00000 0.00003 0.00004 0.00007 -3.13884 D50 2.04268 0.00000 0.00002 0.00005 0.00007 2.04275 D51 -1.06647 0.00000 0.00004 0.00003 0.00007 -1.06640 D52 -2.13164 0.00000 0.00001 0.00003 0.00004 -2.13160 D53 1.04240 0.00000 0.00003 0.00001 0.00004 1.04244 D54 1.00612 0.00000 0.00001 -0.00011 -0.00010 1.00602 D55 3.10285 0.00000 0.00002 -0.00010 -0.00009 3.10276 D56 -1.08935 0.00000 0.00001 -0.00009 -0.00009 -1.08944 D57 -1.13243 0.00000 0.00000 -0.00011 -0.00011 -1.13254 D58 0.96430 0.00000 0.00002 -0.00011 -0.00009 0.96421 D59 3.05529 0.00000 0.00000 -0.00010 -0.00009 3.05519 D60 3.08407 0.00000 -0.00001 -0.00012 -0.00013 3.08394 D61 -1.10238 0.00000 0.00000 -0.00011 -0.00011 -1.10250 D62 0.98860 0.00000 -0.00001 -0.00010 -0.00012 0.98849 D63 2.36922 0.00000 -0.00006 0.00008 0.00002 2.36924 D64 -0.78758 0.00000 -0.00004 0.00010 0.00006 -0.78752 D65 -1.76530 0.00000 -0.00007 0.00009 0.00002 -1.76528 D66 1.36109 0.00000 -0.00005 0.00010 0.00005 1.36114 D67 0.30921 0.00000 -0.00006 0.00009 0.00003 0.30924 D68 -2.84759 0.00000 -0.00004 0.00011 0.00006 -2.84753 D69 -0.01464 0.00000 -0.00001 0.00001 0.00000 -0.01464 D70 3.13785 0.00000 -0.00001 0.00000 -0.00002 3.13783 D71 3.10412 0.00000 0.00000 -0.00002 -0.00002 3.10411 D72 -0.02657 0.00000 0.00000 -0.00003 -0.00003 -0.02661 D73 2.83211 0.00000 0.00008 -0.00001 0.00008 2.83218 D74 -0.30745 0.00000 0.00007 0.00000 0.00007 -0.30738 D75 -0.32088 0.00000 0.00009 0.00000 0.00009 -0.32079 D76 2.82275 0.00000 0.00007 0.00001 0.00009 2.82283 D77 3.13212 0.00000 -0.00001 0.00001 0.00000 3.13211 D78 -0.02833 0.00000 -0.00001 0.00001 0.00000 -0.02832 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00001 0.00000 0.00001 3.11125 D81 -3.13575 0.00000 0.00000 -0.00001 0.00000 -3.13575 D82 -0.00038 0.00000 0.00001 -0.00002 -0.00001 -0.00039 D83 0.00784 0.00000 -0.00001 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 -0.00001 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14028 D97 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00001 0.00001 -3.13537 D99 3.13857 0.00000 0.00001 0.00000 0.00001 3.13858 D100 0.00322 0.00000 0.00001 0.00001 0.00002 0.00324 D101 -3.10928 0.00000 0.00001 -0.00001 -0.00001 -3.10929 D102 0.02669 0.00000 0.00001 -0.00001 -0.00001 0.02669 D103 0.00160 0.00000 -0.00001 0.00001 0.00000 0.00160 D104 3.13758 0.00000 -0.00001 0.00001 -0.00001 3.13757 D105 -0.02271 0.00000 0.00000 0.00003 0.00003 -0.02268 D106 3.10818 0.00000 -0.00001 0.00001 0.00000 3.10818 D107 -3.13282 0.00000 0.00002 0.00000 0.00003 -3.13279 D108 -0.00193 0.00000 0.00001 -0.00001 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14059 0.00000 0.00002 0.00000 0.00002 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00031 D115 -0.00094 0.00000 0.00002 -0.00001 0.00001 -0.00093 D116 3.13996 0.00000 -0.00001 -0.00001 -0.00001 3.13995 D117 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00063 D118 3.14121 0.00000 -0.00002 0.00000 -0.00003 3.14118 D119 -3.14025 0.00000 0.00001 0.00001 0.00001 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 -0.00001 -0.00001 -0.00002 3.13187 D122 0.00081 0.00000 0.00000 0.00000 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 -0.00001 -0.00870 D124 -3.13977 0.00000 0.00001 0.00001 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000742 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-1.350377D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992689 7.926432 6.675216 2 9 0 -2.011065 10.810997 2.836104 3 9 0 2.407409 9.475378 -0.003971 4 8 0 1.073031 8.394043 4.466437 5 7 0 1.118156 11.166348 5.086421 6 7 0 2.147185 10.903146 5.923344 7 7 0 2.707590 12.541096 4.468252 8 7 0 -0.510672 7.358257 6.485510 9 7 0 3.788971 4.284323 11.981103 10 6 0 3.071321 11.752065 5.513825 11 6 0 1.472692 12.138107 4.227550 12 6 0 -0.105287 10.395417 5.143724 13 6 0 -0.065004 9.168791 4.191150 14 6 0 -1.364865 8.317894 4.370470 15 6 0 -1.371860 7.102395 3.432224 16 6 0 -1.498449 7.858173 5.798814 17 6 0 -2.208922 7.235716 8.039350 18 6 0 -0.890400 7.007786 7.764699 19 6 0 2.997860 4.746799 11.270250 20 6 0 0.110315 6.430669 8.681373 21 6 0 -0.108028 6.400586 10.064067 22 6 0 0.833030 5.846195 10.916674 23 6 0 2.017937 5.318695 10.390733 24 6 0 2.251945 5.351406 9.011793 25 6 0 1.301508 5.904613 8.167971 26 6 0 0.059966 9.653250 2.749254 27 6 0 1.185374 9.328254 1.994120 28 6 0 1.309394 9.803661 0.698802 29 6 0 0.347677 10.603836 0.104626 30 6 0 -0.780748 10.934359 0.846660 31 6 0 -0.903042 10.458129 2.140658 32 1 0 4.039898 11.808398 5.990018 33 1 0 0.808833 12.516120 3.463443 34 1 0 0.910387 7.951885 5.318852 35 1 0 -2.220227 8.954573 4.134092 36 1 0 -2.757325 7.021959 8.944579 37 1 0 -1.011328 6.828053 10.485178 38 1 0 0.658497 5.828317 11.986259 39 1 0 3.171101 4.943215 8.607380 40 1 0 1.476696 5.926477 7.098881 41 1 0 1.959915 8.709437 2.426654 42 1 0 0.479545 10.958402 -0.910330 43 1 0 -1.565107 11.557195 0.433598 44 1 0 -0.945419 11.045590 4.897715 45 1 0 -0.212896 10.060187 6.175671 46 1 0 -0.491248 6.482548 3.613202 47 1 0 -2.267216 6.499195 3.598972 48 1 0 -1.363800 7.424639 2.388591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901334 0.000000 3 F 8.727648 5.419670 0.000000 4 O 4.650532 4.243972 4.788988 0.000000 5 N 5.469952 3.870687 5.516670 2.841143 0.000000 6 N 5.987023 5.179824 6.102401 3.093862 1.352264 7 N 7.658916 5.284208 5.430425 4.457559 2.190518 8 N 2.553275 5.243162 7.423663 2.767242 4.371738 9 N 9.349240 12.643926 13.133840 8.985339 10.101097 10 C 7.263367 5.821206 6.005843 4.045552 2.083409 11 C 6.608245 3.979184 5.086216 3.772905 1.344496 12 C 4.096150 3.021557 5.801628 2.419225 1.447214 13 C 4.035515 2.884466 4.879126 1.403973 2.488295 14 C 2.848668 2.997901 5.891142 2.440973 3.845994 15 C 3.717946 3.810206 5.632172 2.952193 5.045024 16 C 1.733635 4.214213 7.179373 2.945318 4.277633 17 C 1.718208 6.316292 9.540525 4.987850 5.936254 18 C 2.539784 6.325453 8.792997 4.081091 5.338643 19 C 8.192134 11.532503 12.239941 7.956081 9.109536 20 C 3.986302 7.606227 9.485890 4.748405 6.030430 21 C 4.704656 8.678521 10.823455 6.058237 6.999499 22 C 6.078937 9.901199 11.615082 6.939358 7.897923 23 C 6.761045 10.172052 11.201767 6.741505 7.946092 24 C 6.292577 9.280059 9.915408 5.595331 7.106868 25 C 4.975560 7.967091 8.986324 4.466634 6.100445 26 C 5.264388 2.374256 3.622482 2.358096 2.978520 27 C 6.429151 3.622801 2.346782 2.645321 3.597976 28 C 7.599305 4.075320 1.344358 4.029636 4.598335 29 C 7.842142 3.614906 2.351108 4.943149 5.072310 30 C 6.921876 2.342389 3.607845 4.795048 4.651368 31 C 5.598065 1.354945 4.065012 3.684367 3.642023 32 H 8.062036 6.896095 6.635955 4.772988 3.124947 33 H 6.769955 3.354523 4.881037 4.250567 2.133453 34 H 4.132115 4.782618 5.735378 0.973945 3.229546 35 H 2.847997 2.274825 6.229753 3.357111 4.116270 36 H 2.454277 7.226837 10.619336 6.050455 6.861538 37 H 4.432610 8.681684 11.345411 6.559125 7.245832 38 H 6.777936 10.755416 12.654065 7.956287 8.735767 39 H 7.115134 9.725910 9.761101 5.784247 7.439027 40 H 4.914744 7.361676 7.994463 3.630646 5.624482 41 H 6.572037 4.511417 2.587442 2.246498 3.717437 42 H 8.876360 4.501182 2.595671 5.986467 6.034243 43 H 7.360586 2.554941 4.506253 5.764468 5.385296 44 H 4.132792 2.332568 6.142765 3.360185 2.075701 45 H 3.539732 3.866502 6.737654 2.711296 2.044934 46 H 4.209268 4.652869 5.517535 2.613196 5.167063 47 H 3.467938 4.386253 6.609917 3.937030 5.954458 48 H 4.613050 3.476584 4.914459 3.345943 5.238203 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466148 6.425603 0.000000 9 N 9.121443 11.215463 7.624798 0.000000 10 C 1.319998 1.359446 5.751555 9.904941 0.000000 11 C 2.203585 1.321103 5.646157 11.276731 2.087857 12 C 2.437052 3.601733 3.345007 9.962954 3.473946 13 C 3.301857 4.374529 2.956474 9.969679 4.273090 14 C 4.629195 5.867699 2.474661 10.037602 5.725429 15 C 5.747614 6.877117 3.182714 10.375887 6.759759 16 C 4.751633 6.433579 1.302755 8.885376 6.010524 17 C 6.074800 8.066715 2.305100 7.760339 7.393013 18 C 5.271750 7.377644 1.379619 6.862348 6.577982 19 C 8.198394 10.349033 6.482534 1.159764 9.067280 20 C 5.635479 7.863431 2.463302 5.387720 6.864267 21 C 6.519557 8.771928 3.726302 4.831169 7.710466 22 C 7.227248 9.482501 4.871045 3.508567 8.311439 23 C 7.152648 9.365601 5.079807 2.595335 8.141381 24 C 6.353842 8.517219 4.247541 3.509689 7.339999 25 C 5.544264 7.727089 2.868406 4.832472 6.661038 26 C 3.999196 4.278379 4.421790 11.311846 4.595229 27 C 4.340987 4.331377 5.189417 11.487375 4.671186 28 C 5.404313 4.863873 6.540538 12.802410 5.484989 29 C 6.097974 5.325730 7.210147 13.886304 6.164097 30 C 5.860587 5.278829 6.682670 13.750677 6.106513 31 C 4.879614 4.774213 5.351719 12.528576 5.371040 32 H 2.099116 2.151200 6.384118 9.621214 1.080775 33 H 3.231715 2.148382 6.121890 12.214509 3.147491 34 H 3.256535 5.001431 1.932071 8.131595 4.375958 35 H 5.106138 6.103949 3.316620 10.931481 6.142483 36 H 6.945913 8.964580 3.347770 7.718104 8.253308 37 H 6.884252 9.092448 4.065601 5.634823 8.101127 38 H 8.045435 10.284970 5.828028 3.490532 9.099720 39 H 6.616134 8.664584 4.887761 3.492550 7.479336 40 H 5.157391 7.224161 2.525045 5.646182 6.244414 41 H 4.132103 4.405537 4.940021 10.687122 4.474755 42 H 7.034428 6.033096 8.284928 14.889079 6.972587 43 H 6.659294 5.958392 7.441005 14.659661 6.880635 44 H 3.261350 3.970574 4.038134 10.876744 4.124669 45 H 2.518776 4.195167 2.735891 9.114745 3.753207 46 H 5.642675 6.904324 3.002899 9.652680 6.638680 47 H 6.654655 7.874575 3.486479 10.575593 7.730413 48 H 6.076307 6.861439 4.185329 11.332648 6.940028 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344050 1.553587 0.000000 14 C 4.760902 2.549620 1.563912 0.000000 15 C 5.838015 3.921408 2.560046 1.535510 0.000000 16 C 5.441910 2.967769 2.521323 1.506438 2.487564 17 C 7.219248 4.774269 4.810593 3.917170 4.684448 18 C 6.664520 4.354533 4.256933 3.669100 4.360172 19 C 10.322654 8.892172 8.890939 8.910278 9.277819 20 C 7.366645 5.317957 5.262143 4.931700 5.495601 21 C 8.335632 6.337859 6.492762 6.137814 6.787574 22 C 9.205526 7.409643 7.555050 7.334359 7.902947 23 C 9.207959 7.603439 7.589249 7.528752 7.943120 24 C 8.339996 6.779420 6.571093 6.589631 6.879644 25 C 7.376495 5.593967 5.323280 5.230152 5.568561 26 C 3.218022 2.512292 1.526231 2.538042 3.003903 27 C 3.600838 3.567163 2.532946 3.629268 3.682667 28 C 4.234190 4.702003 3.806380 4.779154 4.685889 29 C 4.540720 5.063706 4.350786 5.133785 5.127358 30 C 4.237619 4.383089 3.849043 4.427676 4.660311 31 C 3.580719 3.107853 2.563049 3.125052 3.626139 32 H 3.131382 4.460413 5.201314 6.634608 7.614191 33 H 1.080491 2.855931 3.535218 4.813810 5.836508 34 H 4.362520 2.652001 1.924567 2.492020 3.080528 35 H 4.876605 2.751066 2.166595 1.092190 2.154741 36 H 8.143610 5.732367 5.869631 4.953874 5.684368 37 H 8.574668 6.486765 6.781546 6.303512 7.067489 38 H 10.033640 8.262085 8.511518 8.263911 8.883531 39 H 8.592670 7.242799 6.915992 7.065044 7.216840 40 H 6.843165 5.128034 4.619993 4.608424 4.789721 41 H 3.903382 3.806581 2.724839 3.871161 3.833338 42 H 5.364313 6.108237 5.433631 6.185546 6.095431 43 H 4.894870 5.066171 4.698296 5.102169 5.373485 44 H 2.736782 1.090444 2.190146 2.809671 4.228275 45 H 3.309703 1.090355 2.180546 2.760683 4.197408 46 H 6.018291 4.219243 2.780577 2.169137 1.091989 47 H 6.795540 4.716010 3.511006 2.171892 1.092391 48 H 5.800365 4.242657 2.824563 2.173878 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226564 1.365975 0.000000 19 C 7.735247 6.613924 5.702588 0.000000 20 C 3.596531 2.537549 1.474715 4.227956 0.000000 21 C 4.717014 3.034910 2.503576 3.719734 1.400151 22 C 5.972967 4.411715 3.775506 2.453605 2.420846 23 C 6.316616 5.202914 4.267025 1.435571 2.792386 24 C 5.538282 4.939190 3.764726 2.454092 2.420860 25 C 4.155606 3.756527 2.486781 3.720521 1.399736 26 C 3.866623 6.243191 5.749466 10.262155 6.751118 27 C 4.882596 7.241876 6.556904 10.503400 7.366893 28 C 6.138325 8.535604 7.910936 11.839690 8.748503 29 C 6.585637 8.991122 8.552259 12.884079 9.541082 30 C 5.873827 8.213064 7.955455 12.697046 9.080746 31 C 4.527294 6.847177 6.598096 11.453635 7.747792 32 H 6.805448 8.009802 7.106561 8.878787 7.183661 33 H 5.698595 7.611074 7.192353 11.229444 8.046579 34 H 2.457975 4.200488 3.180617 7.074549 3.776342 35 H 2.119990 4.266807 4.328941 9.790737 5.699060 36 H 3.489966 1.079758 2.208558 6.611146 2.939772 37 H 4.822907 2.753633 2.729089 4.584926 2.160950 38 H 6.859825 5.077495 4.648848 2.674877 3.403762 39 H 6.179783 5.875616 4.633395 2.675718 3.403881 40 H 3.777977 4.022731 2.686203 4.594115 2.150695 41 H 4.904732 7.145167 6.286067 9.746231 6.909075 42 H 7.650915 10.058977 9.630174 13.902966 10.613080 43 H 6.517112 8.771382 8.654328 13.588052 9.854648 44 H 3.358191 5.097200 4.952423 9.789454 6.060374 45 H 2.577505 3.928748 3.507303 8.030926 4.422263 46 H 2.771949 4.807125 4.203585 8.591687 5.104011 47 H 2.697616 4.501424 4.416738 9.467862 5.611430 48 H 3.440306 5.716730 5.412986 10.250793 6.539120 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407680 1.399599 0.000000 24 C 2.788822 2.426254 1.399037 0.000000 25 C 2.414118 2.788952 2.407746 1.386147 0.000000 26 C 8.007155 9.044227 9.000789 7.907592 6.704938 27 C 8.681485 9.584407 9.341993 8.136376 7.060541 28 C 10.064701 10.967833 10.702825 9.477172 8.425623 29 C 10.819679 11.822482 11.684454 10.514365 9.381365 30 C 10.294088 11.397318 11.421806 10.345819 9.123362 31 C 8.937344 10.064906 10.149366 9.123872 7.869120 32 H 7.940252 8.372802 8.097584 7.349874 6.862721 33 H 9.044813 10.001957 10.062416 9.176049 8.129412 34 H 5.095171 5.981264 5.821025 4.711696 3.530124 35 H 6.793294 8.061502 8.386131 7.534925 6.162553 36 H 2.942471 4.261717 5.272153 5.280914 4.280854 37 H 1.084441 2.133516 3.385783 3.873022 3.401676 38 H 2.147061 1.083878 2.157196 3.407927 3.872803 39 H 3.872796 3.408048 2.156645 1.083982 2.147729 40 H 3.395359 3.872505 3.390963 2.142650 1.083569 41 H 8.242407 9.030419 8.656042 7.397683 6.423649 42 H 11.897745 12.889439 12.723481 11.533791 10.422666 43 H 11.020872 12.176266 12.284202 11.254649 9.999484 44 H 6.997748 8.150120 8.470658 7.718322 6.494067 45 H 5.340721 6.428748 6.724962 6.024254 4.850925 46 H 6.462758 7.449790 7.320211 6.160306 4.928885 47 H 6.816838 7.974127 8.116904 7.144149 5.827956 48 H 7.844653 8.946829 8.938983 7.825516 6.543361 26 27 28 29 30 26 C 0.000000 27 C 1.393697 0.000000 28 C 2.405836 1.385367 0.000000 29 C 2.824969 2.428792 1.385000 0.000000 30 C 2.442930 2.786014 2.380973 1.390396 0.000000 31 C 1.394849 2.378986 2.720689 2.393941 1.384262 32 H 5.566603 5.501511 6.282642 7.051333 7.103288 33 H 3.044158 3.530324 3.905283 3.892447 3.446200 34 H 3.196981 3.608858 4.993310 5.876873 5.635210 35 H 2.757754 4.039460 4.998038 5.054779 4.098641 36 H 7.296771 8.317016 9.605671 10.030735 9.208150 37 H 8.305054 9.120009 10.488715 11.129208 10.479310 38 H 10.015518 10.600471 11.984728 12.809191 12.338304 39 H 8.135184 8.179663 9.467602 10.597696 10.570699 40 H 5.900441 6.141298 7.484755 8.489521 8.322572 41 H 2.145847 1.081634 2.146153 3.402921 3.867543 42 H 3.907944 3.404616 2.147413 1.083164 2.162390 43 H 3.410005 3.868921 3.377569 2.162373 1.083404 44 H 2.750509 3.990037 4.925185 4.984069 4.055926 45 H 3.461269 4.469480 5.690278 6.121060 5.430009 46 H 3.332205 3.678387 4.771355 5.477126 5.249398 47 H 4.010719 4.743365 5.667683 5.991344 5.427291 48 H 2.669062 3.205877 3.957411 4.272346 3.877581 31 32 33 34 35 31 C 0.000000 32 H 6.408857 0.000000 33 H 2.985900 4.162239 0.000000 34 H 4.435166 5.011685 4.927991 0.000000 35 H 2.823019 7.125864 4.723303 3.494250 0.000000 36 H 7.844678 8.822793 8.540852 5.240494 5.211934 37 H 9.100559 8.397927 9.218018 5.625558 6.805866 38 H 10.991333 9.118670 10.834560 7.001949 8.928441 39 H 9.425041 7.398387 9.454591 4.997733 8.072652 40 H 7.126219 6.511265 7.555518 2.755265 5.623751 41 H 3.366933 5.160179 4.109837 3.168629 4.522059 42 H 3.386791 7.811108 4.654547 6.930187 6.062202 43 H 2.135493 7.896391 3.966748 6.556831 4.571266 44 H 2.819268 5.160270 2.701295 3.632132 2.565270 45 H 4.112905 4.601843 3.798910 2.537881 3.069171 46 H 4.259484 7.385473 6.173867 2.651939 3.061307 47 H 4.434052 8.583964 6.758982 3.894286 2.513452 48 H 3.078284 7.835022 5.639044 3.746511 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726991 2.457851 0.000000 39 H 6.291352 4.956959 4.302720 0.000000 40 H 4.746959 4.297686 4.956364 2.472525 0.000000 41 H 8.220906 8.792480 10.068793 7.338445 5.459677 42 H 11.094690 12.212292 13.880627 11.576431 9.511154 43 H 9.717332 11.122306 13.085428 11.532003 9.240322 44 H 5.987464 7.000835 8.946504 8.242956 6.075944 45 H 4.834440 5.445735 7.240924 6.599094 4.560109 46 H 5.818046 6.900283 8.476911 6.381548 4.041284 47 H 5.393422 7.007512 8.908224 7.555165 5.156961 48 H 6.714539 8.126184 9.937462 8.086787 5.700854 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950533 2.518988 0.000000 44 H 4.472664 5.980930 4.535867 0.000000 45 H 4.538807 7.176189 6.086124 1.772225 0.000000 46 H 3.517830 6.437240 6.084003 4.762101 4.409448 47 H 4.912040 6.911081 6.007988 4.909541 4.851833 48 H 3.563599 5.173808 4.576083 4.425159 4.755278 46 47 48 46 H 0.000000 47 H 1.776104 0.000000 48 H 1.774416 1.771336 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320443 0.0729830 0.0655362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5214255265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4789708000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000054 -0.000039 0.000055 Rot= 1.000000 0.000001 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3659 3471. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 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 -0.000001265 0.000003112 -0.000000796 2 9 0.000002945 0.000000415 -0.000002230 3 9 0.000002742 -0.000001391 -0.000003797 4 8 -0.000000955 -0.000008886 0.000007258 5 7 0.000003640 0.000007757 -0.000004040 6 7 0.000006042 0.000001966 0.000000764 7 7 0.000005583 0.000001945 -0.000000569 8 7 -0.000006260 0.000001318 0.000000810 9 7 -0.000003288 -0.000000871 -0.000004994 10 6 -0.000000260 -0.000008360 0.000002687 11 6 -0.000002564 -0.000005591 0.000005335 12 6 -0.000005462 -0.000010021 0.000000922 13 6 -0.000003945 0.000013761 -0.000006898 14 6 -0.000002782 -0.000004283 0.000004559 15 6 0.000002733 0.000007730 0.000003132 16 6 0.000006842 0.000001786 -0.000000233 17 6 -0.000003101 0.000001226 -0.000002400 18 6 0.000001553 0.000000327 -0.000000913 19 6 0.000005112 -0.000006313 0.000003629 20 6 0.000001763 -0.000000993 0.000003370 21 6 -0.000000174 -0.000000363 -0.000002522 22 6 0.000005366 -0.000003493 -0.000002968 23 6 -0.000004913 0.000001103 -0.000002630 24 6 -0.000000364 -0.000001699 0.000002146 25 6 -0.000000606 -0.000002077 -0.000001515 26 6 -0.000002003 -0.000001127 0.000002988 27 6 0.000003388 -0.000000867 -0.000003994 28 6 -0.000006611 -0.000000130 0.000010711 29 6 0.000000253 0.000001959 -0.000005091 30 6 0.000001463 0.000001265 0.000000905 31 6 -0.000003710 0.000002465 0.000006890 32 1 0.000002912 -0.000000499 -0.000002131 33 1 0.000000916 0.000001075 -0.000000792 34 1 0.000003070 0.000002878 -0.000005515 35 1 -0.000002530 0.000001846 0.000000825 36 1 0.000002611 0.000001079 0.000001097 37 1 0.000000326 0.000000215 0.000000261 38 1 0.000000802 -0.000001291 -0.000000034 39 1 -0.000001168 -0.000002277 -0.000001676 40 1 -0.000001408 -0.000000225 -0.000000875 41 1 -0.000001217 0.000000336 -0.000001748 42 1 -0.000002087 0.000001275 0.000001196 43 1 -0.000000159 0.000002122 0.000000331 44 1 0.000002222 0.000001138 -0.000001543 45 1 0.000002931 0.000001648 0.000001521 46 1 -0.000003073 -0.000000641 -0.000001073 47 1 -0.000003548 -0.000000025 0.000000013 48 1 -0.000001760 -0.000000322 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013761 RMS 0.000003547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006586 RMS 0.000001526 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= 6.33D-10 DEPred=-1.35D-09 R=-4.69D-01 Trust test=-4.69D-01 RLast= 5.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00011 0.00267 0.00335 0.00600 Eigenvalues --- 0.00646 0.00936 0.01124 0.01269 0.01658 Eigenvalues --- 0.01819 0.01926 0.02004 0.02042 0.02105 Eigenvalues --- 0.02145 0.02158 0.02177 0.02190 0.02209 Eigenvalues --- 0.02219 0.02224 0.02230 0.02241 0.02250 Eigenvalues --- 0.02263 0.02279 0.02316 0.02399 0.02460 Eigenvalues --- 0.02481 0.03240 0.04001 0.04143 0.04526 Eigenvalues --- 0.04841 0.04993 0.05233 0.05466 0.05553 Eigenvalues --- 0.05745 0.05906 0.06444 0.06596 0.06973 Eigenvalues --- 0.07898 0.08352 0.08529 0.09342 0.11485 Eigenvalues --- 0.12611 0.15057 0.15515 0.15775 0.15900 Eigenvalues --- 0.15956 0.15986 0.15995 0.16005 0.16014 Eigenvalues --- 0.16024 0.16049 0.16145 0.17453 0.18063 Eigenvalues --- 0.19051 0.19693 0.20650 0.21888 0.22086 Eigenvalues --- 0.22493 0.22614 0.23273 0.23450 0.23796 Eigenvalues --- 0.24131 0.24527 0.24888 0.24917 0.24993 Eigenvalues --- 0.25112 0.25773 0.26421 0.26896 0.27175 Eigenvalues --- 0.28610 0.29611 0.29983 0.30160 0.30918 Eigenvalues --- 0.32458 0.33567 0.33918 0.34473 0.34521 Eigenvalues --- 0.34570 0.34782 0.34935 0.35202 0.35379 Eigenvalues --- 0.35444 0.35508 0.35532 0.35571 0.35592 Eigenvalues --- 0.35678 0.35949 0.36065 0.36403 0.37225 Eigenvalues --- 0.38149 0.39556 0.40486 0.42230 0.42800 Eigenvalues --- 0.43027 0.43179 0.45312 0.45919 0.46346 Eigenvalues --- 0.46754 0.47106 0.47487 0.47803 0.47937 Eigenvalues --- 0.48152 0.48717 0.50464 0.52563 0.52965 Eigenvalues --- 0.53714 0.54241 0.56112 0.59201 0.60459 Eigenvalues --- 0.64354 0.67065 1.27273 Eigenvalue 1 is 3.59D-06 Eigenvector: D75 D76 D73 D74 D18 1 -0.35935 -0.35246 -0.32487 -0.31798 0.28090 D19 D17 D15 D16 D7 1 0.27957 0.22608 0.16330 0.16197 -0.15351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.16166610D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00466 -0.04005 0.12934 0.91576 -0.00970 Iteration 1 RMS(Cart)= 0.00019659 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 3.27610 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 -0.00001 0.00001 0.00000 2.56047 R4 2.54047 0.00001 0.00002 -0.00001 0.00001 2.54048 R5 2.65312 0.00001 0.00002 -0.00002 0.00000 2.65313 R6 1.84049 -0.00001 -0.00002 0.00000 -0.00001 1.84047 R7 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54073 0.00000 -0.00001 0.00000 -0.00001 2.54072 R9 2.73484 0.00001 0.00002 -0.00001 0.00002 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49652 0.00000 0.00001 -0.00001 0.00000 2.49652 R13 2.46185 0.00000 -0.00001 0.00001 0.00000 2.46185 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93585 0.00000 -0.00002 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95537 R22 2.88416 0.00000 -0.00002 -0.00001 -0.00002 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00002 2.90168 R24 2.84676 0.00000 -0.00001 0.00000 -0.00002 2.84674 R25 2.06394 0.00000 0.00001 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 -0.00001 2.06355 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 -0.00001 0.00000 2.78681 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64590 0.00000 -0.00001 -0.00001 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00001 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64486 0.00000 -0.00001 0.00000 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 -0.00001 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00001 0.00000 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 0.00000 1.56316 A2 1.86165 0.00000 0.00002 0.00000 0.00002 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00001 0.00002 2.11196 A5 2.25652 0.00000 -0.00001 -0.00001 -0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 -0.00001 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 -0.00001 0.00000 1.95792 A9 2.00928 0.00000 0.00000 -0.00001 0.00000 2.00928 A10 2.12263 0.00000 0.00002 0.00000 0.00002 2.12265 A11 2.15125 0.00000 -0.00002 0.00001 -0.00002 2.15124 A12 1.92898 0.00000 0.00000 0.00000 0.00001 1.92898 A13 2.14433 0.00000 0.00000 -0.00002 -0.00001 2.14431 A14 2.20986 0.00000 -0.00001 0.00002 0.00001 2.20986 A15 1.95454 0.00000 0.00002 0.00000 0.00002 1.95455 A16 1.90156 0.00000 -0.00003 -0.00002 -0.00005 1.90151 A17 1.85947 0.00000 -0.00001 0.00002 0.00001 1.85949 A18 1.93094 0.00000 -0.00002 -0.00001 -0.00003 1.93091 A19 1.91783 0.00000 0.00002 0.00001 0.00004 1.91787 A20 1.89737 0.00000 0.00002 0.00000 0.00002 1.89739 A21 1.91398 0.00000 0.00001 0.00002 0.00003 1.91401 A22 1.92944 0.00000 -0.00003 0.00000 -0.00003 1.92940 A23 1.86924 0.00000 0.00000 -0.00001 -0.00001 1.86923 A24 1.91529 0.00000 -0.00001 0.00000 0.00000 1.91529 A25 1.90791 0.00000 0.00001 -0.00003 -0.00001 1.90790 A26 1.92739 0.00000 0.00002 0.00001 0.00003 1.92742 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92672 0.00000 -0.00001 -0.00001 -0.00001 1.92671 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91493 0.00000 0.00000 0.00000 0.00001 1.91494 A31 1.90248 0.00000 -0.00001 0.00000 0.00000 1.90248 A32 1.88984 0.00000 0.00000 0.00001 0.00000 1.88984 A33 1.92239 0.00000 0.00002 0.00001 0.00003 1.92242 A34 1.92577 0.00000 0.00000 -0.00001 -0.00001 1.92576 A35 1.92863 0.00000 0.00002 -0.00002 -0.00001 1.92863 A36 1.89889 0.00000 -0.00002 0.00001 -0.00001 1.89888 A37 1.89638 0.00000 -0.00001 0.00001 0.00000 1.89638 A38 1.89104 0.00000 -0.00002 0.00000 -0.00001 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14568 0.00000 -0.00002 -0.00001 -0.00004 2.14564 A41 2.15275 0.00000 0.00002 0.00001 0.00003 2.15278 A42 1.92597 0.00000 0.00001 0.00000 0.00000 1.92597 A43 2.11006 0.00000 0.00002 0.00001 0.00002 2.11008 A44 2.24693 0.00000 -0.00002 0.00000 -0.00003 2.24691 A45 1.99294 0.00000 -0.00001 0.00001 0.00000 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11348 0.00000 0.00000 0.00000 0.00001 2.11348 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 A53 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00001 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08506 0.00000 -0.00001 -0.00001 -0.00001 2.08504 A65 2.09187 0.00000 0.00001 0.00001 0.00001 2.09189 A66 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A67 2.13986 0.00000 0.00000 0.00001 0.00000 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08861 A71 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07597 0.00000 -0.00001 0.00000 -0.00001 2.07596 A74 2.13793 0.00000 0.00001 -0.00001 0.00001 2.13794 A75 2.06228 0.00000 -0.00001 0.00001 -0.00001 2.06227 A76 2.10201 0.00000 0.00002 -0.00001 0.00001 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08151 0.00000 0.00001 0.00000 0.00000 2.08152 A79 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00001 0.00000 0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00000 -0.00001 2.05154 A83 2.14765 0.00000 -0.00001 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14226 0.00000 -0.00001 0.00001 0.00000 3.14226 D1 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00013 D2 3.12788 0.00000 -0.00002 -0.00001 -0.00003 3.12785 D3 0.00813 0.00000 0.00001 0.00000 0.00000 0.00813 D4 -3.11270 0.00000 -0.00002 0.00002 0.00000 -3.11270 D5 1.25636 0.00000 -0.00009 -0.00008 -0.00017 1.25618 D6 -0.85772 0.00000 -0.00007 -0.00010 -0.00017 -0.85789 D7 -2.95832 0.00000 -0.00007 -0.00010 -0.00018 -2.95850 D8 0.00533 0.00000 -0.00001 0.00000 -0.00001 0.00532 D9 3.08616 0.00000 -0.00004 0.00007 0.00003 3.08620 D10 -0.00648 0.00000 0.00001 0.00000 0.00001 -0.00647 D11 -3.14114 0.00000 0.00000 -0.00002 -0.00001 -3.14115 D12 -3.08077 0.00000 0.00003 -0.00008 -0.00005 -3.08082 D13 0.06775 0.00000 0.00003 -0.00010 -0.00007 0.06769 D14 -1.58743 0.00000 0.00016 0.00007 0.00023 -1.58720 D15 2.55396 0.00000 0.00019 0.00011 0.00030 2.55426 D16 0.50989 0.00000 0.00019 0.00010 0.00030 0.51019 D17 1.48019 0.00000 0.00013 0.00016 0.00029 1.48047 D18 -0.66161 0.00000 0.00016 0.00019 0.00035 -0.66126 D19 -2.70568 0.00000 0.00016 0.00019 0.00035 -2.70533 D20 -0.00266 0.00000 0.00001 0.00001 0.00002 -0.00264 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00104 0.00000 -0.00001 -0.00001 -0.00001 -0.00105 D23 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00445 0.00000 0.00000 0.00001 0.00000 0.00446 D25 3.13879 0.00000 0.00000 0.00002 0.00002 3.13882 D26 -0.00837 0.00000 0.00000 0.00000 0.00001 -0.00837 D27 -3.13606 0.00000 0.00002 0.00001 0.00003 -3.13603 D28 0.01504 0.00000 0.00000 -0.00001 0.00000 0.01504 D29 -3.13657 0.00000 -0.00001 -0.00002 -0.00004 -3.13660 D30 0.94778 0.00000 0.00011 -0.00005 0.00006 0.94784 D31 3.07036 0.00000 0.00007 -0.00003 0.00004 3.07040 D32 -1.09663 0.00000 0.00010 -0.00004 0.00006 -1.09657 D33 3.07281 0.00000 0.00006 -0.00008 -0.00002 3.07279 D34 -1.08779 0.00000 0.00003 -0.00007 -0.00004 -1.08783 D35 1.02840 0.00000 0.00006 -0.00007 -0.00002 1.02838 D36 -1.11515 0.00000 0.00009 -0.00008 0.00001 -1.11514 D37 1.00743 0.00000 0.00005 -0.00007 -0.00001 1.00742 D38 3.12363 0.00000 0.00008 -0.00007 0.00001 3.12364 D39 -1.04025 0.00000 0.00003 0.00001 0.00004 -1.04020 D40 1.09151 0.00000 0.00003 0.00001 0.00005 1.09155 D41 -3.12864 0.00000 0.00004 0.00001 0.00005 -3.12859 D42 3.12964 0.00000 0.00005 -0.00002 0.00003 3.12967 D43 -1.02179 0.00000 0.00005 -0.00002 0.00003 -1.02176 D44 1.04125 0.00000 0.00005 -0.00002 0.00003 1.04128 D45 1.02521 0.00000 0.00002 0.00001 0.00003 1.02524 D46 -3.12622 0.00000 0.00002 0.00001 0.00003 -3.12619 D47 -1.06318 0.00000 0.00002 0.00001 0.00003 -1.06315 D48 -0.02969 0.00000 -0.00006 -0.00002 -0.00009 -0.02978 D49 -3.13884 0.00000 -0.00004 -0.00001 -0.00005 -3.13889 D50 2.04275 0.00000 -0.00005 -0.00002 -0.00006 2.04269 D51 -1.06640 0.00000 -0.00003 0.00000 -0.00003 -1.06642 D52 -2.13160 0.00000 -0.00003 -0.00002 -0.00006 -2.13165 D53 1.04244 0.00000 -0.00001 -0.00001 -0.00002 1.04242 D54 1.00602 0.00000 0.00011 0.00000 0.00010 1.00612 D55 3.10276 0.00000 0.00010 0.00001 0.00011 3.10287 D56 -1.08944 0.00000 0.00009 0.00000 0.00009 -1.08935 D57 -1.13254 0.00000 0.00011 0.00000 0.00011 -1.13242 D58 0.96421 0.00000 0.00011 0.00001 0.00012 0.96433 D59 3.05519 0.00000 0.00010 0.00000 0.00010 3.05529 D60 3.08394 0.00000 0.00012 -0.00001 0.00011 3.08405 D61 -1.10250 0.00000 0.00011 0.00000 0.00011 -1.10239 D62 0.98849 0.00000 0.00010 -0.00001 0.00009 0.98858 D63 2.36924 0.00000 -0.00007 0.00009 0.00001 2.36926 D64 -0.78752 0.00000 -0.00009 0.00008 -0.00001 -0.78753 D65 -1.76528 0.00000 -0.00008 0.00009 0.00001 -1.76527 D66 1.36114 0.00000 -0.00009 0.00008 -0.00001 1.36112 D67 0.30924 0.00000 -0.00008 0.00010 0.00002 0.30925 D68 -2.84753 0.00000 -0.00010 0.00009 -0.00001 -2.84754 D69 -0.01464 0.00000 -0.00001 0.00001 0.00000 -0.01464 D70 3.13783 0.00000 0.00001 0.00003 0.00003 3.13786 D71 3.10411 0.00000 0.00002 -0.00002 0.00000 3.10411 D72 -0.02661 0.00000 0.00003 0.00000 0.00003 -0.02657 D73 2.83218 0.00000 0.00002 -0.00025 -0.00023 2.83195 D74 -0.30738 0.00000 0.00000 -0.00025 -0.00024 -0.30763 D75 -0.32079 0.00000 0.00000 -0.00027 -0.00027 -0.32106 D76 2.82283 0.00000 -0.00001 -0.00027 -0.00028 2.82256 D77 3.13211 0.00000 -0.00001 0.00000 -0.00001 3.13210 D78 -0.02832 0.00000 -0.00001 -0.00001 -0.00002 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 -0.00001 -0.00001 3.11124 D81 -3.13575 0.00000 0.00001 0.00000 0.00001 -3.13574 D82 -0.00039 0.00000 0.00002 0.00000 0.00002 -0.00037 D83 0.00783 0.00000 0.00000 0.00001 0.00000 0.00784 D84 -3.13999 0.00000 0.00001 0.00000 0.00001 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 -0.00001 3.13912 D87 -3.11572 0.00000 0.00000 0.00001 0.00001 -3.11571 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 -0.00001 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00001 -3.13118 D93 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D94 0.00261 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 D98 -3.13537 0.00000 -0.00001 0.00000 -0.00001 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 -0.00001 3.13857 D100 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00323 D101 -3.10929 0.00000 0.00001 0.00001 0.00002 -3.10927 D102 0.02669 0.00000 0.00001 0.00002 0.00003 0.02671 D103 0.00160 0.00000 -0.00001 -0.00001 -0.00001 0.00158 D104 3.13757 0.00000 -0.00001 0.00000 0.00000 3.13757 D105 -0.02268 0.00000 -0.00002 -0.00001 -0.00003 -0.02271 D106 3.10818 0.00000 -0.00001 0.00000 -0.00002 3.10817 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00001 0.00001 0.00002 -0.00191 D109 3.13943 0.00000 0.00001 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00001 -0.00001 0.00000 0.00349 D112 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13995 0.00000 0.00001 0.00000 0.00001 3.13996 D117 0.00063 0.00000 -0.00001 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 -0.00001 0.00000 3.14118 D119 -3.14024 0.00000 -0.00001 0.00001 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13187 0.00000 0.00001 -0.00001 0.00000 3.13187 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00080 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001051 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-2.355753D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992647 7.926397 6.675181 2 9 0 -2.011101 10.810901 2.836066 3 9 0 2.407527 9.475568 -0.003907 4 8 0 1.073043 8.393980 4.466372 5 7 0 1.118129 11.166367 5.086364 6 7 0 2.147321 10.903053 5.923061 7 7 0 2.707351 12.541390 4.468258 8 7 0 -0.510616 7.358255 6.485535 9 7 0 3.788881 4.284180 11.981167 10 6 0 3.071323 11.752132 5.513583 11 6 0 1.472445 12.138355 4.227670 12 6 0 -0.105277 10.395366 5.143703 13 6 0 -0.064986 9.168755 4.191122 14 6 0 -1.364833 8.317832 4.370462 15 6 0 -1.371809 7.102323 3.432242 16 6 0 -1.498384 7.858147 5.798812 17 6 0 -2.208901 7.235702 8.039335 18 6 0 -0.890369 7.007789 7.764715 19 6 0 2.997787 4.746684 11.270314 20 6 0 0.110319 6.430655 8.681410 21 6 0 -0.107919 6.400820 10.064119 22 6 0 0.833116 5.846395 10.916737 23 6 0 2.017885 5.318612 10.390786 24 6 0 2.251788 5.351073 9.011824 25 6 0 1.301378 5.904318 8.167993 26 6 0 0.059983 9.653241 2.749249 27 6 0 1.185435 9.328326 1.994139 28 6 0 1.309471 9.803777 0.698846 29 6 0 0.347733 10.603920 0.104657 30 6 0 -0.780726 10.934368 0.846667 31 6 0 -0.903038 10.458099 2.140654 32 1 0 4.039980 11.808445 5.989618 33 1 0 0.808425 12.516477 3.463756 34 1 0 0.910489 7.951924 5.318848 35 1 0 -2.220212 8.954488 4.134075 36 1 0 -2.757299 7.021934 8.944564 37 1 0 -1.011114 6.828515 10.485227 38 1 0 0.658671 5.828713 11.986338 39 1 0 3.170838 4.942659 8.607402 40 1 0 1.476474 5.926006 7.098884 41 1 0 1.959995 8.709530 2.426669 42 1 0 0.479609 10.958521 -0.910286 43 1 0 -1.565100 11.557177 0.433593 44 1 0 -0.945414 11.045525 4.897658 45 1 0 -0.212876 10.060166 6.175662 46 1 0 -0.491250 6.482423 3.613275 47 1 0 -2.267214 6.499170 3.598934 48 1 0 -1.363672 7.424555 2.388606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901286 0.000000 3 F 8.727659 5.419671 0.000000 4 O 4.650517 4.243978 4.788953 0.000000 5 N 5.469939 3.870696 5.516540 2.841224 0.000000 6 N 5.987106 5.179817 6.101997 3.093779 1.352269 7 N 7.658894 5.284168 5.430415 4.457799 2.190518 8 N 2.553278 5.243171 7.423707 2.767259 4.371751 9 N 9.349244 12.644001 13.133950 8.985454 10.101273 10 C 7.263422 5.821173 6.005502 4.045610 2.083411 11 C 6.608173 3.979169 5.086359 3.773174 1.344491 12 C 4.096113 3.021593 5.801560 2.419248 1.447223 13 C 4.035492 2.884473 4.879111 1.403976 2.488308 14 C 2.848637 2.997903 5.891193 2.440950 3.846008 15 C 3.717911 3.810206 5.632299 2.952135 5.045034 16 C 1.733638 4.214202 7.179397 2.945293 4.277622 17 C 1.718206 6.316263 9.540553 4.987868 5.936269 18 C 2.539784 6.325447 8.793039 4.081125 5.338670 19 C 8.192138 11.532573 12.240049 7.956195 9.109703 20 C 3.986302 7.606249 9.485958 4.748477 6.030507 21 C 4.704673 8.678460 10.823433 6.058229 6.999406 22 C 6.078953 9.901169 11.615082 6.939378 7.897885 23 C 6.761042 10.172107 11.201863 6.741609 7.946237 24 C 6.292558 9.280190 9.915599 5.595521 7.107183 25 C 4.975534 7.967215 8.986509 4.466828 6.100752 26 C 5.264360 2.374258 3.622485 2.358079 2.978479 27 C 6.429147 3.622804 2.346780 2.645292 3.597886 28 C 7.599300 4.075316 1.344362 4.029600 4.598215 29 C 7.842134 3.614905 2.351110 4.943123 5.072205 30 C 6.921854 2.342387 3.607843 4.795028 4.651292 31 C 5.598028 1.354943 4.065016 3.684352 3.641974 32 H 8.062142 6.896054 6.635477 4.773004 3.124954 33 H 6.769803 3.354506 4.881489 4.250910 2.133441 34 H 4.132162 4.782640 5.735358 0.973937 3.229522 35 H 2.847954 2.274824 6.229799 3.357099 4.116283 36 H 2.454291 7.226813 10.619363 6.050474 6.861558 37 H 4.432637 8.681535 11.345304 6.559041 7.245575 38 H 6.777964 10.755341 12.654012 7.956268 8.735634 39 H 7.115106 9.726103 9.761381 5.784505 7.439480 40 H 4.914685 7.361861 7.994741 3.630947 5.624947 41 H 6.572048 4.511426 2.587430 2.246474 3.717360 42 H 8.876353 4.501175 2.595678 5.986442 6.034130 43 H 7.360562 2.554940 4.506248 5.764453 5.385233 44 H 4.132761 2.332574 6.142664 3.360188 2.075675 45 H 3.539721 3.866538 6.737606 2.711353 2.044951 46 H 4.209194 4.652926 5.517774 2.613205 5.167149 47 H 3.467928 4.386181 6.610039 3.937012 5.954471 48 H 4.613039 3.476596 4.914541 3.345814 5.238167 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466162 6.425699 0.000000 9 N 9.121669 11.215838 7.624800 0.000000 10 C 1.319996 1.359451 5.751621 9.905294 0.000000 11 C 2.203583 1.321103 5.646223 11.276997 2.087858 12 C 2.437077 3.601739 3.344975 9.963031 3.473963 13 C 3.301773 4.374623 2.956488 9.969762 4.273076 14 C 4.629164 5.867767 2.474674 10.037627 5.725437 15 C 5.747522 6.877232 3.182727 10.375875 6.759743 16 C 4.751638 6.433611 1.302754 8.885377 6.010550 17 C 6.074928 8.066749 2.305100 7.760343 7.393128 18 C 5.271843 7.377734 1.379616 6.862353 6.578100 19 C 8.198615 10.349385 6.482539 1.159763 9.067617 20 C 5.635620 7.863607 2.463305 5.387723 6.864459 21 C 6.519553 8.771887 3.726273 4.831179 7.710481 22 C 7.227291 9.482542 4.871025 3.508571 8.311521 23 C 7.152852 9.365907 5.079807 2.595340 8.141684 24 C 6.354199 8.517757 4.247563 3.509689 7.340496 25 C 5.544609 7.727582 2.868435 4.832475 6.661496 26 C 3.999012 4.278429 4.421807 11.311932 4.595112 27 C 4.340670 4.331428 5.189451 11.487474 4.670963 28 C 5.403964 4.863852 6.540571 12.802507 5.484697 29 C 6.097690 5.325654 7.210181 13.886400 6.163831 30 C 5.860394 5.278743 6.682693 13.750760 6.106319 31 C 4.879476 4.774175 5.351731 12.528651 5.370914 32 H 2.099124 2.151196 6.384203 9.621656 1.080776 33 H 3.231712 2.148386 6.121950 12.214750 3.147494 34 H 3.256377 5.001541 1.932134 8.131665 4.375924 35 H 5.106145 6.103967 3.316631 10.931506 6.142491 36 H 6.946068 8.964603 3.347763 7.718078 8.253438 37 H 6.884107 9.092186 4.065546 5.634840 8.100960 38 H 8.045392 10.284875 5.827999 3.490533 9.099690 39 H 6.616614 8.665336 4.887794 3.492544 7.480010 40 H 5.157867 7.224857 2.525086 5.646194 6.245036 41 H 4.131754 4.405653 4.940067 10.687235 4.474541 42 H 7.034129 6.032996 8.284964 14.889180 6.972294 43 H 6.659145 5.958274 7.441027 14.659743 6.880460 44 H 3.261405 3.970477 4.038114 10.876830 4.124662 45 H 2.518887 4.195166 2.735872 9.114821 3.753273 46 H 5.642619 6.904573 3.002888 9.652638 6.638745 47 H 6.654613 7.874671 3.486564 10.575646 7.730425 48 H 6.076133 6.861499 4.185323 11.332607 6.939927 11 12 13 14 15 11 C 0.000000 12 C 2.523159 0.000000 13 C 3.344182 1.553579 0.000000 14 C 4.760980 2.549614 1.563916 0.000000 15 C 5.838159 3.921394 2.560044 1.535502 0.000000 16 C 5.441920 2.967726 2.521307 1.506430 2.487558 17 C 7.219217 4.774243 4.810592 3.917153 4.684423 18 C 6.664554 4.354510 4.256946 3.669099 4.360166 19 C 10.322902 8.892243 8.891020 8.910304 9.277811 20 C 7.366751 5.317969 5.262187 4.931713 5.495599 21 C 8.335526 6.337736 6.492719 6.137793 6.787586 22 C 9.205494 7.409565 7.555035 7.334351 7.902956 23 C 9.208170 7.603494 7.589320 7.528772 7.943109 24 C 8.340425 6.779602 6.571248 6.589677 6.879612 25 C 7.376898 5.594151 5.323438 5.230199 5.568526 26 C 3.218162 2.512264 1.526219 2.538060 3.003946 27 C 3.601013 3.567109 2.532934 3.629308 3.682761 28 C 4.234313 4.701940 3.806361 4.779194 4.685997 29 C 4.540782 5.063664 4.350775 5.133826 5.127459 30 C 4.237635 4.383067 3.849033 4.427705 4.660380 31 C 3.580756 3.107839 2.563038 3.125067 3.626180 32 H 3.131379 4.460439 5.201278 6.634610 7.614145 33 H 1.080492 2.855903 3.535414 4.813916 5.836735 34 H 4.362645 2.651955 1.924577 2.492071 3.080583 35 H 4.876626 2.751077 2.166601 1.092191 2.154733 36 H 8.143561 5.732347 5.869633 4.953860 5.684342 37 H 8.574350 6.486513 6.781418 6.303455 7.067508 38 H 10.033481 8.261937 8.511460 8.263889 8.883552 39 H 8.593290 7.243077 6.916211 7.065110 7.216791 40 H 6.843768 5.128338 4.620237 4.608486 4.789645 41 H 3.903607 3.806529 2.724836 3.871207 3.833433 42 H 5.364356 6.108192 5.433619 6.185588 6.095536 43 H 4.894841 5.066164 4.698290 5.102195 5.373545 44 H 2.736641 1.090447 2.190117 2.809654 4.228250 45 H 3.309659 1.090356 2.180569 2.760703 4.197418 46 H 6.018566 4.219278 2.780645 2.169149 1.091986 47 H 6.795642 4.715996 3.511008 2.171883 1.092396 48 H 5.800484 4.242621 2.824514 2.173867 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226559 1.365975 0.000000 19 C 7.735250 6.613928 5.702594 0.000000 20 C 3.596531 2.537547 1.474717 4.227961 0.000000 21 C 4.716995 3.034948 2.503577 3.719743 1.400144 22 C 5.972955 4.411745 3.775511 2.453606 2.420843 23 C 6.316613 5.202910 4.267025 1.435577 2.792384 24 C 5.538290 4.939161 3.764722 2.454094 2.420859 25 C 4.155615 3.756487 2.486772 3.720526 1.399731 26 C 3.866615 6.243183 5.749477 10.262239 6.751158 27 C 4.882607 7.241891 6.556935 10.503499 7.366951 28 C 6.138337 8.535615 7.910964 11.839786 8.748557 29 C 6.585653 8.991128 8.552283 12.884172 9.541133 30 C 5.873833 8.213056 7.955466 12.697126 9.080782 31 C 4.527286 6.847157 6.598096 11.453707 7.747819 32 H 6.805493 8.009983 7.106729 8.879211 7.183913 33 H 5.698587 7.610963 7.192343 11.229663 8.046645 34 H 2.458014 4.200550 3.180683 7.074625 3.776421 35 H 2.119988 4.266779 4.328933 9.790763 5.699067 36 H 3.489967 1.079758 2.208545 6.611119 2.939744 37 H 4.822869 2.753704 2.729085 4.584940 2.160940 38 H 6.859808 5.077542 4.648855 2.674873 3.403759 39 H 6.179797 5.875572 4.633388 2.675715 3.403878 40 H 3.777980 4.022654 2.686174 4.594129 2.150684 41 H 4.904752 7.145200 6.286115 9.746344 6.909151 42 H 7.650933 10.058985 9.630201 13.903063 10.613133 43 H 6.517120 8.771370 8.654337 13.588130 9.854682 44 H 3.358159 5.097184 4.952409 9.789534 6.060394 45 H 2.577487 3.928739 3.507292 8.030998 4.422283 46 H 2.771915 4.807053 4.203542 8.591649 5.103975 47 H 2.697662 4.501448 4.416800 9.467920 5.611499 48 H 3.440299 5.716713 5.412971 10.250759 6.539103 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407681 1.399591 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414110 2.788945 2.407746 1.386149 0.000000 26 C 8.007107 9.044207 9.000859 7.907749 6.705093 27 C 8.681454 9.584400 9.342080 8.136556 7.060719 28 C 10.064664 10.967821 10.702909 9.477348 8.425794 29 C 10.819638 11.822467 11.684534 10.514535 9.381529 30 C 10.294035 11.397293 11.421871 10.345971 9.123507 31 C 8.937284 10.064874 10.149424 9.124014 7.869256 32 H 7.940342 8.372963 8.097967 7.350442 6.863233 33 H 9.044653 10.001876 10.062594 9.176457 8.129790 34 H 5.095162 5.981271 5.821100 4.711854 3.530313 35 H 6.793263 8.061486 8.386148 7.534972 6.162599 36 H 2.942516 4.261741 5.272119 5.280838 4.280769 37 H 1.084443 2.133529 3.385788 3.873020 3.401666 38 H 2.147066 1.083878 2.157186 3.407917 3.872796 39 H 3.872791 3.408036 2.156641 1.083981 2.147732 40 H 3.395346 3.872500 3.390969 2.142662 1.083570 41 H 8.242395 9.030430 8.656145 7.397881 6.423846 42 H 11.897706 12.889425 12.723564 11.533965 10.422832 43 H 11.020818 12.176239 12.284265 11.254795 9.999623 44 H 6.997643 8.150058 8.470721 7.718500 6.494241 45 H 5.340593 6.428667 6.725020 6.024445 4.851126 46 H 6.462740 7.449768 7.320169 6.160239 4.928812 47 H 6.816953 7.974233 8.116959 7.144150 5.827949 48 H 7.844645 8.946814 8.938948 7.825464 6.543312 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824971 2.428792 1.385001 0.000000 30 C 2.442928 2.786010 2.380968 1.390394 0.000000 31 C 1.394846 2.378986 2.720688 2.393946 1.384267 32 H 5.566441 5.501206 6.282248 7.050981 7.103039 33 H 3.044471 3.530753 3.905702 3.892769 3.446393 34 H 3.196980 3.608846 4.993292 5.876868 5.635210 35 H 2.757769 4.039494 4.998075 5.054818 4.098671 36 H 7.296765 8.317031 9.605682 10.030743 9.208144 37 H 8.304919 9.119894 10.488592 11.129079 10.479168 38 H 10.015451 10.600416 11.984664 12.809124 12.338228 39 H 8.135414 8.179924 9.467863 10.597947 10.570925 40 H 5.900682 6.141572 7.485017 8.489767 8.322792 41 H 2.145855 1.081634 2.146143 3.402916 3.867539 42 H 3.907946 3.404616 2.147420 1.083163 2.162385 43 H 3.410005 3.868918 3.377563 2.162367 1.083404 44 H 2.750444 3.989952 4.925085 4.983985 4.055861 45 H 3.461264 4.469451 5.690236 6.121034 5.429998 46 H 3.332339 3.678592 4.771571 5.477320 5.249545 47 H 4.010732 4.743445 5.667770 5.991402 5.427302 48 H 2.669063 3.205915 3.957484 4.272434 3.877652 31 32 33 34 35 31 C 0.000000 32 H 6.408696 0.000000 33 H 2.986072 4.162239 0.000000 34 H 4.435169 5.011626 4.928177 0.000000 35 H 2.823034 7.125876 4.723318 3.494297 0.000000 36 H 7.844661 8.823003 8.540705 5.240550 5.211912 37 H 9.100411 8.397842 9.217630 5.625485 6.805792 38 H 10.991254 9.118722 10.834345 7.001918 8.928408 39 H 9.425253 7.399136 9.455200 4.997943 8.072723 40 H 7.126429 6.511922 7.556107 2.755578 5.623813 41 H 3.366936 5.159866 4.110292 3.168617 4.522098 42 H 3.386793 7.810716 4.654845 6.930181 6.062241 43 H 2.135499 7.896168 3.966833 6.556837 4.571294 44 H 2.819209 5.160288 2.701060 3.632100 2.565269 45 H 4.112902 4.601942 3.798809 2.537866 3.069202 46 H 4.259599 7.385497 6.174246 2.652035 3.061315 47 H 4.434037 8.583965 6.759128 3.894406 2.513399 48 H 3.078320 7.834872 5.639292 3.746498 2.474069 36 37 38 39 40 36 H 0.000000 37 H 2.336710 0.000000 38 H 4.727052 2.457869 0.000000 39 H 6.291254 4.956956 4.302707 0.000000 40 H 4.746833 4.297667 4.956358 2.472543 0.000000 41 H 8.220937 8.792388 10.068756 7.338728 5.459981 42 H 11.094700 12.212163 13.880559 11.576688 9.511401 43 H 9.717324 11.122163 13.085350 11.532221 9.240528 44 H 5.987458 7.000601 8.946374 8.243222 6.076217 45 H 4.834435 5.445467 7.240770 6.599376 4.560430 46 H 5.817963 6.900273 8.476901 6.381464 4.041164 47 H 5.393443 7.007659 8.908359 7.555123 5.156875 48 H 6.714528 8.126182 9.937457 8.086719 5.700771 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472590 5.980842 4.535821 0.000000 45 H 4.538781 7.176157 6.086124 1.772241 0.000000 46 H 3.518046 6.437439 6.084132 4.762122 4.409486 47 H 4.912147 6.911145 6.007977 4.909499 4.851858 48 H 3.563617 5.173905 4.576157 4.425122 4.755267 46 47 48 46 H 0.000000 47 H 1.776100 0.000000 48 H 1.774414 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729816 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161060178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4736517070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000225 0.000034 -0.000079 Rot= 1.000000 -0.000002 0.000004 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3664 3567. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 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 -0.000000828 0.000002525 0.000000522 2 9 0.000002351 0.000000535 -0.000000032 3 9 0.000000497 -0.000000766 -0.000002002 4 8 0.000003096 -0.000002760 0.000004947 5 7 0.000003582 0.000002358 0.000000843 6 7 0.000002592 -0.000000504 0.000001011 7 7 0.000005531 -0.000001503 -0.000000419 8 7 -0.000003603 0.000000645 -0.000002202 9 7 -0.000001688 -0.000001669 -0.000003395 10 6 -0.000001832 -0.000002490 -0.000000539 11 6 -0.000001323 -0.000003715 0.000000958 12 6 -0.000000615 -0.000000456 0.000000231 13 6 -0.000003027 0.000003752 -0.000001947 14 6 0.000002387 0.000002741 0.000002633 15 6 -0.000003822 0.000003971 -0.000000134 16 6 -0.000000723 0.000000029 0.000002717 17 6 -0.000000196 0.000000927 0.000000465 18 6 -0.000000683 0.000000148 0.000000759 19 6 0.000000469 -0.000004054 -0.000000696 20 6 -0.000000250 0.000000637 -0.000000151 21 6 -0.000000214 -0.000001274 0.000003294 22 6 -0.000001256 -0.000000385 -0.000001892 23 6 0.000000874 -0.000001571 -0.000001334 24 6 -0.000001749 -0.000000709 -0.000001391 25 6 0.000004144 -0.000003221 -0.000002614 26 6 0.000001034 0.000000081 -0.000000569 27 6 0.000001603 -0.000001663 -0.000001409 28 6 -0.000003706 0.000000367 0.000003553 29 6 0.000000183 0.000001752 -0.000003478 30 6 0.000000374 0.000001180 0.000002742 31 6 -0.000003437 0.000003100 0.000000261 32 1 0.000002270 -0.000001859 -0.000001224 33 1 0.000001637 0.000001971 -0.000000403 34 1 -0.000000087 -0.000000197 -0.000002428 35 1 -0.000002017 0.000001154 0.000001474 36 1 0.000001049 0.000001261 0.000000931 37 1 0.000000962 -0.000000335 0.000000904 38 1 -0.000000010 -0.000001097 0.000000403 39 1 -0.000000101 -0.000002335 -0.000002578 40 1 -0.000000134 -0.000001012 -0.000000269 41 1 -0.000001697 0.000000628 -0.000000907 42 1 -0.000001386 0.000001043 0.000000908 43 1 -0.000000504 0.000002147 0.000000989 44 1 0.000001448 -0.000001028 0.000002419 45 1 0.000002051 0.000000458 -0.000000114 46 1 -0.000000627 0.000000119 0.000000171 47 1 -0.000001161 0.000001425 -0.000000094 48 1 -0.000001460 -0.000000350 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005531 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005009 RMS 0.000001006 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= -5.67D-10 DEPred=-2.36D-09 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00100 0.00237 0.00307 0.00558 Eigenvalues --- 0.00627 0.00712 0.01161 0.01290 0.01572 Eigenvalues --- 0.01730 0.01818 0.01971 0.02029 0.02060 Eigenvalues --- 0.02110 0.02148 0.02158 0.02173 0.02200 Eigenvalues --- 0.02212 0.02221 0.02232 0.02246 0.02257 Eigenvalues --- 0.02259 0.02273 0.02297 0.02348 0.02469 Eigenvalues --- 0.02478 0.03105 0.03506 0.03924 0.04484 Eigenvalues --- 0.04558 0.04892 0.05164 0.05484 0.05602 Eigenvalues --- 0.05643 0.05941 0.06564 0.06682 0.06936 Eigenvalues --- 0.08086 0.08341 0.08382 0.09307 0.10898 Eigenvalues --- 0.12720 0.14806 0.15056 0.15666 0.15912 Eigenvalues --- 0.15941 0.15986 0.15995 0.16003 0.16007 Eigenvalues --- 0.16018 0.16041 0.16148 0.17067 0.18070 Eigenvalues --- 0.19057 0.19618 0.20404 0.21141 0.21949 Eigenvalues --- 0.22146 0.22646 0.23130 0.23315 0.23738 Eigenvalues --- 0.24063 0.24494 0.24804 0.24876 0.24973 Eigenvalues --- 0.25037 0.25773 0.26216 0.26605 0.26932 Eigenvalues --- 0.28670 0.29038 0.29622 0.30394 0.31063 Eigenvalues --- 0.32147 0.33050 0.33753 0.34428 0.34546 Eigenvalues --- 0.34616 0.34804 0.34948 0.35026 0.35311 Eigenvalues --- 0.35481 0.35505 0.35545 0.35570 0.35593 Eigenvalues --- 0.35668 0.35849 0.36041 0.36266 0.37070 Eigenvalues --- 0.37842 0.39720 0.40398 0.41822 0.42595 Eigenvalues --- 0.42852 0.43220 0.45506 0.45922 0.46352 Eigenvalues --- 0.46992 0.47224 0.47341 0.47623 0.47938 Eigenvalues --- 0.48205 0.48986 0.50623 0.51735 0.52819 Eigenvalues --- 0.53362 0.53985 0.55803 0.58500 0.60247 Eigenvalues --- 0.65153 0.68102 1.27024 Eigenvalue 1 is 1.72D-05 Eigenvector: D36 D30 D38 D37 D32 1 0.28132 0.28095 0.27989 0.27953 0.27951 D31 D33 D35 D34 D54 1 0.27915 0.21855 0.21711 0.21675 0.15390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.32231198D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03144 0.03405 -0.07274 0.05830 0.94895 Iteration 1 RMS(Cart)= 0.00015073 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00000 2.54048 R5 2.65313 0.00001 0.00001 0.00000 0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46185 0.00000 -0.00001 0.00000 -0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78681 0.00000 0.00001 0.00001 0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 -0.00001 2.71284 R33 2.64589 0.00000 0.00001 0.00000 0.00001 2.64590 R34 2.64511 0.00000 0.00001 0.00000 0.00001 2.64512 R35 2.61841 0.00000 -0.00001 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 -0.00001 -0.00001 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00002 2.11194 A5 2.25651 0.00000 0.00001 0.00001 0.00002 2.25652 A6 1.78807 0.00000 0.00000 0.00001 0.00000 1.78808 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95792 0.00000 0.00001 0.00000 0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00001 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14431 0.00000 0.00002 0.00000 0.00002 2.14433 A14 2.20986 0.00000 -0.00001 0.00000 -0.00002 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90151 0.00000 0.00002 0.00001 0.00003 1.90155 A17 1.85949 0.00000 -0.00002 0.00000 -0.00002 1.85946 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91787 0.00000 -0.00002 -0.00001 -0.00002 1.91785 A20 1.89739 0.00000 0.00000 0.00000 -0.00001 1.89738 A21 1.91401 0.00000 -0.00002 0.00000 -0.00002 1.91399 A22 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A23 1.86923 0.00000 0.00001 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90790 0.00000 0.00002 0.00001 0.00003 1.90794 A26 1.92742 0.00000 -0.00001 0.00000 -0.00001 1.92741 A27 1.94380 0.00000 0.00000 0.00000 -0.00001 1.94380 A28 1.92671 0.00000 0.00001 0.00000 0.00000 1.92671 A29 1.88489 0.00000 0.00001 0.00001 0.00001 1.88490 A30 1.91494 0.00000 0.00000 0.00000 -0.00001 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88984 0.00000 -0.00001 0.00000 -0.00001 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 -0.00001 1.92241 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92577 A35 1.92863 0.00000 0.00002 0.00000 0.00002 1.92865 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89888 A37 1.89638 0.00000 -0.00001 0.00000 -0.00001 1.89637 A38 1.89103 0.00000 0.00000 0.00000 -0.00001 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14564 0.00000 0.00001 0.00000 0.00001 2.14566 A41 2.15278 0.00000 -0.00001 0.00000 -0.00001 2.15277 A42 1.92597 0.00000 0.00000 0.00001 0.00001 1.92598 A43 2.11008 0.00000 -0.00001 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 -0.00001 -0.00001 2.24690 A45 1.99294 0.00000 -0.00001 -0.00001 -0.00001 1.99293 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09044 A50 2.07927 0.00000 0.00000 0.00000 -0.00001 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10006 0.00000 0.00001 0.00000 0.00001 2.10006 A53 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00001 2.08824 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 -0.00001 0.00000 -0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09189 0.00000 -0.00001 0.00000 0.00000 2.09189 A66 2.09899 0.00000 0.00001 0.00000 0.00000 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06227 0.00000 -0.00001 0.00000 -0.00001 2.06227 A76 2.10202 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14226 0.00000 -0.00001 0.00000 -0.00001 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 D2 3.12785 0.00000 0.00001 -0.00003 -0.00002 3.12783 D3 0.00813 0.00000 0.00000 -0.00001 -0.00001 0.00812 D4 -3.11270 0.00000 -0.00002 0.00000 -0.00002 -3.11271 D5 1.25618 0.00000 0.00008 -0.00005 0.00003 1.25621 D6 -0.85789 0.00000 0.00010 -0.00005 0.00005 -0.85784 D7 -2.95850 0.00000 0.00010 -0.00005 0.00006 -2.95844 D8 0.00532 0.00000 0.00000 0.00001 0.00002 0.00533 D9 3.08620 0.00000 -0.00007 0.00001 -0.00006 3.08614 D10 -0.00647 0.00000 0.00000 -0.00001 -0.00001 -0.00648 D11 -3.14115 0.00000 0.00002 0.00000 0.00002 -3.14114 D12 -3.08082 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D49 -3.13889 0.00000 0.00001 0.00002 0.00003 -3.13886 D50 2.04269 0.00000 0.00002 0.00001 0.00002 2.04271 D51 -1.06642 0.00000 0.00000 0.00002 0.00002 -1.06640 D52 -2.13165 0.00000 0.00002 0.00001 0.00004 -2.13162 D53 1.04242 0.00000 0.00001 0.00002 0.00003 1.04245 D54 1.00612 0.00000 0.00000 -0.00003 -0.00003 1.00609 D55 3.10287 0.00000 -0.00001 -0.00002 -0.00003 3.10284 D56 -1.08935 0.00000 0.00000 -0.00002 -0.00002 -1.08937 D57 -1.13242 0.00000 -0.00001 -0.00002 -0.00002 -1.13245 D58 0.96433 0.00000 -0.00002 -0.00002 -0.00003 0.96430 D59 3.05529 0.00000 0.00000 -0.00001 -0.00002 3.05527 D60 3.08405 0.00000 0.00001 -0.00002 -0.00001 3.08404 D61 -1.10239 0.00000 0.00000 -0.00001 -0.00002 -1.10241 D62 0.98858 0.00000 0.00001 -0.00001 0.00000 0.98857 D63 2.36926 0.00000 -0.00008 0.00005 -0.00004 2.36922 D64 -0.78753 0.00000 -0.00007 0.00001 -0.00006 -0.78760 D65 -1.76527 0.00000 -0.00009 0.00004 -0.00005 -1.76532 D66 1.36112 0.00000 -0.00007 0.00000 -0.00007 1.36105 D67 0.30925 0.00000 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D86 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D87 -3.11571 0.00000 -0.00001 0.00000 -0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00001 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D94 0.00261 0.00000 -0.00001 0.00000 -0.00001 0.00260 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10927 0.00000 -0.00001 0.00001 0.00000 -3.10927 D102 0.02671 0.00000 -0.00002 0.00000 -0.00002 0.02670 D103 0.00158 0.00000 0.00001 -0.00001 0.00000 0.00158 D104 3.13757 0.00000 0.00000 -0.00001 -0.00002 3.13755 D105 -0.02271 0.00000 0.00001 -0.00001 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00191 0.00000 -0.00001 0.00001 0.00000 -0.00191 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00023 D111 0.00349 0.00000 0.00001 0.00001 0.00002 0.00351 D112 -3.13616 0.00000 0.00001 0.00000 0.00001 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14056 D114 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D115 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 -0.00001 -0.00002 0.00061 D118 3.14118 0.00000 0.00000 -0.00001 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00001 0.00032 D121 3.13187 0.00000 0.00001 0.00001 0.00002 3.13188 D122 0.00080 0.00000 0.00001 0.00000 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00001 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000887 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-2.014322D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992647 7.926528 6.675234 2 9 0 -2.011094 10.810946 2.836045 3 9 0 2.407452 9.475435 -0.003965 4 8 0 1.073040 8.394042 4.466404 5 7 0 1.118129 11.166413 5.086379 6 7 0 2.147256 10.903145 5.923171 7 7 0 2.707472 12.541267 4.468203 8 7 0 -0.510642 7.358289 6.485543 9 7 0 3.788871 4.284106 11.981132 10 6 0 3.071327 11.752126 5.513653 11 6 0 1.472557 12.138268 4.227580 12 6 0 -0.105285 10.395418 5.143705 13 6 0 -0.064998 9.168806 4.191124 14 6 0 -1.364842 8.317881 4.370481 15 6 0 -1.371797 7.102343 3.432291 16 6 0 -1.498400 7.858224 5.798842 17 6 0 -2.208892 7.235799 8.039370 18 6 0 -0.890373 7.007829 7.764731 19 6 0 2.997781 4.746627 11.270288 20 6 0 0.110324 6.430672 8.681412 21 6 0 -0.108025 6.400575 10.064103 22 6 0 0.833007 5.846128 10.916707 23 6 0 2.017889 5.318584 10.390771 24 6 0 2.251905 5.351306 9.011836 25 6 0 1.301499 5.904566 8.168011 26 6 0 0.059965 9.653247 2.749229 27 6 0 1.185397 9.328283 1.994110 28 6 0 1.309417 9.803694 0.698800 29 6 0 0.347685 10.603838 0.104599 30 6 0 -0.780749 10.934339 0.846626 31 6 0 -0.903051 10.458110 2.140627 32 1 0 4.039959 11.808445 5.989738 33 1 0 0.808616 12.516357 3.463578 34 1 0 0.910472 7.951974 5.318868 35 1 0 -2.220234 8.954516 4.134082 36 1 0 -2.757277 7.022061 8.944614 37 1 0 -1.011309 6.828076 10.485214 38 1 0 0.658470 5.828243 11.986292 39 1 0 3.171045 4.943080 8.607423 40 1 0 1.476690 5.926448 7.098923 41 1 0 1.959956 8.709496 2.426650 42 1 0 0.479548 10.958407 -0.910356 43 1 0 -1.565120 11.557154 0.433552 44 1 0 -0.945440 11.045561 4.897698 45 1 0 -0.212855 10.060196 6.175658 46 1 0 -0.491214 6.482473 3.613336 47 1 0 -2.267176 6.499160 3.599008 48 1 0 -1.363674 7.424523 2.388639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901294 0.000000 3 F 8.727651 5.419668 0.000000 4 O 4.650517 4.243981 4.788973 0.000000 5 N 5.469899 3.870710 5.516645 2.841204 0.000000 6 N 5.987024 5.179837 6.102213 3.093818 1.352269 7 N 7.658862 5.284204 5.430435 4.457673 2.190520 8 N 2.553278 5.243189 7.423698 2.767265 4.371769 9 N 9.349267 12.644044 13.133955 8.985458 10.101319 10 C 7.263351 5.821203 6.005678 4.045567 2.083413 11 C 6.608163 3.979193 5.086323 3.773047 1.344492 12 C 4.096078 3.021599 5.801614 2.419233 1.447226 13 C 4.035491 2.884467 4.879119 1.403983 2.488314 14 C 2.848647 2.997917 5.891173 2.440957 3.846010 15 C 3.717945 3.810242 5.632242 2.952135 5.045037 16 C 1.733639 4.214212 7.179388 2.945300 4.277609 17 C 1.718211 6.316280 9.540537 4.987855 5.936241 18 C 2.539798 6.325477 8.793030 4.081120 5.338677 19 C 8.192163 11.532616 12.240053 7.956199 9.109746 20 C 3.986323 7.606282 9.485946 4.748467 6.030521 21 C 4.704680 8.678587 10.823511 6.058306 6.999601 22 C 6.078964 9.901284 11.615155 6.939445 7.898067 23 C 6.761070 10.172150 11.201862 6.741611 7.946273 24 C 6.292600 9.280152 9.915508 5.595437 7.107048 25 C 4.975581 7.967164 8.986403 4.466719 6.100583 26 C 5.264362 2.374256 3.622484 2.358093 2.978532 27 C 6.429144 3.622803 2.346780 2.645310 3.597968 28 C 7.599294 4.075312 1.344364 4.029619 4.598309 29 C 7.842133 3.614904 2.351110 4.943145 5.072298 30 C 6.921855 2.342384 3.607844 4.795042 4.651355 31 C 5.598033 1.354939 4.065016 3.684365 3.642021 32 H 8.062055 6.896088 6.635698 4.772976 3.124957 33 H 6.769850 3.354547 4.881325 4.250771 2.133455 34 H 4.132156 4.782643 5.735367 0.973934 3.229519 35 H 2.847952 2.274856 6.229789 3.357115 4.116312 36 H 2.454291 7.226828 10.619347 6.050456 6.861515 37 H 4.432635 8.681740 11.345454 6.559180 7.245902 38 H 6.777964 10.755506 12.654138 7.956375 8.735911 39 H 7.115155 9.726008 9.761215 5.784359 7.439227 40 H 4.914755 7.361731 7.994539 3.630718 5.624601 41 H 6.572046 4.511423 2.587432 2.246492 3.717428 42 H 8.876351 4.501174 2.595682 5.986463 6.034226 43 H 7.360562 2.554935 4.506252 5.764465 5.385286 44 H 4.132682 2.332611 6.142759 3.360183 2.075698 45 H 3.539684 3.866562 6.737633 2.711299 2.044936 46 H 4.209238 4.652945 5.517695 2.613180 5.167120 47 H 3.467975 4.386250 6.609975 3.937003 5.954478 48 H 4.613074 3.476663 4.914488 3.345840 5.238214 6 7 8 9 10 6 N 0.000000 7 N 2.261463 0.000000 8 N 4.466172 6.425666 0.000000 9 N 9.121704 11.215803 7.624822 0.000000 10 C 1.319993 1.359448 5.751598 9.905276 0.000000 11 C 2.203583 1.321107 5.646209 11.277001 2.087859 12 C 2.437067 3.601746 3.344996 9.963082 3.473958 13 C 3.301815 4.374569 2.956506 9.969796 4.273074 14 C 4.629176 5.867733 2.474664 10.037635 5.725425 15 C 5.747548 6.877168 3.182678 10.375820 6.759727 16 C 4.751611 6.433572 1.302751 8.885397 6.010508 17 C 6.074846 8.066713 2.305090 7.760358 7.393049 18 C 5.271814 7.377704 1.379616 6.862364 6.578053 19 C 8.198645 10.349351 6.482561 1.159763 9.067595 20 C 5.635602 7.863567 2.463314 5.387727 6.864409 21 C 6.519721 8.772071 3.726313 4.831174 7.710641 22 C 7.227453 9.482706 4.871062 3.508567 8.311672 23 C 7.152868 9.365869 5.079830 2.595336 8.141651 24 C 6.354032 8.517492 4.247564 3.509687 7.340247 25 C 5.544403 7.727298 2.868425 4.832474 6.661221 26 C 3.999116 4.278413 4.421817 11.311960 4.595175 27 C 4.340839 4.331410 5.189451 11.487490 4.671074 28 C 5.404148 4.863873 6.540566 12.802521 5.484845 29 C 6.097854 5.325717 7.210185 13.886426 6.163981 30 C 5.860503 5.278799 6.682700 13.750791 6.106424 31 C 4.879556 4.774205 5.351745 12.528687 5.370984 32 H 2.099125 2.151190 6.384174 9.621617 1.080776 33 H 3.231719 2.148382 6.121959 12.214770 3.147494 34 H 3.256414 5.001445 1.932137 8.131679 4.375888 35 H 5.106169 6.103991 3.316627 10.931527 6.142513 36 H 6.945961 8.964562 3.347752 7.718089 8.253341 37 H 6.884400 9.092541 4.065607 5.634828 8.101272 38 H 8.045654 10.285172 5.828044 3.490530 9.099963 39 H 6.616324 8.664900 4.887784 3.492545 7.479604 40 H 5.157477 7.224358 2.525053 5.646188 6.244556 41 H 4.131929 4.405585 4.940064 10.687242 4.474632 42 H 7.034301 6.033074 8.284965 14.889204 6.972460 43 H 6.659232 5.958349 7.441034 14.659777 6.880558 44 H 3.261387 3.970563 4.038104 10.876858 4.124689 45 H 2.518816 4.195167 2.735874 9.114854 3.753230 46 H 5.642623 6.904446 3.002832 9.652562 6.638685 47 H 6.654624 7.874622 3.486488 10.575546 7.730403 48 H 6.076212 6.861478 4.185292 11.332558 6.939964 11 12 13 14 15 11 C 0.000000 12 C 2.523172 0.000000 13 C 3.344116 1.553579 0.000000 14 C 4.760947 2.549612 1.563918 0.000000 15 C 5.838097 3.921394 2.560043 1.535506 0.000000 16 C 5.441895 2.967714 2.521314 1.506432 2.487558 17 C 7.219212 4.774226 4.810592 3.917151 4.684412 18 C 6.664554 4.354526 4.256963 3.669100 4.360131 19 C 10.322907 8.892293 8.891054 8.910313 9.277758 20 C 7.366747 5.317995 5.262206 4.931714 5.495553 21 C 8.335729 6.337910 6.492830 6.137833 6.787527 22 C 9.205677 7.409723 7.555136 7.334384 7.902893 23 C 9.208171 7.603540 7.589352 7.528782 7.943061 24 C 8.340224 6.779517 6.571196 6.589659 6.879583 25 C 7.376673 5.594034 5.323365 5.230172 5.568503 26 C 3.218116 2.512297 1.526224 2.538057 3.003935 27 C 3.600953 3.567154 2.532941 3.629294 3.682719 28 C 4.234281 4.701988 3.806366 4.779178 4.685955 29 C 4.540792 5.063715 4.350783 5.133819 5.127438 30 C 4.237651 4.383101 3.849035 4.427705 4.660386 31 C 3.580757 3.107867 2.563040 3.125073 3.626195 32 H 3.131380 4.460434 5.201286 6.634600 7.614133 33 H 1.080494 2.855945 3.535339 4.813896 5.836671 34 H 4.362558 2.651954 1.924585 2.492064 3.080551 35 H 4.876652 2.751099 2.166614 1.092192 2.154739 36 H 8.143554 5.732321 5.869629 4.953858 5.684338 37 H 8.574714 6.486796 6.781600 6.303528 7.067453 38 H 10.033781 8.262167 8.511605 8.263938 8.883481 39 H 8.592941 7.242905 6.916100 7.065072 7.216774 40 H 6.843343 5.128081 4.620064 4.608433 4.789655 41 H 3.903509 3.806565 2.724844 3.871192 3.833384 42 H 5.364375 6.108243 5.433627 6.185579 6.095514 43 H 4.894877 5.066191 4.698289 5.102197 5.373561 44 H 2.736746 1.090443 2.190122 2.809644 4.228258 45 H 3.309684 1.090355 2.180554 2.760689 4.197392 46 H 6.018447 4.219254 2.780627 2.169151 1.091990 47 H 6.795605 4.716003 3.511011 2.171893 1.092395 48 H 5.800457 4.242657 2.824541 2.173887 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226565 1.365976 0.000000 19 C 7.735270 6.613944 5.702605 0.000000 20 C 3.596542 2.537561 1.474724 4.227965 0.000000 21 C 4.717026 3.034928 2.503585 3.719739 1.400149 22 C 5.972984 4.411735 3.775519 2.453603 2.420848 23 C 6.316635 5.202930 4.267039 1.435574 2.792392 24 C 5.538299 4.939202 3.764738 2.454093 2.420863 25 C 4.155620 3.756538 2.486790 3.720526 1.399737 26 C 3.866619 6.243185 5.749490 10.262267 6.751172 27 C 4.882604 7.241883 6.556935 10.503513 7.366950 28 C 6.138331 8.535605 7.910961 11.839799 8.748554 29 C 6.585653 8.991128 8.552292 12.884198 9.541142 30 C 5.873835 8.213060 7.955481 12.697157 9.080799 31 C 4.527293 6.847166 6.598117 11.453744 7.747842 32 H 6.805446 8.009883 7.106664 8.879167 7.183842 33 H 5.698594 7.611013 7.192382 11.229687 8.046674 34 H 2.458012 4.200532 3.180675 7.074638 3.776414 35 H 2.119983 4.266778 4.328942 9.790784 5.699080 36 H 3.489960 1.079757 2.208542 6.611131 2.939754 37 H 4.822919 2.753651 2.729096 4.584929 2.160947 38 H 6.859843 5.077516 4.648861 2.674870 3.403765 39 H 6.179799 5.875626 4.633405 2.675717 3.403883 40 H 3.777980 4.022731 2.686201 4.594124 2.150690 41 H 4.904749 7.145188 6.286108 9.746350 6.909141 42 H 7.650931 10.058982 9.630207 13.903086 10.613139 43 H 6.517121 8.771375 8.654353 13.588164 9.854701 44 H 3.358116 5.097127 4.952393 9.789559 6.060391 45 H 2.577459 3.928715 3.507296 8.031030 4.422295 46 H 2.771921 4.807047 4.203499 8.591574 5.103913 47 H 2.697654 4.501428 4.416739 9.467823 5.611420 48 H 3.440309 5.716710 5.412948 10.250712 6.539067 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788818 2.426243 1.399034 0.000000 25 C 2.414115 2.788948 2.407749 1.386149 0.000000 26 C 8.007214 9.044304 9.000885 7.907688 6.705014 27 C 8.681544 9.584484 9.342091 8.136477 7.060621 28 C 10.064753 10.967904 10.702918 9.477267 8.425697 29 C 10.819743 11.822565 11.684556 10.514467 9.381447 30 C 10.294147 11.397396 11.421900 10.345912 9.123434 31 C 8.937401 10.064982 10.149458 9.123963 7.869191 32 H 7.940484 8.373099 8.097910 7.350160 6.862931 33 H 9.044886 10.002084 10.062618 9.176285 8.129600 34 H 5.095236 5.981337 5.821110 4.711786 3.530212 35 H 6.793320 8.061536 8.386171 7.534961 6.162579 36 H 2.942454 4.261703 5.272136 5.280895 4.280837 37 H 1.084442 2.133521 3.385784 3.873017 3.401673 38 H 2.147065 1.083879 2.157187 3.407916 3.872800 39 H 3.872792 3.408037 2.156642 1.083982 2.147730 40 H 3.395352 3.872500 3.390967 2.142657 1.083568 41 H 8.242473 9.030502 8.656147 7.397793 6.423739 42 H 11.897808 12.889521 12.723583 11.533894 10.422747 43 H 11.020933 12.176345 12.284296 11.254741 9.999556 44 H 6.997779 8.150182 8.470741 7.718399 6.494114 45 H 5.340770 6.428821 6.725049 6.024333 4.850979 46 H 6.462657 7.449679 7.320100 6.160198 4.928778 47 H 6.816825 7.974102 8.116871 7.144114 5.827930 48 H 7.844608 8.946769 8.938907 7.825431 6.543283 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824974 2.428797 1.385004 0.000000 30 C 2.442928 2.786013 2.380968 1.390396 0.000000 31 C 1.394849 2.378990 2.720687 2.393948 1.384265 32 H 5.566518 5.501342 6.282428 7.051158 7.103161 33 H 3.044367 3.530596 3.905552 3.892676 3.446345 34 H 3.196988 3.608854 4.993300 5.876880 5.635217 35 H 2.757780 4.039494 4.998070 5.054820 4.098680 36 H 7.296765 8.317021 9.605671 10.030742 9.208147 37 H 8.305099 9.120055 10.488754 11.129260 10.479357 38 H 10.015597 10.600549 11.984799 12.809275 12.338384 39 H 8.135289 8.179775 9.467710 10.597810 10.570801 40 H 5.900507 6.141373 7.484824 8.489594 8.322633 41 H 2.145853 1.081633 2.146144 3.402921 3.867540 42 H 3.907948 3.404621 2.147424 1.083162 2.162387 43 H 3.410004 3.868921 3.377565 2.162370 1.083405 44 H 2.750508 3.990029 4.925176 4.984084 4.055943 45 H 3.461279 4.469469 5.690262 6.121072 5.430029 46 H 3.332309 3.678526 4.771509 5.477284 5.249536 47 H 4.010732 4.743405 5.667730 5.991391 5.427327 48 H 2.669079 3.205888 3.957452 4.272427 3.877681 31 32 33 34 35 31 C 0.000000 32 H 6.408777 0.000000 33 H 2.986032 4.162235 0.000000 34 H 4.435178 5.011599 4.928090 0.000000 35 H 2.823053 7.125896 4.723370 3.494299 0.000000 36 H 7.844668 8.822878 8.540763 5.240529 5.211910 37 H 9.100604 8.398136 9.218028 5.625613 6.805889 38 H 10.991412 9.118987 10.834670 7.002019 8.928478 39 H 9.425141 7.398684 9.454879 4.997823 8.072689 40 H 7.126278 6.511415 7.555724 2.755351 5.623765 41 H 3.366938 5.159989 4.110108 3.168625 4.522096 42 H 3.386794 7.810915 4.654760 6.930192 6.062240 43 H 2.135495 7.896282 3.966831 6.556843 4.571304 44 H 2.819280 5.160305 2.701232 3.632090 2.565284 45 H 4.112929 4.601887 3.798883 2.537824 3.069224 46 H 4.259597 7.385444 6.174118 2.651979 3.061321 47 H 4.434071 8.583941 6.759104 3.894358 2.513420 48 H 3.078365 7.834917 5.639247 3.746489 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336554 0.000000 38 H 4.726980 2.457858 0.000000 39 H 6.291333 4.956955 4.302709 0.000000 40 H 4.746938 4.297679 4.956359 2.472534 0.000000 41 H 8.220923 8.792532 10.068875 7.338569 5.459766 42 H 11.094696 12.212342 13.880710 11.576547 9.511228 43 H 9.717329 11.122356 13.085510 11.532104 9.240381 44 H 5.987389 7.000847 8.946569 8.243045 6.075972 45 H 4.834404 5.445769 7.241001 6.599177 4.560138 46 H 5.817965 6.900192 8.476802 6.381440 4.041179 47 H 5.393433 7.007512 8.908202 7.555121 5.156931 48 H 6.714529 8.126157 9.937410 8.086687 5.700761 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950531 2.518979 0.000000 44 H 4.472651 5.980943 4.535893 0.000000 45 H 4.538784 7.176197 6.086156 1.772233 0.000000 46 H 3.517967 6.437403 6.084135 4.762109 4.409431 47 H 4.912092 6.911131 6.008019 4.909516 4.851838 48 H 3.563582 5.173893 4.576198 4.425179 4.755278 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774409 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5136560267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4712016211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000299 -0.000008 0.000048 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3662 3660. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002264 0.000001235 0.000002844 2 9 0.000000810 0.000001300 0.000001362 3 9 -0.000000058 -0.000000437 -0.000001365 4 8 0.000001053 0.000000105 -0.000001137 5 7 0.000003118 0.000000430 -0.000002265 6 7 0.000001434 -0.000001516 0.000002290 7 7 0.000001780 -0.000000510 -0.000001046 8 7 0.000000623 0.000000566 -0.000000990 9 7 -0.000001007 -0.000002501 -0.000002525 10 6 0.000000828 -0.000002999 -0.000001522 11 6 0.000000310 -0.000000324 0.000001329 12 6 0.000000601 -0.000001611 -0.000000166 13 6 -0.000000029 0.000001353 0.000000125 14 6 0.000000154 0.000000627 0.000001528 15 6 -0.000000092 0.000001427 0.000001036 16 6 0.000000118 -0.000001838 0.000000171 17 6 -0.000001026 0.000000029 0.000001380 18 6 -0.000000315 0.000001640 0.000000206 19 6 0.000001875 -0.000003711 -0.000000240 20 6 -0.000000487 -0.000001034 -0.000000124 21 6 0.000001075 -0.000000448 -0.000000497 22 6 -0.000000928 -0.000000464 -0.000000813 23 6 -0.000001462 -0.000000975 -0.000002110 24 6 -0.000000283 -0.000001418 -0.000002861 25 6 -0.000001141 -0.000000688 0.000000450 26 6 0.000000383 0.000001979 0.000002683 27 6 0.000000137 0.000000168 -0.000000348 28 6 -0.000003576 0.000000274 0.000000380 29 6 0.000000292 0.000001405 0.000001121 30 6 0.000000179 0.000001165 -0.000000252 31 6 -0.000000553 0.000000571 0.000001754 32 1 0.000001862 -0.000002095 -0.000000527 33 1 0.000001542 -0.000000354 0.000000683 34 1 -0.000001425 -0.000000804 -0.000000439 35 1 -0.000000404 0.000001983 0.000000265 36 1 -0.000000407 0.000001372 0.000001146 37 1 0.000000476 -0.000000062 0.000000735 38 1 0.000000218 -0.000001116 -0.000000561 39 1 -0.000001006 -0.000002278 -0.000001912 40 1 -0.000000436 -0.000001042 -0.000001571 41 1 -0.000001100 -0.000000478 -0.000000934 42 1 -0.000001067 0.000001008 0.000000222 43 1 0.000000077 0.000001844 0.000000908 44 1 0.000001188 0.000002234 0.000000289 45 1 0.000001370 0.000000535 0.000000608 46 1 -0.000002992 0.000001704 0.000000202 47 1 -0.000002211 0.000001740 0.000000786 48 1 -0.000001761 0.000002006 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002566 RMS 0.000000681 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= -1.06D-09 DEPred=-2.01D-09 R= 5.25D-01 Trust test= 5.25D-01 RLast= 7.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00027 0.00113 0.00285 0.00357 0.00563 Eigenvalues --- 0.00729 0.00832 0.01090 0.01203 0.01631 Eigenvalues --- 0.01812 0.01918 0.01965 0.02029 0.02069 Eigenvalues --- 0.02120 0.02150 0.02158 0.02173 0.02197 Eigenvalues --- 0.02210 0.02222 0.02229 0.02244 0.02256 Eigenvalues --- 0.02265 0.02270 0.02295 0.02341 0.02463 Eigenvalues --- 0.02500 0.03178 0.03471 0.04246 0.04459 Eigenvalues --- 0.04689 0.05052 0.05163 0.05458 0.05490 Eigenvalues --- 0.05603 0.05908 0.06539 0.06643 0.06755 Eigenvalues --- 0.07813 0.08318 0.08875 0.09433 0.11222 Eigenvalues --- 0.12619 0.14831 0.15534 0.15790 0.15858 Eigenvalues --- 0.15949 0.15976 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16055 0.16124 0.17400 0.18184 Eigenvalues --- 0.19062 0.19874 0.20827 0.21363 0.21954 Eigenvalues --- 0.22336 0.22847 0.23268 0.23331 0.23772 Eigenvalues --- 0.23966 0.24257 0.24550 0.24892 0.24992 Eigenvalues --- 0.25086 0.25769 0.26473 0.26766 0.27092 Eigenvalues --- 0.28698 0.29003 0.30037 0.30253 0.30618 Eigenvalues --- 0.31547 0.33063 0.33871 0.34488 0.34530 Eigenvalues --- 0.34561 0.34751 0.34893 0.35098 0.35250 Eigenvalues --- 0.35462 0.35507 0.35545 0.35565 0.35593 Eigenvalues --- 0.35654 0.35908 0.36068 0.36214 0.37129 Eigenvalues --- 0.37756 0.39912 0.40447 0.42294 0.42761 Eigenvalues --- 0.43076 0.43577 0.45262 0.45888 0.46302 Eigenvalues --- 0.46952 0.47086 0.47513 0.47834 0.48042 Eigenvalues --- 0.48137 0.48591 0.50497 0.52329 0.52739 Eigenvalues --- 0.53404 0.54007 0.55857 0.60221 0.60810 Eigenvalues --- 0.65133 0.66328 1.26009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.99552231D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12763 0.03701 0.12547 0.17128 0.53860 Iteration 1 RMS(Cart)= 0.00006325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24695 0.00000 0.00000 0.00000 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90169 0.00000 0.00000 -0.00001 -0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 -0.00001 -0.00001 -0.00001 2.78681 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 -0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86167 0.00000 -0.00001 0.00001 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11194 0.00000 0.00001 -0.00001 -0.00001 2.11193 A5 2.25652 0.00000 -0.00001 0.00001 0.00000 2.25652 A6 1.78808 0.00000 -0.00001 -0.00001 -0.00001 1.78806 A7 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 A8 1.95793 0.00000 0.00000 0.00000 -0.00001 1.95792 A9 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 -0.00001 -0.00001 1.95454 A16 1.90155 0.00000 -0.00001 0.00000 0.00000 1.90154 A17 1.85946 0.00000 0.00000 -0.00001 -0.00001 1.85945 A18 1.93092 0.00000 0.00000 0.00000 0.00001 1.93093 A19 1.91785 0.00000 0.00000 0.00000 0.00001 1.91786 A20 1.89738 0.00000 0.00000 0.00001 0.00002 1.89740 A21 1.91399 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-6.644913D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992624 7.926565 6.675236 2 9 0 -2.011109 10.810895 2.836097 3 9 0 2.407479 9.475584 -0.003940 4 8 0 1.073051 8.394008 4.466397 5 7 0 1.118114 11.166372 5.086378 6 7 0 2.147251 10.903111 5.923161 7 7 0 2.707458 12.541183 4.468119 8 7 0 -0.510652 7.358197 6.485521 9 7 0 3.788882 4.284167 11.981133 10 6 0 3.071313 11.752078 5.513597 11 6 0 1.472537 12.138191 4.227537 12 6 0 -0.105288 10.395364 5.143723 13 6 0 -0.064989 9.168771 4.191130 14 6 0 -1.364828 8.317829 4.370467 15 6 0 -1.371770 7.102319 3.432252 16 6 0 -1.498395 7.858143 5.798816 17 6 0 -2.208892 7.235851 8.039389 18 6 0 -0.890386 7.007818 7.764731 19 6 0 2.997781 4.746674 11.270295 20 6 0 0.110303 6.430667 8.681415 21 6 0 -0.108024 6.400628 10.064108 22 6 0 0.833014 5.846198 10.916711 23 6 0 2.017878 5.318616 10.390773 24 6 0 2.251871 5.351286 9.011832 25 6 0 1.301458 5.904530 8.168009 26 6 0 0.059978 9.653250 2.749254 27 6 0 1.185422 9.328336 1.994127 28 6 0 1.309433 9.803789 0.698833 29 6 0 0.347692 10.603940 0.104656 30 6 0 -0.780760 10.934375 0.846683 31 6 0 -0.903060 10.458099 2.140668 32 1 0 4.039951 11.808412 5.989667 33 1 0 0.808590 12.516246 3.463522 34 1 0 0.910484 7.951921 5.318848 35 1 0 -2.220223 8.954463 4.134069 36 1 0 -2.757275 7.022188 8.944652 37 1 0 -1.011293 6.828161 10.485225 38 1 0 0.658492 5.828354 11.986300 39 1 0 3.170996 4.943030 8.607414 40 1 0 1.476633 5.926378 7.098915 41 1 0 1.959994 8.709554 2.426647 42 1 0 0.479551 10.958545 -0.910286 43 1 0 -1.565146 11.557180 0.433620 44 1 0 -0.945455 11.045506 4.897733 45 1 0 -0.212819 10.060133 6.175678 46 1 0 -0.491213 6.482429 3.613325 47 1 0 -2.267171 6.499151 3.598920 48 1 0 -1.363595 7.424521 2.388604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901196 0.000000 3 F 8.727656 5.419666 0.000000 4 O 4.650504 4.243968 4.788990 0.000000 5 N 5.469825 3.870680 5.516571 2.841198 0.000000 6 N 5.986966 5.179809 6.102138 3.093811 1.352270 7 N 7.658786 5.284152 5.430211 4.457617 2.190517 8 N 2.553276 5.243166 7.423740 2.767287 4.371805 9 N 9.349247 12.643961 13.133966 8.985420 10.101257 10 C 7.263284 5.821155 6.005524 4.045530 2.083400 11 C 6.608078 3.979147 5.086156 3.773003 1.344491 12 C 4.096000 3.021582 5.801588 2.419231 1.447223 13 C 4.035456 2.884452 4.879123 1.403982 2.488295 14 C 2.848643 2.997891 5.891192 2.440955 3.846001 15 C 3.717997 3.810209 5.632276 2.952130 5.045016 16 C 1.733642 4.214181 7.179411 2.945306 4.277624 17 C 1.718206 6.316194 9.540568 4.987860 5.936181 18 C 2.539783 6.325413 8.793068 4.081129 5.338654 19 C 8.192143 11.532538 12.240074 7.956170 9.109692 20 C 3.986303 7.606216 9.485987 4.748470 6.030496 21 C 4.704663 8.678498 10.823526 6.058289 6.999538 22 C 6.078942 9.901191 11.615163 6.939417 7.897995 23 C 6.761046 10.172069 11.201885 6.741584 7.946221 24 C 6.292572 9.280087 9.915553 5.595422 7.107026 25 C 4.975553 7.967107 8.986460 4.466721 6.100578 26 C 5.264329 2.374255 3.622486 2.358090 2.978479 27 C 6.429138 3.622803 2.346781 2.645320 3.597905 28 C 7.599281 4.075311 1.344364 4.029628 4.598237 29 C 7.842103 3.614905 2.351106 4.943150 5.072221 30 C 6.921799 2.342386 3.607839 4.795041 4.651296 31 C 5.597969 1.354939 4.065015 3.684359 3.641977 32 H 8.062001 6.896040 6.635539 4.772945 3.124945 33 H 6.769750 3.354488 4.881123 4.250711 2.133453 34 H 4.132152 4.782624 5.735383 0.973931 3.229528 35 H 2.847931 2.274818 6.229792 3.357113 4.116300 36 H 2.454289 7.226722 10.619376 6.050459 6.861427 37 H 4.432626 8.681645 11.345459 6.559166 7.245827 38 H 6.777944 10.755403 12.654134 7.956342 8.735823 39 H 7.115125 9.725952 9.761272 5.784345 7.439221 40 H 4.914724 7.361689 7.994617 3.630733 5.624622 41 H 6.572063 4.511424 2.587431 2.246513 3.717376 42 H 8.876320 4.501174 2.595678 5.986470 6.034147 43 H 7.360492 2.554940 4.506245 5.764463 5.385236 44 H 4.132580 2.332596 6.142737 3.360188 2.075696 45 H 3.539631 3.866561 6.737606 2.711286 2.044926 46 H 4.209262 4.652933 5.517790 2.613195 5.167121 47 H 3.468071 4.386183 6.610001 3.937015 5.954464 48 H 4.613133 3.476644 4.914482 3.345800 5.238159 6 7 8 9 10 6 N 0.000000 7 N 2.261473 0.000000 8 N 4.466219 6.425690 0.000000 9 N 9.121644 11.215756 7.624789 0.000000 10 C 1.319993 1.359449 5.751635 9.905232 0.000000 11 C 2.203589 1.321102 5.646227 11.276941 2.087851 12 C 2.437060 3.601739 3.345015 9.963004 3.473943 13 C 3.301799 4.374512 2.956522 9.969746 4.273031 14 C 4.629173 5.867688 2.474664 10.037599 5.725396 15 C 5.747536 6.877090 3.182680 10.375822 6.759679 16 C 4.751634 6.433570 1.302746 8.885362 6.010517 17 C 6.074800 8.066661 2.305102 7.760353 7.393004 18 C 5.271805 7.377687 1.379617 6.862352 6.578045 19 C 8.198595 10.349312 6.482531 1.159761 9.067561 20 C 5.635590 7.863555 2.463300 5.387722 6.864406 21 C 6.519667 8.772027 3.726303 4.831176 7.710601 22 C 7.227388 9.482654 4.871040 3.508574 8.311622 23 C 7.152823 9.365833 5.079798 2.595339 8.141622 24 C 6.354022 8.517483 4.247525 3.509686 7.340250 25 C 5.544414 7.727302 2.868389 4.832470 6.661240 26 C 3.999069 4.278294 4.421830 11.311913 4.595086 27 C 4.340777 4.331237 5.189483 11.487468 4.670951 28 C 5.404078 4.863673 6.540595 12.802507 5.484707 29 C 6.097779 5.325524 7.210203 13.886396 6.163844 30 C 5.860449 5.278664 6.682702 13.750741 6.106324 31 C 4.879517 4.774108 5.351740 12.528627 5.370910 32 H 2.099121 2.151186 6.384221 9.621589 1.080775 33 H 3.231724 2.148379 6.121956 12.214702 3.147487 34 H 3.256427 5.001418 1.932165 8.131644 4.375878 35 H 5.106164 6.103949 3.316629 10.931488 6.142484 36 H 6.945887 8.964484 3.347767 7.718105 8.253269 37 H 6.884333 9.092486 4.065614 5.634831 8.101217 38 H 8.045571 10.285105 5.828026 3.490541 9.099895 39 H 6.616331 8.664905 4.887739 3.492544 7.479625 40 H 5.157519 7.224380 2.525007 5.646185 6.244599 41 H 4.131873 4.405416 4.940113 10.687239 4.474511 42 H 7.034223 6.032872 8.284984 14.889180 6.972317 43 H 6.659186 5.958237 7.441030 14.659720 6.880473 44 H 3.261382 3.970566 4.038115 10.876774 4.124678 45 H 2.518790 4.195162 2.735903 9.114751 3.753206 46 H 5.642629 6.904395 3.002807 9.652552 6.638662 47 H 6.654629 7.874554 3.486515 10.575606 7.730372 48 H 6.076160 6.861347 4.185288 11.332539 6.939867 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344065 1.553573 0.000000 14 C 4.760907 2.549611 1.563919 0.000000 15 C 5.838028 3.921385 2.560038 1.535501 0.000000 16 C 5.441890 2.967723 2.521319 1.506430 2.487555 17 C 7.219147 4.774155 4.810572 3.917155 4.684476 18 C 6.664524 4.354484 4.256950 3.669094 4.360165 19 C 10.322855 8.892222 8.891011 8.910282 9.277767 20 C 7.366719 5.317948 5.262186 4.931700 5.495578 21 C 8.335669 6.337832 6.492792 6.137814 6.787558 22 C 9.205609 7.409637 7.555088 7.334356 7.902914 23 C 9.208120 7.603469 7.589309 7.528749 7.943068 24 C 8.340199 6.779468 6.571164 6.589624 6.879579 25 C 7.376661 5.593999 5.323346 5.230145 5.568505 26 C 3.218008 2.512275 1.526219 2.538061 3.003938 27 C 3.600811 3.567132 2.532945 3.629310 3.682742 28 C 4.234122 4.701962 3.806366 4.779189 4.685976 29 C 4.540632 5.063683 4.350779 5.133826 5.127455 30 C 4.237534 4.383075 3.849027 4.427697 4.660377 31 C 3.580669 3.107847 2.563029 3.125058 3.626174 32 H 3.131369 4.460419 5.201248 6.634577 7.614094 33 H 1.080495 2.855939 3.535271 4.813834 5.836571 34 H 4.362536 2.651957 1.924583 2.492059 3.080544 35 H 4.876611 2.751099 2.166614 1.092194 2.154729 36 H 8.143462 5.732226 5.869600 4.953863 5.684418 37 H 8.574643 6.486712 6.781562 6.303520 7.067499 38 H 10.033699 8.262070 8.511550 8.263910 8.883507 39 H 8.592929 7.242868 6.916072 7.065033 7.216755 40 H 6.843351 5.128068 4.620057 4.608402 4.789641 41 H 3.903379 3.806553 2.724856 3.871218 3.833419 42 H 5.364215 6.108210 5.433623 6.185586 6.095532 43 H 4.894783 5.066169 4.698281 5.102185 5.373544 44 H 2.736752 1.090448 2.190124 2.809645 4.228251 45 H 3.309684 1.090355 2.180553 2.760712 4.197407 46 H 6.018406 4.219255 2.780640 2.169138 1.091985 47 H 6.795539 4.715997 3.511009 2.171889 1.092397 48 H 5.800345 4.242631 2.824514 2.173886 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431506 0.000000 18 C 2.226556 1.365977 0.000000 19 C 7.735239 6.613940 5.702595 0.000000 20 C 3.596523 2.537555 1.474717 4.227962 0.000000 21 C 4.717012 3.034919 2.503579 3.719741 1.400146 22 C 5.972960 4.411724 3.775506 2.453608 2.420840 23 C 6.316601 5.202921 4.267025 1.435578 2.792384 24 C 5.538258 4.939194 3.764723 2.454097 2.420858 25 C 4.155582 3.756530 2.486777 3.720527 1.399735 26 C 3.866622 6.243166 5.749480 10.262227 6.751156 27 C 4.882622 7.241895 6.556955 10.503502 7.366966 28 C 6.138343 8.535613 7.910978 11.839794 8.748570 29 C 6.585658 8.991114 8.552291 12.884176 9.541140 30 C 5.873825 8.213018 7.955455 12.697114 9.080771 31 C 4.527277 6.847115 6.598082 11.453689 7.747805 32 H 6.805463 8.009852 7.106672 8.879150 7.183857 33 H 5.698570 7.610935 7.192336 11.229626 8.046632 34 H 2.458020 4.200549 3.180693 7.074612 3.776422 35 H 2.119985 4.266765 4.328926 9.790749 5.699058 36 H 3.489970 1.079758 2.208550 6.611145 2.939761 37 H 4.822921 2.753647 2.729099 4.584931 2.160951 38 H 6.859823 5.077504 4.648850 2.674877 3.403756 39 H 6.179751 5.875617 4.633389 2.675723 3.403878 40 H 3.777932 4.022724 2.686188 4.594126 2.150691 41 H 4.904781 7.145228 6.286153 9.746359 6.909183 42 H 7.650935 10.058969 9.630207 13.903070 10.613141 43 H 6.517105 8.771318 8.654316 13.588113 9.854663 44 H 3.358121 5.097033 4.952337 9.789481 6.060331 45 H 2.577497 3.928651 3.507252 8.030934 4.422233 46 H 2.771890 4.807089 4.203516 8.591571 5.103923 47 H 2.697669 4.501543 4.416816 9.467887 5.611491 48 H 3.440311 5.716772 5.412976 10.250702 6.539081 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788818 2.426244 1.399034 0.000000 25 C 2.414114 2.788944 2.407744 1.386146 0.000000 26 C 8.007176 9.044258 9.000847 7.907665 6.705004 27 C 8.681536 9.584466 9.342082 8.136487 7.060646 28 C 10.064744 10.967887 10.702914 9.477285 8.425727 29 C 10.819713 11.822528 11.684535 10.514468 9.381459 30 C 10.294094 11.397337 11.421855 10.345888 9.123420 31 C 8.937340 10.064915 10.149403 9.123925 7.869163 32 H 7.940460 8.373065 8.097899 7.350183 6.862969 33 H 9.044816 10.002008 10.062557 9.176243 8.129569 34 H 5.095229 5.981316 5.821086 4.711767 3.530211 35 H 6.793293 8.061502 8.386134 7.534924 6.162548 36 H 2.942456 4.261706 5.272145 5.280906 4.280847 37 H 1.084444 2.133518 3.385783 3.873019 3.401676 38 H 2.147060 1.083880 2.157190 3.407918 3.872797 39 H 3.872792 3.408039 2.156644 1.083983 2.147727 40 H 3.395353 3.872498 3.390966 2.142656 1.083570 41 H 8.242491 9.030509 8.656160 7.397825 6.423789 42 H 11.897781 12.889488 12.723568 11.533902 10.422765 43 H 11.020868 12.176276 12.284244 11.254708 9.999532 44 H 6.997687 8.150084 8.470661 7.718345 6.494071 45 H 5.340679 6.428718 6.724955 6.024259 4.850923 46 H 6.462672 7.449685 7.320095 6.160184 4.928770 47 H 6.816912 7.974182 8.116932 7.144155 5.827973 48 H 7.844627 8.946776 8.938898 7.825410 6.543271 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442928 2.786012 2.380965 1.390394 0.000000 31 C 1.394847 2.378990 2.720686 2.393950 1.384267 32 H 5.566434 5.501223 6.282290 7.051019 7.103062 33 H 3.044231 3.530424 3.905352 3.892470 3.446186 34 H 3.196982 3.608861 4.993307 5.876881 5.635211 35 H 2.757777 4.039498 4.998067 5.054812 4.098659 36 H 7.296737 8.317029 9.605673 10.030718 9.208090 37 H 8.305059 9.120042 10.488737 11.129221 10.479296 38 H 10.015541 10.600521 11.984770 12.809226 12.338313 39 H 8.135272 8.179791 9.467738 10.597822 10.570787 40 H 5.900512 6.141415 7.484873 8.489626 8.322636 41 H 2.145856 1.081631 2.146141 3.402919 3.867538 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377561 2.162368 1.083405 44 H 2.750498 3.990017 4.925154 4.984054 4.055919 45 H 3.461265 4.469449 5.690237 6.121046 5.430013 46 H 3.332347 3.678599 4.771585 5.477351 5.249569 47 H 4.010723 4.743421 5.667736 5.991384 5.427286 48 H 2.669056 3.205871 3.957439 4.272426 3.877666 31 32 33 34 35 31 C 0.000000 32 H 6.408705 0.000000 33 H 2.985910 4.162226 0.000000 34 H 4.435166 5.011596 4.928050 0.000000 35 H 2.823027 7.125872 4.723308 3.494298 0.000000 36 H 7.844603 8.822821 8.540659 5.240546 5.211893 37 H 9.100538 8.398096 9.217950 5.625612 6.805870 38 H 10.991335 9.118935 10.834582 7.001996 8.928443 39 H 9.425111 7.398727 9.454850 4.997800 8.072649 40 H 7.126264 6.511479 7.555708 2.755356 5.623732 41 H 3.366938 5.159870 4.109957 3.168644 4.522111 42 H 3.386795 7.810766 4.654557 6.930195 6.062230 43 H 2.135498 7.896195 3.966704 6.556835 4.571278 44 H 2.819264 5.160293 2.701243 3.632096 2.565283 45 H 4.112920 4.601862 3.798889 2.537819 3.069258 46 H 4.259611 7.385428 6.174049 2.651974 3.061307 47 H 4.434023 8.583922 6.758999 3.894379 2.513394 48 H 3.078337 7.834824 5.639105 3.746453 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336550 0.000000 38 H 4.726978 2.457849 0.000000 39 H 6.291345 4.956958 4.302713 0.000000 40 H 4.746949 4.297683 4.956359 2.472531 0.000000 41 H 8.220963 8.792546 10.068872 7.338604 5.459835 42 H 11.094673 12.212304 13.880663 11.576568 9.511266 43 H 9.717253 11.122281 13.085428 11.532083 9.240374 44 H 5.987265 7.000743 8.946458 8.243005 6.075952 45 H 4.834313 5.445677 7.240888 6.599112 4.560103 46 H 5.818026 6.900219 8.476812 6.381414 4.041157 47 H 5.393573 7.007616 8.908290 7.555143 5.156948 48 H 6.714609 8.126194 9.937421 8.086650 5.700733 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472648 5.980910 4.535872 0.000000 45 H 4.538768 7.176169 6.086146 1.772248 0.000000 46 H 3.518055 6.437473 6.084156 4.762112 4.409435 47 H 4.912131 6.911122 6.007963 4.909500 4.851870 48 H 3.563566 5.173895 4.576184 4.425167 4.755277 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320511 0.0729820 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5242710825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4818161938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000042 0.000011 -0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3648 3491. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3667 3479. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 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 -0.000001015 0.000001618 -0.000000598 2 9 0.000000341 0.000001043 0.000000306 3 9 0.000000402 -0.000001044 -0.000001202 4 8 0.000002211 0.000001182 -0.000003217 5 7 0.000001093 -0.000001850 -0.000002322 6 7 0.000000475 0.000004517 -0.000001146 7 7 0.000003393 -0.000000342 0.000003181 8 7 0.000000983 -0.000000189 0.000002168 9 7 0.000002092 -0.000004394 0.000000676 10 6 0.000008638 -0.000003001 -0.000000147 11 6 -0.000003141 -0.000001744 -0.000000660 12 6 -0.000000871 0.000002076 0.000001599 13 6 -0.000001530 -0.000001295 0.000001372 14 6 -0.000002047 0.000001694 -0.000001914 15 6 -0.000003005 0.000000401 -0.000001095 16 6 -0.000004105 0.000006169 0.000000639 17 6 0.000001778 0.000001795 -0.000000716 18 6 -0.000000154 -0.000001212 0.000000922 19 6 -0.000003238 -0.000000617 -0.000005617 20 6 -0.000000182 0.000000306 -0.000000571 21 6 -0.000001484 0.000000242 0.000000406 22 6 0.000001316 -0.000001987 0.000002095 23 6 0.000000296 -0.000002174 0.000000376 24 6 0.000001617 -0.000002929 -0.000001135 25 6 0.000000171 -0.000001151 -0.000002301 26 6 -0.000000549 -0.000000743 -0.000001156 27 6 -0.000001763 0.000000282 -0.000000130 28 6 -0.000001480 0.000001595 0.000001131 29 6 -0.000001710 -0.000000260 -0.000000069 30 6 -0.000000941 0.000001937 0.000001262 31 6 0.000000214 0.000002970 0.000000285 32 1 0.000002624 -0.000002352 -0.000000359 33 1 0.000001569 0.000000003 0.000001344 34 1 -0.000001672 -0.000002089 0.000002025 35 1 0.000000528 0.000001181 0.000001765 36 1 0.000000766 0.000000868 0.000000170 37 1 0.000001539 -0.000000657 -0.000000396 38 1 0.000000860 -0.000001299 -0.000000909 39 1 -0.000001070 -0.000001979 -0.000001448 40 1 -0.000001107 -0.000001277 0.000000196 41 1 -0.000000545 -0.000001058 -0.000000108 42 1 -0.000000780 0.000001118 0.000000381 43 1 0.000000218 0.000001960 0.000001421 44 1 0.000002977 -0.000000956 0.000001942 45 1 -0.000000526 0.000000532 0.000000150 46 1 -0.000000395 -0.000000597 -0.000000299 47 1 -0.000000958 0.000002453 0.000000359 48 1 -0.000001830 0.000001255 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008638 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005455 RMS 0.000001099 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= 4.65D-10 DEPred=-6.64D-10 R=-6.99D-01 Trust test=-6.99D-01 RLast= 3.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00018 0.00265 0.00319 0.00475 0.00633 Eigenvalues --- 0.00800 0.00889 0.01186 0.01521 0.01636 Eigenvalues --- 0.01820 0.01937 0.01996 0.02036 0.02112 Eigenvalues --- 0.02140 0.02155 0.02172 0.02185 0.02207 Eigenvalues --- 0.02222 0.02225 0.02228 0.02245 0.02256 Eigenvalues --- 0.02269 0.02290 0.02310 0.02353 0.02472 Eigenvalues --- 0.02499 0.03245 0.04002 0.04289 0.04526 Eigenvalues --- 0.04771 0.05054 0.05231 0.05327 0.05527 Eigenvalues --- 0.05609 0.05922 0.06466 0.06648 0.06922 Eigenvalues --- 0.07858 0.08342 0.08913 0.09383 0.11519 Eigenvalues --- 0.12730 0.14843 0.15459 0.15744 0.15861 Eigenvalues --- 0.15936 0.15987 0.16001 0.16007 0.16007 Eigenvalues --- 0.16022 0.16045 0.16084 0.17285 0.18282 Eigenvalues --- 0.18923 0.19956 0.20698 0.21906 0.22101 Eigenvalues --- 0.22332 0.22844 0.23162 0.23463 0.23703 Eigenvalues --- 0.24028 0.24557 0.24788 0.24929 0.24985 Eigenvalues --- 0.25155 0.25775 0.26347 0.26829 0.27133 Eigenvalues --- 0.28578 0.29789 0.30130 0.30494 0.31257 Eigenvalues --- 0.32785 0.33743 0.34130 0.34485 0.34498 Eigenvalues --- 0.34615 0.34762 0.34947 0.35165 0.35261 Eigenvalues --- 0.35440 0.35506 0.35520 0.35565 0.35592 Eigenvalues --- 0.35692 0.35959 0.36038 0.36341 0.37043 Eigenvalues --- 0.38125 0.40104 0.40617 0.42274 0.42766 Eigenvalues --- 0.42966 0.43786 0.45194 0.45876 0.46309 Eigenvalues --- 0.46933 0.47022 0.47545 0.47773 0.47924 Eigenvalues --- 0.48114 0.48693 0.50408 0.52490 0.52937 Eigenvalues --- 0.53446 0.54085 0.55917 0.60137 0.60470 Eigenvalues --- 0.66270 0.69401 1.26814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.03705238D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.16456 0.31543 0.22071 0.08375 0.21555 Iteration 1 RMS(Cart)= 0.00010320 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 3.27611 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00001 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00001 2.54048 R5 2.65314 0.00000 0.00000 0.00001 0.00001 2.65315 R6 1.84046 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49652 0.00001 0.00000 0.00001 0.00001 2.49653 R13 2.46183 0.00000 0.00001 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00001 0.00000 0.00001 2.93584 R19 2.06065 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00000 2.95538 R22 2.88414 0.00000 0.00001 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00001 0.00000 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06355 0.00000 0.00000 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00001 2.64590 R34 2.64512 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00001 0.00001 -3.11571 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 -0.00001 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D98 -3.13538 0.00000 0.00001 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00322 0.00000 0.00001 -0.00001 0.00000 0.00322 D101 -3.10927 0.00000 0.00000 -0.00001 -0.00002 -3.10929 D102 0.02670 0.00000 0.00000 -0.00001 -0.00001 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00001 0.00001 3.13757 D105 -0.02270 0.00000 -0.00001 0.00001 0.00000 -0.02269 D106 3.10816 0.00000 0.00001 0.00001 0.00002 3.10818 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00001 -0.00001 0.00000 -0.00193 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13614 0.00000 -0.00001 0.00000 -0.00001 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 0.00000 0.00031 D115 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00093 D116 3.13995 0.00000 0.00000 0.00000 0.00001 3.13996 D117 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D118 3.14119 0.00000 -0.00001 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 -0.00001 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13186 0.00000 0.00002 0.00000 0.00002 3.13188 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.00872 0.00000 0.00001 0.00000 0.00001 -0.00871 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000669 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-9.995294D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992696 7.926357 6.675186 2 9 0 -2.011044 10.810965 2.836109 3 9 0 2.407471 9.475449 -0.003945 4 8 0 1.073044 8.393972 4.466416 5 7 0 1.118173 11.166376 5.086366 6 7 0 2.147389 10.903061 5.923029 7 7 0 2.707405 12.541339 4.468156 8 7 0 -0.510661 7.358248 6.485537 9 7 0 3.788896 4.284293 11.981191 10 6 0 3.071392 11.752109 5.513494 11 6 0 1.472470 12.138333 4.227634 12 6 0 -0.105232 10.395367 5.143753 13 6 0 -0.064976 9.168772 4.191152 14 6 0 -1.364849 8.317879 4.370488 15 6 0 -1.371855 7.102388 3.432237 16 6 0 -1.498427 7.858154 5.798827 17 6 0 -2.208950 7.235620 8.039323 18 6 0 -0.890410 7.007744 7.764707 19 6 0 2.997798 4.746761 11.270323 20 6 0 0.110298 6.430635 8.681403 21 6 0 -0.108025 6.400649 10.064101 22 6 0 0.833021 5.846254 10.916719 23 6 0 2.017888 5.318664 10.390787 24 6 0 2.251880 5.351283 9.011842 25 6 0 1.301457 5.904486 8.168004 26 6 0 0.060003 9.653249 2.749271 27 6 0 1.185425 9.328281 1.994137 28 6 0 1.309443 9.803713 0.698834 29 6 0 0.347726 10.603889 0.104652 30 6 0 -0.780704 10.934384 0.846689 31 6 0 -0.903009 10.458129 2.140681 32 1 0 4.040074 11.808412 5.989480 33 1 0 0.808439 12.516469 3.463733 34 1 0 0.910440 7.951868 5.318857 35 1 0 -2.220226 8.954547 4.134122 36 1 0 -2.757343 7.021834 8.944550 37 1 0 -1.011294 6.828195 10.485201 38 1 0 0.658506 5.828449 11.986310 39 1 0 3.171007 4.943020 8.607434 40 1 0 1.476629 5.926296 7.098909 41 1 0 1.959974 8.709468 2.426654 42 1 0 0.479583 10.958475 -0.910297 43 1 0 -1.565069 11.557213 0.433624 44 1 0 -0.945401 11.045510 4.897790 45 1 0 -0.212747 10.060134 6.175707 46 1 0 -0.491304 6.482470 3.613268 47 1 0 -2.267262 6.499236 3.598919 48 1 0 -1.363708 7.424607 2.388595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901338 0.000000 3 F 8.727673 5.419666 0.000000 4 O 4.650545 4.243979 4.788989 0.000000 5 N 5.470037 3.870655 5.516592 2.841231 0.000000 6 N 5.987235 5.179780 6.102027 3.093778 1.352267 7 N 7.658994 5.284083 5.430408 4.457778 2.190518 8 N 2.553275 5.243160 7.423706 2.767254 4.371797 9 N 9.349241 12.643942 13.133923 8.985386 10.101210 10 C 7.263544 5.821108 6.005506 4.045596 2.083408 11 C 6.608250 3.979085 5.086397 3.773168 1.344489 12 C 4.096186 3.021599 5.801613 2.419236 1.447227 13 C 4.035538 2.884462 4.879127 1.403985 2.488306 14 C 2.848650 2.997893 5.891182 2.440966 3.846013 15 C 3.717898 3.810180 5.632235 2.952160 5.045035 16 C 1.733636 4.214210 7.179404 2.945316 4.277678 17 C 1.718209 6.316303 9.540562 4.987878 5.936374 18 C 2.539786 6.325455 8.793039 4.081115 5.338738 19 C 8.192139 11.532521 12.240020 7.956128 9.109652 20 C 3.986309 7.606237 9.485945 4.748440 6.030534 21 C 4.704663 8.678493 10.823478 6.058245 6.999540 22 C 6.078942 9.901178 11.615113 6.939372 7.897976 23 C 6.761043 10.172060 11.201834 6.741544 7.946200 24 C 6.292578 9.280103 9.915512 5.595400 7.107035 25 C 4.975562 7.967138 8.986422 4.466706 6.100620 26 C 5.264403 2.374254 3.622487 2.358097 2.978471 27 C 6.429177 3.622801 2.346782 2.645322 3.597916 28 C 7.599318 4.075307 1.344367 4.029631 4.598246 29 C 7.842162 3.614904 2.351111 4.943158 5.072224 30 C 6.921886 2.342383 3.607843 4.795050 4.651281 31 C 5.598071 1.354937 4.065016 3.684369 3.641957 32 H 8.062282 6.895990 6.635454 4.772985 3.124953 33 H 6.769873 3.354421 4.881547 4.250926 2.133454 34 H 4.132161 4.782629 5.735383 0.973936 3.229592 35 H 2.847962 2.274837 6.229809 3.357126 4.116292 36 H 2.454296 7.226862 10.619374 6.050480 6.861664 37 H 4.432621 8.681622 11.345400 6.559108 7.245817 38 H 6.777944 10.755377 12.654078 7.956290 8.735787 39 H 7.115133 9.725976 9.761237 5.784336 7.439234 40 H 4.914738 7.361747 7.994592 3.630747 5.624700 41 H 6.572080 4.511422 2.587429 2.246511 3.717404 42 H 8.876374 4.501171 2.595687 5.986478 6.034152 43 H 7.360593 2.554939 4.506249 5.764473 5.385216 44 H 4.132755 2.332624 6.142788 3.360187 2.075694 45 H 3.539858 3.866592 6.737619 2.711279 2.044941 46 H 4.209170 4.652897 5.517703 2.613214 5.167147 47 H 3.467902 4.386175 6.609962 3.937032 5.954482 48 H 4.613048 3.476597 4.914468 3.345859 5.238180 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466245 6.425745 0.000000 9 N 9.121621 11.215798 7.624802 0.000000 10 C 1.319994 1.359448 5.751695 9.905262 0.000000 11 C 2.203583 1.321109 5.646251 11.276942 2.087859 12 C 2.437074 3.601743 3.344974 9.962933 3.473960 13 C 3.301775 4.374590 2.956490 9.969713 4.273058 14 C 4.629187 5.867743 2.474664 10.037615 5.725438 15 C 5.747542 6.877186 3.182728 10.375915 6.759733 16 C 4.751722 6.433656 1.302751 8.885376 6.010620 17 C 6.075073 8.066872 2.305097 7.760337 7.393274 18 C 5.271954 7.377817 1.379615 6.862349 6.578209 19 C 8.198584 10.349359 6.482540 1.159761 9.067602 20 C 5.635687 7.863658 2.463307 5.387715 6.864533 21 C 6.519746 8.772076 3.726290 4.831169 7.710697 22 C 7.227434 9.482691 4.871035 3.508564 8.311695 23 C 7.152840 9.365896 5.079807 2.595338 8.141688 24 C 6.354048 8.517598 4.247559 3.509690 7.340342 25 C 5.544481 7.727443 2.868430 4.832471 6.661365 26 C 3.998994 4.278360 4.421807 11.311883 4.595063 27 C 4.340680 4.331390 5.189452 11.487434 4.670941 28 C 5.403973 4.863813 6.540566 12.802471 5.484675 29 C 6.097688 5.325595 7.210181 13.886365 6.163792 30 C 5.860370 5.278658 6.682685 13.750712 6.106258 31 C 4.879452 4.774097 5.351726 12.528602 5.370858 32 H 2.099126 2.151189 6.384295 9.621645 1.080776 33 H 3.231719 2.148385 6.121974 12.214702 3.147495 34 H 3.256472 5.001601 1.932112 8.131624 4.376006 35 H 5.106169 6.103950 3.316615 10.931483 6.142495 36 H 6.946216 8.964737 3.347761 7.718068 8.253594 37 H 6.884420 9.092501 4.065576 5.634825 8.101305 38 H 8.045610 10.285111 5.828013 3.490529 9.099952 39 H 6.616337 8.665044 4.887786 3.492556 7.479712 40 H 5.157597 7.224573 2.525081 5.646187 6.244751 41 H 4.131781 4.405635 4.940077 10.687203 4.474539 42 H 7.034131 6.032944 8.284961 14.889148 6.972261 43 H 6.659116 5.958187 7.441017 14.659694 6.880395 44 H 3.261404 3.970527 4.038049 10.876682 4.124682 45 H 2.518852 4.195164 2.735861 9.114666 3.753249 46 H 5.642635 6.904525 3.002881 9.652681 6.638732 47 H 6.654645 7.874636 3.486561 10.575704 7.730427 48 H 6.076156 6.861449 4.185334 11.332643 6.939912 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344154 1.553578 0.000000 14 C 4.760952 2.549614 1.563922 0.000000 15 C 5.838115 3.921394 2.560045 1.535507 0.000000 16 C 5.441950 2.967754 2.521333 1.506434 2.487559 17 C 7.219309 4.774301 4.810626 3.917159 4.684412 18 C 6.664611 4.354526 4.256956 3.669096 4.360165 19 C 10.322860 8.892155 8.890974 8.910292 9.277847 20 C 7.366776 5.317943 5.262173 4.931707 5.495613 21 C 8.335667 6.337792 6.492757 6.137801 6.787586 22 C 9.205597 7.409581 7.555050 7.334351 7.902963 23 C 9.208139 7.603415 7.589277 7.528758 7.943138 24 C 8.340274 6.779445 6.571156 6.589657 6.879666 25 C 7.376761 5.594004 5.323349 5.230179 5.568577 26 C 3.218115 2.512287 1.526224 2.538063 3.003924 27 C 3.601013 3.567149 2.532947 3.629305 3.682719 28 C 4.234319 4.701985 3.806371 4.779182 4.685937 29 C 4.540765 5.063713 4.350789 5.133820 5.127406 30 C 4.237579 4.383099 3.849037 4.427695 4.660334 31 C 3.580693 3.107866 2.563040 3.125061 3.626146 32 H 3.131379 4.460438 5.201261 6.634617 7.614140 33 H 1.080495 2.855930 3.535402 4.813891 5.836690 34 H 4.362698 2.651969 1.924580 2.492049 3.080555 35 H 4.876602 2.751094 2.166622 1.092193 2.154732 36 H 8.143659 5.732406 5.869666 4.953869 5.684334 37 H 8.574603 6.486659 6.781510 6.303481 7.067495 38 H 10.033655 8.261999 8.511502 8.263895 8.883549 39 H 8.593033 7.242853 6.916076 7.065081 7.216863 40 H 6.843511 5.128111 4.620092 4.608465 4.789732 41 H 3.903627 3.806568 2.724855 3.871212 3.833405 42 H 5.364348 6.108242 5.433633 6.185577 6.095477 43 H 4.894779 5.066194 4.698292 5.102183 5.373498 44 H 2.736691 1.090444 2.190122 2.809619 4.228229 45 H 3.309662 1.090354 2.180556 2.760727 4.197431 46 H 6.018525 4.219265 2.780633 2.169144 1.091989 47 H 6.795608 4.716007 3.511015 2.171895 1.092396 48 H 5.800447 4.242649 2.824540 2.173898 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226559 1.365976 0.000000 19 C 7.735249 6.613926 5.702592 0.000000 20 C 3.596533 2.537554 1.474721 4.227954 0.000000 21 C 4.717002 3.034929 2.503578 3.719738 1.400150 22 C 5.972957 4.411728 3.775507 2.453606 2.420841 23 C 6.316611 5.202910 4.267023 1.435577 2.792378 24 C 5.538291 4.939183 3.764730 2.454094 2.420860 25 C 4.155619 3.756519 2.486786 3.720523 1.399739 26 C 3.866635 6.243215 5.749486 10.262193 6.751146 27 C 4.882623 7.241912 6.556940 10.503459 7.366938 28 C 6.138343 8.535629 7.910964 11.839750 8.748543 29 C 6.585664 8.991152 8.552291 12.884139 9.541125 30 C 5.873839 8.213082 7.955470 12.697082 9.080770 31 C 4.527298 6.847191 6.598105 11.453663 7.747809 32 H 6.805577 8.010155 7.106864 8.879220 7.184015 33 H 5.698613 7.611046 7.192393 11.229626 8.046667 34 H 2.458007 4.200541 3.180663 7.074583 3.776386 35 H 2.119979 4.266781 4.328926 9.790741 5.699056 36 H 3.489968 1.079757 2.208544 6.611114 2.939750 37 H 4.822885 2.753670 2.729092 4.584932 2.160952 38 H 6.859811 5.077514 4.648850 2.674879 3.403758 39 H 6.179797 5.875603 4.633398 2.675724 3.403881 40 H 3.777995 4.022711 2.686203 4.594121 2.150698 41 H 4.904776 7.145223 6.286125 9.746313 6.909143 42 H 7.650939 10.059003 9.630205 13.903032 10.613125 43 H 6.517122 8.771397 8.654341 13.588085 9.854670 44 H 3.358116 5.097160 4.952352 9.789394 6.060305 45 H 2.577543 3.928838 3.507311 8.030856 4.422232 46 H 2.771908 4.807027 4.203528 8.591683 5.103979 47 H 2.697658 4.501427 4.416796 9.467971 5.611518 48 H 3.440318 5.716718 5.412981 10.250789 6.539120 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407679 1.399595 0.000000 24 C 2.788829 2.426255 1.399037 0.000000 25 C 2.414125 2.788953 2.407743 1.386146 0.000000 26 C 8.007146 9.044224 9.000817 7.907657 6.705006 27 C 8.681496 9.584424 9.342042 8.136463 7.060628 28 C 10.064705 10.967845 10.702873 9.477258 8.425706 29 C 10.819684 11.822496 11.684503 10.514452 9.381451 30 C 10.294073 11.397310 11.421831 10.345883 9.123426 31 C 8.937323 10.064892 10.149384 9.123928 7.869178 32 H 7.940602 8.373183 8.097997 7.350294 6.863113 33 H 9.044779 10.001968 10.062566 9.176324 8.129671 34 H 5.095184 5.981277 5.821055 4.711756 3.530199 35 H 6.793264 8.061478 8.386126 7.534945 6.162574 36 H 2.942474 4.261708 5.272117 5.280869 4.280812 37 H 1.084443 2.133521 3.385785 3.873029 3.401685 38 H 2.147060 1.083880 2.157196 3.407930 3.872807 39 H 3.872804 3.408051 2.156650 1.083983 2.147727 40 H 3.395364 3.872507 3.390964 2.142654 1.083570 41 H 8.242443 9.030461 8.656114 7.397791 6.423758 42 H 11.897751 12.889455 12.723535 11.533884 10.422755 43 H 11.020854 12.176255 12.284224 11.254710 9.999546 44 H 6.997622 8.150004 8.470588 7.718306 6.494058 45 H 5.340637 6.428655 6.724892 6.024228 4.850925 46 H 6.462728 7.449766 7.320195 6.160296 4.928862 47 H 6.816935 7.974230 8.117002 7.144240 5.828037 48 H 7.844655 8.946827 8.938974 7.825506 6.543350 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385361 0.000000 29 C 2.824979 2.428800 1.385003 0.000000 30 C 2.442931 2.786013 2.380965 1.390396 0.000000 31 C 1.394850 2.378989 2.720684 2.393950 1.384265 32 H 5.566385 5.501167 6.282205 7.050923 7.102966 33 H 3.044444 3.530776 3.905729 3.892768 3.446344 34 H 3.196985 3.608863 4.993309 5.876886 5.635215 35 H 2.757797 4.039515 4.998085 5.054833 4.098682 36 H 7.296799 8.317053 9.605697 10.030771 9.208176 37 H 8.305013 9.119988 10.488685 11.129178 10.479259 38 H 10.015498 10.600471 11.984721 12.809184 12.338276 39 H 8.135274 8.179777 9.467719 10.597814 10.570791 40 H 5.900540 6.141417 7.484870 8.489637 8.322665 41 H 2.145855 1.081631 2.146142 3.402921 3.867539 42 H 3.907953 3.404627 2.147428 1.083162 2.162384 43 H 3.410008 3.868922 3.377561 2.162367 1.083405 44 H 2.750521 3.990050 4.925201 4.984112 4.055970 45 H 3.461274 4.469455 5.690251 6.121071 5.430039 46 H 3.332307 3.678538 4.771505 5.477267 5.249500 47 H 4.010719 4.743403 5.667704 5.991347 5.427261 48 H 2.669061 3.205878 3.957420 4.272381 3.877616 31 32 33 34 35 31 C 0.000000 32 H 6.408634 0.000000 33 H 2.986015 4.162236 0.000000 34 H 4.435171 5.011714 4.928232 0.000000 35 H 2.823053 7.125886 4.723296 3.494286 0.000000 36 H 7.844700 8.823188 8.540794 5.240539 5.211918 37 H 9.100504 8.398237 9.217858 5.625551 6.805813 38 H 10.991300 9.119042 10.834501 7.001951 8.928406 39 H 9.425122 7.398822 9.454973 4.997806 8.072686 40 H 7.126305 6.511633 7.555883 2.755376 5.623789 41 H 3.366938 5.159845 4.110332 3.168646 4.522122 42 H 3.386794 7.810660 4.654851 6.930201 6.062249 43 H 2.135498 7.896092 3.966771 6.556841 4.571301 44 H 2.819302 5.160307 2.701147 3.632089 2.565248 45 H 4.112943 4.601917 3.798843 2.537820 3.069262 46 H 4.259563 7.385487 6.174207 2.651990 3.061311 47 H 4.434014 8.583974 6.759090 3.894370 2.513405 48 H 3.078305 7.834856 5.639255 3.746490 2.474107 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726996 2.457855 0.000000 39 H 6.291299 4.956968 4.302726 0.000000 40 H 4.746905 4.297692 4.956368 2.472528 0.000000 41 H 8.220959 8.792486 10.068819 7.338581 5.459821 42 H 11.094722 12.212261 13.880621 11.576557 9.511273 43 H 9.717358 11.122252 13.085395 11.532091 9.240410 44 H 5.987434 7.000661 8.946360 8.242976 6.075978 45 H 4.834535 5.445627 7.240811 6.599087 4.560144 46 H 5.817939 6.900246 8.476889 6.381545 4.041261 47 H 5.393427 7.007606 8.908333 7.555249 5.157025 48 H 6.714535 8.126188 9.937464 8.086771 5.700834 41 42 43 44 45 41 H 0.000000 42 H 4.287754 0.000000 43 H 4.950531 2.518971 0.000000 44 H 4.472674 5.980972 4.535924 0.000000 45 H 4.538769 7.176197 6.086176 1.772236 0.000000 46 H 3.518002 6.437381 6.084088 4.762094 4.409464 47 H 4.912113 6.911078 6.007936 4.909479 4.851893 48 H 3.563591 5.173841 4.576122 4.425153 4.755306 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774410 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320451 0.0729821 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5144875767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4720331405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000179 -0.000044 0.000026 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 5.33D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2801 2682. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001273 0.000001744 0.000001261 2 9 -0.000000515 0.000001958 0.000001684 3 9 -0.000001447 -0.000000281 -0.000000338 4 8 -0.000001867 -0.000000482 -0.000002018 5 7 -0.000002409 0.000001943 -0.000000525 6 7 0.000002486 -0.000001462 0.000002737 7 7 -0.000001134 0.000000157 -0.000000377 8 7 -0.000000698 0.000000542 0.000000410 9 7 0.000001420 -0.000004067 -0.000000829 10 6 0.000002615 -0.000002860 -0.000001835 11 6 0.000005105 -0.000000760 -0.000001550 12 6 0.000002989 -0.000001838 -0.000000059 13 6 -0.000001088 0.000001278 0.000000987 14 6 -0.000002008 0.000000419 -0.000001336 15 6 -0.000000210 0.000000377 0.000000835 16 6 0.000002676 0.000001359 -0.000001137 17 6 0.000001163 0.000002664 -0.000000296 18 6 0.000000716 -0.000001526 0.000001724 19 6 -0.000002134 -0.000001095 -0.000002672 20 6 0.000000070 -0.000000228 -0.000001075 21 6 0.000000459 -0.000000964 -0.000003393 22 6 0.000002833 -0.000002311 -0.000000057 23 6 0.000000146 -0.000002292 -0.000000153 24 6 -0.000000393 -0.000002328 0.000000373 25 6 -0.000003115 0.000001077 0.000000276 26 6 -0.000001369 -0.000000182 0.000000127 27 6 -0.000001631 0.000000902 -0.000000290 28 6 -0.000000610 0.000000819 -0.000000556 29 6 -0.000001175 -0.000000014 0.000001774 30 6 -0.000000103 0.000001433 -0.000000331 31 6 0.000001442 0.000001134 0.000001957 32 1 0.000001698 -0.000002308 -0.000000440 33 1 0.000001866 -0.000000289 0.000001469 34 1 -0.000000158 -0.000000112 0.000000045 35 1 0.000000793 0.000002477 0.000000380 36 1 0.000000108 0.000001178 0.000000432 37 1 0.000000906 -0.000000270 -0.000000192 38 1 0.000001458 -0.000001547 -0.000001304 39 1 -0.000001511 -0.000001874 -0.000000646 40 1 -0.000001685 -0.000000914 -0.000000711 41 1 -0.000000379 -0.000000879 -0.000000094 42 1 -0.000000360 0.000000947 0.000000293 43 1 0.000000117 0.000001804 0.000001601 44 1 0.000001340 0.000002052 0.000000436 45 1 0.000000580 -0.000000353 0.000001266 46 1 -0.000001945 0.000000637 -0.000000396 47 1 -0.000002099 0.000001981 0.000000938 48 1 -0.000001670 0.000002353 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005105 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003032 RMS 0.000000731 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= -2.44D-10 DEPred=-1.00D-09 R= 2.44D-01 Trust test= 2.44D-01 RLast= 6.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00241 0.00306 0.00467 0.00600 Eigenvalues --- 0.00676 0.00863 0.01230 0.01482 0.01667 Eigenvalues --- 0.01785 0.01864 0.01950 0.02033 0.02109 Eigenvalues --- 0.02134 0.02155 0.02171 0.02201 0.02203 Eigenvalues --- 0.02220 0.02227 0.02235 0.02247 0.02258 Eigenvalues --- 0.02272 0.02284 0.02320 0.02390 0.02446 Eigenvalues --- 0.02497 0.03185 0.03928 0.04303 0.04538 Eigenvalues --- 0.04936 0.05098 0.05243 0.05341 0.05514 Eigenvalues --- 0.05631 0.05952 0.06488 0.06702 0.07149 Eigenvalues --- 0.07890 0.08368 0.08919 0.09377 0.11554 Eigenvalues --- 0.12609 0.14430 0.15414 0.15745 0.15835 Eigenvalues --- 0.15958 0.15985 0.16003 0.16006 0.16016 Eigenvalues --- 0.16025 0.16074 0.16108 0.17374 0.18450 Eigenvalues --- 0.18879 0.20003 0.21093 0.21915 0.22056 Eigenvalues --- 0.22576 0.22896 0.23330 0.23601 0.23925 Eigenvalues --- 0.24058 0.24387 0.24668 0.24916 0.24991 Eigenvalues --- 0.25138 0.25788 0.26426 0.26685 0.27189 Eigenvalues --- 0.28955 0.29396 0.29799 0.30460 0.31309 Eigenvalues --- 0.32562 0.33674 0.34181 0.34395 0.34542 Eigenvalues --- 0.34599 0.34814 0.34896 0.35177 0.35282 Eigenvalues --- 0.35493 0.35503 0.35516 0.35573 0.35595 Eigenvalues --- 0.35688 0.35968 0.36162 0.36358 0.37092 Eigenvalues --- 0.38365 0.39883 0.40543 0.42283 0.42740 Eigenvalues --- 0.43083 0.43946 0.45776 0.45927 0.46456 Eigenvalues --- 0.46946 0.47145 0.47602 0.47729 0.48117 Eigenvalues --- 0.48343 0.48860 0.50670 0.52571 0.52863 Eigenvalues --- 0.53558 0.54353 0.55649 0.59579 0.60660 Eigenvalues --- 0.66310 0.68725 1.25424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.57817887D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.14790 0.17102 0.45594 0.11447 0.11067 Iteration 1 RMS(Cart)= 0.00009778 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 -0.00001 0.00001 0.00000 2.54049 R5 2.65315 0.00000 -0.00001 0.00001 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00000 0.00000 0.00000 0.00001 2.55542 R8 2.54072 0.00000 0.00001 0.00000 0.00000 2.54072 R9 2.73486 0.00000 -0.00001 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 -0.00001 0.00000 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90169 0.00000 0.00000 0.00000 -0.00001 2.90168 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00000 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 -0.00001 0.00000 -0.00001 2.11194 A5 2.25651 0.00000 0.00001 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12266 0.00000 0.00000 0.00000 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90154 0.00000 0.00000 -0.00001 -0.00001 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00001 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90792 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00001 1.94380 A28 1.92673 0.00000 -0.00001 0.00000 -0.00002 1.92671 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00001 0.00000 0.00001 1.90248 A32 1.88982 0.00000 0.00001 0.00000 0.00001 1.88984 A33 1.92240 0.00000 0.00000 0.00001 0.00001 1.92241 A34 1.92578 0.00000 0.00000 -0.00001 -0.00001 1.92577 A35 1.92866 0.00000 -0.00001 0.00000 -0.00002 1.92864 A36 1.89887 0.00000 0.00001 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00001 1.89637 A38 1.89102 0.00000 0.00001 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24690 0.00000 0.00000 0.00000 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 -0.00001 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00001 2.20847 A48 2.11347 0.00000 0.00001 0.00000 0.00001 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07928 0.00000 -0.00001 0.00000 -0.00001 2.07927 A51 2.10638 0.00000 0.00001 0.00000 0.00001 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07659 0.00000 0.00000 0.00000 -0.00001 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09548 0.00000 -0.00001 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 -0.00001 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00001 2.10624 A64 2.08505 0.00000 -0.00001 0.00000 -0.00001 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 -0.00001 0.00000 0.00000 2.13795 A75 2.06226 0.00000 0.00001 0.00000 0.00000 2.06227 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00001 0.00000 0.00001 3.14119 A85 3.14224 0.00000 0.00001 -0.00001 0.00000 3.14224 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12785 0.00000 0.00001 0.00000 0.00001 3.12786 D3 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D4 -3.11272 0.00000 0.00001 0.00000 0.00001 -3.11271 D5 1.25625 0.00000 -0.00002 0.00006 0.00004 1.25629 D6 -0.85780 0.00000 -0.00002 0.00006 0.00003 -0.85777 D7 -2.95841 0.00000 -0.00002 0.00006 0.00004 -2.95837 D8 0.00532 0.00000 0.00001 -0.00001 0.00000 0.00532 D9 3.08616 0.00000 -0.00002 -0.00001 -0.00003 3.08613 D10 -0.00646 0.00000 -0.00002 0.00001 -0.00001 -0.00647 D11 -3.14114 0.00000 0.00000 0.00001 0.00001 -3.14113 D12 -3.08077 0.00000 0.00002 0.00001 0.00003 -3.08074 D13 0.06773 0.00000 0.00004 0.00002 0.00005 0.06778 D14 -1.58722 0.00000 -0.00007 -0.00001 -0.00008 -1.58729 D15 2.55421 0.00000 -0.00008 0.00000 -0.00008 2.55413 D16 0.51013 0.00000 -0.00008 0.00000 -0.00007 0.51006 D17 1.48042 0.00000 -0.00011 -0.00001 -0.00012 1.48030 D18 -0.66135 0.00000 -0.00012 0.00000 -0.00012 -0.66147 D19 -2.70542 0.00000 -0.00012 0.00000 -0.00011 -2.70553 D20 -0.00266 0.00000 0.00000 0.00001 0.00001 -0.00265 D21 3.13202 0.00000 -0.00001 0.00000 -0.00001 3.13201 D22 -0.00103 0.00000 -0.00001 -0.00001 -0.00001 -0.00105 D23 -3.13558 0.00000 0.00000 0.00001 0.00000 -3.13558 D24 0.00444 0.00000 0.00002 0.00000 0.00002 0.00446 D25 3.13880 0.00000 0.00000 -0.00001 -0.00001 3.13879 D26 -0.00838 0.00000 0.00001 0.00000 0.00001 -0.00837 D27 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D28 0.01506 0.00000 -0.00002 0.00000 -0.00002 0.01504 D29 -3.13656 0.00000 -0.00002 -0.00001 -0.00002 -3.13659 D30 0.94790 0.00000 -0.00006 0.00002 -0.00003 0.94786 D31 3.07045 0.00000 -0.00006 0.00003 -0.00003 3.07042 D32 -1.09652 0.00000 -0.00006 0.00003 -0.00003 -1.09655 D33 3.07289 0.00000 -0.00005 0.00001 -0.00004 3.07285 D34 -1.08774 0.00000 -0.00005 0.00001 -0.00004 -1.08778 D35 1.02848 0.00000 -0.00005 0.00001 -0.00004 1.02844 D36 -1.11505 0.00000 -0.00005 0.00001 -0.00004 -1.11509 D37 1.00750 0.00000 -0.00005 0.00002 -0.00004 1.00747 D38 3.12372 0.00000 -0.00005 0.00002 -0.00004 3.12369 D39 -1.04024 0.00000 0.00002 0.00000 0.00002 -1.04022 D40 1.09152 0.00000 0.00002 0.00000 0.00001 1.09154 D41 -3.12862 0.00000 0.00002 0.00000 0.00001 -3.12861 D42 3.12966 0.00000 0.00002 -0.00001 0.00001 3.12968 D43 -1.02176 0.00000 0.00002 -0.00001 0.00001 -1.02175 D44 1.04128 0.00000 0.00001 -0.00001 0.00001 1.04129 D45 1.02521 0.00000 0.00002 -0.00001 0.00001 1.02522 D46 -3.12622 0.00000 0.00001 -0.00001 0.00001 -3.12621 D47 -1.06318 0.00000 0.00001 -0.00001 0.00001 -1.06317 D48 -0.02974 0.00000 0.00000 -0.00001 -0.00001 -0.02976 D49 -3.13889 0.00000 0.00002 -0.00001 0.00000 -3.13888 D50 2.04271 0.00000 0.00000 -0.00001 -0.00001 2.04270 D51 -1.06643 0.00000 0.00002 -0.00001 0.00001 -1.06642 D52 -2.13162 0.00000 0.00000 -0.00001 -0.00001 -2.13163 D53 1.04242 0.00000 0.00002 -0.00001 0.00001 1.04243 D54 1.00613 0.00000 -0.00002 0.00002 -0.00001 1.00612 D55 3.10286 0.00000 -0.00002 0.00002 0.00000 3.10286 D56 -1.08934 0.00000 -0.00002 0.00001 -0.00001 -1.08935 D57 -1.13243 0.00000 -0.00001 0.00002 0.00001 -1.13243 D58 0.96430 0.00000 0.00000 0.00002 0.00002 0.96432 D59 3.05528 0.00000 -0.00001 0.00001 0.00000 3.05529 D60 3.08407 0.00000 -0.00003 0.00001 -0.00001 3.08405 D61 -1.10239 0.00000 -0.00002 0.00001 -0.00001 -1.10239 D62 0.98860 0.00000 -0.00002 0.00001 -0.00002 0.98858 D63 2.36930 0.00000 -0.00008 -0.00003 -0.00011 2.36919 D64 -0.78750 0.00000 -0.00007 -0.00003 -0.00010 -0.78760 D65 -1.76523 0.00000 -0.00008 -0.00003 -0.00011 -1.76534 D66 1.36116 0.00000 -0.00007 -0.00003 -0.00010 1.36105 D67 0.30927 0.00000 -0.00007 -0.00003 -0.00009 0.30918 D68 -2.84753 0.00000 -0.00006 -0.00003 -0.00009 -2.84761 D69 -0.01466 0.00000 0.00002 0.00000 0.00002 -0.01464 D70 3.13782 0.00000 0.00002 0.00001 0.00002 3.13784 D71 3.10413 0.00000 -0.00001 0.00000 0.00000 3.10412 D72 -0.02657 0.00000 -0.00001 0.00000 0.00000 -0.02658 D73 2.83206 0.00000 0.00009 0.00004 0.00012 2.83219 D74 -0.30750 0.00000 0.00008 0.00004 0.00011 -0.30739 D75 -0.32092 0.00000 0.00009 0.00003 0.00012 -0.32080 D76 2.82270 0.00000 0.00008 0.00003 0.00011 2.82281 D77 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02833 D79 -0.01150 0.00000 0.00001 0.00000 0.00001 -0.01149 D80 3.11124 0.00000 0.00001 0.00001 0.00001 3.11126 D81 -3.13575 0.00000 0.00001 0.00000 0.00001 -3.13574 D82 -0.00036 0.00000 0.00000 0.00000 -0.00001 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13997 0.00000 -0.00001 -0.00001 -0.00002 -3.13999 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11571 0.00000 -0.00001 -0.00001 -0.00001 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 -0.00001 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00001 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00001 0.00000 0.00001 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.10929 0.00000 0.00001 0.00000 0.00001 -3.10928 D102 0.02669 0.00000 0.00001 0.00000 0.00001 0.02670 D103 0.00159 0.00000 -0.00001 0.00000 0.00000 0.00159 D104 3.13757 0.00000 -0.00001 0.00001 0.00000 3.13757 D105 -0.02269 0.00000 -0.00001 0.00000 -0.00001 -0.02271 D106 3.10818 0.00000 -0.00001 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 -0.00001 -0.00022 D111 0.00350 0.00000 0.00000 -0.00001 0.00000 0.00350 D112 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14118 D119 -3.14025 0.00000 0.00001 0.00000 0.00001 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00001 0.00000 3.13188 D122 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00081 D123 -0.00871 0.00000 0.00000 0.00001 0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-8.229812D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.926553 6.675253 2 9 0 -2.011091 10.810903 2.836048 3 9 0 2.407506 9.475459 -0.003917 4 8 0 1.073053 8.394040 4.466435 5 7 0 1.118117 11.166441 5.086355 6 7 0 2.147273 10.903207 5.923124 7 7 0 2.707406 12.541326 4.468114 8 7 0 -0.510641 7.358265 6.485550 9 7 0 3.788867 4.284065 11.981114 10 6 0 3.071313 11.752202 5.513561 11 6 0 1.472491 12.138297 4.227539 12 6 0 -0.105281 10.395421 5.143716 13 6 0 -0.064985 9.168803 4.191147 14 6 0 -1.364832 8.317880 4.370494 15 6 0 -1.371795 7.102356 3.432291 16 6 0 -1.498395 7.858212 5.798850 17 6 0 -2.208890 7.235816 8.039389 18 6 0 -0.890376 7.007824 7.764743 19 6 0 2.997774 4.746586 11.270273 20 6 0 0.110314 6.430653 8.681419 21 6 0 -0.108018 6.400581 10.064112 22 6 0 0.833015 5.846127 10.916711 23 6 0 2.017879 5.318551 10.390763 24 6 0 2.251877 5.351248 9.011823 25 6 0 1.301470 5.904518 8.168007 26 6 0 0.059990 9.653245 2.749257 27 6 0 1.185433 9.328294 1.994147 28 6 0 1.309456 9.803703 0.698838 29 6 0 0.347720 10.603833 0.104626 30 6 0 -0.780729 10.934313 0.846639 31 6 0 -0.903035 10.458087 2.140642 32 1 0 4.039956 11.808551 5.989620 33 1 0 0.808513 12.516358 3.463557 34 1 0 0.910444 7.951923 5.318870 35 1 0 -2.220216 8.954525 4.134095 36 1 0 -2.757281 7.022098 8.944634 37 1 0 -1.011289 6.828103 10.485231 38 1 0 0.658489 5.828260 11.986297 39 1 0 3.171000 4.942993 8.607400 40 1 0 1.476646 5.926378 7.098916 41 1 0 1.959994 8.709511 2.426690 42 1 0 0.479585 10.958400 -0.910329 43 1 0 -1.565106 11.557111 0.433552 44 1 0 -0.945443 11.045558 4.897709 45 1 0 -0.212834 10.060215 6.175677 46 1 0 -0.491230 6.482464 3.613342 47 1 0 -2.267191 6.499193 3.598991 48 1 0 -1.363654 7.424554 2.388645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901265 0.000000 3 F 8.727653 5.419669 0.000000 4 O 4.650508 4.243976 4.788975 0.000000 5 N 5.469894 3.870688 5.516594 2.841221 0.000000 6 N 5.987053 5.179821 6.102131 3.093834 1.352271 7 N 7.658854 5.284147 5.430336 4.457701 2.190518 8 N 2.553277 5.243178 7.423697 2.767262 4.371819 9 N 9.349258 12.644024 13.133914 8.985429 10.101371 10 C 7.263371 5.821164 6.005561 4.045587 2.083410 11 C 6.608134 3.979141 5.086274 3.773074 1.344489 12 C 4.096061 3.021600 5.801600 2.419237 1.447226 13 C 4.035479 2.884461 4.879120 1.403984 2.488309 14 C 2.848647 2.997888 5.891179 2.440960 3.846009 15 C 3.717959 3.810188 5.632252 2.952149 5.045035 16 C 1.733638 4.214195 7.179391 2.945298 4.277635 17 C 1.718207 6.316259 9.540539 4.987848 5.936261 18 C 2.539791 6.325460 8.793027 4.081113 5.338717 19 C 8.192152 11.532597 12.240017 7.956172 9.109801 20 C 3.986314 7.606267 9.485937 4.748456 6.030575 21 C 4.704674 8.678567 10.823491 6.058283 6.999636 22 C 6.078956 9.901264 11.615128 6.939419 7.898106 23 C 6.761058 10.172130 11.201833 6.741586 7.946328 24 C 6.292586 9.280136 9.915488 5.595423 7.107122 25 C 4.975566 7.967149 8.986395 4.466714 6.100659 26 C 5.264354 2.374254 3.622486 2.358091 2.978492 27 C 6.429142 3.622802 2.346781 2.645311 3.597924 28 C 7.599290 4.075310 1.344367 4.029619 4.598257 29 C 7.842125 3.614904 2.351112 4.943144 5.072244 30 C 6.921841 2.342385 3.607845 4.795041 4.651310 31 C 5.598016 1.354939 4.065018 3.684363 3.641984 32 H 8.062091 6.896048 6.635563 4.772996 3.124954 33 H 6.769787 3.354476 4.881314 4.250795 2.133449 34 H 4.132121 4.782628 5.735366 0.973937 3.229599 35 H 2.847954 2.274818 6.229794 3.357114 4.116290 36 H 2.454286 7.226802 10.619349 6.050450 6.861531 37 H 4.432635 8.681722 11.345435 6.559157 7.245924 38 H 6.777957 10.755484 12.654104 7.956344 8.735939 39 H 7.115139 9.725993 9.761197 5.784349 7.439314 40 H 4.914737 7.361721 7.994543 3.630729 5.624696 41 H 6.572049 4.511423 2.587430 2.246497 3.717402 42 H 8.876342 4.501174 2.595684 5.986463 6.034171 43 H 7.360545 2.554940 4.506252 5.764464 5.385247 44 H 4.132655 2.332620 6.142754 3.360189 2.075688 45 H 3.539686 3.866572 6.737619 2.711301 2.044942 46 H 4.209241 4.652907 5.517722 2.613211 5.167146 47 H 3.467998 4.386172 6.609985 3.937021 5.954474 48 H 4.613089 3.476594 4.914490 3.345842 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466256 6.425729 0.000000 9 N 9.121794 11.215930 7.624808 0.000000 10 C 1.319994 1.359450 5.751682 9.905413 0.000000 11 C 2.203585 1.321107 5.646250 11.277078 2.087858 12 C 2.437073 3.601743 3.345019 9.963086 3.473959 13 C 3.301816 4.374560 2.956508 9.969776 4.273066 14 C 4.629196 5.867721 2.474665 10.037620 5.725430 15 C 5.747570 6.877151 3.182682 10.375816 6.759731 16 C 4.751667 6.433598 1.302751 8.885384 6.010556 17 C 6.074907 8.066747 2.305095 7.760356 7.393111 18 C 5.271896 7.377767 1.379617 6.862358 6.578140 19 C 8.198740 10.349476 6.482547 1.159763 9.067734 20 C 5.635702 7.863660 2.463309 5.387725 6.864526 21 C 6.519799 8.772147 3.726308 4.831175 7.710741 22 C 7.227534 9.482797 4.871053 3.508569 8.311783 23 C 7.152966 9.365986 5.079816 2.595338 8.141787 24 C 6.354153 8.517630 4.247550 3.509688 7.340404 25 C 5.544528 7.727425 2.868413 4.832473 6.661370 26 C 3.999073 4.278351 4.421813 11.311932 4.595113 27 C 4.340777 4.331338 5.189449 11.487455 4.670990 28 C 5.404074 4.863774 6.540562 12.802486 5.484738 29 C 6.097781 5.325601 7.210179 13.886393 6.163869 30 C 5.860449 5.278699 6.682692 13.750765 6.106335 31 C 4.879517 4.774128 5.351737 12.528662 5.370918 32 H 2.099123 2.151192 6.384272 9.621795 1.080776 33 H 3.231718 2.148384 6.121971 12.214825 3.147493 34 H 3.256524 5.001548 1.932111 8.131667 4.376001 35 H 5.106168 6.103948 3.316630 10.931514 6.142492 36 H 6.946020 8.964592 3.347760 7.718101 8.253403 37 H 6.884462 9.092596 4.065609 5.634828 8.101352 38 H 8.045722 10.285251 5.828036 3.490535 9.100062 39 H 6.616458 8.665061 4.887768 3.492548 7.479780 40 H 5.157622 7.224502 2.525040 5.646186 6.244721 41 H 4.131879 4.405547 4.940065 10.687206 4.474570 42 H 7.034224 6.032951 8.284959 14.889171 6.972341 43 H 6.659185 5.958249 7.441027 14.659755 6.880475 44 H 3.261385 3.970539 4.038121 10.876861 4.124676 45 H 2.518834 4.195174 2.735917 9.114857 3.753244 46 H 5.642673 6.904471 3.002829 9.652554 6.638726 47 H 6.654654 7.874602 3.486501 10.575567 7.730414 48 H 6.076198 6.861420 4.185290 11.332546 6.939926 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344107 1.553578 0.000000 14 C 4.760927 2.549611 1.563917 0.000000 15 C 5.838073 3.921392 2.560043 1.535504 0.000000 16 C 5.441904 2.967726 2.521314 1.506432 2.487558 17 C 7.219217 4.774222 4.810586 3.917154 4.684431 18 C 6.664587 4.354535 4.256958 3.669099 4.360142 19 C 10.322983 8.892299 8.891035 8.910299 9.277754 20 C 7.366802 5.318008 5.262199 4.931710 5.495559 21 C 8.335766 6.337906 6.492813 6.137826 6.787537 22 C 9.205724 7.409719 7.555116 7.334375 7.902900 23 C 9.208242 7.603546 7.589334 7.528768 7.943058 24 C 8.340315 6.779538 6.571186 6.589646 6.879575 25 C 7.376758 5.594059 5.323361 5.230162 5.568497 26 C 3.218068 2.512285 1.526221 2.538055 3.003928 27 C 3.600911 3.567140 2.532941 3.629299 3.682727 28 C 4.234223 4.701974 3.806365 4.779178 4.685953 29 C 4.540716 5.063702 4.350780 5.133813 5.127419 30 C 4.237578 4.383093 3.849032 4.427691 4.660349 31 C 3.580694 3.107860 2.563036 3.125057 3.626159 32 H 3.131379 4.460435 5.201280 6.634612 7.614148 33 H 1.080493 2.855929 3.535323 4.813853 5.836621 34 H 4.362640 2.651991 1.924582 2.492031 3.080512 35 H 4.876600 2.751085 2.166609 1.092192 2.154734 36 H 8.143553 5.732311 5.869620 4.953860 5.684359 37 H 8.574733 6.486786 6.781583 6.303527 7.067471 38 H 10.033818 8.262155 8.511580 8.263927 8.883489 39 H 8.593051 7.242934 6.916094 7.065056 7.216757 40 H 6.843447 5.128123 4.620072 4.608424 4.789642 41 H 3.903497 3.806558 2.724848 3.871203 3.833406 42 H 5.364300 6.108231 5.433624 6.185572 6.095493 43 H 4.894805 5.066188 4.698287 5.102179 5.373514 44 H 2.736716 1.090445 2.190124 2.809638 4.228247 45 H 3.309681 1.090355 2.180558 2.760710 4.197415 46 H 6.018462 4.219269 2.780640 2.169150 1.091988 47 H 6.795571 4.715996 3.511008 2.171886 1.092395 48 H 5.800399 4.242638 2.824529 2.173881 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735258 6.613941 5.702599 0.000000 20 C 3.596536 2.537558 1.474720 4.227963 0.000000 21 C 4.717022 3.034927 2.503582 3.719740 1.400148 22 C 5.972977 4.411734 3.775515 2.453605 2.420846 23 C 6.316622 5.202926 4.267032 1.435575 2.792388 24 C 5.538285 4.939198 3.764732 2.454093 2.420863 25 C 4.155607 3.756531 2.486784 3.720524 1.399736 26 C 3.866617 6.243178 5.749482 10.262240 6.751161 27 C 4.882606 7.241881 6.556931 10.503482 7.366940 28 C 6.138329 8.535602 7.910956 11.839767 8.748543 29 C 6.585648 8.991121 8.552284 12.884168 9.541130 30 C 5.873826 8.213049 7.955470 12.697133 9.080786 31 C 4.527283 6.847153 6.598105 11.453720 7.747830 32 H 6.805505 8.009965 7.106773 8.879346 7.183986 33 H 5.698574 7.610985 7.192384 11.229739 8.046699 34 H 2.457980 4.200509 3.180656 7.074626 3.776401 35 H 2.119985 4.266780 4.328941 9.790771 5.699075 36 H 3.489962 1.079757 2.208547 6.611142 2.939760 37 H 4.822921 2.753656 2.729098 4.584930 2.160949 38 H 6.859836 5.077515 4.648856 2.674876 3.403761 39 H 6.179782 5.875619 4.633397 2.675719 3.403882 40 H 3.777965 4.022722 2.686195 4.594122 2.150691 41 H 4.904756 7.145192 6.286109 9.746318 6.909135 42 H 7.650925 10.058975 9.630198 13.903056 10.613128 43 H 6.517110 8.771363 8.654342 13.588143 9.854690 44 H 3.358122 5.097115 4.952395 9.789564 6.060398 45 H 2.577496 3.928727 3.507319 8.031037 4.422317 46 H 2.771914 4.807056 4.203505 8.591566 5.103915 47 H 2.697658 4.501461 4.416765 9.467843 5.611444 48 H 3.440307 5.716726 5.412956 10.250701 6.539069 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788821 2.426247 1.399036 0.000000 25 C 2.414114 2.788948 2.407746 1.386148 0.000000 26 C 8.007194 9.044280 9.000861 7.907672 6.705004 27 C 8.681524 9.584458 9.342064 8.136459 7.060613 28 C 10.064732 10.967877 10.702890 9.477248 8.425687 29 C 10.819722 11.822540 11.684530 10.514448 9.381435 30 C 10.294128 11.397375 11.421877 10.345895 9.123422 31 C 8.937382 10.064960 10.149436 9.123947 7.869178 32 H 7.940612 8.373243 8.098083 7.350354 6.863111 33 H 9.044893 10.002104 10.062662 9.176348 8.129655 34 H 5.095219 5.981321 5.821096 4.711779 3.530206 35 H 6.793314 8.061528 8.386158 7.534949 6.162570 36 H 2.942466 4.261715 5.272144 5.280901 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401674 38 H 2.147063 1.083879 2.157191 3.407921 3.872799 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395352 3.872501 3.390965 2.142655 1.083569 41 H 8.242454 9.030477 8.656120 7.397777 6.423735 42 H 11.897788 12.889496 12.723558 11.533875 10.422735 43 H 11.020916 12.176327 12.284277 11.254725 9.999544 44 H 6.997772 8.150176 8.470745 7.718417 6.494133 45 H 5.340771 6.428821 6.725058 6.024358 4.851012 46 H 6.462661 7.449681 7.320093 6.160186 4.928770 47 H 6.816857 7.974132 8.116890 7.144124 5.827940 48 H 7.844612 8.946770 8.938898 7.825417 6.543273 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824974 2.428796 1.385002 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393948 1.384266 32 H 5.566455 5.501252 6.282310 7.051035 7.103066 33 H 3.044327 3.530579 3.905524 3.892621 3.446276 34 H 3.196979 3.608850 4.993295 5.876871 5.635207 35 H 2.757776 4.039496 4.998068 5.054812 4.098664 36 H 7.296756 8.317019 9.605667 10.030732 9.208133 37 H 8.305081 9.120036 10.488735 11.129241 10.479341 38 H 10.015568 10.600517 11.984767 12.809245 12.338359 39 H 8.135275 8.179759 9.467693 10.597791 10.570785 40 H 5.900507 6.141376 7.484825 8.489590 8.322627 41 H 2.145856 1.081633 2.146142 3.402919 3.867540 42 H 3.907948 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750505 3.990025 4.925170 4.984078 4.055943 45 H 3.461273 4.469457 5.690249 6.121062 5.430028 46 H 3.332317 3.678551 4.771523 5.477280 5.249515 47 H 4.010719 4.743411 5.667722 5.991361 5.427273 48 H 2.669058 3.205885 3.957438 4.272394 3.877627 31 32 33 34 35 31 C 0.000000 32 H 6.408708 0.000000 33 H 2.985965 4.162236 0.000000 34 H 4.435166 5.011719 4.928148 0.000000 35 H 2.823034 7.125882 4.723291 3.494272 0.000000 36 H 7.844652 8.822963 8.540725 5.240510 5.211910 37 H 9.100587 8.398242 9.218017 5.625595 6.805888 38 H 10.991386 9.119119 10.834678 7.002000 8.928469 39 H 9.425125 7.398901 9.454963 4.997821 8.072674 40 H 7.126272 6.511609 7.555798 2.755355 5.623756 41 H 3.366938 5.159918 4.110120 3.168628 4.522104 42 H 3.386794 7.810781 4.654708 6.930185 6.062232 43 H 2.135497 7.896191 3.966756 6.556833 4.571284 44 H 2.819281 5.160294 2.701187 3.632116 2.565263 45 H 4.112930 4.601903 3.798866 2.537866 3.069234 46 H 4.259578 7.385495 6.174111 2.651947 3.061317 47 H 4.434021 8.583967 6.759036 3.894325 2.513403 48 H 3.078311 7.834887 5.639168 3.746446 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726991 2.457852 0.000000 39 H 6.291337 4.956958 4.302715 0.000000 40 H 4.746937 4.297681 4.956360 2.472531 0.000000 41 H 8.220927 8.792515 10.068844 7.338554 5.459776 42 H 11.094687 12.212324 13.880681 11.576528 9.511224 43 H 9.717311 11.122342 13.085489 11.532088 9.240373 44 H 5.987369 7.000833 8.946556 8.243070 6.076004 45 H 4.834407 5.445763 7.240991 6.599210 4.560189 46 H 5.817978 6.900202 8.476804 6.381420 4.041162 47 H 5.393470 7.007551 8.908235 7.555120 5.156928 48 H 6.714549 8.126170 9.937411 8.086665 5.700744 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472652 5.980938 4.535898 0.000000 45 H 4.538776 7.176187 6.086160 1.772236 0.000000 46 H 3.518008 6.437397 6.084103 4.762114 4.409463 47 H 4.912116 6.911097 6.007950 4.909493 4.851863 48 H 3.563593 5.173859 4.576134 4.425153 4.755283 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5159501373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4734955571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000188 0.000040 -0.000022 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3124 1487. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000127 0.000001839 0.000000876 2 9 0.000000501 0.000002029 0.000001081 3 9 -0.000001983 0.000000016 -0.000000378 4 8 -0.000001225 -0.000000801 0.000001051 5 7 0.000001490 -0.000001057 0.000001067 6 7 0.000001574 -0.000001191 -0.000000813 7 7 0.000001938 -0.000001378 0.000000035 8 7 -0.000001448 0.000000381 -0.000000213 9 7 -0.000001420 -0.000002478 -0.000002994 10 6 0.000001072 -0.000001643 -0.000000383 11 6 0.000002004 -0.000000279 0.000000799 12 6 0.000001126 0.000000311 0.000000380 13 6 0.000000400 0.000001011 -0.000000260 14 6 0.000000377 0.000001076 0.000001604 15 6 -0.000001748 0.000001954 0.000000550 16 6 0.000000102 0.000000352 0.000000866 17 6 -0.000000323 0.000000672 0.000000945 18 6 -0.000000033 0.000000584 -0.000000231 19 6 0.000001547 -0.000003193 -0.000000041 20 6 0.000000121 -0.000000523 0.000000151 21 6 0.000000777 -0.000000738 0.000000120 22 6 -0.000000032 -0.000000991 -0.000001756 23 6 -0.000000405 -0.000001686 -0.000001522 24 6 -0.000001535 -0.000001163 -0.000001135 25 6 0.000000010 -0.000001570 -0.000000856 26 6 -0.000000003 0.000000695 0.000000189 27 6 -0.000000207 -0.000000280 -0.000000294 28 6 -0.000000564 -0.000000176 0.000000037 29 6 -0.000000362 0.000001332 -0.000000357 30 6 0.000000040 0.000001263 0.000001182 31 6 -0.000000533 0.000001243 0.000000503 32 1 0.000002100 -0.000001995 -0.000000930 33 1 0.000001570 0.000000265 -0.000000008 34 1 0.000000520 0.000000351 -0.000001034 35 1 -0.000000758 0.000001549 0.000001060 36 1 0.000000615 0.000001123 0.000000952 37 1 0.000000539 0.000000131 0.000000322 38 1 0.000000676 -0.000001315 -0.000000230 39 1 -0.000000669 -0.000002227 -0.000001705 40 1 -0.000000770 -0.000000760 -0.000000950 41 1 -0.000001161 -0.000000037 -0.000000579 42 1 -0.000000896 0.000000964 0.000000511 43 1 -0.000000189 0.000001994 0.000001060 44 1 0.000000771 0.000000615 0.000000549 45 1 0.000001565 0.000000334 0.000000484 46 1 -0.000001843 0.000000947 -0.000000049 47 1 -0.000001883 0.000001408 0.000000389 48 1 -0.000001572 0.000001044 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001759 RMS 0.000000282 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.13D-10 DEPred=-8.23D-10 R= 5.02D-01 Trust test= 5.02D-01 RLast= 4.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00294 0.00409 0.00479 0.00658 Eigenvalues --- 0.00818 0.00958 0.01236 0.01569 0.01667 Eigenvalues --- 0.01827 0.01954 0.02045 0.02087 0.02111 Eigenvalues --- 0.02148 0.02157 0.02171 0.02201 0.02208 Eigenvalues --- 0.02221 0.02228 0.02238 0.02248 0.02262 Eigenvalues --- 0.02275 0.02295 0.02322 0.02416 0.02492 Eigenvalues --- 0.02545 0.03273 0.03964 0.04346 0.04665 Eigenvalues --- 0.05121 0.05156 0.05386 0.05500 0.05620 Eigenvalues --- 0.05772 0.06081 0.06613 0.06965 0.07199 Eigenvalues --- 0.08130 0.08375 0.08901 0.09554 0.11979 Eigenvalues --- 0.12919 0.15389 0.15598 0.15760 0.15819 Eigenvalues --- 0.15961 0.15991 0.16004 0.16007 0.16017 Eigenvalues --- 0.16030 0.16082 0.16257 0.17468 0.18675 Eigenvalues --- 0.19248 0.20261 0.21326 0.21925 0.22078 Eigenvalues --- 0.22695 0.22921 0.23332 0.23542 0.23922 Eigenvalues --- 0.24154 0.24449 0.24760 0.24975 0.25025 Eigenvalues --- 0.25045 0.25745 0.26414 0.26808 0.27489 Eigenvalues --- 0.29482 0.29757 0.30419 0.30990 0.31348 Eigenvalues --- 0.33054 0.33936 0.34100 0.34503 0.34518 Eigenvalues --- 0.34598 0.34823 0.34951 0.35242 0.35415 Eigenvalues --- 0.35504 0.35515 0.35560 0.35593 0.35687 Eigenvalues --- 0.35747 0.35964 0.36292 0.36475 0.37445 Eigenvalues --- 0.38482 0.40385 0.40816 0.42249 0.42747 Eigenvalues --- 0.43051 0.43863 0.45804 0.45988 0.46553 Eigenvalues --- 0.47194 0.47387 0.47730 0.47753 0.48162 Eigenvalues --- 0.49027 0.49264 0.50968 0.52668 0.53284 Eigenvalues --- 0.53556 0.53796 0.55833 0.60088 0.60733 Eigenvalues --- 0.67475 0.68598 1.27414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.55584 0.14707 0.12773 0.15936 0.01000 Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00001 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92864 0.00000 0.00000 0.00000 0.00001 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 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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=-5.970196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992641 7.926529 6.675240 2 9 0 -2.011086 10.810917 2.836063 3 9 0 2.407490 9.475470 -0.003932 4 8 0 1.073052 8.394026 4.466422 5 7 0 1.118125 11.166420 5.086361 6 7 0 2.147290 10.903164 5.923111 7 7 0 2.707413 12.541311 4.468131 8 7 0 -0.510646 7.358256 6.485544 9 7 0 3.788870 4.284110 11.981131 10 6 0 3.071329 11.752163 5.513556 11 6 0 1.472494 12.138294 4.227562 12 6 0 -0.105274 10.395405 5.143721 13 6 0 -0.064984 9.168795 4.191143 14 6 0 -1.364833 8.317872 4.370488 15 6 0 -1.371796 7.102351 3.432281 16 6 0 -1.498399 7.858197 5.798842 17 6 0 -2.208900 7.235795 8.039379 18 6 0 -0.890383 7.007813 7.764736 19 6 0 2.997777 4.746624 11.270285 20 6 0 0.110310 6.430654 8.681416 21 6 0 -0.108023 6.400593 10.064110 22 6 0 0.833012 5.846151 10.916712 23 6 0 2.017879 5.318577 10.390770 24 6 0 2.251879 5.351264 9.011829 25 6 0 1.301469 5.904521 8.168009 26 6 0 0.059989 9.653247 2.749255 27 6 0 1.185427 9.328296 1.994138 28 6 0 1.309446 9.803714 0.698831 29 6 0 0.347713 10.603855 0.104630 30 6 0 -0.780731 10.934335 0.846651 31 6 0 -0.903035 10.458098 2.140649 32 1 0 4.039979 11.808498 5.989602 33 1 0 0.808511 12.516374 3.463592 34 1 0 0.910458 7.951924 5.318865 35 1 0 -2.220220 8.954516 4.134092 36 1 0 -2.757288 7.022074 8.944624 37 1 0 -1.011295 6.828117 10.485225 38 1 0 0.658487 5.828292 11.986299 39 1 0 3.171005 4.943013 8.607411 40 1 0 1.476647 5.926377 7.098917 41 1 0 1.959988 8.709509 2.426673 42 1 0 0.479575 10.958430 -0.910323 43 1 0 -1.565107 11.557141 0.433572 44 1 0 -0.945438 11.045542 4.897721 45 1 0 -0.212821 10.060191 6.175680 46 1 0 -0.491232 6.482460 3.613333 47 1 0 -2.267192 6.499186 3.598976 48 1 0 -1.363651 7.424548 2.388633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901268 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650515 4.243976 4.788978 0.000000 5 N 5.469903 3.870683 5.516599 2.841219 0.000000 6 N 5.987065 5.179813 6.102119 3.093817 1.352270 7 N 7.658862 5.284141 5.430349 4.457703 2.190518 8 N 2.553276 5.243177 7.423706 2.767268 4.371811 9 N 9.349256 12.644009 13.133932 8.985428 10.101333 10 C 7.263382 5.821155 6.005555 4.045576 2.083409 11 C 6.608141 3.979136 5.086294 3.773083 1.344490 12 C 4.096069 3.021598 5.801603 2.419236 1.447226 13 C 4.035485 2.884461 4.879122 1.403984 2.488307 14 C 2.848648 2.997895 5.891180 2.440960 3.846009 15 C 3.717956 3.810201 5.632252 2.952144 5.045033 16 C 1.733639 4.214198 7.179396 2.945304 4.277636 17 C 1.718208 6.316258 9.540547 4.987857 5.936263 18 C 2.539790 6.325456 8.793037 4.081120 5.338709 19 C 8.192152 11.532583 12.240033 7.956172 9.109764 20 C 3.986313 7.606259 9.485948 4.748461 6.030555 21 C 4.704672 8.678552 10.823499 6.058285 6.999609 22 C 6.078954 9.901247 11.615137 6.939419 7.898073 23 C 6.761057 10.172116 11.201847 6.741586 7.946293 24 C 6.292585 9.280127 9.915505 5.595423 7.107091 25 C 4.975566 7.967144 8.986411 4.466716 6.100635 26 C 5.264358 2.374255 3.622486 2.358092 2.978492 27 C 6.429147 3.622802 2.346781 2.645313 3.597927 28 C 7.599292 4.075310 1.344366 4.029621 4.598260 29 C 7.842128 3.614904 2.351110 4.943146 5.072245 30 C 6.921842 2.342385 3.607843 4.795042 4.651308 31 C 5.598019 1.354938 4.065017 3.684363 3.641982 32 H 8.062104 6.896039 6.635547 4.772981 3.124953 33 H 6.769795 3.354475 4.881348 4.250812 2.133451 34 H 4.132141 4.782632 5.735370 0.973935 3.229577 35 H 2.847951 2.274828 6.229794 3.357116 4.116295 36 H 2.454289 7.226802 10.619357 6.050459 6.861532 37 H 4.432633 8.681703 11.345439 6.559159 7.245898 38 H 6.777956 10.755463 12.654112 7.956344 8.735904 39 H 7.115139 9.725987 9.761217 5.784349 7.439282 40 H 4.914738 7.361721 7.994560 3.630731 5.624675 41 H 6.572055 4.511423 2.587431 2.246499 3.717403 42 H 8.876344 4.501173 2.595683 5.986466 6.034172 43 H 7.360545 2.554938 4.506250 5.764465 5.385244 44 H 4.132658 2.332614 6.142756 3.360187 2.075691 45 H 3.539700 3.866573 6.737621 2.711298 2.044939 46 H 4.209235 4.652918 5.517726 2.613203 5.167139 47 H 3.467995 4.386189 6.609982 3.937018 5.954475 48 H 4.613090 3.476617 4.914484 3.345835 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466243 6.425724 0.000000 9 N 9.121746 11.215885 7.624807 0.000000 10 C 1.319993 1.359449 5.751672 9.905363 0.000000 11 C 2.203585 1.321106 5.646246 11.277040 2.087858 12 C 2.437071 3.601743 3.345010 9.963054 3.473957 13 C 3.301804 4.374560 2.956509 9.969767 4.273058 14 C 4.629188 5.867722 2.474664 10.037618 5.725425 15 C 5.747555 6.877153 3.182685 10.375827 6.759720 16 C 4.751665 6.433600 1.302750 8.885382 6.010555 17 C 6.074913 8.066749 2.305095 7.760354 7.393116 18 C 5.271887 7.377760 1.379617 6.862357 6.578133 19 C 8.198694 10.349433 6.482546 1.159762 9.067686 20 C 5.635679 7.863641 2.463308 5.387724 6.864505 21 C 6.519774 8.772120 3.726306 4.831174 7.710715 22 C 7.227500 9.482761 4.871050 3.508569 8.311747 23 C 7.152924 9.365949 5.079814 2.595338 8.141744 24 C 6.354109 8.517598 4.247549 3.509688 7.340362 25 C 5.544494 7.727403 2.868413 4.832473 6.661340 26 C 3.999060 4.278354 4.421817 11.311928 4.595104 27 C 4.340763 4.331345 5.189456 11.487461 4.670981 28 C 5.404061 4.863782 6.540570 12.802494 5.484730 29 C 6.097770 5.325605 7.210185 13.886397 6.163861 30 C 5.860438 5.278698 6.682695 13.750760 6.106326 31 C 4.879507 4.774127 5.351739 12.528654 5.370910 32 H 2.099124 2.151190 6.384262 9.621740 1.080776 33 H 3.231719 2.148383 6.121973 12.214793 3.147493 34 H 3.256483 5.001526 1.932128 8.131660 4.375966 35 H 5.106169 6.103954 3.316627 10.931508 6.142494 36 H 6.946027 8.964593 3.347759 7.718096 8.253408 37 H 6.884442 9.092568 4.065605 5.634828 8.101329 38 H 8.045689 10.285212 5.828033 3.490534 9.100025 39 H 6.616408 8.665027 4.887768 3.492548 7.479733 40 H 5.157585 7.224484 2.525042 5.646187 6.244691 41 H 4.131862 4.405554 4.940076 10.687218 4.474558 42 H 7.034213 6.032955 8.284965 14.889176 6.972333 43 H 6.659176 5.958246 7.441028 14.659746 6.880466 44 H 3.261390 3.970541 4.038107 10.876826 4.124680 45 H 2.518833 4.195170 2.735904 9.114818 3.753241 46 H 5.642650 6.904469 3.002830 9.652567 6.638709 47 H 6.654644 7.874605 3.486507 10.575584 7.730407 48 H 6.076184 6.861424 4.185295 11.332556 6.939916 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344113 1.553577 0.000000 14 C 4.760932 2.549611 1.563918 0.000000 15 C 5.838080 3.921391 2.560043 1.535504 0.000000 16 C 5.441908 2.967727 2.521318 1.506432 2.487558 17 C 7.219218 4.774223 4.810591 3.917154 4.684432 18 C 6.664580 4.354526 4.256959 3.669098 4.360145 19 C 10.322947 8.892269 8.891027 8.910297 9.277766 20 C 7.366785 5.317990 5.262196 4.931708 5.495566 21 C 8.335739 6.337882 6.492807 6.137822 6.787543 22 C 9.205691 7.409691 7.555108 7.334370 7.902907 23 C 9.208209 7.603517 7.589326 7.528765 7.943067 24 C 8.340289 6.779512 6.571181 6.589645 6.879585 25 C 7.376741 5.594040 5.323358 5.230162 5.568506 26 C 3.218078 2.512285 1.526221 2.538058 3.003931 27 C 3.600928 3.567142 2.532943 3.629301 3.682727 28 C 4.234240 4.701976 3.806366 4.779180 4.685955 29 C 4.540727 5.063703 4.350782 5.133817 5.127427 30 C 4.237582 4.383093 3.849033 4.427695 4.660359 31 C 3.580699 3.107860 2.563036 3.125061 3.626167 32 H 3.131378 4.460434 5.201270 6.634605 7.614133 33 H 1.080494 2.855932 3.535337 4.813865 5.836640 34 H 4.362627 2.651977 1.924583 2.492045 3.080530 35 H 4.876609 2.751091 2.166613 1.092193 2.154734 36 H 8.143552 5.732312 5.869625 4.953862 5.684361 37 H 8.574703 6.486762 6.781575 6.303521 7.067474 38 H 10.033780 8.262126 8.511571 8.263922 8.883496 39 H 8.593026 7.242909 6.916089 7.065057 7.216769 40 H 6.843435 5.128106 4.620071 4.608425 4.789652 41 H 3.903513 3.806560 2.724850 3.871205 3.833404 42 H 5.364311 6.108232 5.433626 6.185576 6.095501 43 H 4.894806 5.066187 4.698287 5.102184 5.373526 44 H 2.736716 1.090445 2.190122 2.809635 4.228245 45 H 3.309677 1.090355 2.180558 2.760711 4.197413 46 H 6.018468 4.219263 2.780637 2.169147 1.091988 47 H 6.795580 4.715999 3.511010 2.171889 1.092396 48 H 5.800412 4.242642 2.824530 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034927 2.503582 3.719740 1.400148 22 C 5.972973 4.411733 3.775513 2.453606 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792386 24 C 5.538284 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866621 6.243183 5.749485 10.262237 6.751161 27 C 4.882611 7.241889 6.556938 10.503488 7.366947 28 C 6.138334 8.535608 7.910962 11.839775 8.748550 29 C 6.585653 8.991126 8.552288 12.884171 9.541134 30 C 5.873829 8.213051 7.955470 12.697128 9.080785 31 C 4.527286 6.847155 6.598105 11.453713 7.747826 32 H 6.805505 8.009973 7.106767 8.879294 7.183966 33 H 5.698582 7.610986 7.192380 11.229709 8.046686 34 H 2.457999 4.200527 3.180670 7.074620 3.776407 35 H 2.119984 4.266778 4.328937 9.790766 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822917 2.753657 2.729097 4.584930 2.160949 38 H 6.859832 5.077514 4.648856 2.674876 3.403761 39 H 6.179782 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022723 2.686196 4.594123 2.150692 41 H 4.904762 7.145202 6.286119 9.746330 6.909146 42 H 7.650929 10.058979 9.630203 13.903061 10.613132 43 H 6.517113 8.771362 8.654340 13.588135 9.854686 44 H 3.358118 5.097109 4.952380 9.789530 6.060375 45 H 2.577498 3.928729 3.507307 8.030999 4.422292 46 H 2.771910 4.807055 4.203506 8.591579 5.103920 47 H 2.697659 4.501463 4.416771 9.467859 5.611454 48 H 3.440310 5.716730 5.412960 10.250711 6.539075 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386148 0.000000 26 C 8.007190 9.044275 9.000858 7.907672 6.705006 27 C 8.681527 9.584460 9.342069 8.136467 7.060622 28 C 10.064735 10.967880 10.702897 9.477258 8.425698 29 C 10.819721 11.822538 11.684532 10.514455 9.381443 30 C 10.294120 11.397365 11.421872 10.345895 9.123425 31 C 8.937372 10.064949 10.149429 9.123944 7.869178 32 H 7.940590 8.373209 8.098039 7.350308 6.863078 33 H 9.044868 10.002073 10.062636 9.176330 8.129646 34 H 5.095221 5.981318 5.821092 4.711775 3.530208 35 H 6.793306 8.061519 8.386152 7.534946 6.162568 36 H 2.942463 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030485 8.656131 7.397790 6.423748 42 H 11.897787 12.889495 12.723561 11.533884 10.422745 43 H 11.020905 12.176314 12.284269 11.254723 9.999544 44 H 6.997742 8.150142 8.470712 7.718389 6.494111 45 H 5.340742 6.428786 6.725021 6.024324 4.850984 46 H 6.462667 7.449688 7.320103 6.160197 4.928779 47 H 6.816868 7.974145 8.116904 7.144138 5.827952 48 H 7.844617 8.946776 8.938906 7.825425 6.543281 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566442 5.501236 6.282294 7.051021 7.103053 33 H 3.044349 3.530609 3.905555 3.892646 3.446291 34 H 3.196982 3.608853 4.993299 5.876876 5.635211 35 H 2.757780 4.039498 4.998069 5.054816 4.098668 36 H 7.296761 8.317026 9.605673 10.030737 9.208134 37 H 8.305073 9.120036 10.488733 11.129235 10.479328 38 H 10.015561 10.600518 11.984768 12.809241 12.338346 39 H 8.135276 8.179769 9.467706 10.597802 10.570789 40 H 5.900512 6.141387 7.484838 8.489602 8.322634 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750504 3.990027 4.925171 4.984080 4.055942 45 H 3.461274 4.469459 5.690250 6.121064 5.430028 46 H 3.332321 3.678554 4.771529 5.477292 5.249527 47 H 4.010722 4.743411 5.667723 5.991368 5.427284 48 H 2.669063 3.205882 3.957437 4.272404 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408698 0.000000 33 H 2.985979 4.162234 0.000000 34 H 4.435169 5.011681 4.928147 0.000000 35 H 2.823039 7.125883 4.723305 3.494284 0.000000 36 H 7.844654 8.822972 8.540724 5.240526 5.211909 37 H 9.100573 8.398225 9.217987 5.625598 6.805877 38 H 10.991373 9.119086 10.834642 7.001998 8.928459 39 H 9.425125 7.398846 9.454948 4.997815 8.072673 40 H 7.126275 6.511574 7.555796 2.755358 5.623756 41 H 3.366938 5.159899 4.110148 3.168631 4.522106 42 H 3.386794 7.810766 4.654732 6.930189 6.062235 43 H 2.135497 7.896179 3.966764 6.556836 4.571288 44 H 2.819279 5.160299 2.701187 3.632105 2.565265 45 H 4.112931 4.601903 3.798865 2.537849 3.069242 46 H 4.259586 7.385472 6.174129 2.651962 3.061315 47 H 4.434030 8.583955 6.759055 3.894346 2.513405 48 H 3.078326 7.834871 5.639195 3.746460 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291333 4.956959 4.302715 0.000000 40 H 4.746935 4.297682 4.956361 2.472531 0.000000 41 H 8.220937 8.792520 10.068851 7.338568 5.459790 42 H 11.094691 12.212318 13.880677 11.576541 9.511237 43 H 9.717311 11.122325 13.085472 11.532090 9.240378 44 H 5.987364 7.000801 8.946520 8.243044 6.075986 45 H 4.834410 5.445736 7.240956 6.599175 4.560163 46 H 5.817977 6.900206 8.476812 6.381433 4.041172 47 H 5.393474 7.007561 8.908248 7.555137 5.156940 48 H 6.714553 8.126173 9.937417 8.086675 5.700753 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472653 5.980939 4.535896 0.000000 45 H 4.538776 7.176189 6.086160 1.772237 0.000000 46 H 3.518009 6.437409 6.084117 4.762108 4.409455 47 H 4.912115 6.911104 6.007962 4.909494 4.851866 48 H 3.563586 5.173869 4.576153 4.425158 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729814 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5162925197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4738379544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000017 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2708 2643. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 0.000001710 0.000001051 2 9 0.000000356 0.000001764 0.000001175 3 9 -0.000001344 -0.000000220 -0.000000522 4 8 -0.000000475 -0.000000186 -0.000000298 5 7 0.000001332 -0.000000374 0.000000066 6 7 0.000001338 -0.000000946 -0.000000011 7 7 0.000001870 -0.000001295 -0.000000226 8 7 -0.000000327 0.000000226 -0.000000008 9 7 -0.000000132 -0.000003114 -0.000001906 10 6 0.000001915 -0.000001428 -0.000000383 11 6 0.000001759 -0.000000510 0.000000205 12 6 0.000000978 0.000000274 0.000000483 13 6 -0.000000062 0.000000452 0.000000271 14 6 -0.000000516 0.000001047 0.000000594 15 6 -0.000001444 0.000001295 0.000000348 16 6 -0.000000227 0.000001023 0.000000507 17 6 0.000000142 0.000001055 0.000000671 18 6 -0.000000035 0.000000317 0.000000141 19 6 -0.000000362 -0.000002335 -0.000001719 20 6 -0.000000038 -0.000000414 -0.000000312 21 6 0.000000436 -0.000000576 -0.000000153 22 6 0.000000457 -0.000001269 -0.000000710 23 6 -0.000000050 -0.000001852 -0.000001085 24 6 -0.000000590 -0.000001698 -0.000001027 25 6 -0.000000508 -0.000000982 -0.000000709 26 6 -0.000000312 0.000000657 0.000000299 27 6 -0.000000769 0.000000155 -0.000000079 28 6 -0.000000846 0.000000261 -0.000000163 29 6 -0.000000681 0.000000905 0.000000377 30 6 -0.000000276 0.000001370 0.000000821 31 6 0.000000068 0.000001214 0.000000762 32 1 0.000002003 -0.000002144 -0.000000672 33 1 0.000001616 -0.000000033 0.000000500 34 1 -0.000000373 -0.000000314 -0.000000296 35 1 -0.000000184 0.000001663 0.000000943 36 1 0.000000303 0.000001157 0.000000809 37 1 0.000000726 -0.000000100 0.000000179 38 1 0.000000681 -0.000001321 -0.000000608 39 1 -0.000000985 -0.000002123 -0.000001580 40 1 -0.000000895 -0.000000906 -0.000000860 41 1 -0.000000907 -0.000000377 -0.000000521 42 1 -0.000000808 0.000000989 0.000000342 43 1 -0.000000019 0.000001894 0.000001142 44 1 0.000001206 0.000000855 0.000000852 45 1 0.000001123 0.000000185 0.000000448 46 1 -0.000001826 0.000000796 -0.000000073 47 1 -0.000001788 0.000001772 0.000000549 48 1 -0.000001673 0.000001482 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000469 RMS 0.000000109 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.08D-10 DEPred=-5.97D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00222 0.00274 0.00458 0.00563 Eigenvalues --- 0.00616 0.00911 0.01097 0.01158 0.01453 Eigenvalues --- 0.01773 0.01816 0.01830 0.02004 0.02070 Eigenvalues --- 0.02110 0.02138 0.02153 0.02172 0.02186 Eigenvalues --- 0.02211 0.02216 0.02237 0.02248 0.02253 Eigenvalues --- 0.02264 0.02271 0.02290 0.02394 0.02436 Eigenvalues --- 0.02512 0.02847 0.03076 0.04060 0.04136 Eigenvalues --- 0.04514 0.04688 0.05145 0.05208 0.05454 Eigenvalues --- 0.05605 0.05762 0.06153 0.06761 0.07357 Eigenvalues --- 0.07630 0.08439 0.08625 0.09278 0.11124 Eigenvalues --- 0.11663 0.14492 0.15509 0.15622 0.15744 Eigenvalues --- 0.15853 0.15971 0.15988 0.16003 0.16007 Eigenvalues --- 0.16014 0.16030 0.16529 0.17201 0.17801 Eigenvalues --- 0.18625 0.19468 0.21202 0.21544 0.21966 Eigenvalues --- 0.22188 0.22636 0.22943 0.23197 0.23764 Eigenvalues --- 0.24034 0.24252 0.24537 0.24844 0.24950 Eigenvalues --- 0.24961 0.25187 0.25700 0.26198 0.27198 Eigenvalues --- 0.27547 0.29117 0.29838 0.30245 0.30487 Eigenvalues --- 0.32453 0.33350 0.33797 0.34171 0.34443 Eigenvalues --- 0.34557 0.34696 0.34922 0.35063 0.35112 Eigenvalues --- 0.35445 0.35499 0.35521 0.35574 0.35616 Eigenvalues --- 0.35667 0.35725 0.35927 0.36267 0.36685 Eigenvalues --- 0.38445 0.39830 0.40361 0.41589 0.42480 Eigenvalues --- 0.42722 0.43970 0.45397 0.45718 0.46131 Eigenvalues --- 0.47019 0.47178 0.47475 0.47761 0.48108 Eigenvalues --- 0.48261 0.48856 0.50729 0.51648 0.52783 Eigenvalues --- 0.53072 0.53938 0.55282 0.59292 0.64398 Eigenvalues --- 0.65914 0.80676 1.28609 Eigenvalue 1 is 9.90D-12 Eigenvector: D63 D65 D67 D64 D66 1 -0.29101 -0.28997 -0.27212 -0.23830 -0.23726 D68 D34 D33 D35 D31 1 -0.21941 0.20316 0.19819 0.19351 0.19093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.10841195D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05678 0.47550 0.14256 0.14649 0.17867 Iteration 1 RMS(Cart)= 0.00007094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00001 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.510306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992672 7.926421 6.675204 2 9 0 -2.011088 10.810949 2.836082 3 9 0 2.407438 9.475452 -0.003966 4 8 0 1.073035 8.394030 4.466407 5 7 0 1.118155 11.166386 5.086377 6 7 0 2.147269 10.903115 5.923182 7 7 0 2.707531 12.541189 4.468172 8 7 0 -0.510642 7.358288 6.485550 9 7 0 3.788903 4.284217 11.981161 10 6 0 3.071366 11.752054 5.513635 11 6 0 1.472604 12.138212 4.227559 12 6 0 -0.105276 10.395417 5.143710 13 6 0 -0.064998 9.168807 4.191134 14 6 0 -1.364849 8.317891 4.370488 15 6 0 -1.371832 7.102383 3.432265 16 6 0 -1.498406 7.858191 5.798836 17 6 0 -2.208926 7.235688 8.039340 18 6 0 -0.890389 7.007790 7.764723 19 6 0 2.997808 4.746714 11.270307 20 6 0 0.110314 6.430662 8.681413 21 6 0 -0.108047 6.400563 10.064101 22 6 0 0.832996 5.846145 10.916711 23 6 0 2.017901 5.318643 10.390782 24 6 0 2.251930 5.351375 9.011848 25 6 0 1.301508 5.904599 8.168019 26 6 0 0.059969 9.653256 2.749249 27 6 0 1.185395 9.328292 1.994119 28 6 0 1.309405 9.803709 0.698811 29 6 0 0.347676 10.603865 0.104621 30 6 0 -0.780754 10.934359 0.846657 31 6 0 -0.903049 10.458121 2.140656 32 1 0 4.039998 11.808365 5.989722 33 1 0 0.808673 12.516291 3.463542 34 1 0 0.910454 7.951950 5.318863 35 1 0 -2.220236 8.954543 4.134110 36 1 0 -2.757318 7.021914 8.944570 37 1 0 -1.011349 6.828035 10.485205 38 1 0 0.658449 5.828252 11.986294 39 1 0 3.171087 4.943180 8.607441 40 1 0 1.476709 5.926492 7.098931 41 1 0 1.959953 8.709493 2.426642 42 1 0 0.479529 10.958439 -0.910333 43 1 0 -1.565126 11.557176 0.433587 44 1 0 -0.945409 11.045585 4.897686 45 1 0 -0.212854 10.060212 6.175667 46 1 0 -0.491275 6.482478 3.613303 47 1 0 -2.267234 6.499225 3.598958 48 1 0 -1.363691 7.424591 2.388621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901313 0.000000 3 F 8.727657 5.419667 0.000000 4 O 4.650529 4.243968 4.788981 0.000000 5 N 5.469977 3.870700 5.516621 2.841189 0.000000 6 N 5.987090 5.179827 6.102212 3.093813 1.352268 7 N 7.658942 5.284204 5.430361 4.457635 2.190520 8 N 2.553276 5.243169 7.423704 2.767261 4.371759 9 N 9.349256 12.643993 13.133949 8.985434 10.101247 10 C 7.263420 5.821194 6.005634 4.045532 2.083408 11 C 6.608241 3.979188 5.086256 3.773009 1.344488 12 C 4.096154 3.021577 5.801606 2.419236 1.447226 13 C 4.035518 2.884451 4.879122 1.403985 2.488299 14 C 2.848644 2.997893 5.891175 2.440959 3.846002 15 C 3.717904 3.810189 5.632231 2.952148 5.045022 16 C 1.733640 4.214206 7.179391 2.945302 4.277633 17 C 1.718207 6.316290 9.540551 4.987873 5.936316 18 C 2.539789 6.325463 8.793039 4.081125 5.338699 19 C 8.192152 11.532568 12.240046 7.956175 9.109680 20 C 3.986313 7.606257 9.485954 4.748466 6.030515 21 C 4.704670 8.678555 10.823519 6.058303 6.999598 22 C 6.078952 9.901244 11.615158 6.939435 7.898042 23 C 6.761055 10.172102 11.201856 6.741587 7.946216 24 C 6.292584 9.280105 9.915497 5.595407 7.106977 25 C 4.975565 7.967126 8.986401 4.466699 6.100536 26 C 5.264381 2.374251 3.622487 2.358089 2.978505 27 C 6.429156 3.622800 2.346782 2.645313 3.597941 28 C 7.599299 4.075308 1.344368 4.029621 4.598282 29 C 7.842142 3.614904 2.351111 4.943146 5.072274 30 C 6.921867 2.342385 3.607844 4.795039 4.651335 31 C 5.598049 1.354937 4.065017 3.684358 3.642002 32 H 8.062123 6.896080 6.635663 4.772948 3.124953 33 H 6.769927 3.354542 4.881225 4.250725 2.133452 34 H 4.132155 4.782622 5.735375 0.973935 3.229518 35 H 2.847956 2.274832 6.229798 3.357116 4.116299 36 H 2.454291 7.226843 10.619361 6.050475 6.861602 37 H 4.432629 8.681714 11.345467 6.559186 7.245924 38 H 6.777955 10.755466 12.654143 7.956368 8.735894 39 H 7.115138 9.725956 9.761197 5.784320 7.439134 40 H 4.914736 7.361693 7.994530 3.630686 5.624538 41 H 6.572060 4.511421 2.587429 2.246504 3.717410 42 H 8.876356 4.501173 2.595686 5.986466 6.034205 43 H 7.360574 2.554940 4.506250 5.764462 5.385273 44 H 4.132801 2.332581 6.142726 3.360188 2.075691 45 H 3.539773 3.866533 6.737636 2.711317 2.044935 46 H 4.209180 4.652909 5.517705 2.613214 5.167127 47 H 3.467915 4.386178 6.609958 3.937024 5.954466 48 H 4.613047 3.476603 4.914460 3.345840 5.238175 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466156 6.425645 0.000000 9 N 9.121616 11.215701 7.624810 0.000000 10 C 1.319992 1.359450 5.751572 9.905166 0.000000 11 C 2.203582 1.321109 5.646190 11.276915 2.087858 12 C 2.437066 3.601745 3.344998 9.963038 3.473954 13 C 3.301808 4.374543 2.956505 9.969769 4.273049 14 C 4.629170 5.867714 2.474671 10.037630 5.725405 15 C 5.747548 6.877130 3.182716 10.375879 6.759701 16 C 4.751628 6.433587 1.302750 8.885385 6.010518 17 C 6.074914 8.066792 2.305095 7.760353 7.393120 18 C 5.271831 7.377722 1.379616 6.862359 6.578065 19 C 8.198564 10.349258 6.482549 1.159762 9.067495 20 C 5.635589 7.863554 2.463309 5.387725 6.864391 21 C 6.519711 8.772068 3.726305 4.831176 7.710632 22 C 7.227420 9.482676 4.871050 3.508569 8.311635 23 C 7.152798 9.365793 5.079815 2.595340 8.141568 24 C 6.353947 8.517394 4.247550 3.509691 7.340140 25 C 5.544346 7.727231 2.868414 4.832476 6.661147 26 C 3.999102 4.278369 4.421812 11.311928 4.595138 27 C 4.340830 4.331345 5.189452 11.487469 4.671028 28 C 5.404142 4.863809 6.540565 12.802504 5.484805 29 C 6.097847 5.325667 7.210183 13.886403 6.163949 30 C 5.860495 5.278770 6.682691 13.750757 6.106402 31 C 4.879545 4.774179 5.351733 12.528648 5.370961 32 H 2.099125 2.151189 6.384149 9.621496 1.080776 33 H 3.231719 2.148386 6.121938 12.214690 3.147494 34 H 3.256422 5.001427 1.932125 8.131663 4.375873 35 H 5.106154 6.103975 3.316627 10.931510 6.142492 36 H 6.946040 8.964658 3.347758 7.718087 8.253428 37 H 6.884417 9.092573 4.065602 5.634830 8.101298 38 H 8.045629 10.285155 5.828033 3.490532 9.099940 39 H 6.616214 8.664767 4.887770 3.492551 7.479462 40 H 5.157404 7.224267 2.525042 5.646191 6.244459 41 H 4.131931 4.405521 4.940073 10.687233 4.474588 42 H 7.034298 6.033027 8.284963 14.889184 6.972433 43 H 6.659228 5.958335 7.441025 14.659741 6.880547 44 H 3.261380 3.970552 4.038130 10.876830 4.124679 45 H 2.518812 4.195168 2.735891 9.114819 3.753227 46 H 5.642649 6.904429 3.002868 9.652632 6.638682 47 H 6.654630 7.874589 3.486548 10.575650 7.730385 48 H 6.076191 6.861411 4.185321 11.332607 6.939912 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344086 1.553575 0.000000 14 C 4.760926 2.549610 1.563918 0.000000 15 C 5.838055 3.921388 2.560041 1.535503 0.000000 16 C 5.441911 2.967747 2.521325 1.506433 2.487554 17 C 7.219285 4.774297 4.810620 3.917155 4.684403 18 C 6.664570 4.354553 4.256971 3.669102 4.360151 19 C 10.322829 8.892254 8.891028 8.910308 9.277814 20 C 7.366735 5.317999 5.262203 4.931715 5.495591 21 C 8.335724 6.337911 6.492824 6.137827 6.787558 22 C 9.205648 7.409708 7.555121 7.334377 7.902931 23 C 9.208105 7.603505 7.589326 7.528773 7.943108 24 C 8.340140 6.779475 6.571166 6.589653 6.879638 25 C 7.376613 5.594009 5.323345 5.230170 5.568554 26 C 3.218065 2.512280 1.526218 2.538055 3.003918 27 C 3.600888 3.567143 2.532942 3.629296 3.682710 28 C 4.234217 4.701974 3.806363 4.779174 4.685933 29 C 4.540738 5.063697 4.350779 5.133813 5.127407 30 C 4.237615 4.383080 3.849027 4.427692 4.660342 31 C 3.580725 3.107846 2.563029 3.125059 3.626154 32 H 3.131378 4.460431 5.201267 6.634583 7.614116 33 H 1.080495 2.855937 3.535299 4.813867 5.836608 34 H 4.362538 2.651965 1.924583 2.492054 3.080559 35 H 4.876632 2.751085 2.166613 1.092194 2.154733 36 H 8.143644 5.732398 5.869658 4.953862 5.684325 37 H 8.574738 6.486814 6.781602 6.303522 7.067472 38 H 10.033763 8.262157 8.511592 8.263930 8.883516 39 H 8.592828 7.242850 6.916064 7.065066 7.216835 40 H 6.843264 5.128047 4.620038 4.608432 4.789712 41 H 3.903450 3.806569 2.724854 3.871201 3.833390 42 H 5.364326 6.108226 5.433623 6.185572 6.095480 43 H 4.894857 5.066172 4.698281 5.102182 5.373510 44 H 2.736730 1.090445 2.190122 2.809659 4.228255 45 H 3.309680 1.090354 2.180559 2.760697 4.197409 46 H 6.018426 4.219269 2.780641 2.169147 1.091988 47 H 6.795565 4.715998 3.511009 2.171889 1.092397 48 H 5.800387 4.242633 2.824526 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735259 6.613941 5.702602 0.000000 20 C 3.596536 2.537557 1.474722 4.227964 0.000000 21 C 4.717018 3.034927 2.503582 3.719743 1.400147 22 C 5.972973 4.411732 3.775514 2.453607 2.420844 23 C 6.316620 5.202923 4.267031 1.435578 2.792386 24 C 5.538284 4.939194 3.764731 2.454096 2.420861 25 C 4.155607 3.756528 2.486783 3.720528 1.399736 26 C 3.866623 6.243203 5.749491 10.262236 6.751165 27 C 4.882608 7.241899 6.556941 10.503493 7.366951 28 C 6.138330 8.535616 7.910964 11.839782 8.748554 29 C 6.585653 8.991140 8.552293 12.884175 9.541139 30 C 5.873833 8.213071 7.955476 12.697125 9.080787 31 C 4.527291 6.847179 6.598111 11.453706 7.747828 32 H 6.805456 8.009953 7.106677 8.879057 7.183823 33 H 5.698606 7.611085 7.192396 11.229614 8.046662 34 H 2.458002 4.200542 3.180677 7.074622 3.776412 35 H 2.119986 4.266780 4.328936 9.790767 5.699071 36 H 3.489965 1.079757 2.208543 6.611132 2.939752 37 H 4.822914 2.753657 2.729096 4.584934 2.160948 38 H 6.859833 5.077515 4.648857 2.674876 3.403760 39 H 6.179783 5.875616 4.633398 2.675721 3.403882 40 H 3.777964 4.022718 2.686193 4.594127 2.150691 41 H 4.904758 7.145210 6.286123 9.746342 6.909153 42 H 7.650929 10.058992 9.630207 13.903067 10.613137 43 H 6.517119 8.771386 8.654347 13.588129 9.854688 44 H 3.358178 5.097233 4.952446 9.789538 6.060417 45 H 2.577507 3.928806 3.507339 8.031000 4.422311 46 H 2.771904 4.807020 4.203513 8.591641 5.103952 47 H 2.697656 4.501418 4.416779 9.467923 5.611487 48 H 3.440308 5.716706 5.412966 10.250758 6.539099 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788821 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407746 1.386148 0.000000 26 C 8.007203 9.044286 9.000856 7.907656 6.704992 27 C 8.681543 9.584476 9.342072 8.136454 7.060609 28 C 10.064751 10.967896 10.702901 9.477247 8.425686 29 C 10.819735 11.822551 11.684534 10.514444 9.381433 30 C 10.294130 11.397372 11.421868 10.345880 9.123412 31 C 8.937381 10.064955 10.149422 9.123926 7.869164 32 H 7.940476 8.373061 8.097821 7.350045 6.862853 33 H 9.044882 10.002058 10.062556 9.176204 8.129543 34 H 5.095236 5.981331 5.821092 4.711761 3.530192 35 H 6.793302 8.061516 8.386151 7.534947 6.162569 36 H 2.942458 4.261704 5.272132 5.280889 4.280829 37 H 1.084442 2.133522 3.385784 3.873022 3.401675 38 H 2.147064 1.083879 2.157190 3.407921 3.872800 39 H 3.872796 3.408041 2.156645 1.083982 2.147730 40 H 3.395353 3.872501 3.390966 2.142657 1.083569 41 H 8.242485 9.030507 8.656139 7.397780 6.423736 42 H 11.897801 12.889510 12.723564 11.533874 10.422736 43 H 11.020913 12.176319 12.284262 11.254707 9.999532 44 H 6.997803 8.150188 8.470725 7.718377 6.494109 45 H 5.340780 6.428814 6.725023 6.024303 4.850966 46 H 6.462690 7.449723 7.320157 6.160264 4.928838 47 H 6.816883 7.974173 8.116959 7.144213 5.828020 48 H 7.844632 8.946800 8.938946 7.825476 6.543325 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442928 2.786012 2.380965 1.390395 0.000000 31 C 1.394847 2.378989 2.720685 2.393950 1.384266 32 H 5.566488 5.501306 6.282397 7.051133 7.103144 33 H 3.044297 3.530505 3.905454 3.892588 3.446284 34 H 3.196980 3.608855 4.993300 5.876878 5.635208 35 H 2.757785 4.039501 4.998072 5.054821 4.098674 36 H 7.296785 8.317039 9.605683 10.030756 9.208161 37 H 8.305096 9.120061 10.488757 11.129257 10.479345 38 H 10.015580 10.600543 11.984793 12.809262 12.338361 39 H 8.135250 8.179744 9.467683 10.597780 10.570764 40 H 5.900480 6.141353 7.484807 8.489576 8.322608 41 H 2.145857 1.081632 2.146141 3.402920 3.867539 42 H 3.907950 3.404624 2.147427 1.083162 2.162385 43 H 3.410005 3.868921 3.377561 2.162367 1.083405 44 H 2.750481 3.990003 4.925138 4.984040 4.055899 45 H 3.461270 4.469470 5.690256 6.121059 5.430009 46 H 3.332311 3.678537 4.771508 5.477273 5.249512 47 H 4.010710 4.743393 5.667700 5.991345 5.427265 48 H 2.669047 3.205862 3.957412 4.272379 3.877621 31 32 33 34 35 31 C 0.000000 32 H 6.408758 0.000000 33 H 2.985981 4.162235 0.000000 34 H 4.435165 5.011590 4.928061 0.000000 35 H 2.823045 7.125877 4.723346 3.494289 0.000000 36 H 7.844684 8.822966 8.540851 5.240541 5.211913 37 H 9.100590 8.398164 9.218053 5.625620 6.805869 38 H 10.991385 9.118964 10.834655 7.002016 8.928455 39 H 9.425098 7.398529 9.454772 4.997790 8.072676 40 H 7.126247 6.511315 7.555646 2.755317 5.623759 41 H 3.366938 5.159955 4.110026 3.168637 4.522109 42 H 3.386795 7.810895 4.654678 6.930192 6.062238 43 H 2.135498 7.896274 3.966794 6.556834 4.571294 44 H 2.819241 5.160296 2.701213 3.632106 2.565285 45 H 4.112908 4.601887 3.798878 2.537854 3.069209 46 H 4.259576 7.385450 6.174074 2.652004 3.061315 47 H 4.434017 8.583932 6.759041 3.894379 2.513401 48 H 3.078309 7.834875 5.639152 3.746487 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726983 2.457857 0.000000 39 H 6.291325 4.956960 4.302714 0.000000 40 H 4.746927 4.297681 4.956361 2.472534 0.000000 41 H 8.220946 8.792551 10.068883 7.338545 5.459753 42 H 11.094707 12.212340 13.880699 11.576521 9.511213 43 H 9.717343 11.122340 13.085484 11.532066 9.240356 44 H 5.987505 7.000889 8.946580 8.243008 6.075957 45 H 4.834498 5.445794 7.240996 6.599136 4.560118 46 H 5.817933 6.900211 8.476841 6.381516 4.041248 47 H 5.393417 7.007550 8.908267 7.555231 5.157029 48 H 6.714522 8.126173 9.937437 8.086738 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950530 2.518973 0.000000 44 H 4.472640 5.980897 4.535852 0.000000 45 H 4.538802 7.176184 6.086134 1.772240 0.000000 46 H 3.517994 6.437389 6.084103 4.762123 4.409468 47 H 4.912100 6.911079 6.007944 4.909512 4.851859 48 H 3.563570 5.173842 4.576133 4.425151 4.755275 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729820 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5171333089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4746787526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000037 -0.000024 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2364 1277. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3668 3569. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 -0.000000039 0.000001335 0.000000722 2 9 -0.000000445 0.000002248 0.000001305 3 9 -0.000002198 -0.000000101 0.000000080 4 8 -0.000000466 0.000000623 -0.000000968 5 7 0.000000925 -0.000000089 0.000000054 6 7 0.000002880 -0.000003130 0.000000407 7 7 -0.000000083 -0.000004215 -0.000001219 8 7 -0.000000071 0.000000023 -0.000000909 9 7 0.000000900 -0.000003485 -0.000001132 10 6 0.000002069 0.000001528 0.000000242 11 6 0.000002773 0.000002650 -0.000000689 12 6 0.000001500 0.000001281 0.000000530 13 6 -0.000000040 -0.000001892 0.000001943 14 6 -0.000000512 0.000001552 0.000000523 15 6 -0.000002541 0.000000150 -0.000000081 16 6 -0.000001030 0.000001931 0.000000696 17 6 0.000001048 0.000001859 0.000000617 18 6 0.000000158 -0.000000350 0.000001146 19 6 -0.000002511 -0.000001350 -0.000003295 20 6 -0.000000430 0.000000069 -0.000001393 21 6 0.000000375 -0.000001205 0.000000293 22 6 -0.000000002 -0.000000725 -0.000000368 23 6 0.000001249 -0.000002528 -0.000000727 24 6 -0.000000996 -0.000001870 -0.000001261 25 6 0.000000374 -0.000000642 -0.000000398 26 6 0.000000636 0.000000667 -0.000000288 27 6 -0.000000695 0.000000008 -0.000000518 28 6 -0.000000211 0.000000483 -0.000001281 29 6 -0.000000628 0.000000750 0.000001227 30 6 -0.000000304 0.000001553 0.000000319 31 6 -0.000000406 0.000001484 -0.000000754 32 1 0.000001783 -0.000002578 -0.000000511 33 1 0.000002148 -0.000000262 0.000001603 34 1 -0.000000624 -0.000000632 0.000000184 35 1 0.000000183 0.000001375 0.000001276 36 1 -0.000000299 0.000001098 0.000000957 37 1 0.000000964 -0.000000183 0.000000335 38 1 0.000000673 -0.000001210 -0.000000726 39 1 -0.000001052 -0.000002105 -0.000001581 40 1 -0.000000888 -0.000001263 -0.000000742 41 1 -0.000000893 -0.000000482 -0.000000192 42 1 -0.000000641 0.000000911 0.000000418 43 1 -0.000000034 0.000001874 0.000001346 44 1 0.000001123 0.000000289 0.000001348 45 1 0.000000660 0.000000051 0.000000550 46 1 -0.000001401 0.000000791 0.000000030 47 1 -0.000001336 0.000002100 0.000000496 48 1 -0.000001647 0.000001612 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002327 RMS 0.000000467 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 1.54D-10 DEPred=-3.51D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00123 0.00274 0.00395 0.00687 Eigenvalues --- 0.00727 0.00837 0.00870 0.01279 0.01583 Eigenvalues --- 0.01646 0.01815 0.01920 0.01984 0.02061 Eigenvalues --- 0.02083 0.02132 0.02155 0.02168 0.02191 Eigenvalues --- 0.02208 0.02217 0.02227 0.02239 0.02248 Eigenvalues --- 0.02255 0.02275 0.02277 0.02361 0.02433 Eigenvalues --- 0.02493 0.02535 0.03096 0.03435 0.04201 Eigenvalues --- 0.04250 0.04663 0.04999 0.05449 0.05535 Eigenvalues --- 0.05659 0.05945 0.06345 0.06469 0.06801 Eigenvalues --- 0.07916 0.08098 0.08854 0.09123 0.11104 Eigenvalues --- 0.11661 0.12705 0.15088 0.15663 0.15733 Eigenvalues --- 0.15770 0.15970 0.15991 0.16001 0.16007 Eigenvalues --- 0.16015 0.16029 0.16197 0.16434 0.17660 Eigenvalues --- 0.18642 0.19896 0.20612 0.21702 0.21946 Eigenvalues --- 0.22091 0.22238 0.22627 0.22973 0.23100 Eigenvalues --- 0.23818 0.24069 0.24428 0.24598 0.24916 Eigenvalues --- 0.24982 0.25014 0.25604 0.25921 0.26577 Eigenvalues --- 0.27286 0.29137 0.29638 0.30365 0.30450 Eigenvalues --- 0.32545 0.33339 0.33514 0.34228 0.34401 Eigenvalues --- 0.34560 0.34622 0.34806 0.35068 0.35317 Eigenvalues --- 0.35484 0.35494 0.35526 0.35574 0.35603 Eigenvalues --- 0.35670 0.35746 0.35990 0.36128 0.36962 Eigenvalues --- 0.37864 0.38622 0.40022 0.41868 0.42324 Eigenvalues --- 0.42349 0.43568 0.44966 0.45826 0.46093 Eigenvalues --- 0.47097 0.47224 0.47541 0.47695 0.48147 Eigenvalues --- 0.48243 0.49270 0.50382 0.50662 0.52347 Eigenvalues --- 0.53073 0.53520 0.54485 0.55750 0.59870 Eigenvalues --- 0.65101 0.67841 1.27015 Eigenvalue 1 is 6.16D-08 Eigenvector: D76 D75 D34 D74 D37 1 0.25594 0.21538 -0.20880 0.19233 -0.19091 D33 D35 D14 D58 D31 1 -0.18266 -0.17826 -0.17806 0.17718 -0.16616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.16590058D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04999 0.26646 0.52085 0.05372 0.10899 Iteration 1 RMS(Cart)= 0.00008192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00001 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-2.407132D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992631 7.926544 6.675251 2 9 0 -2.011091 10.810910 2.836048 3 9 0 2.407495 9.475459 -0.003930 4 8 0 1.073060 8.394047 4.466430 5 7 0 1.118121 11.166447 5.086354 6 7 0 2.147278 10.903214 5.923123 7 7 0 2.707409 12.541332 4.468112 8 7 0 -0.510637 7.358265 6.485555 9 7 0 3.788850 4.284053 11.981127 10 6 0 3.071316 11.752210 5.513559 11 6 0 1.472495 12.138305 4.227538 12 6 0 -0.105275 10.395425 5.143713 13 6 0 -0.064980 9.168807 4.191144 14 6 0 -1.364825 8.317884 4.370498 15 6 0 -1.371794 7.102359 3.432295 16 6 0 -1.498389 7.858209 5.798853 17 6 0 -2.208892 7.235799 8.039387 18 6 0 -0.890375 7.007818 7.764745 19 6 0 2.997765 4.746580 11.270281 20 6 0 0.110315 6.430649 8.681422 21 6 0 -0.108019 6.400581 10.064115 22 6 0 0.833011 5.846126 10.916714 23 6 0 2.017873 5.318545 10.390769 24 6 0 2.251873 5.351240 9.011830 25 6 0 1.301469 5.904510 8.168012 26 6 0 0.059989 9.653246 2.749251 27 6 0 1.185431 9.328296 1.994139 28 6 0 1.309448 9.803702 0.698828 29 6 0 0.347711 10.603832 0.104618 30 6 0 -0.780737 10.934311 0.846634 31 6 0 -0.903040 10.458085 2.140636 32 1 0 4.039959 11.808560 5.989616 33 1 0 0.808520 12.516366 3.463553 34 1 0 0.910469 7.951954 5.318878 35 1 0 -2.220211 8.954529 4.134105 36 1 0 -2.757284 7.022073 8.944630 37 1 0 -1.011288 6.828110 10.485232 38 1 0 0.658485 5.828262 11.986300 39 1 0 3.170996 4.942982 8.607409 40 1 0 1.476648 5.926371 7.098920 41 1 0 1.959996 8.709520 2.426682 42 1 0 0.479573 10.958398 -0.910338 43 1 0 -1.565116 11.557108 0.433549 44 1 0 -0.945443 11.045556 4.897709 45 1 0 -0.212820 10.060215 6.175674 46 1 0 -0.491224 6.482474 3.613341 47 1 0 -2.267185 6.499190 3.599002 48 1 0 -1.363661 7.424552 2.388646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901273 0.000000 3 F 8.727655 5.419668 0.000000 4 O 4.650515 4.243979 4.788976 0.000000 5 N 5.469904 3.870691 5.516604 2.841222 0.000000 6 N 5.987063 5.179824 6.102144 3.093836 1.352271 7 N 7.658863 5.284149 5.430349 4.457698 2.190517 8 N 2.553276 5.243187 7.423707 2.767274 4.371826 9 N 9.349253 12.644036 13.133943 8.985446 10.101388 10 C 7.263381 5.821165 6.005575 4.045586 2.083409 11 C 6.608145 3.979144 5.086285 3.773074 1.344490 12 C 4.096072 3.021603 5.801602 2.419235 1.447226 13 C 4.035486 2.884464 4.879121 1.403984 2.488312 14 C 2.848646 2.997896 5.891181 2.440960 3.846009 15 C 3.717951 3.810192 5.632253 2.952152 5.045037 16 C 1.733638 4.214204 7.179396 2.945306 4.277642 17 C 1.718208 6.316271 9.540549 4.987863 5.936280 18 C 2.539790 6.325470 8.793038 4.081127 5.338730 19 C 8.192149 11.532607 12.240040 7.956186 9.109815 20 C 3.986313 7.606276 9.485950 4.748470 6.030586 21 C 4.704672 8.678573 10.823503 6.058294 6.999643 22 C 6.078953 9.901270 11.615142 6.939430 7.898114 23 C 6.761056 10.172140 11.201853 6.741601 7.946341 24 C 6.292583 9.280148 9.915510 5.595439 7.107137 25 C 4.975565 7.967161 8.986412 4.466729 6.100673 26 C 5.264358 2.374256 3.622485 2.358091 2.978501 27 C 6.429146 3.622803 2.346780 2.645311 3.597934 28 C 7.599293 4.075310 1.344366 4.029619 4.598268 29 C 7.842129 3.614905 2.351110 4.943145 5.072254 30 C 6.921844 2.342385 3.607843 4.795042 4.651320 31 C 5.598020 1.354939 4.065017 3.684364 3.641994 32 H 8.062101 6.896050 6.635578 4.772996 3.124953 33 H 6.769803 3.354482 4.881319 4.250795 2.133452 34 H 4.132140 4.782634 5.735368 0.973935 3.229575 35 H 2.847949 2.274826 6.229797 3.357114 4.116288 36 H 2.454289 7.226816 10.619359 6.050465 6.861552 37 H 4.432632 8.681723 11.345443 6.559165 7.245926 38 H 6.777955 10.755489 12.654118 7.956354 8.735946 39 H 7.115136 9.726007 9.761222 5.784366 7.439331 40 H 4.914737 7.361734 7.994560 3.630746 5.624711 41 H 6.572054 4.511424 2.587431 2.246497 3.717405 42 H 8.876345 4.501173 2.595682 5.986464 6.034181 43 H 7.360547 2.554938 4.506250 5.764465 5.385255 44 H 4.132659 2.332619 6.142758 3.360187 2.075692 45 H 3.539701 3.866578 6.737618 2.711295 2.044938 46 H 4.209236 4.652906 5.517716 2.613208 5.167143 47 H 3.467985 4.386184 6.609987 3.937023 5.954478 48 H 4.613082 3.476601 4.914495 3.345850 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466263 6.425735 0.000000 9 N 9.121813 11.215952 7.624808 0.000000 10 C 1.319994 1.359449 5.751688 9.905436 0.000000 11 C 2.203586 1.321105 5.646258 11.277097 2.087857 12 C 2.437072 3.601742 3.345025 9.963097 3.473958 13 C 3.301818 4.374560 2.956516 9.969787 4.273067 14 C 4.629194 5.867720 2.474665 10.037621 5.725428 15 C 5.747572 6.877154 3.182683 10.375820 6.759734 16 C 4.751672 6.433603 1.302750 8.885382 6.010561 17 C 6.074926 8.066765 2.305095 7.760350 7.393130 18 C 5.271908 7.377778 1.379617 6.862355 6.578152 19 C 8.198755 10.349492 6.482546 1.159762 9.067752 20 C 5.635713 7.863671 2.463308 5.387723 6.864539 21 C 6.519807 8.772155 3.726305 4.831172 7.710750 22 C 7.227543 9.482806 4.871050 3.508566 8.311794 23 C 7.152981 9.366001 5.079815 2.595337 8.141803 24 C 6.354169 8.517647 4.247550 3.509689 7.340423 25 C 5.544543 7.727440 2.868413 4.832473 6.661386 26 C 3.999082 4.278359 4.421822 11.311948 4.595121 27 C 4.340787 4.331347 5.189459 11.487477 4.671000 28 C 5.404086 4.863786 6.540572 12.802509 5.484751 29 C 6.097792 5.325614 7.210188 13.886415 6.163881 30 C 5.860459 5.278710 6.682700 13.750782 6.106346 31 C 4.879527 4.774139 5.351745 12.528678 5.370928 32 H 2.099123 2.151190 6.384278 9.621823 1.080776 33 H 3.231720 2.148381 6.121983 12.214844 3.147491 34 H 3.256493 5.001519 1.932134 8.131675 4.375969 35 H 5.106165 6.103946 3.316627 10.931511 6.142489 36 H 6.946041 8.964613 3.347760 7.718091 8.253425 37 H 6.884464 9.092598 4.065604 5.634825 8.101355 38 H 8.045729 10.285259 5.828032 3.490529 9.100071 39 H 6.616476 8.665080 4.887769 3.492550 7.479801 40 H 5.157636 7.224516 2.525043 5.646188 6.244737 41 H 4.131884 4.405548 4.940077 10.687230 4.474573 42 H 7.034235 6.032964 8.284968 14.889193 6.972353 43 H 6.659194 5.958260 7.441034 14.659770 6.880484 44 H 3.261388 3.970545 4.038121 10.876868 4.124680 45 H 2.518827 4.195169 2.735919 9.114861 3.753237 46 H 5.642670 6.904466 3.002832 9.652562 6.638722 47 H 6.654656 7.874606 3.486496 10.575558 7.730416 48 H 6.076208 6.861430 4.185296 11.332555 6.939936 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344110 1.553577 0.000000 14 C 4.760929 2.549609 1.563917 0.000000 15 C 5.838077 3.921391 2.560044 1.535505 0.000000 16 C 5.441912 2.967733 2.521320 1.506432 2.487555 17 C 7.219236 4.774240 4.810598 3.917155 4.684425 18 C 6.664600 4.354546 4.256968 3.669099 4.360141 19 C 10.322998 8.892308 8.891045 8.910298 9.277757 20 C 7.366814 5.318017 5.262207 4.931709 5.495559 21 C 8.335774 6.337912 6.492820 6.137823 6.787536 22 C 9.205734 7.409725 7.555123 7.334371 7.902899 23 C 9.208256 7.603555 7.589344 7.528767 7.943060 24 C 8.340332 6.779548 6.571197 6.589646 6.879578 25 C 7.376773 5.594070 5.323372 5.230163 5.568500 26 C 3.218078 2.512288 1.526222 2.538056 3.003927 27 C 3.600921 3.567143 2.532943 3.629301 3.682728 28 C 4.234235 4.701977 3.806366 4.779180 4.685953 29 C 4.540728 5.063706 4.350783 5.133817 5.127421 30 C 4.237590 4.383097 3.849034 4.427694 4.660348 31 C 3.580707 3.107865 2.563038 3.125059 3.626156 32 H 3.131378 4.460434 5.201281 6.634611 7.614151 33 H 1.080493 2.855933 3.535328 4.813859 5.836627 34 H 4.362618 2.651974 1.924582 2.492045 3.080541 35 H 4.876601 2.751081 2.166608 1.092193 2.154735 36 H 8.143575 5.732331 5.869633 4.953862 5.684353 37 H 8.574735 6.486788 6.781585 6.303521 7.067468 38 H 10.033825 8.262160 8.511586 8.263924 8.883488 39 H 8.593070 7.242946 6.916106 7.065058 7.216762 40 H 6.843463 5.128134 4.620083 4.608426 4.789646 41 H 3.903499 3.806557 2.724848 3.871206 3.833412 42 H 5.364312 6.108234 5.433626 6.185576 6.095495 43 H 4.894816 5.066192 4.698289 5.102182 5.373513 44 H 2.736723 1.090445 2.190122 2.809632 4.228241 45 H 3.309679 1.090355 2.180556 2.760706 4.197412 46 H 6.018460 4.219263 2.780634 2.169146 1.091988 47 H 6.795578 4.715998 3.511011 2.171890 1.092396 48 H 5.800411 4.242642 2.824535 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613938 5.702597 0.000000 20 C 3.596534 2.537557 1.474720 4.227961 0.000000 21 C 4.717019 3.034926 2.503581 3.719739 1.400148 22 C 5.972973 4.411732 3.775512 2.453604 2.420845 23 C 6.316620 5.202923 4.267031 1.435575 2.792387 24 C 5.538284 4.939194 3.764730 2.454093 2.420861 25 C 4.155606 3.756529 2.486784 3.720524 1.399736 26 C 3.866622 6.243189 5.749492 10.262254 6.751171 27 C 4.882611 7.241892 6.556942 10.503499 7.366952 28 C 6.138334 8.535611 7.910966 11.839786 8.748555 29 C 6.585654 8.991131 8.552294 12.884185 9.541141 30 C 5.873832 8.213058 7.955478 12.697146 9.080795 31 C 4.527289 6.847163 6.598114 11.453733 7.747838 32 H 6.805510 8.009985 7.106786 8.879367 7.183999 33 H 5.698586 7.611007 7.192399 11.229754 8.046713 34 H 2.457999 4.200531 3.180676 7.074633 3.776416 35 H 2.119984 4.266778 4.328938 9.790768 5.699071 36 H 3.489965 1.079758 2.208547 6.611135 2.939758 37 H 4.822917 2.753657 2.729096 4.584929 2.160949 38 H 6.859832 5.077513 4.648854 2.674874 3.403760 39 H 6.179781 5.875615 4.633396 2.675718 3.403880 40 H 3.777965 4.022721 2.686196 4.594122 2.150692 41 H 4.904762 7.145204 6.286121 9.746338 6.909149 42 H 7.650931 10.058984 9.630208 13.903074 10.613138 43 H 6.517115 8.771370 8.654349 13.588155 9.854697 44 H 3.358123 5.097126 4.952399 9.789569 6.060401 45 H 2.577502 3.928748 3.507329 8.031040 4.422322 46 H 2.771911 4.807054 4.203507 8.591572 5.103918 47 H 2.697652 4.501446 4.416755 9.467834 5.611434 48 H 3.440308 5.716723 5.412958 10.250708 6.539072 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386147 0.000000 26 C 8.007202 9.044289 9.000874 7.907686 6.705017 27 C 8.681534 9.584469 9.342080 8.136477 7.060629 28 C 10.064743 10.967889 10.702907 9.477267 8.425703 29 C 10.819731 11.822550 11.684545 10.514465 9.381450 30 C 10.294135 11.397382 11.421889 10.345909 9.123434 31 C 8.937388 10.064968 10.149448 9.123960 7.869190 32 H 7.940624 8.373257 8.098103 7.350375 6.863129 33 H 9.044904 10.002115 10.062678 9.176365 8.129672 34 H 5.095228 5.981327 5.821105 4.711791 3.530222 35 H 6.793307 8.061521 8.386155 7.534947 6.162569 36 H 2.942465 4.261711 5.272139 5.280894 4.280836 37 H 1.084442 2.133520 3.385783 3.873019 3.401675 38 H 2.147062 1.083879 2.157190 3.407918 3.872799 39 H 3.872793 3.408039 2.156643 1.083982 2.147728 40 H 3.395353 3.872500 3.390965 2.142656 1.083569 41 H 8.242467 9.030490 8.656139 7.397797 6.423753 42 H 11.897797 12.889507 12.723573 11.533893 10.422750 43 H 11.020921 12.176333 12.284287 11.254737 9.999555 44 H 6.997772 8.150177 8.470750 7.718423 6.494139 45 H 5.340775 6.428823 6.725061 6.024362 4.851017 46 H 6.462665 7.449684 7.320098 6.160191 4.928775 47 H 6.816847 7.974122 8.116881 7.144115 5.827932 48 H 7.844614 8.946772 8.938904 7.825425 6.543280 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393949 1.384266 32 H 5.566462 5.501262 6.282323 7.051047 7.103076 33 H 3.044336 3.530585 3.905532 3.892631 3.446288 34 H 3.196981 3.608852 4.993297 5.876875 5.635210 35 H 2.757778 4.039499 4.998071 5.054818 4.098669 36 H 7.296767 8.317030 9.605677 10.030743 9.208142 37 H 8.305084 9.120042 10.488740 11.129246 10.479342 38 H 10.015576 10.600528 11.984778 12.809255 12.338365 39 H 8.135291 8.179779 9.467714 10.597812 10.570801 40 H 5.900520 6.141392 7.484840 8.489606 8.322640 41 H 2.145855 1.081632 2.146143 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162369 1.083405 44 H 2.750508 3.990029 4.925174 4.984084 4.055949 45 H 3.461275 4.469458 5.690250 6.121065 5.430032 46 H 3.332309 3.678544 4.771516 5.477275 5.249508 47 H 4.010721 4.743414 5.667726 5.991368 5.427279 48 H 2.669062 3.205892 3.957443 4.272400 3.877629 31 32 33 34 35 31 C 0.000000 32 H 6.408718 0.000000 33 H 2.985979 4.162233 0.000000 34 H 4.435169 5.011688 4.928132 0.000000 35 H 2.823037 7.125879 4.723297 3.494281 0.000000 36 H 7.844662 8.822986 8.540751 5.240531 5.211908 37 H 9.100589 8.398247 9.218022 5.625601 6.805878 38 H 10.991393 9.119131 10.834688 7.002006 8.928461 39 H 9.425141 7.398925 9.454982 4.997833 8.072675 40 H 7.126284 6.511626 7.555814 2.755376 5.623757 41 H 3.366939 5.159922 4.110119 3.168629 4.522107 42 H 3.386794 7.810793 4.654717 6.930188 6.062238 43 H 2.135496 7.896200 3.966768 6.556836 4.571289 44 H 2.819286 5.160298 2.701199 3.632102 2.565253 45 H 4.112935 4.601897 3.798870 2.537842 3.069230 46 H 4.259570 7.385493 6.174109 2.651975 3.061315 47 H 4.434024 8.583968 6.759047 3.894352 2.513410 48 H 3.078311 7.834897 5.639181 3.746475 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291330 4.956957 4.302712 0.000000 40 H 4.746934 4.297681 4.956360 2.472531 0.000000 41 H 8.220939 8.792523 10.068856 7.338577 5.459794 42 H 11.094696 12.212328 13.880691 11.576549 9.511239 43 H 9.717320 11.122342 13.085494 11.532103 9.240384 44 H 5.987383 7.000828 8.946556 8.243079 6.076011 45 H 4.834431 5.445764 7.240993 6.599213 4.560192 46 H 5.817975 6.900205 8.476808 6.381427 4.041167 47 H 5.393454 7.007541 8.908225 7.555113 5.156921 48 H 6.714544 8.126168 9.937413 8.086675 5.700752 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472652 5.980943 4.535903 0.000000 45 H 4.538771 7.176190 6.086165 1.772238 0.000000 46 H 3.518006 6.437392 6.084097 4.762104 4.409455 47 H 4.912122 6.911104 6.007955 4.909490 4.851861 48 H 3.563605 5.173864 4.576135 4.425152 4.755285 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729810 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5141781377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4717236176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000056 0.000029 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3288 3002. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 -0.000000388 0.000001298 0.000001093 2 9 0.000000513 0.000001388 0.000001047 3 9 -0.000001094 -0.000000297 -0.000000686 4 8 -0.000000568 -0.000000431 0.000000339 5 7 0.000001264 -0.000000705 0.000000032 6 7 0.000001096 -0.000000678 -0.000001374 7 7 0.000002833 -0.000000348 -0.000000125 8 7 0.000000185 0.000000259 0.000000183 9 7 -0.000000166 -0.000002882 -0.000002132 10 6 0.000001938 -0.000002157 0.000000316 11 6 0.000001036 -0.000001380 0.000000571 12 6 0.000000684 0.000000407 0.000000808 13 6 0.000000494 0.000001153 -0.000000148 14 6 -0.000001204 0.000000886 0.000000455 15 6 -0.000001025 0.000001498 0.000000344 16 6 -0.000000055 0.000001552 0.000000748 17 6 0.000000051 0.000001412 0.000000749 18 6 -0.000000211 0.000000182 -0.000000601 19 6 0.000000322 -0.000003123 -0.000000699 20 6 -0.000000263 -0.000000522 0.000000053 21 6 0.000000227 -0.000000323 -0.000000078 22 6 -0.000000186 -0.000001022 -0.000000163 23 6 -0.000000314 -0.000001453 -0.000001541 24 6 -0.000000177 -0.000001650 -0.000001913 25 6 -0.000000354 -0.000001265 -0.000001044 26 6 -0.000000626 0.000001006 0.000000603 27 6 -0.000000899 0.000000199 -0.000000001 28 6 -0.000000665 0.000000098 0.000000066 29 6 -0.000001169 0.000000986 0.000000288 30 6 -0.000000234 0.000001477 0.000000755 31 6 0.000000539 0.000001416 0.000001218 32 1 0.000002207 -0.000002106 -0.000000755 33 1 0.000001219 0.000000052 0.000000220 34 1 -0.000000139 -0.000000605 -0.000000495 35 1 -0.000000464 0.000001454 0.000000927 36 1 0.000000499 0.000001244 0.000000666 37 1 0.000000850 -0.000000198 0.000000197 38 1 0.000000629 -0.000001293 -0.000000465 39 1 -0.000000808 -0.000002159 -0.000001660 40 1 -0.000000861 -0.000000857 -0.000000729 41 1 -0.000000928 -0.000000495 -0.000000640 42 1 -0.000000831 0.000001045 0.000000269 43 1 0.000000046 0.000001942 0.000001121 44 1 0.000001448 0.000000702 0.000000909 45 1 0.000000944 0.000000293 0.000000432 46 1 -0.000001902 0.000000707 -0.000000104 47 1 -0.000001789 0.000001827 0.000000553 48 1 -0.000001702 0.000001465 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001495 RMS 0.000000254 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= -1.78D-10 DEPred=-2.41D-10 R= 7.39D-01 Trust test= 7.39D-01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00192 0.00282 0.00484 0.00623 Eigenvalues --- 0.00719 0.00832 0.01156 0.01334 0.01614 Eigenvalues --- 0.01808 0.01841 0.01955 0.02054 0.02065 Eigenvalues --- 0.02129 0.02148 0.02164 0.02171 0.02202 Eigenvalues --- 0.02219 0.02224 0.02236 0.02242 0.02251 Eigenvalues --- 0.02268 0.02276 0.02312 0.02367 0.02483 Eigenvalues --- 0.02494 0.02822 0.03376 0.03727 0.04352 Eigenvalues --- 0.04567 0.04891 0.05129 0.05406 0.05548 Eigenvalues --- 0.05729 0.06031 0.06475 0.06692 0.06982 Eigenvalues --- 0.07803 0.08245 0.08773 0.08937 0.10824 Eigenvalues --- 0.11691 0.14344 0.15420 0.15666 0.15709 Eigenvalues --- 0.15827 0.15962 0.15990 0.16000 0.16008 Eigenvalues --- 0.16016 0.16040 0.16224 0.16987 0.18040 Eigenvalues --- 0.18889 0.19816 0.20841 0.21122 0.21876 Eigenvalues --- 0.22012 0.22652 0.22857 0.23106 0.23496 Eigenvalues --- 0.23746 0.24056 0.24354 0.24753 0.24931 Eigenvalues --- 0.25004 0.25235 0.25653 0.26027 0.26324 Eigenvalues --- 0.27742 0.28992 0.29743 0.30431 0.30677 Eigenvalues --- 0.32349 0.33303 0.33599 0.34320 0.34494 Eigenvalues --- 0.34577 0.34637 0.34810 0.35039 0.35322 Eigenvalues --- 0.35478 0.35493 0.35542 0.35569 0.35623 Eigenvalues --- 0.35660 0.35701 0.35998 0.36155 0.37272 Eigenvalues --- 0.38049 0.39270 0.40250 0.41577 0.42400 Eigenvalues --- 0.42608 0.44017 0.45099 0.45831 0.46096 Eigenvalues --- 0.47095 0.47310 0.47585 0.47815 0.48084 Eigenvalues --- 0.48441 0.48954 0.50751 0.51545 0.52637 Eigenvalues --- 0.53404 0.53542 0.55429 0.57770 0.59992 Eigenvalues --- 0.65463 0.68918 1.26408 Eigenvalue 1 is 1.28D-07 Eigenvector: D14 D33 D34 D36 D35 1 0.26409 0.23993 0.23854 0.22561 0.22430 D37 D38 D13 D30 D31 1 0.22422 0.20998 0.20046 0.19352 0.19212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.18046193D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19510 0.08087 -0.15218 0.67288 0.20333 Iteration 1 RMS(Cart)= 0.00007166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 -0.00001 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00000 0.00002 0.00002 2.95539 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71286 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00002 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 -0.00001 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00001 0.00000 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95456 0.00000 0.00000 -0.00001 -0.00001 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90154 A17 1.85947 0.00000 0.00000 -0.00001 0.00000 1.85946 A18 1.93092 0.00000 0.00000 -0.00001 -0.00001 1.93091 A19 1.91786 0.00000 0.00000 0.00003 0.00003 1.91788 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91399 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 -0.00001 0.00000 0.00000 3.14225 D1 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D2 3.12785 0.00000 0.00000 0.00003 0.00003 3.12788 D3 0.00814 0.00000 0.00000 -0.00001 -0.00001 0.00812 D4 -3.11271 0.00000 0.00000 -0.00001 -0.00001 -3.11272 D5 1.25625 0.00000 0.00002 0.00000 0.00001 1.25627 D6 -0.85780 0.00000 0.00002 -0.00001 0.00001 -0.85779 D7 -2.95840 0.00000 0.00002 -0.00001 0.00001 -2.95839 D8 0.00532 0.00000 0.00000 -0.00001 -0.00001 0.00531 D9 3.08613 0.00000 0.00001 0.00002 0.00003 3.08616 D10 -0.00647 0.00000 0.00000 0.00002 0.00002 -0.00645 D11 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08074 0.00000 -0.00001 -0.00002 -0.00003 -3.08077 D13 0.06778 0.00000 -0.00001 -0.00003 -0.00004 0.06774 D14 -1.58729 0.00000 0.00001 -0.00004 -0.00003 -1.58733 D15 2.55413 0.00000 0.00001 -0.00003 -0.00001 2.55412 D16 0.51006 0.00000 0.00001 -0.00002 -0.00001 0.51005 D17 1.48029 0.00000 0.00002 -0.00001 0.00002 1.48031 D18 -0.66147 0.00000 0.00002 0.00001 0.00004 -0.66144 D19 -2.70554 0.00000 0.00002 0.00002 0.00004 -2.70550 D20 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D21 3.13201 0.00000 0.00000 0.00001 0.00001 3.13202 D22 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00445 0.00000 0.00000 -0.00002 -0.00002 0.00444 D25 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D26 -0.00836 0.00000 0.00000 -0.00001 -0.00001 -0.00838 D27 -3.13603 0.00000 0.00000 -0.00002 -0.00002 -3.13605 D28 0.01505 0.00000 0.00000 0.00000 0.00000 0.01505 D29 -3.13659 0.00000 0.00000 0.00001 0.00002 -3.13657 D30 0.94786 0.00000 0.00001 -0.00004 -0.00004 0.94783 D31 3.07041 0.00000 0.00001 -0.00004 -0.00004 3.07038 D32 -1.09655 0.00000 0.00001 -0.00004 -0.00003 -1.09658 D33 3.07286 0.00000 0.00000 -0.00005 -0.00005 3.07281 D34 -1.08778 0.00000 0.00000 -0.00005 -0.00005 -1.08783 D35 1.02844 0.00000 0.00000 -0.00005 -0.00005 1.02840 D36 -1.11508 0.00000 0.00000 -0.00005 -0.00005 -1.11513 D37 1.00747 0.00000 0.00000 -0.00005 -0.00005 1.00742 D38 3.12369 0.00000 0.00000 -0.00004 -0.00004 3.12365 D39 -1.04022 0.00000 0.00000 0.00002 0.00001 -1.04021 D40 1.09153 0.00000 0.00000 0.00001 0.00001 1.09154 D41 -3.12861 0.00000 0.00000 0.00002 0.00002 -3.12860 D42 3.12968 0.00000 0.00000 0.00001 0.00001 3.12969 D43 -1.02175 0.00000 0.00000 0.00001 0.00001 -1.02175 D44 1.04129 0.00000 0.00000 0.00002 0.00002 1.04130 D45 1.02522 0.00000 0.00000 0.00001 0.00001 1.02523 D46 -3.12621 0.00000 0.00000 0.00001 0.00001 -3.12620 D47 -1.06317 0.00000 0.00000 0.00002 0.00001 -1.06316 D48 -0.02976 0.00000 0.00000 0.00001 0.00001 -0.02975 D49 -3.13888 0.00000 0.00000 -0.00001 -0.00001 -3.13889 D50 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 D51 -1.06642 0.00000 0.00000 -0.00001 -0.00001 -1.06643 D52 -2.13163 0.00000 0.00000 0.00001 0.00002 -2.13162 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00612 0.00000 0.00001 0.00001 0.00002 1.00613 D55 3.10286 0.00000 0.00001 0.00002 0.00002 3.10288 D56 -1.08935 0.00000 0.00000 0.00002 0.00002 -1.08933 D57 -1.13244 0.00000 0.00001 0.00002 0.00003 -1.13241 D58 0.96430 0.00000 0.00001 0.00003 0.00004 0.96434 D59 3.05528 0.00000 0.00001 0.00002 0.00003 3.05531 D60 3.08405 0.00000 0.00001 0.00002 0.00003 3.08407 D61 -1.10240 0.00000 0.00001 0.00002 0.00003 -1.10237 D62 0.98858 0.00000 0.00000 0.00002 0.00003 0.98861 D63 2.36919 0.00000 0.00002 -0.00004 -0.00002 2.36918 D64 -0.78759 0.00000 0.00002 -0.00002 0.00000 -0.78760 D65 -1.76534 0.00000 0.00002 -0.00005 -0.00003 -1.76536 D66 1.36106 0.00000 0.00002 -0.00003 -0.00002 1.36105 D67 0.30918 0.00000 0.00002 -0.00005 -0.00003 0.30915 D68 -2.84761 0.00000 0.00002 -0.00003 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0.00000 0.00000 0.00001 0.00001 -3.11571 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 -0.00001 -0.00001 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13118 D93 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D94 0.00261 0.00000 0.00000 0.00001 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 -0.00001 -0.00001 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 -0.00001 -0.00001 -3.10929 D102 0.02670 0.00000 0.00000 -0.00001 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D104 3.13756 0.00000 0.00001 0.00001 0.00001 3.13758 D105 -0.02270 0.00000 0.00000 -0.00001 -0.00001 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00001 3.10818 D107 -3.13279 0.00000 -0.00001 -0.00002 -0.00003 -3.13282 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 -0.00001 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13187 0.00000 0.00001 0.00002 0.00003 3.13190 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00871 0.00000 0.00001 0.00001 0.00002 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-7.002061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992672 7.926541 6.675246 2 9 0 -2.011105 10.810909 2.836027 3 9 0 2.407492 9.475436 -0.003922 4 8 0 1.073023 8.394018 4.466424 5 7 0 1.118126 11.166377 5.086401 6 7 0 2.147231 10.903121 5.923228 7 7 0 2.707472 12.541231 4.468253 8 7 0 -0.510687 7.358246 6.485526 9 7 0 3.788965 4.284204 11.981057 10 6 0 3.071307 11.752099 5.513720 11 6 0 1.472559 12.138239 4.227615 12 6 0 -0.105300 10.395398 5.143720 13 6 0 -0.065008 9.168791 4.191141 14 6 0 -1.364866 8.317867 4.370476 15 6 0 -1.371812 7.102350 3.432266 16 6 0 -1.498441 7.858193 5.798829 17 6 0 -2.208916 7.235820 8.039385 18 6 0 -0.890405 7.007821 7.764726 19 6 0 2.997848 4.746696 11.270224 20 6 0 0.110303 6.430672 8.681397 21 6 0 -0.108004 6.400617 10.064093 22 6 0 0.833055 5.846193 10.916683 23 6 0 2.017917 5.318624 10.390721 24 6 0 2.251888 5.351302 9.011773 25 6 0 1.301456 5.904546 8.167969 26 6 0 0.059980 9.653248 2.749253 27 6 0 1.185420 9.328284 1.994141 28 6 0 1.309449 9.803694 0.698835 29 6 0 0.347727 10.603841 0.104623 30 6 0 -0.780720 10.934332 0.846634 31 6 0 -0.903039 10.458098 2.140634 32 1 0 4.039929 11.808428 5.989825 33 1 0 0.808631 12.516313 3.463597 34 1 0 0.910428 7.951901 5.318860 35 1 0 -2.220256 8.954502 4.134070 36 1 0 -2.757287 7.022116 8.944645 37 1 0 -1.011267 6.828141 10.485225 38 1 0 0.658557 5.828347 11.986275 39 1 0 3.171012 4.943057 8.607341 40 1 0 1.476611 5.926400 7.098874 41 1 0 1.959970 8.709489 2.426684 42 1 0 0.479598 10.958409 -0.910330 43 1 0 -1.565091 11.557139 0.433547 44 1 0 -0.945434 11.045554 4.897675 45 1 0 -0.212900 10.060209 6.175682 46 1 0 -0.491255 6.482450 3.613332 47 1 0 -2.267215 6.499189 3.598934 48 1 0 -1.363639 7.424554 2.388622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901291 0.000000 3 F 8.727665 5.419668 0.000000 4 O 4.650517 4.243984 4.788974 0.000000 5 N 5.469883 3.870740 5.516624 2.841193 0.000000 6 N 5.987000 5.179872 6.102223 3.093832 1.352272 7 N 7.658840 5.284236 5.430417 4.457668 2.190514 8 N 2.553273 5.243184 7.423692 2.767261 4.371778 9 N 9.349270 12.643981 13.133814 8.985356 10.101186 10 C 7.263325 5.821237 6.005683 4.045575 2.083408 11 C 6.608146 3.979226 5.086307 3.773042 1.344490 12 C 4.096064 3.021620 5.801610 2.419234 1.447227 13 C 4.035490 2.884472 4.879123 1.403983 2.488302 14 C 2.848658 2.997902 5.891181 2.440965 3.846012 15 C 3.717983 3.810198 5.632235 2.952136 5.045024 16 C 1.733639 4.214208 7.179395 2.945308 4.277623 17 C 1.718210 6.316274 9.540540 4.987845 5.936211 18 C 2.539791 6.325466 8.793017 4.081102 5.338653 19 C 8.192165 11.532561 12.239930 7.956105 9.109628 20 C 3.986316 7.606260 9.485907 4.748426 6.030472 21 C 4.704683 8.678560 10.823454 6.058248 6.999519 22 C 6.078966 9.901245 11.615071 6.939369 7.897963 23 C 6.761064 10.172099 11.201761 6.741525 7.946171 24 C 6.292585 9.280100 9.915415 5.595359 7.106972 25 C 4.975563 7.967124 8.986344 4.466664 6.100535 26 C 5.264373 2.374258 3.622486 2.358091 2.978505 27 C 6.429158 3.622805 2.346779 2.645311 3.597941 28 C 7.599306 4.075311 1.344366 4.029617 4.598287 29 C 7.842148 3.614904 2.351109 4.943145 5.072285 30 C 6.921868 2.342385 3.607841 4.795043 4.651353 31 C 5.598041 1.354938 4.065017 3.684366 3.642020 32 H 8.062030 6.896122 6.635715 4.772995 3.124954 33 H 6.769830 3.354573 4.881289 4.250751 2.133450 34 H 4.132145 4.782650 5.735361 0.973936 3.229555 35 H 2.847966 2.274841 6.229800 3.357125 4.116323 36 H 2.454295 7.226821 10.619349 6.050442 6.861470 37 H 4.432650 8.681724 11.345408 6.559131 7.245820 38 H 6.777974 10.755466 12.654045 7.956294 8.735790 39 H 7.115137 9.725949 9.761111 5.784279 7.439158 40 H 4.914725 7.361688 7.994493 3.630677 5.624581 41 H 6.572058 4.511426 2.587431 2.246494 3.717404 42 H 8.876365 4.501172 2.595681 5.986463 6.034215 43 H 7.360573 2.554936 4.506249 5.764467 5.385295 44 H 4.132697 2.332618 6.142723 3.360177 2.075691 45 H 3.539666 3.866572 6.737649 2.711337 2.044938 46 H 4.209252 4.652923 5.517720 2.613202 5.167128 47 H 3.468042 4.386176 6.609955 3.937018 5.954472 48 H 4.613121 3.476605 4.914450 3.345811 5.238169 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466189 6.425673 0.000000 9 N 9.121548 11.215630 7.624802 0.000000 10 C 1.319992 1.359451 5.751612 9.905096 0.000000 11 C 2.203588 1.321105 5.646216 11.276855 2.087862 12 C 2.437071 3.601742 3.345007 9.962990 3.473957 13 C 3.301822 4.374561 2.956503 9.969709 4.273075 14 C 4.629190 5.867734 2.474658 10.037597 5.725434 15 C 5.747557 6.877155 3.182674 10.375808 6.759728 16 C 4.751630 6.433583 1.302750 8.885381 6.010524 17 C 6.074803 8.066675 2.305091 7.760373 7.393005 18 C 5.271785 7.377675 1.379615 6.862364 6.578022 19 C 8.198505 10.349199 6.482542 1.159762 9.067437 20 C 5.635545 7.863511 2.463304 5.387730 6.864351 21 C 6.519615 8.771970 3.726305 4.831182 7.710530 22 C 7.227322 9.482575 4.871047 3.508575 8.311529 23 C 7.152749 9.365744 5.079807 2.595343 8.141521 24 C 6.353957 8.517407 4.247537 3.509694 7.340166 25 C 5.544362 7.727248 2.868400 4.832479 6.661178 26 C 3.999114 4.278390 4.421813 11.311859 4.595166 27 C 4.340842 4.331385 5.189448 11.487370 4.671069 28 C 5.404156 4.863855 6.540559 12.802395 5.484847 29 C 6.097864 5.325706 7.210179 13.886311 6.163986 30 C 5.860519 5.278800 6.682695 13.750695 6.106435 31 C 4.879571 4.774206 5.351739 12.528599 5.370994 32 H 2.099124 2.151191 6.384195 9.621424 1.080776 33 H 3.231722 2.148384 6.121953 12.214628 3.147496 34 H 3.256476 5.001484 1.932125 8.131595 4.375942 35 H 5.106187 6.103999 3.316626 10.931497 6.142526 36 H 6.945895 8.964503 3.347755 7.718120 8.253272 37 H 6.884286 9.092435 4.065610 5.634834 8.101150 38 H 8.045497 10.285015 5.828033 3.490538 9.099790 39 H 6.616265 8.664824 4.887755 3.492551 7.479538 40 H 5.157483 7.224346 2.525022 5.646193 6.244561 41 H 4.131937 4.405565 4.940061 10.687114 4.474633 42 H 7.034314 6.033067 8.284958 14.889083 6.972469 43 H 6.659254 5.958363 7.441029 14.659689 6.880579 44 H 3.261383 3.970538 4.038133 10.876795 4.124673 45 H 2.518820 4.195159 2.735925 9.114798 3.753226 46 H 5.642655 6.904460 3.002815 9.652533 6.638715 47 H 6.654645 7.874611 3.486515 10.575607 7.730414 48 H 6.076190 6.861428 4.185278 11.332517 6.939931 11 12 13 14 15 11 C 0.000000 12 C 2.523169 0.000000 13 C 3.344108 1.553575 0.000000 14 C 4.760949 2.549617 1.563926 0.000000 15 C 5.838082 3.921389 2.560040 1.535502 0.000000 16 C 5.441907 2.967730 2.521321 1.506432 2.487560 17 C 7.219180 4.774202 4.810582 3.917160 4.684453 18 C 6.664529 4.354509 4.256946 3.669097 4.360149 19 C 10.322779 8.892211 8.890975 8.910279 9.277748 20 C 7.366697 5.317959 5.262169 4.931700 5.495560 21 C 8.335644 6.337850 6.492781 6.137819 6.787545 22 C 9.205566 7.409648 7.555071 7.334362 7.902902 23 C 9.208063 7.603466 7.589279 7.528747 7.943049 24 C 8.340146 6.779460 6.571128 6.589617 6.879554 25 C 7.376625 5.593996 5.323315 5.230138 5.568480 26 C 3.218092 2.512285 1.526224 2.538068 3.003933 27 C 3.600930 3.567147 2.532946 3.629307 3.682719 28 C 4.234264 4.701982 3.806368 4.779184 4.685944 29 C 4.540780 5.063712 4.350787 5.133824 5.127423 30 C 4.237651 4.383103 3.849040 4.427706 4.660362 31 C 3.580758 3.107868 2.563043 3.125071 3.626171 32 H 3.131381 4.460434 5.201294 6.634616 7.614146 33 H 1.080493 2.855935 3.535317 4.813883 5.836635 34 H 4.362594 2.651990 1.924590 2.492053 3.080518 35 H 4.876660 2.751111 2.166627 1.092192 2.154729 36 H 8.143506 5.732285 5.869615 4.953870 5.684391 37 H 8.574626 6.486738 6.781559 6.303529 7.067490 38 H 10.033651 8.262082 8.511535 8.263919 8.883499 39 H 8.592869 7.242853 6.916031 7.065024 7.216730 40 H 6.843324 5.128062 4.620022 4.608391 4.789612 41 H 3.903491 3.806562 2.724849 3.871205 3.833388 42 H 5.364368 6.108241 5.433630 6.185582 6.095495 43 H 4.894890 5.066198 4.698294 5.102194 5.373530 44 H 2.736719 1.090443 2.190109 2.809651 4.228248 45 H 3.309675 1.090355 2.180573 2.760715 4.197420 46 H 6.018459 4.219266 2.780643 2.169151 1.091989 47 H 6.795589 4.716003 3.511011 2.171889 1.092396 48 H 5.800409 4.242629 2.824515 2.173880 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226565 1.365977 0.000000 19 C 7.735257 6.613959 5.702606 0.000000 20 C 3.596535 2.537561 1.474721 4.227969 0.000000 21 C 4.717024 3.034936 2.503584 3.719748 1.400146 22 C 5.972977 4.411746 3.775517 2.453612 2.420846 23 C 6.316617 5.202935 4.267033 1.435581 2.792388 24 C 5.538274 4.939202 3.764729 2.454100 2.420862 25 C 4.155597 3.756533 2.486780 3.720531 1.399737 26 C 3.866628 6.243183 5.749477 10.262176 6.751137 27 C 4.882615 7.241885 6.556924 10.503407 7.366914 28 C 6.138336 8.535605 7.910948 11.839687 8.748515 29 C 6.585659 8.991131 8.552281 12.884096 9.541109 30 C 5.873840 8.213063 7.955472 12.697073 9.080770 31 C 4.527296 6.847164 6.598105 11.453666 7.747813 32 H 6.805467 8.009838 7.106638 8.878998 7.183786 33 H 5.698594 7.610981 7.192352 11.229562 8.046622 34 H 2.458009 4.200517 3.180653 7.074560 3.776373 35 H 2.119985 4.266789 4.328942 9.790758 5.699070 36 H 3.489968 1.079757 2.208543 6.611160 2.939758 37 H 4.822930 2.753670 2.729103 4.584937 2.160948 38 H 6.859840 5.077531 4.648862 2.674879 3.403763 39 H 6.179770 5.875624 4.633396 2.675722 3.403884 40 H 3.777947 4.022717 2.686187 4.594129 2.150690 41 H 4.904761 7.145189 6.286096 9.746236 6.909103 42 H 7.650935 10.058985 9.630195 13.902981 10.613105 43 H 6.517123 8.771378 8.654345 13.588087 9.854675 44 H 3.358149 5.097137 4.952404 9.789508 6.060385 45 H 2.577501 3.928695 3.507300 8.030983 4.422285 46 H 2.771911 4.807065 4.203500 8.591547 5.103904 47 H 2.697674 4.501515 4.416802 9.467884 5.611481 48 H 3.440310 5.716751 5.412958 10.250676 6.539061 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407682 1.399593 0.000000 24 C 2.788822 2.426249 1.399038 0.000000 25 C 2.414115 2.788949 2.407747 1.386148 0.000000 26 C 8.007166 9.044237 9.000806 7.907614 6.704961 27 C 8.681492 9.584408 9.342000 8.136394 7.060566 28 C 10.064699 10.967826 10.702824 9.477180 8.425638 29 C 10.819696 11.822496 11.684471 10.514387 9.381392 30 C 10.294109 11.397339 11.421827 10.345842 9.123385 31 C 8.937362 10.064927 10.149390 9.123897 7.869143 32 H 7.940366 8.372946 8.097776 7.350085 6.862898 33 H 9.044805 10.001980 10.062512 9.176200 8.129542 34 H 5.095186 5.981273 5.821035 4.711713 3.530154 35 H 6.793314 8.061523 8.386143 7.534926 6.162551 36 H 2.942470 4.261724 5.272153 5.280905 4.280840 37 H 1.084442 2.133519 3.385783 3.873021 3.401675 38 H 2.147066 1.083880 2.157190 3.407922 3.872801 39 H 3.872796 3.408043 2.156646 1.083983 2.147731 40 H 3.395351 3.872501 3.390967 2.142656 1.083568 41 H 8.242416 9.030420 8.656050 7.397705 6.423682 42 H 11.897760 12.889451 12.723496 11.533811 10.422691 43 H 11.020900 12.176295 12.284230 11.254675 9.999509 44 H 6.997757 8.150144 8.470698 7.718366 6.494097 45 H 5.340726 6.428768 6.725008 6.024318 4.850981 46 H 6.462654 7.449669 7.320071 6.160154 4.928743 47 H 6.816905 7.974180 8.116925 7.144142 5.827958 48 H 7.844611 8.946761 8.938873 7.825378 6.543242 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405831 1.385358 0.000000 29 C 2.824977 2.428797 1.385003 0.000000 30 C 2.442931 2.786013 2.380965 1.390394 0.000000 31 C 1.394850 2.378991 2.720686 2.393950 1.384268 32 H 5.566517 5.501348 6.282441 7.051170 7.103177 33 H 3.044324 3.530552 3.905513 3.892645 3.446331 34 H 3.196986 3.608851 4.993294 5.876877 5.635218 35 H 2.757796 4.039509 4.998078 5.054829 4.098686 36 H 7.296761 8.317022 9.605671 10.030746 9.208151 37 H 8.305062 9.120014 10.488712 11.129226 10.479332 38 H 10.015525 10.600466 11.984714 12.809201 12.338323 39 H 8.135208 8.179683 9.467613 10.597719 10.570721 40 H 5.900461 6.141328 7.484775 8.489546 8.322586 41 H 2.145855 1.081633 2.146142 3.402920 3.867540 42 H 3.907951 3.404621 2.147424 1.083161 2.162384 43 H 3.410007 3.868922 3.377562 2.162369 1.083405 44 H 2.750471 3.989995 4.925137 4.984047 4.055914 45 H 3.461285 4.469485 5.690272 6.121077 5.430033 46 H 3.332334 3.678558 4.771529 5.477298 5.249539 47 H 4.010720 4.743398 5.667703 5.991352 5.427275 48 H 2.669049 3.205855 3.957410 4.272387 3.877636 31 32 33 34 35 31 C 0.000000 32 H 6.408791 0.000000 33 H 2.986016 4.162237 0.000000 34 H 4.435179 5.011663 4.928105 0.000000 35 H 2.823057 7.125913 4.723366 3.494299 0.000000 36 H 7.844666 8.822805 8.540718 5.240511 5.211924 37 H 9.100577 8.398003 9.217949 5.625574 6.805897 38 H 10.991353 9.118797 10.834549 7.001953 8.928468 39 H 9.425067 7.398631 9.454796 4.997749 8.072647 40 H 7.126232 6.511440 7.555686 2.755299 5.623726 41 H 3.366939 5.160003 4.110070 3.168621 4.522111 42 H 3.386794 7.810930 4.654735 6.930189 6.062246 43 H 2.135497 7.896305 3.966834 6.556845 4.571305 44 H 2.819252 5.160292 2.701195 3.632122 2.565300 45 H 4.112933 4.601888 3.798865 2.537907 3.069242 46 H 4.259599 7.385486 6.174109 2.651949 3.061315 47 H 4.434025 8.583965 6.759063 3.894347 2.513392 48 H 3.078318 7.834895 5.639179 3.746435 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.727007 2.457856 0.000000 39 H 6.291343 4.956960 4.302715 0.000000 40 H 4.746932 4.297680 4.956361 2.472535 0.000000 41 H 8.220922 8.792485 10.068785 7.338471 5.459723 42 H 11.094700 12.212308 13.880634 11.576452 9.511178 43 H 9.717333 11.122336 13.085457 11.532028 9.240333 44 H 5.987389 7.000830 8.946524 8.243010 6.075962 45 H 4.834364 5.445715 7.240932 6.599173 4.560166 46 H 5.817993 6.900205 8.476798 6.381384 4.041126 47 H 5.393538 7.007612 8.908292 7.555132 5.156928 48 H 6.714585 8.126184 9.937410 8.086617 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472624 5.980906 4.535872 0.000000 45 H 4.538810 7.176202 6.086159 1.772233 0.000000 46 H 3.518003 6.437413 6.084128 4.762114 4.409476 47 H 4.912097 6.911085 6.007953 4.909508 4.851876 48 H 3.563550 5.173852 4.576151 4.425143 4.755282 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774409 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320441 0.0729824 0.0655361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5176268740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4751723456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000023 -0.000007 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2357 1319. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 4 cycles NFock= 4 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 -0.000000067 0.000002178 0.000001603 2 9 0.000001349 0.000002153 0.000001724 3 9 -0.000000764 -0.000000392 -0.000000813 4 8 0.000000426 -0.000000979 -0.000000465 5 7 -0.000000061 0.000000781 0.000003196 6 7 -0.000000588 -0.000001700 -0.000001493 7 7 0.000003132 0.000001156 0.000001536 8 7 0.000001333 0.000000735 -0.000000988 9 7 0.000000136 -0.000003298 -0.000001625 10 6 0.000002496 -0.000000639 -0.000003455 11 6 0.000003117 -0.000004149 0.000000734 12 6 0.000001711 0.000001446 -0.000000670 13 6 -0.000002002 -0.000001590 0.000001612 14 6 0.000001279 0.000001845 0.000000193 15 6 -0.000001998 0.000000297 -0.000000321 16 6 0.000001258 0.000000161 0.000001285 17 6 0.000000382 0.000000399 0.000000538 18 6 -0.000001001 0.000001084 0.000000541 19 6 -0.000003271 -0.000000994 -0.000004020 20 6 0.000000292 -0.000000816 -0.000001246 21 6 0.000001348 -0.000000533 0.000001530 22 6 0.000000982 -0.000001320 -0.000001637 23 6 0.000001597 -0.000002264 -0.000000844 24 6 -0.000000405 -0.000001533 0.000000671 25 6 -0.000000447 -0.000001605 0.000000108 26 6 -0.000001710 0.000000298 -0.000000567 27 6 -0.000001587 0.000000118 0.000002072 28 6 -0.000001131 0.000000867 -0.000001159 29 6 -0.000000242 0.000000884 0.000000671 30 6 -0.000001045 0.000000924 0.000002268 31 6 0.000000799 0.000000253 0.000000588 32 1 0.000001885 -0.000002276 -0.000000663 33 1 0.000001369 0.000000427 0.000000165 34 1 -0.000001629 0.000000836 -0.000000659 35 1 0.000000435 0.000002663 0.000000930 36 1 -0.000000395 0.000001242 0.000000374 37 1 0.000000259 -0.000000186 0.000000183 38 1 0.000000274 -0.000001370 -0.000000949 39 1 -0.000001438 -0.000002003 -0.000001683 40 1 -0.000000546 -0.000001125 -0.000001278 41 1 -0.000000812 -0.000000157 -0.000000663 42 1 -0.000000691 0.000001129 -0.000000014 43 1 0.000000084 0.000001844 0.000001031 44 1 -0.000000026 0.000002389 0.000001066 45 1 0.000001350 -0.000001406 -0.000000455 46 1 -0.000001942 0.000001209 0.000000250 47 1 -0.000001749 0.000001694 0.000000731 48 1 -0.000001745 0.000001318 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004149 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003774 RMS 0.000000750 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 5.30D-10 DEPred=-7.00D-11 R=-7.57D+00 Trust test=-7.57D+00 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00271 0.00404 0.00453 0.00707 Eigenvalues --- 0.00827 0.00996 0.01153 0.01382 0.01639 Eigenvalues --- 0.01799 0.01904 0.02007 0.02059 0.02072 Eigenvalues --- 0.02132 0.02147 0.02169 0.02173 0.02207 Eigenvalues --- 0.02216 0.02225 0.02227 0.02242 0.02250 Eigenvalues --- 0.02268 0.02275 0.02296 0.02331 0.02429 Eigenvalues --- 0.02500 0.02996 0.03319 0.04292 0.04450 Eigenvalues --- 0.04727 0.05073 0.05088 0.05434 0.05555 Eigenvalues --- 0.05671 0.06035 0.06560 0.06809 0.07019 Eigenvalues --- 0.07955 0.08295 0.08799 0.09367 0.10904 Eigenvalues --- 0.12780 0.14821 0.15551 0.15639 0.15701 Eigenvalues --- 0.15856 0.15965 0.15987 0.16000 0.16008 Eigenvalues --- 0.16017 0.16038 0.16235 0.17048 0.17933 Eigenvalues --- 0.19003 0.19967 0.21161 0.21894 0.22093 Eigenvalues --- 0.22523 0.22660 0.22918 0.23315 0.23627 Eigenvalues --- 0.24051 0.24114 0.24803 0.24931 0.24986 Eigenvalues --- 0.25110 0.25138 0.25771 0.26099 0.26506 Eigenvalues --- 0.27972 0.29095 0.29636 0.30311 0.30674 Eigenvalues --- 0.32805 0.33383 0.33899 0.34256 0.34544 Eigenvalues --- 0.34587 0.34759 0.34986 0.35217 0.35372 Eigenvalues --- 0.35486 0.35508 0.35538 0.35582 0.35657 Eigenvalues --- 0.35698 0.35939 0.36091 0.36158 0.36902 Eigenvalues --- 0.38340 0.39765 0.40533 0.41846 0.42377 Eigenvalues --- 0.42710 0.44114 0.45263 0.45845 0.46110 Eigenvalues --- 0.46955 0.47319 0.47392 0.47893 0.48125 Eigenvalues --- 0.48354 0.48965 0.50952 0.51472 0.52181 Eigenvalues --- 0.53206 0.53772 0.54423 0.56130 0.60318 Eigenvalues --- 0.65586 0.68729 1.26576 Eigenvalue 1 is 2.86D-07 Eigenvector: D65 D63 D67 D66 D64 1 -0.36351 -0.35040 -0.34993 -0.30043 -0.28732 D68 D75 D76 D73 D74 1 -0.28685 0.19707 0.19462 0.18269 0.18024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.84993169D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04751 0.23660 -0.00423 0.22327 0.49685 Iteration 1 RMS(Cart)= 0.00008571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24695 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00002 0.00000 -0.00001 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71286 0.00000 -0.00001 0.00000 -0.00001 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63589 0.00000 0.00000 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00001 2.11194 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 0.00000 0.00000 -0.00001 1.78562 A8 1.95793 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12266 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95455 0.00000 0.00001 0.00000 0.00000 1.95455 A16 1.90154 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85946 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90792 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94379 0.00000 0.00001 0.00000 0.00001 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 -0.00001 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92864 0.00000 0.00000 0.00000 0.00001 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 -0.00001 0.00000 -0.00001 2.14566 A41 2.15276 0.00000 0.00001 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11349 0.00000 0.00000 0.00000 -0.00001 2.11348 A49 2.09043 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08861 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00013 D2 3.12788 0.00000 -0.00002 0.00001 -0.00001 3.12787 D3 0.00812 0.00000 0.00001 0.00000 0.00000 0.00813 D4 -3.11272 0.00000 0.00001 0.00000 0.00001 -3.11271 D5 1.25627 0.00000 0.00000 0.00001 0.00001 1.25628 D6 -0.85779 0.00000 0.00000 0.00001 0.00001 -0.85777 D7 -2.95839 0.00000 0.00000 0.00001 0.00002 -2.95838 D8 0.00531 0.00000 0.00001 0.00000 0.00001 0.00532 D9 3.08616 0.00000 -0.00003 0.00000 -0.00003 3.08613 D10 -0.00645 0.00000 -0.00002 0.00000 -0.00002 -0.00647 D11 -3.14113 0.00000 0.00000 -0.00001 -0.00001 -3.14114 D12 -3.08077 0.00000 0.00002 0.00000 0.00002 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D50 2.04271 0.00000 -0.00001 -0.00001 -0.00002 2.04269 D51 -1.06643 0.00000 0.00001 -0.00001 0.00000 -1.06643 D52 -2.13162 0.00000 -0.00001 -0.00001 -0.00002 -2.13164 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00613 0.00000 -0.00001 0.00000 -0.00001 1.00612 D55 3.10288 0.00000 -0.00002 0.00000 -0.00002 3.10286 D56 -1.08933 0.00000 -0.00002 0.00000 -0.00001 -1.08935 D57 -1.13241 0.00000 -0.00002 0.00001 -0.00001 -1.13242 D58 0.96434 0.00000 -0.00002 0.00000 -0.00002 0.96432 D59 3.05531 0.00000 -0.00002 0.00001 -0.00002 3.05529 D60 3.08407 0.00000 -0.00002 0.00001 -0.00002 3.08406 D61 -1.10237 0.00000 -0.00002 0.00000 -0.00002 -1.10239 D62 0.98861 0.00000 -0.00002 0.00001 -0.00002 0.98859 D63 2.36918 0.00000 0.00001 -0.00005 -0.00004 2.36914 D64 -0.78760 0.00000 0.00000 -0.00004 -0.00004 -0.78764 D65 -1.76536 0.00000 0.00002 -0.00005 -0.00003 -1.76539 D66 1.36105 0.00000 0.00001 -0.00004 -0.00003 1.36101 D67 0.30915 0.00000 0.00003 -0.00005 -0.00003 0.30912 D68 -2.84762 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3.13913 D87 -3.11571 0.00000 -0.00001 0.00000 -0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13119 D93 3.14123 0.00000 -0.00001 -0.00001 -0.00002 3.14121 D94 0.00261 0.00000 0.00000 0.00000 -0.00001 0.00260 D95 -0.00429 0.00000 0.00000 0.00000 -0.00001 -0.00430 D96 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 D98 -3.13538 0.00000 0.00001 0.00000 0.00001 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00001 0.00000 0.00001 -3.10928 D102 0.02669 0.00000 0.00001 0.00000 0.00000 0.02670 D103 0.00160 0.00000 -0.00001 0.00000 -0.00001 0.00159 D104 3.13758 0.00000 -0.00001 0.00000 -0.00001 3.13757 D105 -0.02271 0.00000 0.00001 0.00000 0.00001 -0.02271 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13190 0.00000 -0.00002 0.00000 -0.00002 3.13188 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-4.729804D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992615 7.926617 6.675274 2 9 0 -2.011102 10.810873 2.836045 3 9 0 2.407513 9.475489 -0.003918 4 8 0 1.073064 8.394048 4.466438 5 7 0 1.118109 11.166450 5.086345 6 7 0 2.147276 10.903217 5.923099 7 7 0 2.707379 12.541356 4.468101 8 7 0 -0.510643 7.358250 6.485549 9 7 0 3.788831 4.283994 11.981107 10 6 0 3.071303 11.752224 5.513535 11 6 0 1.472466 12.138317 4.227533 12 6 0 -0.105282 10.395422 5.143714 13 6 0 -0.064977 9.168804 4.191147 14 6 0 -1.364820 8.317871 4.370494 15 6 0 -1.371762 7.102337 3.432303 16 6 0 -1.498389 7.858217 5.798854 17 6 0 -2.208877 7.235877 8.039411 18 6 0 -0.890373 7.007839 7.764751 19 6 0 2.997750 4.746536 11.270267 20 6 0 0.110312 6.430654 8.681424 21 6 0 -0.108020 6.400579 10.064117 22 6 0 0.833006 5.846109 10.916711 23 6 0 2.017864 5.318523 10.390760 24 6 0 2.251864 5.351225 9.011821 25 6 0 1.301463 5.904508 8.168008 26 6 0 0.059996 9.653245 2.749257 27 6 0 1.185444 9.328309 1.994148 28 6 0 1.309459 9.803717 0.698837 29 6 0 0.347712 10.603834 0.104624 30 6 0 -0.780742 10.934298 0.846637 31 6 0 -0.903041 10.458071 2.140639 32 1 0 4.039952 11.808578 5.989582 33 1 0 0.808481 12.516376 3.463556 34 1 0 0.910462 7.951934 5.318873 35 1 0 -2.220212 8.954501 4.134083 36 1 0 -2.757261 7.022190 8.944667 37 1 0 -1.011285 6.828110 10.485241 38 1 0 0.658479 5.828237 11.986298 39 1 0 3.170984 4.942964 8.607396 40 1 0 1.476641 5.926375 7.098917 41 1 0 1.960014 8.709542 2.426693 42 1 0 0.479572 10.958400 -0.910332 43 1 0 -1.565129 11.557083 0.433548 44 1 0 -0.945453 11.045549 4.897709 45 1 0 -0.212824 10.060217 6.175676 46 1 0 -0.491192 6.482458 3.613372 47 1 0 -2.267152 6.499164 3.598999 48 1 0 -1.363610 7.424518 2.388650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901222 0.000000 3 F 8.727656 5.419667 0.000000 4 O 4.650504 4.243973 4.788982 0.000000 5 N 5.469850 3.870690 5.516583 2.841219 0.000000 6 N 5.987019 5.179819 6.102102 3.093820 1.352269 7 N 7.658810 5.284150 5.430324 4.457708 2.190519 8 N 2.553277 5.243173 7.423713 2.767275 4.371840 9 N 9.349255 12.644031 13.133944 8.985443 10.101420 10 C 7.263333 5.821163 6.005533 4.045580 2.083408 11 C 6.608086 3.979145 5.086270 3.773082 1.344490 12 C 4.096018 3.021603 5.801597 2.419236 1.447225 13 C 4.035464 2.884457 4.879123 1.403984 2.488305 14 C 2.848650 2.997878 5.891184 2.440960 3.846009 15 C 3.717991 3.810187 5.632263 2.952139 5.045030 16 C 1.733638 4.214177 7.179401 2.945304 4.277632 17 C 1.718208 6.316228 9.540548 4.987849 5.936231 18 C 2.539790 6.325444 8.793041 4.081118 5.338717 19 C 8.192151 11.532600 12.240041 7.956183 9.109842 20 C 3.986314 7.606259 9.485953 4.748464 6.030589 21 C 4.704672 8.678562 10.823507 6.058291 6.999653 22 C 6.078954 9.901262 11.615146 6.939427 7.898132 23 C 6.761057 10.172129 11.201854 6.741595 7.946360 24 C 6.292587 9.280131 9.915509 5.595430 7.107151 25 C 4.975568 7.967141 8.986414 4.466721 6.100681 26 C 5.264341 2.374253 3.622486 2.358092 2.978485 27 C 6.429140 3.622801 2.346782 2.645315 3.597912 28 C 7.599285 4.075309 1.344366 4.029624 4.598247 29 C 7.842112 3.614904 2.351111 4.943148 5.072237 30 C 6.921816 2.342384 3.607843 4.795042 4.651307 31 C 5.597990 1.354938 4.065016 3.684362 3.641982 32 H 8.062059 6.896047 6.635526 4.772987 3.124953 33 H 6.769738 3.354483 4.881319 4.250808 2.133452 34 H 4.132127 4.782625 5.735372 0.973935 3.229598 35 H 2.847947 2.274807 6.229792 3.357117 4.116298 36 H 2.454287 7.226765 10.619357 6.050448 6.861489 37 H 4.432633 8.681718 11.345450 6.559166 7.245936 38 H 6.777954 10.755485 12.654123 7.956353 8.735968 39 H 7.115141 9.725989 9.761219 5.784357 7.439346 40 H 4.914742 7.361708 7.994560 3.630734 5.624711 41 H 6.572058 4.511422 2.587431 2.246503 3.717385 42 H 8.876328 4.501173 2.595683 5.986468 6.034165 43 H 7.360512 2.554939 4.506250 5.764465 5.385246 44 H 4.132595 2.332624 6.142753 3.360188 2.075690 45 H 3.539644 3.866578 6.737615 2.711295 2.044940 46 H 4.209270 4.652907 5.517745 2.613196 5.167134 47 H 3.468052 4.386171 6.609993 3.937014 5.954473 48 H 4.613122 3.476609 4.914492 3.345829 5.238181 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466281 6.425757 0.000000 9 N 9.121857 11.216008 7.624807 0.000000 10 C 1.319993 1.359449 5.751709 9.905493 0.000000 11 C 2.203584 1.321107 5.646273 11.277138 2.087857 12 C 2.437071 3.601743 3.345034 9.963112 3.473957 13 C 3.301804 4.374560 2.956518 9.969788 4.273058 14 C 4.629191 5.867722 2.474661 10.037615 5.725427 15 C 5.747554 6.877151 3.182660 10.375780 6.759720 16 C 4.751666 6.433598 1.302750 8.885382 6.010556 17 C 6.074885 8.066718 2.305095 7.760353 7.393088 18 C 5.271903 7.377773 1.379617 6.862356 6.578149 19 C 8.198795 10.349541 6.482545 1.159762 9.067802 20 C 5.635725 7.863684 2.463308 5.387723 6.864554 21 C 6.519827 8.772173 3.726311 4.831172 7.710772 22 C 7.227573 9.482837 4.871054 3.508567 8.311828 23 C 7.153011 9.366037 5.079814 2.595337 8.141841 24 C 6.354192 8.517680 4.247545 3.509688 7.340455 25 C 5.544557 7.727463 2.868408 4.832472 6.661408 26 C 3.999055 4.278347 4.421821 11.311946 4.595097 27 C 4.340749 4.331328 5.189462 11.487475 4.670965 28 C 5.404049 4.863763 6.540574 12.802509 5.484714 29 C 6.097762 5.325594 7.210186 13.886415 6.163852 30 C 5.860437 5.278696 6.682694 13.750780 6.106324 31 C 4.879507 4.774127 5.351738 12.528675 5.370910 32 H 2.099124 2.151190 6.384302 9.621892 1.080776 33 H 3.231719 2.148383 6.121993 12.214879 3.147492 34 H 3.256512 5.001553 1.932131 8.131676 4.375996 35 H 5.106175 6.103954 3.316631 10.931515 6.142498 36 H 6.945986 8.964549 3.347760 7.718096 8.253366 37 H 6.884486 9.092613 4.065615 5.634825 8.101376 38 H 8.045764 10.285293 5.828038 3.490532 9.100110 39 H 6.616498 8.665118 4.887762 3.492550 7.479836 40 H 5.157641 7.224534 2.525032 5.646186 6.244750 41 H 4.131843 4.405531 4.940085 10.687229 4.474536 42 H 7.034206 6.032944 8.284966 14.889194 6.972323 43 H 6.659178 5.958249 7.441025 14.659769 6.880469 44 H 3.261389 3.970540 4.038126 10.876883 4.124678 45 H 2.518832 4.195170 2.735935 9.114879 3.753241 46 H 5.642647 6.904467 3.002797 9.652504 6.638707 47 H 6.654645 7.874604 3.486477 10.575521 7.730407 48 H 6.076182 6.861422 4.185274 11.332509 6.939914 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344109 1.553576 0.000000 14 C 4.760929 2.549613 1.563919 0.000000 15 C 5.838076 3.921392 2.560043 1.535504 0.000000 16 C 5.441901 2.967720 2.521314 1.506431 2.487560 17 C 7.219184 4.774191 4.810577 3.917155 4.684447 18 C 6.664587 4.354529 4.256958 3.669096 4.360135 19 C 10.323033 8.892321 8.891045 8.910293 9.277721 20 C 7.366819 5.318013 5.262203 4.931706 5.495541 21 C 8.335784 6.337914 6.492819 6.137826 6.787523 22 C 9.205753 7.409732 7.555123 7.334372 7.902878 23 C 9.208280 7.603562 7.589341 7.528761 7.943027 24 C 8.340353 6.779551 6.571191 6.589636 6.879540 25 C 7.376786 5.594068 5.323365 5.230153 5.568467 26 C 3.218068 2.512284 1.526221 2.538057 3.003933 27 C 3.600908 3.567137 2.532943 3.629304 3.682736 28 C 4.234221 4.701972 3.806366 4.779181 4.685962 29 C 4.540715 5.063701 4.350781 5.133813 5.127428 30 C 4.237579 4.383093 3.849031 4.427686 4.660354 31 C 3.580697 3.107862 2.563034 3.125052 3.626162 32 H 3.131377 4.460433 5.201271 6.634609 7.614133 33 H 1.080494 2.855931 3.535330 4.813857 5.836631 34 H 4.362646 2.651990 1.924583 2.492035 3.080504 35 H 4.876606 2.751097 2.166614 1.092193 2.154734 36 H 8.143507 5.732271 5.869608 4.953862 5.684381 37 H 8.574743 6.486792 6.781590 6.303532 7.067466 38 H 10.033848 8.262171 8.511589 8.263927 8.883470 39 H 8.593094 7.242949 6.916099 7.065044 7.216718 40 H 6.843471 5.128127 4.620071 4.608410 4.789608 41 H 3.903490 3.806553 2.724851 3.871213 3.833418 42 H 5.364299 6.108230 5.433625 6.185572 6.095502 43 H 4.894808 5.066189 4.698285 5.102172 5.373517 44 H 2.736716 1.090445 2.190122 2.809635 4.228247 45 H 3.309678 1.090355 2.180557 2.760715 4.197414 46 H 6.018463 4.219261 2.780636 2.169147 1.091988 47 H 6.795576 4.716000 3.511010 2.171889 1.092396 48 H 5.800407 4.242645 2.824531 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735255 6.613941 5.702599 0.000000 20 C 3.596535 2.537559 1.474721 4.227961 0.000000 21 C 4.717023 3.034923 2.503583 3.719739 1.400148 22 C 5.972976 4.411730 3.775514 2.453605 2.420844 23 C 6.316620 5.202925 4.267031 1.435575 2.792386 24 C 5.538281 4.939201 3.764732 2.454093 2.420862 25 C 4.155603 3.756536 2.486785 3.720524 1.399737 26 C 3.866617 6.243171 5.749483 10.262251 6.751165 27 C 4.882613 7.241884 6.556939 10.503498 7.366951 28 C 6.138334 8.535603 7.910963 11.839786 8.748554 29 C 6.585648 8.991114 8.552285 12.884185 9.541136 30 C 5.873819 8.213032 7.955464 12.697144 9.080786 31 C 4.527275 6.847135 6.598098 11.453729 7.747828 32 H 6.805509 8.009947 7.106787 8.879429 7.184020 33 H 5.698571 7.610951 7.192383 11.229784 8.046714 34 H 2.457992 4.200517 3.180667 7.074633 3.776411 35 H 2.119984 4.266777 4.328940 9.790772 5.699075 36 H 3.489963 1.079757 2.208547 6.611139 2.939760 37 H 4.822926 2.753649 2.729100 4.584929 2.160951 38 H 6.859837 5.077509 4.648856 2.674877 3.403760 39 H 6.179777 5.875624 4.633398 2.675720 3.403882 40 H 3.777960 4.022732 2.686197 4.594121 2.150693 41 H 4.904770 7.145204 6.286124 9.746338 6.909152 42 H 7.650924 10.058968 9.630200 13.903074 10.613134 43 H 6.517098 8.771339 8.654331 13.588152 9.854686 44 H 3.358107 5.097071 4.952379 9.789581 6.060395 45 H 2.577494 3.928693 3.507312 8.031055 4.422320 46 H 2.771911 4.807068 4.203489 8.591518 5.103885 47 H 2.697663 4.501489 4.416759 9.467800 5.611423 48 H 3.440312 5.716744 5.412951 10.250666 6.539053 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007200 9.044288 9.000869 7.907678 6.705008 27 C 8.681535 9.584470 9.342077 8.136472 7.060625 28 C 10.064744 10.967890 10.702905 9.477262 8.425699 29 C 10.819730 11.822550 11.684542 10.514459 9.381443 30 C 10.294130 11.397379 11.421883 10.345899 9.123423 31 C 8.937383 10.064964 10.149440 9.123948 7.869177 32 H 7.940653 8.373299 8.098150 7.350414 6.863156 33 H 9.044908 10.002129 10.062697 9.176382 8.129681 34 H 5.095228 5.981328 5.821102 4.711784 3.530213 35 H 6.793319 8.061532 8.386158 7.534945 6.162565 36 H 2.942456 4.261706 5.272142 5.280906 4.280847 37 H 1.084442 2.133518 3.385782 3.873021 3.401677 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872795 3.408042 2.156645 1.083982 2.147728 40 H 3.395355 3.872501 3.390964 2.142655 1.083569 41 H 8.242470 9.030493 8.656138 7.397795 6.423753 42 H 11.897796 12.889507 12.723571 11.533887 10.422744 43 H 11.020915 12.176329 12.284280 11.254726 9.999541 44 H 6.997772 8.150183 8.470755 7.718424 6.494135 45 H 5.340778 6.428832 6.725070 6.024368 4.851017 46 H 6.462634 7.449645 7.320048 6.160138 4.928727 47 H 6.816841 7.974106 8.116852 7.144082 5.827904 48 H 7.844600 8.946749 8.938867 7.825381 6.543242 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428798 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393948 1.384266 32 H 5.566437 5.501222 6.282279 7.051012 7.103051 33 H 3.044335 3.530585 3.905530 3.892628 3.446283 34 H 3.196980 3.608853 4.993299 5.876875 5.635208 35 H 2.757777 4.039498 4.998065 5.054807 4.098655 36 H 7.296745 8.317020 9.605666 10.030723 9.208111 37 H 8.305087 9.120047 10.488746 11.129248 10.479343 38 H 10.015577 10.600531 11.984781 12.809257 12.338366 39 H 8.135280 8.179772 9.467708 10.597804 10.570790 40 H 5.900507 6.141386 7.484835 8.489596 8.322625 41 H 2.145855 1.081632 2.146143 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750506 3.990025 4.925170 4.984080 4.055945 45 H 3.461272 4.469454 5.690246 6.121062 5.430029 46 H 3.332325 3.678568 4.771543 5.477300 5.249528 47 H 4.010724 4.743419 5.667730 5.991368 5.427276 48 H 2.669066 3.205890 3.957444 4.272406 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408698 0.000000 33 H 2.985973 4.162234 0.000000 34 H 4.435165 5.011713 4.928158 0.000000 35 H 2.823026 7.125888 4.723298 3.494280 0.000000 36 H 7.844629 8.822933 8.540678 5.240515 5.211907 37 H 9.100589 8.398274 9.218025 5.625606 6.805899 38 H 10.991392 9.119180 10.834705 7.002009 8.928475 39 H 9.425127 7.398967 9.455004 4.997824 8.072667 40 H 7.126267 6.511644 7.555820 2.755359 5.623746 41 H 3.366937 5.159878 4.110122 3.168633 4.522110 42 H 3.386794 7.810757 4.654714 6.930188 6.062224 43 H 2.135497 7.896182 3.966764 6.556832 4.571271 44 H 2.819284 5.160297 2.701188 3.632114 2.565270 45 H 4.112932 4.601902 3.798866 2.537862 3.069253 46 H 4.259584 7.385472 6.174121 2.651929 3.061315 47 H 4.434023 8.583957 6.759047 3.894321 2.513404 48 H 3.078324 7.834869 5.639187 3.746435 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.726978 2.457850 0.000000 39 H 6.291345 4.956959 4.302716 0.000000 40 H 4.746950 4.297684 4.956361 2.472530 0.000000 41 H 8.220938 8.792530 10.068860 7.338572 5.459793 42 H 11.094677 12.212331 13.880693 11.576542 9.511230 43 H 9.717282 11.122340 13.085493 11.532091 9.240367 44 H 5.987314 7.000831 8.946565 8.243080 6.076002 45 H 4.834364 5.445769 7.241005 6.599219 4.560188 46 H 5.817997 6.900185 8.476770 6.381367 4.041116 47 H 5.393508 7.007549 8.908212 7.555072 5.156888 48 H 6.714573 8.126168 9.937393 8.086622 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472649 5.980939 4.535901 0.000000 45 H 4.538769 7.176187 6.086162 1.772237 0.000000 46 H 3.518028 6.437417 6.084113 4.762108 4.409450 47 H 4.912128 6.911103 6.007950 4.909496 4.851868 48 H 3.563596 5.173870 4.576148 4.425166 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320483 0.0729810 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5164048672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4739502577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000077 0.000021 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3276 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000001808 0.000000827 2 9 0.000000359 0.000002190 0.000001087 3 9 -0.000001400 -0.000000272 -0.000000479 4 8 -0.000000532 -0.000000277 -0.000000167 5 7 0.000001058 0.000000016 -0.000000252 6 7 0.000002128 -0.000001128 0.000000465 7 7 0.000001606 -0.000002180 -0.000000092 8 7 -0.000000565 0.000000498 -0.000000011 9 7 0.000000201 -0.000003086 -0.000001793 10 6 0.000002223 -0.000001070 -0.000000289 11 6 0.000001511 0.000000341 -0.000000118 12 6 0.000000897 -0.000000078 0.000000300 13 6 -0.000000596 0.000000305 -0.000000105 14 6 -0.000000755 0.000001213 0.000000777 15 6 -0.000001563 0.000001290 0.000000511 16 6 0.000000001 0.000000586 0.000000333 17 6 0.000000262 0.000000631 0.000000316 18 6 0.000000227 0.000000395 0.000000645 19 6 -0.000000347 -0.000002473 -0.000001356 20 6 0.000000035 -0.000000401 -0.000000475 21 6 0.000000230 -0.000000570 -0.000000728 22 6 0.000000797 -0.000001406 -0.000000491 23 6 -0.000000243 -0.000001804 -0.000001116 24 6 -0.000000595 -0.000001837 -0.000001024 25 6 -0.000001090 -0.000000640 -0.000000741 26 6 -0.000000158 0.000000389 0.000000175 27 6 -0.000000476 0.000000163 -0.000000572 28 6 -0.000001065 0.000000319 0.000000093 29 6 -0.000000372 0.000000769 0.000000368 30 6 -0.000000210 0.000001540 0.000000556 31 6 -0.000000533 0.000001414 0.000000743 32 1 0.000001956 -0.000002246 -0.000000683 33 1 0.000001603 0.000000015 0.000000771 34 1 -0.000000123 -0.000000258 -0.000000146 35 1 0.000000091 0.000001584 0.000001071 36 1 0.000000243 0.000001086 0.000000984 37 1 0.000000790 -0.000000049 0.000000051 38 1 0.000000878 -0.000001272 -0.000000648 39 1 -0.000001052 -0.000002060 -0.000001452 40 1 -0.000001055 -0.000000898 -0.000000841 41 1 -0.000000931 -0.000000454 -0.000000527 42 1 -0.000000807 0.000000989 0.000000434 43 1 0.000000022 0.000001947 0.000001202 44 1 0.000001243 0.000000733 0.000000803 45 1 0.000001182 0.000000215 0.000000577 46 1 -0.000001693 0.000000635 -0.000000110 47 1 -0.000001801 0.000001811 0.000000545 48 1 -0.000001683 0.000001575 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000988 RMS 0.000000203 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= -5.88D-10 DEPred=-4.73D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00002 0.00285 0.00438 0.00525 0.00561 Eigenvalues --- 0.00795 0.01035 0.01174 0.01392 0.01639 Eigenvalues --- 0.01817 0.01865 0.02032 0.02051 0.02114 Eigenvalues --- 0.02146 0.02162 0.02171 0.02180 0.02213 Eigenvalues --- 0.02219 0.02231 0.02239 0.02248 0.02255 Eigenvalues --- 0.02273 0.02286 0.02297 0.02398 0.02487 Eigenvalues --- 0.02526 0.03120 0.03509 0.04334 0.04484 Eigenvalues --- 0.04871 0.05110 0.05267 0.05461 0.05573 Eigenvalues --- 0.05727 0.06130 0.06249 0.07086 0.07107 Eigenvalues --- 0.08224 0.08297 0.08774 0.09399 0.11132 Eigenvalues --- 0.12836 0.14515 0.15636 0.15661 0.15765 Eigenvalues --- 0.15880 0.15962 0.15992 0.16000 0.16007 Eigenvalues --- 0.16014 0.16051 0.16311 0.17088 0.18706 Eigenvalues --- 0.19235 0.20271 0.21014 0.21901 0.22100 Eigenvalues --- 0.22625 0.22881 0.22899 0.23317 0.23821 Eigenvalues --- 0.24008 0.24135 0.24682 0.24876 0.24995 Eigenvalues --- 0.25080 0.25412 0.25633 0.26296 0.26507 Eigenvalues --- 0.27492 0.29170 0.29954 0.30534 0.31426 Eigenvalues --- 0.32901 0.33800 0.34118 0.34387 0.34570 Eigenvalues --- 0.34610 0.34753 0.34898 0.35213 0.35390 Eigenvalues --- 0.35422 0.35511 0.35543 0.35552 0.35649 Eigenvalues --- 0.35669 0.35830 0.36111 0.36363 0.37065 Eigenvalues --- 0.37928 0.39842 0.40803 0.42255 0.42602 Eigenvalues --- 0.42934 0.43848 0.45277 0.45875 0.46133 Eigenvalues --- 0.46745 0.47283 0.47501 0.47896 0.48165 Eigenvalues --- 0.48439 0.49068 0.51004 0.51209 0.52307 Eigenvalues --- 0.52968 0.53852 0.55176 0.57854 0.60515 Eigenvalues --- 0.66053 0.68982 1.26769 Eigenvalue 1 is 1.74D-05 Eigenvector: D74 D76 D67 D63 D73 1 0.27278 0.27068 -0.26282 -0.25293 0.25263 D65 D75 D6 D68 D64 1 -0.25130 0.25053 0.19737 -0.19256 -0.18268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.31215494D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22903 0.05550 0.33697 0.13530 0.24320 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 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 0.000214 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.983019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992640 7.926536 6.675246 2 9 0 -2.011089 10.810916 2.836055 3 9 0 2.407488 9.475456 -0.003932 4 8 0 1.073051 8.394039 4.466429 5 7 0 1.118122 11.166429 5.086362 6 7 0 2.147271 10.903186 5.923136 7 7 0 2.707427 12.541299 4.468130 8 7 0 -0.510644 7.358264 6.485547 9 7 0 3.788870 4.284089 11.981120 10 6 0 3.071321 11.752172 5.513578 11 6 0 1.472511 12.138283 4.227548 12 6 0 -0.105281 10.395418 5.143716 13 6 0 -0.064987 9.168803 4.191144 14 6 0 -1.364834 8.317879 4.370492 15 6 0 -1.371796 7.102356 3.432287 16 6 0 -1.498398 7.858206 5.798847 17 6 0 -2.208897 7.235800 8.039383 18 6 0 -0.890380 7.007818 7.764739 19 6 0 2.997778 4.746608 11.270277 20 6 0 0.110313 6.430656 8.681417 21 6 0 -0.108024 6.400580 10.064109 22 6 0 0.833011 5.846133 10.916709 23 6 0 2.017881 5.318568 10.390764 24 6 0 2.251885 5.351271 9.011825 25 6 0 1.301475 5.904532 8.168007 26 6 0 0.059987 9.653248 2.749254 27 6 0 1.185425 9.328294 1.994139 28 6 0 1.309444 9.803704 0.698830 29 6 0 0.347710 10.603841 0.104624 30 6 0 -0.780734 10.934324 0.846642 31 6 0 -0.903038 10.458094 2.140643 32 1 0 4.039962 11.808513 5.989641 33 1 0 0.808544 12.516348 3.463557 34 1 0 0.910457 7.951939 5.318873 35 1 0 -2.220222 8.954522 4.134096 36 1 0 -2.757286 7.022077 8.944627 37 1 0 -1.011298 6.828097 10.485227 38 1 0 0.658482 5.828262 11.986295 39 1 0 3.171014 4.943026 8.607406 40 1 0 1.476657 5.926399 7.098916 41 1 0 1.959986 8.709510 2.426678 42 1 0 0.479572 10.958409 -0.910332 43 1 0 -1.565111 11.557126 0.433560 44 1 0 -0.945441 11.045557 4.897707 45 1 0 -0.212835 10.060210 6.175676 46 1 0 -0.491229 6.482469 3.613339 47 1 0 -2.267189 6.499188 3.598986 48 1 0 -1.363655 7.424550 2.388639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901272 0.000000 3 F 8.727654 5.419668 0.000000 4 O 4.650513 4.243976 4.788978 0.000000 5 N 5.469901 3.870689 5.516606 2.841214 0.000000 6 N 5.987052 5.179821 6.102152 3.093826 1.352270 7 N 7.658862 5.284155 5.430349 4.457685 2.190518 8 N 2.553276 5.243180 7.423701 2.767266 4.371810 9 N 9.349256 12.644019 13.133924 8.985429 10.101346 10 C 7.263372 5.821167 6.005583 4.045573 2.083409 11 C 6.608147 3.979149 5.086280 3.773062 1.344490 12 C 4.096072 3.021596 5.801604 2.419236 1.447226 13 C 4.035485 2.884461 4.879122 1.403984 2.488307 14 C 2.848647 2.997895 5.891178 2.440960 3.846008 15 C 3.717955 3.810197 5.632246 2.952147 5.045032 16 C 1.733639 4.214200 7.179393 2.945302 4.277634 17 C 1.718208 6.316264 9.540543 4.987855 5.936264 18 C 2.539790 6.325462 8.793032 4.081117 5.338711 19 C 8.192152 11.532592 12.240026 7.956172 9.109776 20 C 3.986314 7.606266 9.485942 4.748459 6.030560 21 C 4.704673 8.678565 10.823498 6.058287 6.999623 22 C 6.078954 9.901259 11.615135 6.939420 7.898087 23 C 6.761057 10.172125 11.201840 6.741585 7.946303 24 C 6.292586 9.280130 9.915493 5.595419 7.107092 25 C 4.975567 7.967145 8.986398 4.466711 6.100633 26 C 5.264358 2.374255 3.622486 2.358091 2.978496 27 C 6.429145 3.622802 2.346781 2.645312 3.597932 28 C 7.599292 4.075310 1.344366 4.029620 4.598267 29 C 7.842128 3.614904 2.351110 4.943146 5.072254 30 C 6.921845 2.342385 3.607843 4.795042 4.651317 31 C 5.598021 1.354938 4.065017 3.684363 3.641989 32 H 8.062089 6.896052 6.635589 4.772983 3.124953 33 H 6.769809 3.354488 4.881304 4.250782 2.133451 34 H 4.132137 4.782632 5.735369 0.973935 3.229572 35 H 2.847951 2.274828 6.229795 3.357116 4.116295 36 H 2.454288 7.226809 10.619353 6.050456 6.861534 37 H 4.432633 8.681720 11.345442 6.559162 7.245916 38 H 6.777956 10.755479 12.654113 7.956347 8.735924 39 H 7.115139 9.725987 9.761200 5.784344 7.439279 40 H 4.914739 7.361716 7.994542 3.630721 5.624664 41 H 6.572053 4.511423 2.587431 2.246499 3.717406 42 H 8.876344 4.501173 2.595683 5.986465 6.034182 43 H 7.360548 2.554939 4.506250 5.764465 5.385253 44 H 4.132669 2.332611 6.142753 3.360187 2.075691 45 H 3.539696 3.866568 6.737624 2.711301 2.044938 46 H 4.209235 4.652913 5.517715 2.613204 5.167136 47 H 3.467993 4.386188 6.609977 3.937019 5.954474 48 H 4.613088 3.476611 4.914481 3.345841 5.238185 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466239 6.425715 0.000000 9 N 9.121758 11.215884 7.624807 0.000000 10 C 1.319993 1.359449 5.751663 9.905364 0.000000 11 C 2.203584 1.321106 5.646242 11.277046 2.087858 12 C 2.437070 3.601743 3.345017 9.963074 3.473957 13 C 3.301812 4.374555 2.956510 9.969772 4.273061 14 C 4.629189 5.867719 2.474664 10.037618 5.725424 15 C 5.747562 6.877146 3.182683 10.375820 6.759723 16 C 4.751658 6.433594 1.302750 8.885382 6.010547 17 C 6.074900 8.066747 2.305095 7.760354 7.393105 18 C 5.271880 7.377755 1.379617 6.862357 6.578122 19 C 8.198703 10.349431 6.482547 1.159762 9.067686 20 C 5.635675 7.863635 2.463308 5.387724 6.864496 21 C 6.519775 8.772125 3.726307 4.831174 7.710713 22 C 7.227506 9.482766 4.871051 3.508569 8.311748 23 C 7.152930 9.365945 5.079815 2.595338 8.141741 24 C 6.354110 8.517582 4.247549 3.509688 7.340351 25 C 5.544490 7.727385 2.868412 4.832473 6.661325 26 C 3.999078 4.278355 4.421816 11.311931 4.595117 27 C 4.340789 4.331342 5.189453 11.487459 4.671000 28 C 5.404090 4.863786 6.540566 12.802491 5.484755 29 C 6.097795 5.325617 7.210183 13.886397 6.163888 30 C 5.860458 5.278713 6.682695 13.750764 6.106349 31 C 4.879522 4.774138 5.351739 12.528660 5.370927 32 H 2.099124 2.151190 6.384251 9.621737 1.080776 33 H 3.231719 2.148383 6.121970 12.214799 3.147493 34 H 3.256486 5.001509 1.932126 8.131661 4.375959 35 H 5.106167 6.103956 3.316627 10.931510 6.142494 36 H 6.946013 8.964593 3.347759 7.718097 8.253396 37 H 6.884445 9.092583 4.065608 5.634828 8.101332 38 H 8.045697 10.285225 5.828034 3.490534 9.100031 39 H 6.616409 8.665003 4.887767 3.492548 7.479718 40 H 5.157577 7.224455 2.525040 5.646186 6.244669 41 H 4.131889 4.405543 4.940071 10.687213 4.474574 42 H 7.034241 6.032970 8.284962 14.889175 6.972362 43 H 6.659194 5.958266 7.441028 14.659752 6.880489 44 H 3.261386 3.970545 4.038120 10.876851 4.124679 45 H 2.518826 4.195170 2.735914 9.114844 3.753237 46 H 5.642658 6.904455 3.002828 9.652558 6.638708 47 H 6.654647 7.874600 3.486502 10.575570 7.730407 48 H 6.076197 6.861422 4.185293 11.332550 6.939926 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344104 1.553577 0.000000 14 C 4.760928 2.549611 1.563918 0.000000 15 C 5.838072 3.921391 2.560043 1.535504 0.000000 16 C 5.441905 2.967729 2.521317 1.506431 2.487557 17 C 7.219223 4.774230 4.810591 3.917154 4.684428 18 C 6.664581 4.354535 4.256960 3.669098 4.360142 19 C 10.322952 8.892288 8.891033 8.910297 9.277759 20 C 7.366786 5.318002 5.262198 4.931708 5.495561 21 C 8.335752 6.337902 6.492813 6.137824 6.787538 22 C 9.205704 7.409712 7.555114 7.334371 7.902900 23 C 9.208212 7.603534 7.589331 7.528765 7.943061 24 C 8.340280 6.779522 6.571181 6.589643 6.879579 25 C 7.376729 5.594047 5.323357 5.230160 5.568501 26 C 3.218070 2.512285 1.526221 2.538057 3.003928 27 C 3.600912 3.567143 2.532943 3.629299 3.682723 28 C 4.234229 4.701977 3.806366 4.779178 4.685949 29 C 4.540726 5.063704 4.350782 5.133816 5.127421 30 C 4.237588 4.383093 3.849033 4.427694 4.660354 31 C 3.580703 3.107859 2.563036 3.125060 3.626163 32 H 3.131378 4.460433 5.201275 6.634605 7.614138 33 H 1.080494 2.855933 3.535321 4.813859 5.836623 34 H 4.362610 2.651979 1.924584 2.492045 3.080532 35 H 4.876611 2.751089 2.166612 1.092193 2.154734 36 H 8.143561 5.732319 5.869626 4.953861 5.684357 37 H 8.574726 6.486785 6.781584 6.303524 7.067470 38 H 10.033801 8.262150 8.511580 8.263925 8.883490 39 H 8.593008 7.242916 6.916087 7.065054 7.216764 40 H 6.843411 5.128106 4.620064 4.608422 4.789648 41 H 3.903492 3.806561 2.724850 3.871203 3.833401 42 H 5.364311 6.108233 5.433626 6.185574 6.095494 43 H 4.894817 5.066186 4.698287 5.102183 5.373520 44 H 2.736723 1.090445 2.190122 2.809639 4.228246 45 H 3.309680 1.090355 2.180558 2.760707 4.197413 46 H 6.018452 4.219264 2.780636 2.169147 1.091988 47 H 6.795574 4.715999 3.511010 2.171890 1.092396 48 H 5.800405 4.242642 2.824532 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717020 3.034926 2.503582 3.719740 1.400148 22 C 5.972974 4.411732 3.775513 2.453606 2.420845 23 C 6.316620 5.202925 4.267031 1.435576 2.792387 24 C 5.538283 4.939197 3.764731 2.454094 2.420862 25 C 4.155606 3.756532 2.486784 3.720525 1.399737 26 C 3.866620 6.243184 5.749485 10.262240 6.751162 27 C 4.882608 7.241886 6.556935 10.503485 7.366943 28 C 6.138331 8.535606 7.910959 11.839772 8.748546 29 C 6.585651 8.991126 8.552287 12.884171 9.541133 30 C 5.873829 8.213053 7.955472 12.697132 9.080787 31 C 4.527287 6.847158 6.598107 11.453718 7.747829 32 H 6.805495 8.009955 7.106751 8.879289 7.183951 33 H 5.698582 7.610999 7.192385 11.229714 8.046691 34 H 2.457996 4.200523 3.180667 7.074621 3.776405 35 H 2.119984 4.266778 4.328938 9.790768 5.699072 36 H 3.489963 1.079757 2.208546 6.611139 2.939759 37 H 4.822919 2.753655 2.729098 4.584930 2.160949 38 H 6.859834 5.077513 4.648855 2.674876 3.403761 39 H 6.179781 5.875619 4.633398 2.675720 3.403881 40 H 3.777964 4.022725 2.686196 4.594123 2.150692 41 H 4.904759 7.145198 6.286114 9.746325 6.909140 42 H 7.650928 10.058979 9.630202 13.903060 10.613130 43 H 6.517113 8.771366 8.654343 13.588141 9.854689 44 H 3.358127 5.097126 4.952397 9.789555 6.060395 45 H 2.577498 3.928735 3.507318 8.031025 4.422310 46 H 2.771910 4.807052 4.203503 8.591571 5.103915 47 H 2.697657 4.501457 4.416764 9.467847 5.611445 48 H 3.440310 5.716727 5.412957 10.250706 6.539072 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007195 9.044280 9.000860 7.907669 6.705002 27 C 8.681528 9.584461 9.342066 8.136459 7.060614 28 C 10.064737 10.967881 10.702893 9.477249 8.425688 29 C 10.819725 11.822542 11.684531 10.514448 9.381436 30 C 10.294128 11.397373 11.421875 10.345892 9.123420 31 C 8.937381 10.064958 10.149433 9.123943 7.869176 32 H 7.940580 8.373202 8.098029 7.350292 6.863059 33 H 9.044888 10.002091 10.062640 9.176320 8.129634 34 H 5.095222 5.981319 5.821092 4.711773 3.530204 35 H 6.793309 8.061522 8.386154 7.534945 6.162567 36 H 2.942463 4.261711 5.272141 5.280899 4.280840 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242461 9.030483 8.656125 7.397779 6.423737 42 H 11.897791 12.889498 12.723560 11.533876 10.422737 43 H 11.020914 12.176323 12.284273 11.254721 9.999541 44 H 6.997770 8.150170 8.470735 7.718404 6.494123 45 H 5.340766 6.428812 6.725045 6.024342 4.850998 46 H 6.462661 7.449681 7.320095 6.160190 4.928773 47 H 6.816856 7.974132 8.116892 7.144129 5.827945 48 H 7.844614 8.946771 8.938901 7.825421 6.543277 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566460 5.501264 6.282330 7.051056 7.103081 33 H 3.044324 3.530570 3.905517 3.892620 3.446280 34 H 3.196982 3.608852 4.993298 5.876876 5.635211 35 H 2.757781 4.039499 4.998070 5.054817 4.098670 36 H 7.296761 8.317024 9.605671 10.030738 9.208137 37 H 8.305083 9.120041 10.488739 11.129244 10.479340 38 H 10.015569 10.600522 11.984772 12.809248 12.338358 39 H 8.135270 8.179758 9.467693 10.597791 10.570782 40 H 5.900502 6.141373 7.484822 8.489589 8.322624 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750502 3.990024 4.925168 4.984075 4.055937 45 H 3.461274 4.469461 5.690253 6.121064 5.430026 46 H 3.332315 3.678546 4.771519 5.477282 5.249518 47 H 4.010721 4.743408 5.667719 5.991364 5.427281 48 H 2.669062 3.205882 3.957434 4.272398 3.877637 31 32 33 34 35 31 C 0.000000 32 H 6.408718 0.000000 33 H 2.985971 4.162234 0.000000 34 H 4.435169 5.011675 4.928125 0.000000 35 H 2.823040 7.125883 4.723309 3.494284 0.000000 36 H 7.844657 8.822953 8.540742 5.240522 5.211909 37 H 9.100586 8.398218 9.218019 5.625600 6.805883 38 H 10.991385 9.119083 10.834669 7.002000 8.928463 39 H 9.425120 7.398830 9.454928 4.997812 8.072671 40 H 7.126267 6.511551 7.555769 2.755350 5.623753 41 H 3.366938 5.159925 4.110104 3.168630 4.522106 42 H 3.386794 7.810805 4.654707 6.930189 6.062235 43 H 2.135497 7.896207 3.966766 6.556836 4.571290 44 H 2.819275 5.160297 2.701199 3.632108 2.565267 45 H 4.112928 4.601897 3.798870 2.537854 3.069234 46 H 4.259580 7.385476 6.174103 2.651964 3.061315 47 H 4.434029 8.583957 6.759045 3.894346 2.513406 48 H 3.078321 7.834885 5.639176 3.746465 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291336 4.956959 4.302715 0.000000 40 H 4.746939 4.297683 4.956360 2.472531 0.000000 41 H 8.220933 8.792522 10.068851 7.338554 5.459773 42 H 11.094691 12.212327 13.880684 11.576529 9.511223 43 H 9.717316 11.122340 13.085486 11.532084 9.240370 44 H 5.987381 7.000834 8.946553 8.243055 6.075991 45 H 4.834415 5.445762 7.240985 6.599190 4.560170 46 H 5.817974 6.900201 8.476804 6.381427 4.041168 47 H 5.393467 7.007549 8.908234 7.555128 5.156936 48 H 6.714549 8.126170 9.937413 8.086671 5.700749 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472651 5.980934 4.535891 0.000000 45 H 4.538780 7.176189 6.086157 1.772237 0.000000 46 H 3.518001 6.437398 6.084108 4.762109 4.409457 47 H 4.912111 6.911100 6.007960 4.909497 4.851863 48 H 3.563587 5.173862 4.576145 4.425157 4.755285 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729814 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161509637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4736963898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000053 -0.000017 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2899 1497. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000182 0.000001717 0.000001116 2 9 0.000000432 0.000001795 0.000001168 3 9 -0.000001233 -0.000000253 -0.000000588 4 8 -0.000000388 -0.000000161 -0.000000296 5 7 0.000001500 -0.000000214 0.000000083 6 7 0.000001650 -0.000001199 -0.000000275 7 7 0.000001800 -0.000001120 -0.000000126 8 7 -0.000000324 0.000000216 0.000000138 9 7 -0.000000062 -0.000003194 -0.000001760 10 6 0.000001923 -0.000001642 -0.000000239 11 6 0.000001487 -0.000000402 0.000000160 12 6 0.000000782 0.000000163 0.000000503 13 6 0.000000009 0.000000542 0.000000214 14 6 -0.000000564 0.000001093 0.000000523 15 6 -0.000001471 0.000001345 0.000000391 16 6 -0.000000286 0.000000857 0.000000443 17 6 0.000000107 0.000001008 0.000000689 18 6 -0.000000083 0.000000334 0.000000108 19 6 -0.000000334 -0.000002196 -0.000001831 20 6 -0.000000121 -0.000000418 -0.000000295 21 6 0.000000291 -0.000000501 -0.000000252 22 6 0.000000538 -0.000001326 -0.000000581 23 6 -0.000000127 -0.000001887 -0.000001018 24 6 -0.000000550 -0.000001750 -0.000001048 25 6 -0.000000560 -0.000000947 -0.000000839 26 6 -0.000000281 0.000000647 0.000000261 27 6 -0.000000709 0.000000164 -0.000000255 28 6 -0.000001019 0.000000247 0.000000017 29 6 -0.000000661 0.000000937 0.000000338 30 6 -0.000000190 0.000001409 0.000000742 31 6 -0.000000147 0.000001196 0.000000753 32 1 0.000002058 -0.000002172 -0.000000704 33 1 0.000001605 0.000000058 0.000000594 34 1 -0.000000417 -0.000000327 -0.000000296 35 1 -0.000000176 0.000001632 0.000000937 36 1 0.000000366 0.000001168 0.000000864 37 1 0.000000785 -0.000000093 0.000000139 38 1 0.000000715 -0.000001277 -0.000000610 39 1 -0.000000981 -0.000002114 -0.000001578 40 1 -0.000000941 -0.000000906 -0.000000825 41 1 -0.000000912 -0.000000394 -0.000000518 42 1 -0.000000803 0.000001011 0.000000379 43 1 -0.000000002 0.000001913 0.000001169 44 1 0.000001243 0.000000754 0.000000877 45 1 0.000001103 0.000000237 0.000000436 46 1 -0.000001774 0.000000746 -0.000000082 47 1 -0.000001786 0.000001797 0.000000540 48 1 -0.000001674 0.000001505 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000209 RMS 0.000000060 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= 5.46D-12 DEPred=-7.98D-11 R=-6.84D-02 Trust test=-6.84D-02 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00012 0.00308 0.00389 0.00449 0.00665 Eigenvalues --- 0.00821 0.00986 0.01198 0.01457 0.01650 Eigenvalues --- 0.01752 0.01827 0.02033 0.02040 0.02144 Eigenvalues --- 0.02149 0.02162 0.02179 0.02181 0.02213 Eigenvalues --- 0.02219 0.02223 0.02232 0.02244 0.02258 Eigenvalues --- 0.02272 0.02300 0.02308 0.02383 0.02457 Eigenvalues --- 0.02519 0.03184 0.04160 0.04410 0.04659 Eigenvalues --- 0.04833 0.04970 0.05132 0.05539 0.05590 Eigenvalues --- 0.05819 0.05967 0.06318 0.07162 0.07286 Eigenvalues --- 0.07898 0.08327 0.08884 0.09202 0.11321 Eigenvalues --- 0.12540 0.13538 0.15230 0.15608 0.15743 Eigenvalues --- 0.15899 0.15964 0.15996 0.15998 0.16005 Eigenvalues --- 0.16015 0.16052 0.16401 0.17018 0.18659 Eigenvalues --- 0.19089 0.20158 0.20560 0.21689 0.22079 Eigenvalues --- 0.22310 0.22419 0.22895 0.22957 0.23562 Eigenvalues --- 0.23852 0.24276 0.24758 0.24817 0.24969 Eigenvalues --- 0.25083 0.25250 0.25758 0.26451 0.26822 Eigenvalues --- 0.26944 0.29093 0.30118 0.30429 0.31512 Eigenvalues --- 0.32843 0.33793 0.34227 0.34488 0.34588 Eigenvalues --- 0.34668 0.34711 0.35011 0.35160 0.35341 Eigenvalues --- 0.35453 0.35512 0.35524 0.35579 0.35639 Eigenvalues --- 0.35658 0.35814 0.36069 0.36220 0.37274 Eigenvalues --- 0.38003 0.39592 0.40596 0.41306 0.42643 Eigenvalues --- 0.43098 0.43618 0.45315 0.45808 0.46187 Eigenvalues --- 0.46582 0.47197 0.47494 0.47880 0.48130 Eigenvalues --- 0.48869 0.49883 0.51039 0.52038 0.52632 Eigenvalues --- 0.53091 0.53993 0.55881 0.59620 0.62693 Eigenvalues --- 0.66788 0.68900 1.26336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.65505586D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.12134 0.22442 0.06644 0.53083 0.29966 Iteration 1 RMS(Cart)= 0.00010942 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54072 R9 2.73486 0.00000 0.00000 0.00003 0.00003 2.73489 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 -0.00001 0.00000 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00002 0.00002 2.95540 R22 2.88414 0.00000 0.00000 0.00002 0.00001 2.88416 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 -0.00001 -0.00001 2.06393 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78681 R32 2.71285 0.00000 0.00000 -0.00003 -0.00003 2.71281 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 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0.00000 0.00000 -0.00006 -0.00006 -0.00876 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-4.010897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992685 7.926491 6.675271 2 9 0 -2.011146 10.810852 2.836017 3 9 0 2.407634 9.475732 -0.003813 4 8 0 1.073003 8.393974 4.466424 5 7 0 1.118178 11.166352 5.086309 6 7 0 2.147338 10.903090 5.923073 7 7 0 2.707516 12.541168 4.468042 8 7 0 -0.510677 7.358265 6.485578 9 7 0 3.789012 4.284376 11.981092 10 6 0 3.071409 11.752041 5.513487 11 6 0 1.472595 12.138169 4.227460 12 6 0 -0.105266 10.395380 5.143702 13 6 0 -0.065020 9.168763 4.191135 14 6 0 -1.364887 8.317858 4.370520 15 6 0 -1.371889 7.102333 3.432327 16 6 0 -1.498437 7.858201 5.798880 17 6 0 -2.208946 7.235753 8.039407 18 6 0 -0.890424 7.007802 7.764759 19 6 0 2.997841 4.746782 11.270257 20 6 0 0.110269 6.430634 8.681430 21 6 0 -0.108090 6.400489 10.064119 22 6 0 0.832973 5.846068 10.916708 23 6 0 2.017885 5.318616 10.390756 24 6 0 2.251901 5.351371 9.011825 25 6 0 1.301466 5.904596 8.168012 26 6 0 0.059957 9.653229 2.749244 27 6 0 1.185457 9.328386 1.994169 28 6 0 1.309519 9.803862 0.698890 29 6 0 0.347762 10.603961 0.104667 30 6 0 -0.780743 10.934336 0.846640 31 6 0 -0.903083 10.458047 2.140618 32 1 0 4.040056 11.808363 5.989537 33 1 0 0.808633 12.516225 3.463465 34 1 0 0.910412 7.951871 5.318867 35 1 0 -2.220274 8.954495 4.134135 36 1 0 -2.757324 7.022004 8.944656 37 1 0 -1.011396 6.827939 10.485234 38 1 0 0.658434 5.828161 11.986289 39 1 0 3.171066 4.943223 8.607397 40 1 0 1.476656 5.926530 7.098924 41 1 0 1.960044 8.709645 2.426723 42 1 0 0.479658 10.958594 -0.910261 43 1 0 -1.565126 11.557122 0.433547 44 1 0 -0.945416 11.045534 4.897701 45 1 0 -0.212810 10.060184 6.175665 46 1 0 -0.491380 6.482368 3.613409 47 1 0 -2.267339 6.499241 3.598984 48 1 0 -1.363683 7.424532 2.388682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901309 0.000000 3 F 8.727758 5.419667 0.000000 4 O 4.650523 4.243996 4.788994 0.000000 5 N 5.469981 3.870770 5.516360 2.841193 0.000000 6 N 5.987134 5.179904 6.101891 3.093813 1.352276 7 N 7.658942 5.284247 5.429945 4.457673 2.190518 8 N 2.553278 5.243191 7.423772 2.767258 4.371801 9 N 9.349233 12.643936 13.133786 8.985306 10.101137 10 C 7.263457 5.821258 6.005229 4.045563 2.083416 11 C 6.608232 3.979238 5.085915 3.773032 1.344493 12 C 4.096133 3.021656 5.801493 2.419225 1.447241 13 C 4.035517 2.884477 4.879122 1.403986 2.488304 14 C 2.848644 2.997894 5.891297 2.440963 3.846021 15 C 3.717917 3.810164 5.632484 2.952150 5.045031 16 C 1.733639 4.214211 7.179487 2.945300 4.277650 17 C 1.718207 6.316306 9.540634 4.987872 5.936341 18 C 2.539779 6.325481 8.793098 4.081118 5.338737 19 C 8.192121 11.532532 12.239933 7.956076 9.109622 20 C 3.986300 7.606285 9.485987 4.748456 6.030572 21 C 4.704664 8.678616 10.823550 6.058312 6.999698 22 C 6.078948 9.901296 11.615153 6.939423 7.898121 23 C 6.761040 10.172110 11.201811 6.741538 7.946235 24 C 6.292568 9.280092 9.915459 5.595346 7.106969 25 C 4.975547 7.967114 8.986397 4.466648 6.100537 26 C 5.264402 2.374255 3.622488 2.358113 2.978463 27 C 6.429222 3.622800 2.346776 2.645339 3.597774 28 C 7.599382 4.075310 1.344365 4.029645 4.598090 29 C 7.842211 3.614903 2.351115 4.943172 5.072138 30 C 6.921904 2.342384 3.607845 4.795066 4.651293 31 C 5.598062 1.354938 4.065018 3.684385 3.642017 32 H 8.062172 6.896141 6.635224 4.772979 3.124959 33 H 6.769887 3.354570 4.880923 4.250738 2.133448 34 H 4.132148 4.782658 5.735394 0.973935 3.229572 35 H 2.847943 2.274842 6.229915 3.357123 4.116335 36 H 2.454302 7.226868 10.619447 6.050476 6.861631 37 H 4.432622 8.681798 11.345514 6.559211 7.246054 38 H 6.777948 10.755526 12.654131 7.956358 8.735981 39 H 7.115113 9.725905 9.761117 5.784220 7.439069 40 H 4.914706 7.361640 7.994524 3.630601 5.624487 41 H 6.572140 4.511424 2.587417 2.246525 3.717196 42 H 8.876436 4.501170 2.595692 5.986491 6.034047 43 H 7.360605 2.554939 4.506250 5.764489 5.385259 44 H 4.132734 2.332680 6.142643 3.360177 2.075715 45 H 3.539767 3.866621 6.737526 2.711286 2.044953 46 H 4.209159 4.652935 5.518044 2.613268 5.167187 47 H 3.467955 4.386085 6.610221 3.937048 5.954476 48 H 4.613075 3.476562 4.914701 3.345784 5.238133 6 7 8 9 10 6 N 0.000000 7 N 2.261463 0.000000 8 N 4.466232 6.425706 0.000000 9 N 9.121516 11.215622 7.624749 0.000000 10 C 1.319995 1.359447 5.751657 9.905094 0.000000 11 C 2.203588 1.321104 5.646232 11.276819 2.087861 12 C 2.437091 3.601758 3.345005 9.962915 3.473979 13 C 3.301821 4.374557 2.956515 9.969665 4.273070 14 C 4.629207 5.867735 2.474664 10.037552 5.725443 15 C 5.747567 6.877149 3.182692 10.375797 6.759726 16 C 4.751678 6.433610 1.302751 8.885330 6.010568 17 C 6.074984 8.066825 2.305106 7.760348 7.393191 18 C 5.271913 7.377781 1.379615 6.862334 6.578156 19 C 8.198528 10.349245 6.482491 1.159766 9.067495 20 C 5.635693 7.863648 2.463299 5.387703 6.864516 21 C 6.519864 8.772209 3.726308 4.831162 7.710808 22 C 7.227545 9.482804 4.871042 3.508555 8.311793 23 C 7.152853 9.365863 5.079785 2.595325 8.141660 24 C 6.353967 8.517437 4.247515 3.509663 7.340200 25 C 5.544383 7.727279 2.868379 4.832451 6.661216 26 C 3.999062 4.278320 4.421840 11.311828 4.595094 27 C 4.340645 4.331129 5.189509 11.487348 4.670816 28 C 5.403918 4.863511 6.540628 12.802371 5.484524 29 C 6.097688 5.325434 7.210235 13.886282 6.163739 30 C 5.860444 5.278674 6.682727 13.750660 6.106322 31 C 4.879559 4.774172 5.351757 12.528563 5.370964 32 H 2.099124 2.151189 6.384246 9.621442 1.080774 33 H 3.231719 2.148384 6.121952 12.214580 3.147495 34 H 3.256492 5.001513 1.932117 8.131550 4.375965 35 H 5.106208 6.104001 3.316618 10.931435 6.142539 36 H 6.946114 8.964693 3.347770 7.718100 8.253502 37 H 6.884603 9.092738 4.065614 5.634822 8.101502 38 H 8.045764 10.285293 5.828024 3.490532 9.100108 39 H 6.616164 8.664751 4.887717 3.492529 7.479452 40 H 5.157382 7.224264 2.524985 5.646169 6.244471 41 H 4.131676 4.405255 4.940141 10.687100 4.474307 42 H 7.034109 6.032746 8.285020 14.889056 6.972178 43 H 6.659207 5.958268 7.441057 14.659653 6.880497 44 H 3.261412 3.970572 4.038106 10.876695 4.124710 45 H 2.518847 4.195183 2.735897 9.114687 3.753259 46 H 5.642709 6.904520 3.002820 9.652515 6.638766 47 H 6.654671 7.874600 3.486575 10.575668 7.730424 48 H 6.076146 6.861367 4.185280 11.332483 6.939868 11 12 13 14 15 11 C 0.000000 12 C 2.523184 0.000000 13 C 3.344092 1.553574 0.000000 14 C 4.760939 2.549618 1.563928 0.000000 15 C 5.838062 3.921390 2.560045 1.535499 0.000000 16 C 5.441922 2.967737 2.521329 1.506430 2.487554 17 C 7.219305 4.774288 4.810628 3.917157 4.684405 18 C 6.664609 4.354550 4.256975 3.669090 4.360127 19 C 10.322788 8.892166 8.890950 8.910238 9.277731 20 C 7.366799 5.318006 5.262207 4.931698 5.495548 21 C 8.335833 6.337955 6.492853 6.137826 6.787520 22 C 9.205742 7.409733 7.555132 7.334365 7.902884 23 C 9.208141 7.603479 7.589297 7.528734 7.943044 24 C 8.340149 6.779428 6.571123 6.589606 6.879572 25 C 7.376629 5.593969 5.323309 5.230125 5.568492 26 C 3.218011 2.512272 1.526229 2.538096 3.003974 27 C 3.600683 3.567071 2.532949 3.629389 3.682883 28 C 4.233957 4.701899 3.806374 4.779280 4.686138 29 C 4.540536 5.063656 4.350793 5.133901 5.127565 30 C 4.237534 4.383090 3.849046 4.427744 4.660417 31 C 3.580722 3.107885 2.563050 3.125082 3.626170 32 H 3.131380 4.460454 5.201287 6.634625 7.614144 33 H 1.080492 2.855939 3.535290 4.813857 5.836598 34 H 4.362604 2.651985 1.924597 2.492046 3.080526 35 H 4.876656 2.751116 2.166629 1.092187 2.154715 36 H 8.143666 5.732393 5.869671 4.953871 5.684334 37 H 8.574875 6.486885 6.781649 6.303534 7.067442 38 H 10.033867 8.262187 8.511606 8.263919 8.883467 39 H 8.592782 7.242759 6.915982 7.064995 7.216754 40 H 6.843228 5.127962 4.619964 4.608362 4.789640 41 H 3.903209 3.806466 2.724853 3.871306 3.833598 42 H 5.364094 6.108175 5.433637 6.185667 6.095658 43 H 4.894808 5.066201 4.698302 5.102223 5.373562 44 H 2.736760 1.090444 2.190115 2.809642 4.228243 45 H 3.309700 1.090353 2.180558 2.760711 4.197409 46 H 6.018500 4.219307 2.780696 2.169161 1.091990 47 H 6.795557 4.715996 3.511011 2.171879 1.092394 48 H 5.800341 4.242603 2.824483 2.173871 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226553 1.365977 0.000000 19 C 7.735206 6.613924 5.702572 0.000000 20 C 3.596523 2.537552 1.474719 4.227937 0.000000 21 C 4.717017 3.034916 2.503584 3.719721 1.400150 22 C 5.972965 4.411729 3.775514 2.453585 2.420844 23 C 6.316592 5.202918 4.267021 1.435559 2.792378 24 C 5.538253 4.939195 3.764723 2.454072 2.420858 25 C 4.155576 3.756529 2.486776 3.720504 1.399737 26 C 3.866652 6.243231 5.749513 10.262166 6.751183 27 C 4.882679 7.241960 6.556989 10.503411 7.366984 28 C 6.138413 8.535688 7.911018 11.839691 8.748589 29 C 6.585720 8.991200 8.552337 12.884094 9.541170 30 C 5.873872 8.213110 7.955506 12.697059 9.080813 31 C 4.527309 6.847202 6.598130 11.453649 7.747849 32 H 6.805515 8.010041 7.106788 8.879085 7.183974 33 H 5.698589 7.611072 7.192402 11.229554 8.046694 34 H 2.457995 4.200543 3.180670 7.074532 3.776403 35 H 2.119973 4.266773 4.328920 9.790700 5.699053 36 H 3.489975 1.079760 2.208546 6.611126 2.939745 37 H 4.822920 2.753635 2.729097 4.584916 2.160948 38 H 6.859824 5.077505 4.648853 2.674866 3.403756 39 H 6.179735 5.875614 4.633382 2.675710 3.403873 40 H 3.777915 4.022715 2.686178 4.594108 2.150688 41 H 4.904844 7.145283 6.286181 9.746251 6.909191 42 H 7.651004 10.059060 9.630257 13.902981 10.613171 43 H 6.517151 8.771421 8.654374 13.588071 9.854714 44 H 3.358131 5.097181 4.952406 9.789434 6.060394 45 H 2.577504 3.928804 3.507338 8.030902 4.422315 46 H 2.771889 4.806983 4.203454 8.591522 5.103871 47 H 2.697689 4.501468 4.416810 9.467928 5.611504 48 H 3.440302 5.716713 5.412933 10.250639 6.539040 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407678 1.399588 0.000000 24 C 2.788822 2.426243 1.399030 0.000000 25 C 2.414121 2.788950 2.407742 1.386148 0.000000 26 C 8.007243 9.044307 9.000837 7.907624 6.704971 27 C 8.681586 9.584492 9.342049 8.136428 7.060604 28 C 10.064794 10.967909 10.702873 9.477218 8.425682 29 C 10.819781 11.822572 11.684512 10.514415 9.381424 30 C 10.294180 11.397404 11.421856 10.345853 9.123396 31 C 8.937430 10.064989 10.149413 9.123900 7.869144 32 H 7.940683 8.373253 8.097946 7.350134 6.862951 33 H 9.044957 10.002121 10.062566 9.176190 8.129531 34 H 5.095248 5.981323 5.821047 4.711702 3.530139 35 H 6.793304 8.061509 8.386115 7.534900 6.162524 36 H 2.942434 4.261696 5.272131 5.280896 4.280836 37 H 1.084442 2.133528 3.385784 3.873022 3.401678 38 H 2.147058 1.083877 2.157190 3.407918 3.872799 39 H 3.872794 3.408038 2.156645 1.083980 2.147721 40 H 3.395356 3.872503 3.390966 2.142663 1.083569 41 H 8.242524 9.030515 8.656111 7.397754 6.423739 42 H 11.897848 12.889528 12.723540 11.533845 10.422730 43 H 11.020967 12.176357 12.284255 11.254683 9.999517 44 H 6.997816 8.150187 8.470679 7.718312 6.494047 45 H 5.340825 6.428836 6.724988 6.024245 4.850916 46 H 6.462606 7.449629 7.320052 6.160166 4.928745 47 H 6.816896 7.974186 8.116969 7.144227 5.828034 48 H 7.844585 8.946735 8.938852 7.825373 6.543231 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405836 1.385358 0.000000 29 C 2.824980 2.428794 1.385003 0.000000 30 C 2.442931 2.786008 2.380965 1.390394 0.000000 31 C 1.394849 2.378987 2.720688 2.393951 1.384268 32 H 5.566443 5.501090 6.282101 7.050908 7.103056 33 H 3.044235 3.530318 3.905211 3.892387 3.446194 34 H 3.197007 3.608886 4.993330 5.876907 5.635239 35 H 2.757826 4.039586 4.998177 5.054915 4.098737 36 H 7.296817 8.317102 9.605759 10.030821 9.208207 37 H 8.305155 9.120120 10.488817 11.129323 10.479417 38 H 10.015604 10.600557 11.984803 12.809283 12.338397 39 H 8.135178 8.179675 9.467611 10.597708 10.570694 40 H 5.900427 6.141331 7.484789 8.489546 8.322561 41 H 2.145858 1.081633 2.146136 3.402915 3.867535 42 H 3.907954 3.404621 2.147426 1.083162 2.162383 43 H 3.410008 3.868916 3.377560 2.162365 1.083404 44 H 2.750482 3.989952 4.925088 4.984022 4.055931 45 H 3.461267 4.469406 5.690188 6.121025 5.430027 46 H 3.332434 3.678796 4.771790 5.477496 5.249644 47 H 4.010737 4.743553 5.667890 5.991472 5.427286 48 H 2.669054 3.205996 3.957602 4.272533 3.877685 31 32 33 34 35 31 C 0.000000 32 H 6.408756 0.000000 33 H 2.985965 4.162236 0.000000 34 H 4.435194 5.011687 4.928104 0.000000 35 H 2.823079 7.125926 4.723346 3.494287 0.000000 36 H 7.844714 8.823057 8.540841 5.240543 5.211915 37 H 9.100661 8.398398 9.218153 5.625648 6.805886 38 H 10.991425 9.119168 10.834726 7.002011 8.928452 39 H 9.425031 7.398546 9.454707 4.997694 8.072604 40 H 7.126191 6.511353 7.555587 2.755221 5.623686 41 H 3.366937 5.159666 4.109822 3.168666 4.522198 42 H 3.386795 7.810618 4.654451 6.930221 6.062341 43 H 2.135499 7.896215 3.966738 6.556864 4.571349 44 H 2.819298 5.160325 2.701232 3.632111 2.565295 45 H 4.112952 4.601918 3.798883 2.537856 3.069251 46 H 4.259652 7.385535 6.174136 2.651990 3.061314 47 H 4.433980 8.583982 6.758999 3.894385 2.513339 48 H 3.078295 7.834828 5.639100 3.746408 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336516 0.000000 38 H 4.726965 2.457856 0.000000 39 H 6.291335 4.956957 4.302715 0.000000 40 H 4.746934 4.297679 4.956360 2.472531 0.000000 41 H 8.221019 8.792604 10.068885 7.338477 5.459749 42 H 11.094782 12.212406 13.880717 11.576449 9.511189 43 H 9.717386 11.122418 13.085528 11.531999 9.240305 44 H 5.987457 7.000927 8.946586 8.242904 6.075855 45 H 4.834501 5.445873 7.241025 6.599033 4.560022 46 H 5.817895 6.900132 8.476744 6.381410 4.041155 47 H 5.393475 7.007558 8.908276 7.555239 5.157041 48 H 6.714541 8.126142 9.937375 8.086610 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950525 2.518968 0.000000 44 H 4.472563 5.980871 4.535905 0.000000 45 H 4.538703 7.176141 6.086172 1.772235 0.000000 46 H 3.518305 6.437632 6.084207 4.762147 4.409481 47 H 4.912316 6.911231 6.007932 4.909473 4.851874 48 H 3.563723 5.174024 4.576180 4.425130 4.755250 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774413 1.771324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729828 0.0655349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5185156919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4760608974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000129 -0.000006 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1365 733. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001628 0.000002929 0.000000565 2 9 -0.000001189 -0.000001391 0.000000797 3 9 -0.000001630 -0.000000243 -0.000001475 4 8 0.000000221 -0.000000113 -0.000007177 5 7 -0.000000566 -0.000003552 0.000000657 6 7 -0.000002037 -0.000000724 -0.000001405 7 7 0.000006137 -0.000001884 -0.000006189 8 7 -0.000004828 0.000001485 0.000000447 9 7 -0.000006855 0.000000072 -0.000007090 10 6 -0.000003899 -0.000001430 0.000001589 11 6 -0.000002161 -0.000001030 0.000007550 12 6 0.000008173 0.000003495 -0.000001708 13 6 -0.000002830 -0.000002092 0.000003822 14 6 0.000005732 0.000003711 -0.000000163 15 6 -0.000001154 -0.000000552 -0.000000988 16 6 0.000000200 -0.000000667 -0.000000186 17 6 0.000002470 0.000001078 -0.000000839 18 6 0.000000902 -0.000002915 0.000004170 19 6 0.000014636 -0.000012256 0.000010878 20 6 0.000000711 0.000000350 0.000000773 21 6 0.000003158 -0.000002509 -0.000002184 22 6 -0.000006310 0.000003707 -0.000002561 23 6 -0.000003069 0.000001600 -0.000003331 24 6 -0.000001910 0.000000638 -0.000007825 25 6 -0.000001248 -0.000000463 0.000001467 26 6 0.000001178 -0.000002272 0.000001460 27 6 -0.000001548 -0.000002468 0.000002608 28 6 -0.000001617 0.000001145 -0.000000209 29 6 -0.000000005 -0.000000162 -0.000000348 30 6 0.000000287 0.000001327 0.000001905 31 6 0.000001927 0.000005134 0.000003332 32 1 0.000002961 -0.000002150 -0.000000298 33 1 0.000001068 0.000001700 -0.000000478 34 1 -0.000002233 0.000001272 -0.000000012 35 1 -0.000001692 0.000005629 -0.000000514 36 1 0.000000492 0.000002088 -0.000001895 37 1 0.000000899 -0.000000381 0.000001234 38 1 0.000001345 -0.000001997 0.000000953 39 1 0.000000638 -0.000003497 -0.000000914 40 1 -0.000000135 -0.000002083 -0.000000228 41 1 -0.000001275 -0.000000775 0.000000030 42 1 -0.000000802 0.000000727 0.000000142 43 1 -0.000000574 0.000002061 0.000001358 44 1 0.000002183 0.000003047 0.000000766 45 1 0.000001966 0.000000280 0.000001408 46 1 -0.000002423 0.000002579 0.000000214 47 1 -0.000002327 0.000000492 0.000000838 48 1 -0.000001341 0.000001059 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014636 RMS 0.000003173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012600 RMS 0.000001950 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= 2.62D-09 DEPred=-4.01D-11 R=-6.54D+01 Trust test=-6.54D+01 RLast= 4.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00268 0.00356 0.00450 0.00728 Eigenvalues --- 0.00858 0.01086 0.01171 0.01406 0.01670 Eigenvalues --- 0.01826 0.01974 0.02022 0.02048 0.02129 Eigenvalues --- 0.02152 0.02167 0.02179 0.02188 0.02217 Eigenvalues --- 0.02223 0.02226 0.02236 0.02239 0.02249 Eigenvalues --- 0.02268 0.02287 0.02312 0.02352 0.02464 Eigenvalues --- 0.02505 0.03283 0.03603 0.04380 0.04688 Eigenvalues --- 0.04973 0.05087 0.05364 0.05520 0.05621 Eigenvalues --- 0.05763 0.06100 0.06560 0.06924 0.07390 Eigenvalues --- 0.08048 0.08317 0.08956 0.09210 0.11643 Eigenvalues --- 0.12641 0.14857 0.15281 0.15422 0.15786 Eigenvalues --- 0.15931 0.15979 0.15996 0.16002 0.16007 Eigenvalues --- 0.16020 0.16048 0.16377 0.17209 0.18263 Eigenvalues --- 0.18970 0.20365 0.21466 0.21907 0.22094 Eigenvalues --- 0.22534 0.22831 0.23006 0.23309 0.23597 Eigenvalues --- 0.24226 0.24520 0.24749 0.24919 0.25028 Eigenvalues --- 0.25338 0.25518 0.25709 0.26551 0.26970 Eigenvalues --- 0.28829 0.29443 0.30004 0.30576 0.31863 Eigenvalues --- 0.32914 0.33996 0.34358 0.34576 0.34603 Eigenvalues --- 0.34655 0.34791 0.35129 0.35386 0.35457 Eigenvalues --- 0.35515 0.35521 0.35592 0.35613 0.35661 Eigenvalues --- 0.35713 0.36032 0.36342 0.37408 0.37671 Eigenvalues --- 0.38419 0.40222 0.40747 0.41134 0.42624 Eigenvalues --- 0.43401 0.43744 0.45298 0.45841 0.46017 Eigenvalues --- 0.46965 0.47198 0.47429 0.47916 0.48241 Eigenvalues --- 0.48689 0.49557 0.50937 0.50967 0.52406 Eigenvalues --- 0.52944 0.53776 0.55369 0.58360 0.60842 Eigenvalues --- 0.66752 0.67192 1.27860 Eigenvalue 1 is 7.35D-05 Eigenvector: D76 D75 D74 D73 D63 1 0.31404 0.31030 0.30101 0.29727 -0.28264 D65 D67 D64 D66 D68 1 -0.27791 -0.27164 -0.21755 -0.21282 -0.20655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.73614271D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01063 0.59347 0.19545 0.03489 0.16556 Iteration 1 RMS(Cart)= 0.00011143 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 -0.00001 -0.00001 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 -0.00001 0.00000 -0.00001 2.54072 R9 2.73489 -0.00001 -0.00003 0.00000 -0.00003 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95540 -0.00001 -0.00002 0.00000 -0.00002 2.95538 R22 2.88416 -0.00001 -0.00001 0.00000 -0.00001 2.88414 R23 2.90167 0.00000 0.00001 0.00000 0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06393 0.00000 0.00001 0.00000 0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71281 0.00001 0.00003 0.00000 0.00003 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 -0.00001 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64378 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 1.86168 0.00000 -0.00002 0.00000 -0.00002 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 -0.00001 0.00000 -0.00001 1.78562 A8 1.95792 0.00000 0.00001 0.00000 0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14432 0.00000 0.00001 0.00000 0.00001 2.14433 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95454 0.00001 0.00002 0.00000 0.00002 1.95455 A16 1.90155 0.00000 -0.00002 0.00000 -0.00002 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91398 0.00000 0.00001 0.00000 0.00001 1.91399 A22 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A23 1.86925 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90791 0.00000 0.00002 0.00000 0.00002 1.90793 A26 1.92744 0.00000 -0.00003 0.00000 -0.00003 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92672 0.00000 -0.00001 0.00000 -0.00001 1.92672 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90246 0.00000 0.00001 0.00000 0.00001 1.90248 A32 1.88983 0.00000 0.00001 0.00000 0.00001 1.88983 A33 1.92243 0.00000 -0.00002 0.00000 -0.00002 1.92241 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92577 A35 1.92864 0.00000 0.00001 0.00000 0.00001 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00001 0.00000 0.00001 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14565 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92596 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11010 0.00000 -0.00002 0.00000 -0.00002 2.11008 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99295 -0.00001 -0.00002 0.00000 -0.00002 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00001 2.08173 A47 2.20847 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07928 0.00000 -0.00001 0.00000 -0.00001 2.07927 A51 2.10638 0.00000 0.00001 0.00000 0.00001 2.10638 A52 2.10006 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00001 0.00000 0.00001 2.09955 A56 2.09548 0.00000 -0.00001 0.00000 -0.00001 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09323 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09527 0.00000 -0.00001 0.00000 -0.00001 2.09526 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10623 0.00000 0.00001 0.00000 0.00001 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04390 0.00000 0.00001 0.00000 0.00001 2.04390 A69 2.09309 0.00000 -0.00001 0.00000 -0.00001 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00001 0.00000 0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 -0.00001 0.00000 -0.00001 2.07595 A74 2.13794 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14119 A85 3.14222 0.00000 0.00003 0.00000 0.00003 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12782 0.00000 0.00004 0.00000 0.00004 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11272 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25627 0.00000 -0.00001 0.00000 -0.00001 1.25626 D6 -0.85777 0.00000 -0.00002 0.00000 -0.00003 -0.85780 D7 -2.95841 0.00000 0.00001 0.00000 0.00001 -2.95840 D8 0.00534 0.00000 -0.00002 0.00000 -0.00002 0.00532 D9 3.08614 0.00000 -0.00001 0.00000 0.00000 3.08613 D10 -0.00651 0.00000 0.00004 0.00000 0.00004 -0.00647 D11 -3.14116 0.00000 0.00002 0.00000 0.00002 -3.14114 D12 -3.08077 0.00000 0.00003 0.00000 0.00002 -3.08074 D13 0.06777 0.00000 0.00001 0.00000 0.00001 0.06777 D14 -1.58731 0.00000 0.00002 0.00001 0.00003 -1.58728 D15 2.55412 0.00000 0.00001 0.00001 0.00002 2.55414 D16 0.51004 0.00000 0.00002 0.00001 0.00003 0.51007 D17 1.48027 0.00000 0.00003 0.00001 0.00004 1.48031 D18 -0.66149 0.00000 0.00002 0.00001 0.00003 -0.66145 D19 -2.70557 0.00000 0.00003 0.00001 0.00004 -2.70552 D20 -0.00264 0.00000 -0.00001 0.00000 -0.00001 -0.00265 D21 3.13201 0.00000 0.00001 0.00000 0.00001 3.13201 D22 -0.00108 0.00000 0.00003 0.00000 0.00003 -0.00105 D23 -3.13560 0.00000 0.00001 0.00000 0.00001 -3.13558 D24 0.00450 0.00000 -0.00004 0.00000 -0.00004 0.00446 D25 3.13882 0.00000 -0.00002 0.00000 -0.00002 3.13880 D26 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13600 0.00000 -0.00003 0.00000 -0.00004 -3.13604 D28 0.01505 0.00000 0.00000 0.00000 0.00000 0.01504 D29 -3.13659 0.00000 0.00001 0.00000 0.00001 -3.13658 D30 0.94786 0.00000 0.00000 0.00000 0.00000 0.94786 D31 3.07039 0.00000 0.00002 0.00000 0.00002 3.07041 D32 -1.09655 0.00000 -0.00001 0.00000 0.00000 -1.09655 D33 3.07286 0.00000 -0.00001 0.00000 -0.00001 3.07285 D34 -1.08780 0.00000 0.00001 0.00000 0.00001 -1.08778 D35 1.02845 0.00000 -0.00001 0.00000 -0.00001 1.02844 D36 -1.11508 0.00000 -0.00001 0.00000 0.00000 -1.11508 D37 1.00745 0.00000 0.00001 0.00000 0.00002 1.00747 D38 3.12369 0.00000 -0.00001 0.00000 -0.00001 3.12369 D39 -1.04023 0.00000 0.00002 0.00000 0.00002 -1.04021 D40 1.09152 0.00000 0.00001 0.00000 0.00002 1.09154 D41 -3.12862 0.00000 0.00001 0.00000 0.00001 -3.12861 D42 3.12969 0.00000 0.00000 0.00000 0.00000 3.12968 D43 -1.02174 0.00000 -0.00001 0.00000 -0.00001 -1.02175 D44 1.04130 0.00000 -0.00001 0.00000 -0.00001 1.04129 D45 1.02523 0.00000 -0.00001 0.00000 -0.00001 1.02523 D46 -3.12619 0.00000 -0.00001 0.00000 -0.00001 -3.12621 D47 -1.06315 0.00000 -0.00002 0.00000 -0.00002 -1.06316 D48 -0.02987 0.00000 0.00011 0.00000 0.00011 -0.02976 D49 -3.13893 0.00000 0.00005 0.00000 0.00005 -3.13888 D50 2.04257 0.00000 0.00013 0.00000 0.00013 2.04270 D51 -1.06649 0.00000 0.00007 0.00000 0.00007 -1.06642 D52 -2.13176 0.00000 0.00013 0.00000 0.00013 -2.13163 D53 1.04236 0.00000 0.00006 0.00000 0.00006 1.04243 D54 1.00621 0.00000 -0.00009 0.00000 -0.00009 1.00612 D55 3.10296 0.00000 -0.00010 0.00000 -0.00010 3.10286 D56 -1.08927 0.00000 -0.00008 0.00000 -0.00008 -1.08935 D57 -1.13235 0.00000 -0.00008 0.00000 -0.00008 -1.13243 D58 0.96440 0.00000 -0.00009 0.00000 -0.00009 0.96431 D59 3.05536 0.00000 -0.00007 0.00000 -0.00007 3.05529 D60 3.08415 0.00000 -0.00010 0.00000 -0.00010 3.08406 D61 -1.10228 0.00000 -0.00011 0.00000 -0.00011 -1.10239 D62 0.98867 0.00000 -0.00009 0.00000 -0.00009 0.98859 D63 2.36925 0.00000 -0.00007 0.00000 -0.00007 2.36919 D64 -0.78757 0.00000 -0.00003 0.00001 -0.00002 -0.78760 D65 -1.76528 0.00000 -0.00007 0.00000 -0.00007 -1.76534 D66 1.36108 0.00000 -0.00003 0.00001 -0.00002 1.36106 D67 0.30922 0.00000 -0.00005 0.00000 -0.00005 0.30917 D68 -2.84761 0.00000 -0.00001 0.00001 0.00000 -2.84761 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13785 0.00000 -0.00001 0.00000 -0.00001 3.13784 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 -0.00001 0.00000 -0.00001 -0.02657 D73 2.83223 0.00000 -0.00004 -0.00001 -0.00005 2.83219 D74 -0.30733 0.00000 -0.00006 -0.00001 -0.00007 -0.30739 D75 -0.32077 0.00000 -0.00003 -0.00001 -0.00003 -0.32080 D76 2.82286 0.00000 -0.00004 -0.00001 -0.00005 2.82281 D77 3.13214 0.00000 -0.00003 0.00000 -0.00003 3.13210 D78 -0.02832 0.00000 -0.00002 0.00000 -0.00002 -0.02834 D79 -0.01148 0.00000 -0.00001 0.00000 -0.00001 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13578 0.00000 0.00004 0.00000 0.00004 -3.13574 D82 -0.00038 0.00000 0.00001 0.00000 0.00001 -0.00037 D83 0.00781 0.00000 0.00002 0.00000 0.00002 0.00783 D84 -3.13998 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13911 0.00000 0.00002 0.00000 0.00002 3.13913 D87 -3.11570 0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01612 0.00000 0.00001 0.00000 0.00001 0.01613 D89 3.13828 0.00000 0.00008 0.00000 0.00008 3.13836 D90 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D91 0.00644 0.00000 0.00005 0.00000 0.00005 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14129 0.00000 -0.00007 0.00000 -0.00007 3.14122 D94 0.00265 0.00000 -0.00005 0.00000 -0.00005 0.00261 D95 -0.00428 0.00000 -0.00002 0.00000 -0.00002 -0.00429 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13540 0.00000 0.00002 0.00000 0.00002 -3.13538 D99 3.13861 0.00000 -0.00003 0.00000 -0.00003 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10922 0.00000 -0.00006 0.00000 -0.00006 -3.10928 D102 0.02673 0.00000 -0.00004 0.00000 -0.00004 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13754 0.00000 0.00002 0.00000 0.00002 3.13756 D105 -0.02268 0.00000 -0.00003 0.00000 -0.00003 -0.02271 D106 3.10812 0.00000 0.00005 0.00000 0.00005 3.10817 D107 -3.13271 0.00000 -0.00009 0.00000 -0.00009 -3.13280 D108 -0.00191 0.00000 -0.00001 0.00000 -0.00001 -0.00192 D109 3.13942 0.00000 0.00002 0.00000 0.00002 3.13943 D110 -0.00023 0.00000 0.00001 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13614 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14055 0.00000 -0.00002 0.00000 -0.00002 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00091 0.00000 -0.00001 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00001 0.00000 0.00001 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14116 0.00000 0.00002 0.00000 0.00002 3.14118 D119 -3.14023 0.00000 -0.00002 0.00000 -0.00002 -3.14024 D120 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 D121 3.13179 0.00000 0.00009 0.00000 0.00009 3.13188 D122 0.00080 0.00000 0.00001 0.00000 0.00001 0.00082 D123 -0.00876 0.00000 0.00006 0.00000 0.00006 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000547 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-2.636317D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992637 7.926543 6.675247 2 9 0 -2.011090 10.810910 2.836056 3 9 0 2.407495 9.475472 -0.003928 4 8 0 1.073053 8.394032 4.466425 5 7 0 1.118122 11.166426 5.086359 6 7 0 2.147282 10.903177 5.923116 7 7 0 2.707411 12.541316 4.468128 8 7 0 -0.510645 7.358257 6.485546 9 7 0 3.788865 4.284087 11.981124 10 6 0 3.071322 11.752175 5.513561 11 6 0 1.472494 12.138294 4.227554 12 6 0 -0.105278 10.395410 5.143718 13 6 0 -0.064984 9.168797 4.191143 14 6 0 -1.364832 8.317873 4.370490 15 6 0 -1.371793 7.102349 3.432286 16 6 0 -1.498397 7.858202 5.798845 17 6 0 -2.208895 7.235808 8.039385 18 6 0 -0.890380 7.007819 7.764740 19 6 0 2.997774 4.746607 11.270280 20 6 0 0.110312 6.430655 8.681418 21 6 0 -0.108021 6.400590 10.064111 22 6 0 0.833013 5.846142 10.916711 23 6 0 2.017878 5.318566 10.390767 24 6 0 2.251877 5.351257 9.011827 25 6 0 1.301468 5.904519 8.168008 26 6 0 0.059989 9.653246 2.749254 27 6 0 1.185429 9.328298 1.994140 28 6 0 1.309449 9.803713 0.698832 29 6 0 0.347714 10.603850 0.104627 30 6 0 -0.780733 10.934327 0.846645 31 6 0 -0.903037 10.458093 2.140645 32 1 0 4.039969 11.808515 5.989612 33 1 0 0.808515 12.516366 3.463577 34 1 0 0.910459 7.951930 5.318868 35 1 0 -2.220219 8.954515 4.134092 36 1 0 -2.757283 7.022091 8.944632 37 1 0 -1.011291 6.828116 10.485229 38 1 0 0.658488 5.828281 11.986298 39 1 0 3.171002 4.943004 8.607407 40 1 0 1.476646 5.926378 7.098916 41 1 0 1.959992 8.709515 2.426678 42 1 0 0.479576 10.958422 -0.910326 43 1 0 -1.565111 11.557129 0.433564 44 1 0 -0.945441 11.045546 4.897714 45 1 0 -0.212826 10.060199 6.175678 46 1 0 -0.491227 6.482461 3.613340 47 1 0 -2.267187 6.499183 3.598983 48 1 0 -1.363648 7.424543 2.388638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901264 0.000000 3 F 8.727657 5.419668 0.000000 4 O 4.650513 4.243977 4.788978 0.000000 5 N 5.469895 3.870687 5.516596 2.841218 0.000000 6 N 5.987054 5.179817 6.102124 3.093821 1.352270 7 N 7.658854 5.284147 5.430344 4.457700 2.190518 8 N 2.553276 5.243179 7.423706 2.767269 4.371814 9 N 9.349256 12.644016 13.133931 8.985431 10.101349 10 C 7.263372 5.821161 6.005558 4.045578 2.083409 11 C 6.608135 3.979142 5.086285 3.773077 1.344490 12 C 4.096063 3.021599 5.801601 2.419236 1.447226 13 C 4.035482 2.884462 4.879122 1.403984 2.488307 14 C 2.848648 2.997894 5.891182 2.440960 3.846008 15 C 3.717960 3.810199 5.632255 2.952144 5.045032 16 C 1.733639 4.214197 7.179397 2.945304 4.277635 17 C 1.718208 6.316258 9.540547 4.987856 5.936258 18 C 2.539790 6.325458 8.793037 4.081119 5.338710 19 C 8.192152 11.532590 12.240032 7.956174 9.109778 20 C 3.986314 7.606263 9.485947 4.748461 6.030561 21 C 4.704673 8.678558 10.823499 6.058286 6.999617 22 C 6.078954 9.901254 11.615137 6.939420 7.898083 23 C 6.761057 10.172122 11.201846 6.741588 7.946306 24 C 6.292585 9.280131 9.915503 5.595425 7.107101 25 C 4.975566 7.967147 8.986409 4.466717 6.100643 26 C 5.264356 2.374255 3.622486 2.358091 2.978492 27 C 6.429146 3.622802 2.346781 2.645312 3.597924 28 C 7.599292 4.075310 1.344366 4.029620 4.598258 29 C 7.842127 3.614904 2.351110 4.943146 5.072245 30 C 6.921841 2.342385 3.607843 4.795042 4.651310 31 C 5.598016 1.354938 4.065017 3.684363 3.641984 32 H 8.062093 6.896045 6.635555 4.772985 3.124953 33 H 6.769790 3.354480 4.881329 4.250803 2.133451 34 H 4.132139 4.782632 5.735369 0.973935 3.229577 35 H 2.847950 2.274827 6.229796 3.357116 4.116295 36 H 2.454289 7.226801 10.619357 6.050457 6.861526 37 H 4.432633 8.681710 11.345440 6.559160 7.245904 38 H 6.777956 10.755472 12.654113 7.956346 8.735916 39 H 7.115138 9.725990 9.761214 5.784351 7.439293 40 H 4.914738 7.361721 7.994557 3.630732 5.624680 41 H 6.572055 4.511423 2.587431 2.246499 3.717399 42 H 8.876343 4.501173 2.595683 5.986465 6.034173 43 H 7.360543 2.554938 4.506250 5.764465 5.385247 44 H 4.132652 2.332615 6.142753 3.360187 2.075691 45 H 3.539690 3.866573 6.737620 2.711299 2.044939 46 H 4.209240 4.652916 5.517729 2.613203 5.167138 47 H 3.468002 4.386187 6.609986 3.937018 5.954474 48 H 4.613093 3.476614 4.914489 3.345836 5.238184 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466247 6.425726 0.000000 9 N 9.121765 11.215903 7.624807 0.000000 10 C 1.319993 1.359449 5.751674 9.905382 0.000000 11 C 2.203585 1.321106 5.646248 11.277056 2.087858 12 C 2.437071 3.601742 3.345014 9.963068 3.473957 13 C 3.301807 4.374560 2.956511 9.969772 4.273060 14 C 4.629189 5.867722 2.474664 10.037618 5.725426 15 C 5.747557 6.877152 3.182681 10.375819 6.759723 16 C 4.751663 6.433598 1.302750 8.885382 6.010553 17 C 6.074905 8.066743 2.305095 7.760354 7.393108 18 C 5.271886 7.377759 1.379617 6.862357 6.578131 19 C 8.198711 10.349448 6.482546 1.159762 9.067702 20 C 5.635684 7.863645 2.463308 5.387724 6.864509 21 C 6.519779 8.772126 3.726307 4.831174 7.710719 22 C 7.227510 9.482771 4.871051 3.508568 8.311756 23 C 7.152938 9.365960 5.079814 2.595338 8.141757 24 C 6.354124 8.517608 4.247549 3.509688 7.340375 25 C 5.544504 7.727409 2.868412 4.832473 6.661348 26 C 3.999065 4.278354 4.421818 11.311932 4.595108 27 C 4.340767 4.331342 5.189457 11.487463 4.670984 28 C 5.404066 4.863780 6.540570 12.802495 5.484734 29 C 6.097775 5.325607 7.210186 13.886399 6.163867 30 C 5.860444 5.278702 6.682696 13.750765 6.106333 31 C 4.879512 4.774131 5.351740 12.528660 5.370916 32 H 2.099124 2.151191 6.384264 9.621761 1.080776 33 H 3.231719 2.148383 6.121974 12.214807 3.147493 34 H 3.256487 5.001525 1.932129 8.131663 4.375968 35 H 5.106169 6.103954 3.316628 10.931509 6.142495 36 H 6.946016 8.964586 3.347759 7.718096 8.253398 37 H 6.884444 9.092573 4.065606 5.634828 8.101331 38 H 8.045698 10.285223 5.828033 3.490533 9.100035 39 H 6.616425 8.665038 4.887767 3.492548 7.479749 40 H 5.157595 7.224488 2.525040 5.646187 6.244698 41 H 4.131865 4.405547 4.940076 10.687218 4.474559 42 H 7.034219 6.032957 8.284965 14.889178 6.972339 43 H 6.659182 5.958252 7.441029 14.659752 6.880473 44 H 3.261389 3.970542 4.038113 10.876841 4.124679 45 H 2.518831 4.195170 2.735910 9.114835 3.753240 46 H 5.642653 6.904467 3.002826 9.652556 6.638711 47 H 6.654645 7.874605 3.486502 10.575571 7.730408 48 H 6.076188 6.861425 4.185292 11.332548 6.939921 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344111 1.553577 0.000000 14 C 4.760931 2.549611 1.563918 0.000000 15 C 5.838078 3.921391 2.560043 1.535504 0.000000 16 C 5.441906 2.967726 2.521317 1.506432 2.487558 17 C 7.219214 4.774220 4.810589 3.917154 4.684433 18 C 6.664581 4.354528 4.256959 3.669098 4.360143 19 C 10.322960 8.892281 8.891032 8.910296 9.277757 20 C 7.366790 5.317996 5.262197 4.931708 5.495561 21 C 8.335746 6.337891 6.492810 6.137823 6.787539 22 C 9.205701 7.409702 7.555111 7.334371 7.902901 23 C 9.208220 7.603529 7.589330 7.528765 7.943060 24 C 8.340298 6.779522 6.571183 6.589643 6.879577 25 C 7.376746 5.594047 5.323360 5.230160 5.568499 26 C 3.218075 2.512285 1.526221 2.538058 3.003932 27 C 3.600920 3.567141 2.532943 3.629302 3.682730 28 C 4.234233 4.701975 3.806366 4.779181 4.685957 29 C 4.540724 5.063703 4.350782 5.133818 5.127428 30 C 4.237584 4.383093 3.849033 4.427695 4.660359 31 C 3.580700 3.107861 2.563037 3.125060 3.626166 32 H 3.131378 4.460434 5.201273 6.634607 7.614136 33 H 1.080494 2.855932 3.535332 4.813862 5.836635 34 H 4.362625 2.651979 1.924583 2.492044 3.080528 35 H 4.876609 2.751091 2.166613 1.092193 2.154734 36 H 8.143547 5.732308 5.869623 4.953862 5.684363 37 H 8.574711 6.486770 6.781578 6.303522 7.067472 38 H 10.033792 8.262137 8.511575 8.263923 8.883491 39 H 8.593035 7.242919 6.916092 7.065055 7.216760 40 H 6.843438 5.128112 4.620071 4.608422 4.789644 41 H 3.903502 3.806558 2.724849 3.871206 3.833408 42 H 5.364308 6.108231 5.433626 6.185577 6.095502 43 H 4.894809 5.066187 4.698287 5.102183 5.373525 44 H 2.736718 1.090445 2.190121 2.809636 4.228245 45 H 3.309678 1.090355 2.180558 2.760710 4.197413 46 H 6.018464 4.219263 2.780637 2.169147 1.091988 47 H 6.795579 4.715999 3.511010 2.171889 1.092396 48 H 5.800411 4.242642 2.824531 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717020 3.034926 2.503582 3.719740 1.400148 22 C 5.972974 4.411732 3.775513 2.453605 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792386 24 C 5.538283 4.939197 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866621 6.243182 5.749485 10.262240 6.751162 27 C 4.882611 7.241888 6.556938 10.503489 7.366947 28 C 6.138334 8.535608 7.910962 11.839775 8.748550 29 C 6.585653 8.991125 8.552288 12.884173 9.541135 30 C 5.873829 8.213050 7.955471 12.697132 9.080787 31 C 4.527286 6.847154 6.598105 11.453717 7.747828 32 H 6.805503 8.009963 7.106765 8.879312 7.183968 33 H 5.698580 7.610984 7.192381 11.229721 8.046691 34 H 2.457998 4.200526 3.180669 7.074622 3.776408 35 H 2.119984 4.266778 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822918 2.753656 2.729097 4.584930 2.160949 38 H 6.859833 5.077513 4.648856 2.674876 3.403761 39 H 6.179781 5.875619 4.633397 2.675720 3.403881 40 H 3.777964 4.022723 2.686196 4.594123 2.150692 41 H 4.904763 7.145202 6.286119 9.746329 6.909145 42 H 7.650930 10.058979 9.630203 13.903062 10.613133 43 H 6.517112 8.771362 8.654341 13.588140 9.854688 44 H 3.358119 5.097108 4.952384 9.789545 6.060384 45 H 2.577497 3.928725 3.507310 8.031015 4.422301 46 H 2.771910 4.807056 4.203504 8.591568 5.103915 47 H 2.697659 4.501465 4.416768 9.467847 5.611447 48 H 3.440310 5.716731 5.412958 10.250703 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007192 9.044278 9.000861 7.907673 6.705007 27 C 8.681528 9.584461 9.342070 8.136467 7.060622 28 C 10.064736 10.967881 10.702897 9.477258 8.425697 29 C 10.819723 11.822540 11.684534 10.514455 9.381443 30 C 10.294124 11.397369 11.421876 10.345897 9.123425 31 C 8.937376 10.064954 10.149433 9.123946 7.869179 32 H 7.940592 8.373217 8.098052 7.350322 6.863087 33 H 9.044877 10.002085 10.062646 9.176336 8.129649 34 H 5.095222 5.981320 5.821094 4.711777 3.530209 35 H 6.793308 8.061522 8.386153 7.534946 6.162567 36 H 2.942463 4.261710 5.272140 5.280898 4.280838 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030485 8.656130 7.397789 6.423747 42 H 11.897789 12.889497 12.723563 11.533883 10.422744 43 H 11.020909 12.176319 12.284273 11.254725 9.999545 44 H 6.997753 8.150155 8.470725 7.718400 6.494119 45 H 5.340752 6.428799 6.725035 6.024337 4.850994 46 H 6.462662 7.449681 7.320094 6.160187 4.928770 47 H 6.816862 7.974136 8.116894 7.144127 5.827943 48 H 7.844614 8.946771 8.938900 7.825418 6.543274 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566448 5.501243 6.282302 7.051029 7.103061 33 H 3.044340 3.530593 3.905539 3.892635 3.446287 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757780 4.039499 4.998071 5.054817 4.098669 36 H 7.296759 8.317025 9.605672 10.030737 9.208134 37 H 8.305077 9.120037 10.488735 11.129238 10.479333 38 H 10.015565 10.600520 11.984770 12.809245 12.338352 39 H 8.135278 8.179768 9.467705 10.597801 10.570789 40 H 5.900511 6.141385 7.484835 8.489600 8.322632 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750503 3.990024 4.925169 4.984077 4.055941 45 H 3.461274 4.469458 5.690250 6.121063 5.430028 46 H 3.332321 3.678556 4.771531 5.477292 5.249526 47 H 4.010724 4.743414 5.667726 5.991370 5.427284 48 H 2.669064 3.205886 3.957441 4.272406 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408705 0.000000 33 H 2.985976 4.162234 0.000000 34 H 4.435169 5.011684 4.928141 0.000000 35 H 2.823039 7.125884 4.723305 3.494284 0.000000 36 H 7.844652 8.822960 8.540722 5.240524 5.211908 37 H 9.100578 8.398224 9.217997 5.625599 6.805881 38 H 10.991379 9.119093 10.834656 7.002000 8.928462 39 H 9.425127 7.398865 9.454953 4.997817 8.072672 40 H 7.126274 6.511583 7.555794 2.755358 5.623754 41 H 3.366938 5.159903 4.110130 3.168630 4.522107 42 H 3.386794 7.810775 4.654721 6.930189 6.062235 43 H 2.135497 7.896188 3.966764 6.556836 4.571288 44 H 2.819278 5.160298 2.701190 3.632107 2.565266 45 H 4.112931 4.601901 3.798866 2.537852 3.069240 46 H 4.259585 7.385476 6.174121 2.651960 3.061315 47 H 4.434030 8.583958 6.759051 3.894344 2.513405 48 H 3.078325 7.834877 5.639189 3.746459 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291334 4.956958 4.302715 0.000000 40 H 4.746937 4.297682 4.956360 2.472531 0.000000 41 H 8.220937 8.792520 10.068851 7.338567 5.459788 42 H 11.094690 12.212321 13.880680 11.576540 9.511234 43 H 9.717310 11.122331 13.085479 11.532091 9.240377 44 H 5.987362 7.000812 8.946534 8.243055 6.075992 45 H 4.834404 5.445745 7.240969 6.599189 4.560171 46 H 5.817979 6.900203 8.476805 6.381422 4.041163 47 H 5.393477 7.007557 8.908240 7.555124 5.156930 48 H 6.714555 8.126172 9.937413 8.086667 5.700745 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472650 5.980936 4.535895 0.000000 45 H 4.538775 7.176188 6.086160 1.772237 0.000000 46 H 3.518012 6.437409 6.084115 4.762108 4.409455 47 H 4.912118 6.911106 6.007962 4.909494 4.851865 48 H 3.563591 5.173870 4.576152 4.425158 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161659607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737113903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000122 0.000008 -0.000016 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2847 2398. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000110 0.000001647 0.000001091 2 9 0.000000448 0.000001729 0.000001157 3 9 -0.000001270 -0.000000264 -0.000000596 4 8 -0.000000379 -0.000000305 -0.000000212 5 7 0.000001325 -0.000000255 0.000000164 6 7 0.000001474 -0.000001022 -0.000000211 7 7 0.000002059 -0.000001175 -0.000000209 8 7 -0.000000259 0.000000281 0.000000013 9 7 -0.000000097 -0.000003028 -0.000001890 10 6 0.000001887 -0.000001594 -0.000000332 11 6 0.000001463 -0.000000537 0.000000321 12 6 0.000000950 0.000000238 0.000000403 13 6 -0.000000137 0.000000516 0.000000215 14 6 -0.000000481 0.000001124 0.000000546 15 6 -0.000001464 0.000001332 0.000000357 16 6 -0.000000246 0.000000994 0.000000485 17 6 0.000000164 0.000000987 0.000000597 18 6 -0.000000094 0.000000270 0.000000311 19 6 -0.000000178 -0.000002541 -0.000001519 20 6 -0.000000062 -0.000000438 -0.000000299 21 6 0.000000393 -0.000000557 -0.000000280 22 6 0.000000244 -0.000001158 -0.000000619 23 6 -0.000000095 -0.000001791 -0.000001135 24 6 -0.000000542 -0.000001667 -0.000001273 25 6 -0.000000623 -0.000000951 -0.000000723 26 6 -0.000000322 0.000000578 0.000000351 27 6 -0.000000690 0.000000090 -0.000000185 28 6 -0.000001000 0.000000273 -0.000000030 29 6 -0.000000640 0.000000930 0.000000341 30 6 -0.000000186 0.000001414 0.000000730 31 6 -0.000000142 0.000001248 0.000000872 32 1 0.000002052 -0.000002175 -0.000000716 33 1 0.000001566 0.000000095 0.000000529 34 1 -0.000000377 -0.000000255 -0.000000347 35 1 -0.000000211 0.000001672 0.000000929 36 1 0.000000324 0.000001153 0.000000777 37 1 0.000000772 -0.000000138 0.000000184 38 1 0.000000704 -0.000001312 -0.000000571 39 1 -0.000000933 -0.000002108 -0.000001572 40 1 -0.000000883 -0.000000919 -0.000000831 41 1 -0.000000927 -0.000000394 -0.000000530 42 1 -0.000000805 0.000001025 0.000000376 43 1 -0.000000007 0.000001924 0.000001158 44 1 0.000001223 0.000000853 0.000000872 45 1 0.000001137 0.000000167 0.000000437 46 1 -0.000001792 0.000000776 -0.000000067 47 1 -0.000001786 0.000001776 0.000000550 48 1 -0.000001669 0.000001490 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000045 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.49D-09 DEPred=-2.64D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 4.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00244 0.00315 0.00389 0.00611 Eigenvalues --- 0.00710 0.00876 0.00990 0.01154 0.01662 Eigenvalues --- 0.01751 0.01815 0.01834 0.02011 0.02063 Eigenvalues --- 0.02106 0.02148 0.02155 0.02175 0.02202 Eigenvalues --- 0.02209 0.02213 0.02225 0.02226 0.02246 Eigenvalues --- 0.02253 0.02284 0.02295 0.02354 0.02451 Eigenvalues --- 0.02490 0.02595 0.03126 0.04102 0.04302 Eigenvalues --- 0.04495 0.05029 0.05140 0.05376 0.05533 Eigenvalues --- 0.05596 0.06036 0.06419 0.06631 0.07129 Eigenvalues --- 0.07834 0.08290 0.08369 0.09214 0.11122 Eigenvalues --- 0.12459 0.13693 0.14517 0.15581 0.15683 Eigenvalues --- 0.15868 0.15971 0.15984 0.15995 0.16004 Eigenvalues --- 0.16006 0.16040 0.16182 0.17006 0.18506 Eigenvalues --- 0.18721 0.20075 0.20715 0.21575 0.21938 Eigenvalues --- 0.22150 0.22436 0.22770 0.23101 0.23493 Eigenvalues --- 0.24043 0.24456 0.24582 0.24881 0.24996 Eigenvalues --- 0.25070 0.25446 0.25662 0.26441 0.26652 Eigenvalues --- 0.28912 0.29155 0.29869 0.30859 0.31839 Eigenvalues --- 0.32202 0.33578 0.33907 0.34396 0.34559 Eigenvalues --- 0.34603 0.34748 0.35085 0.35406 0.35448 Eigenvalues --- 0.35480 0.35507 0.35564 0.35588 0.35620 Eigenvalues --- 0.35803 0.36033 0.36154 0.37072 0.37211 Eigenvalues --- 0.38791 0.39026 0.40830 0.41221 0.42054 Eigenvalues --- 0.42917 0.43379 0.44647 0.45776 0.45984 Eigenvalues --- 0.46765 0.46884 0.47096 0.47475 0.48140 Eigenvalues --- 0.48386 0.49274 0.50539 0.51225 0.52035 Eigenvalues --- 0.53114 0.53545 0.53828 0.55395 0.59543 Eigenvalues --- 0.64532 0.68459 1.27593 Eigenvalue 1 is 1.00D-05 Eigenvector: D19 D17 D16 D18 D73 1 -0.27012 -0.24756 -0.24511 -0.24106 -0.23319 D14 D15 D65 D63 D67 1 -0.22255 -0.21605 -0.19664 -0.18188 -0.17951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.58638061D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52144 0.01185 0.22045 0.34284 -0.09657 Iteration 1 RMS(Cart)= 0.00018630 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 3.27610 0.00000 0.00000 0.00002 0.00001 3.27612 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24693 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00001 0.00001 2.60711 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00002 0.00001 2.88416 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78682 0.00000 0.00000 -0.00002 -0.00002 2.78680 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71286 R33 2.64590 0.00000 0.00000 -0.00001 0.00000 2.64589 R34 2.64512 0.00000 0.00000 -0.00001 0.00000 2.64511 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R45 2.61795 0.00000 0.00000 -0.00001 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00001 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56316 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11194 0.00000 0.00000 -0.00001 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 -0.00001 -0.00001 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 -0.00001 -0.00001 2.14432 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95455 0.00000 0.00000 0.00003 0.00003 1.95458 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85946 A18 1.93092 0.00000 0.00000 -0.00001 -0.00001 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89737 A21 1.91399 0.00000 0.00000 0.00001 0.00001 1.91400 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92939 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91529 0.00000 0.00000 -0.00001 -0.00001 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92672 0.00000 0.00000 0.00001 0.00001 1.92673 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00001 0.00001 1.91494 A31 1.90248 0.00000 0.00000 -0.00001 -0.00001 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00001 0.00001 1.92241 A34 1.92577 0.00000 0.00000 -0.00001 -0.00001 1.92576 A35 1.92865 0.00000 0.00000 -0.00002 -0.00002 1.92863 A36 1.89888 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89637 0.00000 0.00000 0.00001 0.00001 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 -0.00003 -0.00003 2.14563 A41 2.15277 0.00000 0.00000 0.00002 0.00002 2.15279 A42 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92597 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08173 0.00000 0.00000 -0.00001 -0.00001 2.08172 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00001 2.09548 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09323 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 -0.00001 -0.00001 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00001 0.00000 2.13986 A68 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 A85 3.14225 0.00000 0.00000 0.00002 0.00002 3.14227 D1 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D2 3.12786 0.00000 0.00000 -0.00004 -0.00004 3.12782 D3 0.00813 0.00000 0.00000 0.00000 -0.00001 0.00813 D4 -3.11272 0.00000 0.00000 0.00002 0.00002 -3.11269 D5 1.25626 0.00000 0.00001 -0.00006 -0.00006 1.25620 D6 -0.85780 0.00000 0.00001 -0.00005 -0.00004 -0.85784 D7 -2.95840 0.00000 0.00001 -0.00005 -0.00005 -2.95845 D8 0.00532 0.00000 0.00000 -0.00005 -0.00005 0.00527 D9 3.08613 0.00000 0.00000 -0.00004 -0.00004 3.08609 D10 -0.00647 0.00000 0.00000 0.00008 0.00008 -0.00639 D11 -3.14114 0.00000 0.00000 0.00006 0.00005 -3.14108 D12 -3.08074 0.00000 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-3.11572 0.00000 0.00000 -0.00003 -0.00003 -3.11575 D88 0.01613 0.00000 0.00000 -0.00001 -0.00001 0.01612 D89 3.13836 0.00000 0.00000 0.00003 0.00003 3.13839 D90 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13118 0.00000 0.00000 -0.00001 -0.00001 -3.13119 D93 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118 D94 0.00261 0.00000 0.00000 -0.00001 -0.00001 0.00259 D95 -0.00429 0.00000 0.00000 -0.00002 -0.00002 -0.00432 D96 3.14028 0.00000 0.00000 0.00000 0.00001 3.14028 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D98 -3.13538 0.00000 0.00000 0.00003 0.00003 -3.13535 D99 3.13858 0.00000 0.00000 -0.00002 -0.00002 3.13856 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 -0.00005 -0.00005 -3.10933 D102 0.02670 0.00000 0.00000 -0.00002 -0.00002 0.02667 D103 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D104 3.13756 0.00000 0.00000 0.00003 0.00003 3.13760 D105 -0.02271 0.00000 0.00000 0.00008 0.00008 -0.02262 D106 3.10817 0.00000 0.00000 0.00004 0.00004 3.10821 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13277 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D111 0.00350 0.00000 0.00000 -0.00002 -0.00002 0.00348 D112 -3.13616 0.00000 0.00000 -0.00002 -0.00002 -3.13617 D113 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 -0.00002 -0.00002 -0.00093 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D120 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D121 3.13188 0.00000 0.00000 -0.00003 -0.00003 3.13185 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 -0.00003 -0.00003 -0.00873 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000948 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-6.448842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992595 7.926464 6.675218 2 9 0 -2.011045 10.810940 2.836108 3 9 0 2.407399 9.475428 -0.004062 4 8 0 1.073137 8.394014 4.466380 5 7 0 1.118181 11.166504 5.086283 6 7 0 2.147494 10.903193 5.922845 7 7 0 2.707301 12.541532 4.467949 8 7 0 -0.510548 7.358360 6.485633 9 7 0 3.788610 4.283713 11.981217 10 6 0 3.071426 11.752275 5.513224 11 6 0 1.472346 12.138527 4.227571 12 6 0 -0.105160 10.395401 5.143725 13 6 0 -0.064897 9.168799 4.191135 14 6 0 -1.364744 8.317876 4.370526 15 6 0 -1.371727 7.102343 3.432343 16 6 0 -1.498298 7.858236 5.798889 17 6 0 -2.208876 7.235795 8.039398 18 6 0 -0.890332 7.007904 7.764812 19 6 0 2.997588 4.746360 11.270378 20 6 0 0.110323 6.430726 8.681505 21 6 0 -0.108135 6.400463 10.064172 22 6 0 0.832832 5.845912 10.916779 23 6 0 2.017767 5.318458 10.390862 24 6 0 2.251906 5.351380 9.011947 25 6 0 1.301550 5.904726 8.168126 26 6 0 0.060030 9.653266 2.749240 27 6 0 1.185437 9.328307 1.994072 28 6 0 1.309387 9.803688 0.698748 29 6 0 0.347623 10.603807 0.104571 30 6 0 -0.780793 10.934290 0.846628 31 6 0 -0.903035 10.458084 2.140648 32 1 0 4.040157 11.808586 5.989110 33 1 0 0.808196 12.516693 3.463795 34 1 0 0.910579 7.951941 5.318845 35 1 0 -2.220133 8.954510 4.134126 36 1 0 -2.757304 7.022017 8.944611 37 1 0 -1.011474 6.827868 10.485264 38 1 0 0.658194 5.827864 11.986344 39 1 0 3.171080 4.943216 8.607550 40 1 0 1.476819 5.926745 7.099052 41 1 0 1.960017 8.709524 2.426578 42 1 0 0.479435 10.958348 -0.910400 43 1 0 -1.565193 11.557077 0.433568 44 1 0 -0.945388 11.045488 4.897805 45 1 0 -0.212607 10.060178 6.175691 46 1 0 -0.491160 6.482455 3.613381 47 1 0 -2.267122 6.499188 3.599071 48 1 0 -1.363612 7.424538 2.388694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901266 0.000000 3 F 8.727657 5.419668 0.000000 4 O 4.650564 4.243995 4.789004 0.000000 5 N 5.470014 3.870629 5.516650 2.841304 0.000000 6 N 5.987277 5.179759 6.101990 3.093786 1.352277 7 N 7.658963 5.283999 5.430453 4.457848 2.190512 8 N 2.553281 5.243171 7.423781 2.767313 4.371830 9 N 9.349224 12.644117 13.134251 8.985607 10.101689 10 C 7.263567 5.821046 6.005448 4.045610 2.083404 11 C 6.608188 3.979028 5.086564 3.773298 1.344488 12 C 4.096145 3.021616 5.801639 2.419242 1.447226 13 C 4.035527 2.884479 4.879133 1.403985 2.488330 14 C 2.848633 2.997918 5.891180 2.440952 3.846024 15 C 3.717880 3.810239 5.632246 2.952118 5.045053 16 C 1.733646 4.214195 7.179416 2.945321 4.277664 17 C 1.718204 6.316251 9.540607 4.987939 5.936385 18 C 2.539779 6.325441 8.793128 4.081197 5.338783 19 C 8.192121 11.532668 12.240318 7.956336 9.110074 20 C 3.986292 7.606257 9.486086 4.748557 6.030671 21 C 4.704656 8.678610 10.823707 6.058459 6.999884 22 C 6.078933 9.901332 11.615395 6.939612 7.898405 23 C 6.761023 10.172168 11.202083 6.741725 7.946538 24 C 6.292547 9.280115 9.915662 5.595471 7.107168 25 C 4.975528 7.967098 8.986516 4.466727 6.100630 26 C 5.264378 2.374260 3.622490 2.358107 2.978480 27 C 6.429171 3.622806 2.346779 2.645339 3.597951 28 C 7.599290 4.075308 1.344368 4.029645 4.598292 29 C 7.842106 3.614902 2.351109 4.943170 5.072261 30 C 6.921817 2.342385 3.607841 4.795066 4.651311 31 C 5.598007 1.354938 4.065017 3.684382 3.641969 32 H 8.062333 6.895923 6.635332 4.772968 3.124949 33 H 6.769745 3.354356 4.881882 4.251100 2.133440 34 H 4.132210 4.782650 5.735400 0.973936 3.229643 35 H 2.847933 2.274841 6.229768 3.357108 4.116292 36 H 2.454288 7.226801 10.619422 6.050554 6.861694 37 H 4.432629 8.681797 11.345670 6.559374 7.246254 38 H 6.777937 10.755589 12.654417 7.956580 8.736332 39 H 7.115094 9.725953 9.761353 5.784346 7.439289 40 H 4.914690 7.361607 7.994582 3.630611 5.624494 41 H 6.572099 4.511430 2.587425 2.246530 3.717454 42 H 8.876312 4.501171 2.595678 5.986489 6.034196 43 H 7.360504 2.554937 4.506247 5.764488 5.385238 44 H 4.132622 2.332644 6.142846 3.360191 2.075689 45 H 3.539858 3.866631 6.737634 2.711270 2.044936 46 H 4.209179 4.652955 5.517737 2.613176 5.167179 47 H 3.467868 4.386217 6.609971 3.936993 5.954487 48 H 4.613004 3.476646 4.914463 3.345804 5.238186 6 7 8 9 10 6 N 0.000000 7 N 2.261474 0.000000 8 N 4.466291 6.425798 0.000000 9 N 9.122206 11.216506 7.624805 0.000000 10 C 1.319993 1.359454 5.751748 9.905993 0.000000 11 C 2.203595 1.321102 5.646300 11.277509 2.087859 12 C 2.437074 3.601735 3.344948 9.963206 3.473951 13 C 3.301759 4.374590 2.956521 9.969903 4.273031 14 C 4.629187 5.867735 2.474672 10.037637 5.725422 15 C 5.747519 6.877189 3.182728 10.375789 6.759700 16 C 4.751728 6.433641 1.302745 8.885369 6.010617 17 C 6.075159 8.066901 2.305109 7.760320 7.393358 18 C 5.272049 7.377894 1.379621 6.862345 6.578315 19 C 8.199107 10.349977 6.482541 1.159763 9.068247 20 C 5.635887 7.863861 2.463298 5.387722 6.864766 21 C 6.520201 8.772521 3.726317 4.831182 7.711201 22 C 7.227987 9.483268 4.871060 3.508578 8.312330 23 C 7.153270 9.366385 5.079802 2.595344 8.142208 24 C 6.354217 8.517840 4.247514 3.509692 7.340581 25 C 5.544509 7.727525 2.868368 4.832474 6.661441 26 C 3.998949 4.278328 4.421853 11.312109 4.594992 27 C 4.340630 4.331391 5.189526 11.487710 4.670867 28 C 5.403936 4.863829 6.540629 12.802764 5.484610 29 C 6.097662 5.325591 7.210224 13.886637 6.163733 30 C 5.860359 5.278635 6.682716 13.750952 6.106210 31 C 4.879433 4.774056 5.351750 12.528814 5.370805 32 H 2.099119 2.151196 6.384352 9.622490 1.080776 33 H 3.231722 2.148381 6.122009 12.215207 3.147492 34 H 3.256479 5.001658 1.932184 8.131799 4.376023 35 H 5.106177 6.103914 3.316619 10.931522 6.142475 36 H 6.946339 8.964790 3.347777 7.718048 8.253717 37 H 6.884985 9.093038 4.065636 5.634839 8.101916 38 H 8.046303 10.285837 5.828052 3.490549 9.100747 39 H 6.616395 8.665206 4.887723 3.492551 7.479844 40 H 5.157354 7.224417 2.524962 5.646190 6.244551 41 H 4.131733 4.405669 4.940168 10.687501 4.474478 42 H 7.034110 6.032951 8.285004 14.889432 6.972208 43 H 6.659111 5.958153 7.441034 14.659919 6.880352 44 H 3.261422 3.970524 4.037970 10.876905 4.124692 45 H 2.518865 4.195160 2.735810 9.114901 3.753256 46 H 5.642610 6.904554 3.002902 9.652542 6.638707 47 H 6.654624 7.874628 3.486541 10.575471 7.730395 48 H 6.076111 6.861433 4.185333 11.332549 6.939853 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344208 1.553577 0.000000 14 C 4.760975 2.549607 1.563922 0.000000 15 C 5.838175 3.921384 2.560041 1.535499 0.000000 16 C 5.441935 2.967706 2.521327 1.506429 2.487556 17 C 7.219293 4.774270 4.810642 3.917152 4.684398 18 C 6.664654 4.354507 4.256992 3.669098 4.360155 19 C 10.323353 8.892389 8.891145 8.910310 9.277734 20 C 7.366928 5.317985 5.262240 4.931704 5.495566 21 C 8.336019 6.338007 6.492928 6.137845 6.787522 22 C 9.206057 7.409847 7.555249 7.334397 7.902878 23 C 9.208528 7.603593 7.589416 7.528768 7.943041 24 C 8.340463 6.779458 6.571187 6.589617 6.879576 25 C 7.376816 5.593925 5.323327 5.230123 5.568513 26 C 3.218170 2.512292 1.526229 2.538073 3.003959 27 C 3.601134 3.567162 2.532955 3.629315 3.682747 28 C 4.234456 4.702009 3.806377 4.779180 4.685955 29 C 4.540869 5.063745 4.350795 5.133814 5.127424 30 C 4.237640 4.383141 3.849051 4.427694 4.660359 31 C 3.580722 3.107894 2.563050 3.125062 3.626175 32 H 3.131379 4.460428 5.201217 6.634593 7.614083 33 H 1.080489 2.855917 3.535492 4.813926 5.836801 34 H 4.362793 2.651960 1.924585 2.492050 3.080524 35 H 4.876586 2.751103 2.166613 1.092189 2.154720 36 H 8.143652 5.732392 5.869690 4.953860 5.684310 37 H 8.575032 6.486967 6.781742 6.303567 7.067448 38 H 10.034234 8.262356 8.511756 8.263965 8.883457 39 H 8.593161 7.242800 6.916056 7.065013 7.216765 40 H 6.843366 5.127851 4.619934 4.608345 4.789676 41 H 3.903775 3.806577 2.724862 3.871221 3.833420 42 H 5.364461 6.108280 5.433640 6.185569 6.095490 43 H 4.894811 5.066237 4.698304 5.102179 5.373522 44 H 2.736674 1.090446 2.190116 2.809581 4.228207 45 H 3.309648 1.090355 2.180559 2.760735 4.197417 46 H 6.018616 4.219253 2.780638 2.169145 1.091986 47 H 6.795644 4.715985 3.511005 2.171878 1.092395 48 H 5.800501 4.242632 2.824518 2.173870 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431508 0.000000 18 C 2.226554 1.365976 0.000000 19 C 7.735241 6.613909 5.702587 0.000000 20 C 3.596515 2.537543 1.474711 4.227960 0.000000 21 C 4.717021 3.034897 2.503572 3.719746 1.400145 22 C 5.972973 4.411699 3.775502 2.453613 2.420842 23 C 6.316597 5.202891 4.267014 1.435581 2.792379 24 C 5.538239 4.939175 3.764715 2.454099 2.420858 25 C 4.155555 3.756516 2.486768 3.720527 1.399734 26 C 3.866637 6.243226 5.749530 10.262395 6.751227 27 C 4.882640 7.241956 6.557021 10.503712 7.367062 28 C 6.138348 8.535654 7.911032 11.840014 8.748659 29 C 6.585654 8.991144 8.552330 12.884379 9.541211 30 C 5.873824 8.213052 7.955487 12.697291 9.080830 31 C 4.527281 6.847161 6.598115 11.453847 7.747859 32 H 6.805581 8.010275 7.106996 8.879964 7.184285 33 H 5.698579 7.610962 7.192392 11.230060 8.046770 34 H 2.458030 4.200628 3.180761 7.074751 3.776505 35 H 2.119976 4.266762 4.328917 9.790772 5.699050 36 H 3.489975 1.079761 2.208553 6.611096 2.939751 37 H 4.822942 2.753623 2.729093 4.584939 2.160949 38 H 6.859844 5.077474 4.648845 2.674888 3.403757 39 H 6.179726 5.875598 4.633381 2.675724 3.403878 40 H 3.777884 4.022713 2.686178 4.594127 2.150690 41 H 4.904806 7.145299 6.286235 9.746590 6.909298 42 H 7.650927 10.058991 9.630243 13.903281 10.613211 43 H 6.517098 8.771342 8.654337 13.588277 9.854709 44 H 3.358011 5.097035 4.952257 9.789574 6.060276 45 H 2.577505 3.928821 3.507278 8.031055 4.422252 46 H 2.771922 4.807047 4.203549 8.591565 5.103954 47 H 2.697647 4.501387 4.416757 9.467762 5.611423 48 H 3.440300 5.716691 5.412969 10.250708 6.539084 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399596 0.000000 24 C 2.788825 2.426256 1.399040 0.000000 25 C 2.414116 2.788951 2.407744 1.386146 0.000000 26 C 8.007324 9.044438 9.000982 7.907720 6.705017 27 C 8.681711 9.584681 9.342256 8.136576 7.060689 28 C 10.064913 10.968101 10.703091 9.477376 8.425768 29 C 10.819864 11.822725 11.684694 10.514543 9.381485 30 C 10.294230 11.397514 11.421992 10.345945 9.123432 31 C 8.937470 10.065080 10.149525 9.123969 7.869165 32 H 7.941174 8.373907 8.098595 7.350571 6.863209 33 H 9.045048 10.002344 10.062897 9.176491 8.129713 34 H 5.095389 5.981494 5.821207 4.711802 3.530206 35 H 6.793315 8.061536 8.386144 7.534906 6.162515 36 H 2.942420 4.261660 5.272102 5.280885 4.280837 37 H 1.084443 2.133520 3.385784 3.873026 3.401677 38 H 2.147062 1.083878 2.157196 3.407931 3.872803 39 H 3.872799 3.408050 2.156650 1.083981 2.147728 40 H 3.395354 3.872505 3.390966 2.142655 1.083570 41 H 8.242685 9.030744 8.656355 7.397933 6.423850 42 H 11.897932 12.889688 12.723732 11.533981 10.422793 43 H 11.020989 12.176438 12.284367 11.254754 9.999534 44 H 6.997757 8.150197 8.470705 7.718272 6.493933 45 H 5.340853 6.428911 6.725039 6.024197 4.850800 46 H 6.462673 7.449683 7.320100 6.160215 4.928822 47 H 6.816781 7.974041 8.116824 7.144109 5.827956 48 H 7.844610 8.946769 8.938904 7.825435 6.543299 26 27 28 29 30 26 C 0.000000 27 C 1.393706 0.000000 28 C 2.405834 1.385357 0.000000 29 C 2.824979 2.428795 1.385001 0.000000 30 C 2.442936 2.786013 2.380963 1.390392 0.000000 31 C 1.394852 2.378991 2.720685 2.393949 1.384270 32 H 5.566289 5.501048 6.282090 7.050822 7.102891 33 H 3.044594 3.531033 3.906030 3.893025 3.446512 34 H 3.197000 3.608884 4.993326 5.876901 5.635235 35 H 2.757774 4.039488 4.998043 5.054786 4.098643 36 H 7.296812 8.317101 9.605723 10.030757 9.208138 37 H 8.305243 9.120250 10.488937 11.129404 10.479467 38 H 10.015767 10.600782 11.985034 12.809473 12.338538 39 H 8.135293 8.179847 9.467800 10.597870 10.570817 40 H 5.900433 6.141363 7.484825 8.489567 8.322567 41 H 2.145859 1.081632 2.146138 3.402916 3.867540 42 H 3.907954 3.404619 2.147422 1.083162 2.162383 43 H 3.410012 3.868922 3.377559 2.162366 1.083405 44 H 2.750541 3.990086 4.925257 4.984179 4.056043 45 H 3.461283 4.469463 5.690269 6.121102 5.430084 46 H 3.332356 3.678588 4.771545 5.477302 5.249538 47 H 4.010743 4.743427 5.667716 5.991353 5.427269 48 H 2.669078 3.205888 3.957422 4.272387 3.877629 31 32 33 34 35 31 C 0.000000 32 H 6.408562 0.000000 33 H 2.986118 4.162235 0.000000 34 H 4.435187 5.011708 4.928351 0.000000 35 H 2.823019 7.125864 4.723269 3.494290 0.000000 36 H 7.844665 8.823360 8.540702 5.240639 5.211895 37 H 9.100705 8.398924 9.218186 5.625808 6.805910 38 H 10.991546 9.119951 10.834979 7.002209 8.928494 39 H 9.425126 7.398974 9.455103 4.997787 8.072619 40 H 7.126185 6.511430 7.555763 2.755210 5.623665 41 H 3.366940 5.159729 4.110602 3.168669 4.522101 42 H 3.386795 7.810562 4.655116 6.930214 6.062201 43 H 2.135500 7.896027 3.966877 6.556857 4.571261 44 H 2.819352 5.160322 2.701089 3.632068 2.565223 45 H 4.112978 4.601928 3.798800 2.537793 3.069307 46 H 4.259602 7.385431 6.174361 2.651956 3.061304 47 H 4.434026 8.583924 6.759160 3.894342 2.513384 48 H 3.078320 7.834768 5.639382 3.746450 2.474061 36 37 38 39 40 36 H 0.000000 37 H 2.336498 0.000000 38 H 4.726919 2.457853 0.000000 39 H 6.291324 4.956963 4.302725 0.000000 40 H 4.746947 4.297681 4.956365 2.472532 0.000000 41 H 8.221043 8.792771 10.069152 7.338676 5.459794 42 H 11.094702 12.212487 13.880916 11.576621 9.511210 43 H 9.717291 11.122437 13.085639 11.532104 9.240300 44 H 5.987320 7.000885 8.946645 8.242890 6.075698 45 H 4.834544 5.445956 7.241164 6.598983 4.559828 46 H 5.817951 6.900204 8.476793 6.381457 4.041245 47 H 5.393369 7.007449 8.908114 7.555128 5.157000 48 H 6.714496 8.126159 9.937402 8.086691 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472702 5.981049 4.535999 0.000000 45 H 4.538768 7.176233 6.086228 1.772229 0.000000 46 H 3.518040 6.437412 6.084122 4.762073 4.409437 47 H 4.912131 6.911079 6.007941 4.909433 4.851871 48 H 3.563584 5.173843 4.576137 4.425135 4.755287 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774416 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320525 0.0729787 0.0655338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5041683845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4617141829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000155 -0.000017 0.000007 Rot= 1.000000 0.000001 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543439 A.U. after 5 cycles NFock= 5 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 0.000000174 0.000004585 -0.000001429 2 9 -0.000000095 -0.000000214 0.000001366 3 9 -0.000001984 0.000000079 -0.000000021 4 8 0.000000801 -0.000000313 -0.000001041 5 7 -0.000002614 -0.000001942 0.000007200 6 7 -0.000000318 -0.000000376 -0.000009426 7 7 0.000004152 0.000004328 0.000007541 8 7 -0.000001645 0.000001314 0.000004282 9 7 -0.000001171 -0.000001782 -0.000002918 10 6 0.000003727 -0.000000941 -0.000002119 11 6 0.000004162 -0.000010330 -0.000002791 12 6 -0.000001469 0.000002833 0.000003602 13 6 -0.000000176 0.000002889 0.000000966 14 6 0.000002959 0.000005257 -0.000000207 15 6 -0.000002705 0.000002150 -0.000001132 16 6 -0.000007623 0.000000706 -0.000000690 17 6 0.000000007 0.000000883 -0.000000001 18 6 0.000000634 -0.000003212 -0.000003099 19 6 -0.000001947 -0.000001940 -0.000002702 20 6 0.000001064 -0.000000430 0.000001281 21 6 0.000000464 -0.000003564 0.000002357 22 6 0.000002572 -0.000001224 -0.000003575 23 6 0.000002325 -0.000002575 -0.000000414 24 6 -0.000002731 -0.000002458 0.000003928 25 6 0.000002087 -0.000001604 -0.000002186 26 6 -0.000002145 -0.000003141 -0.000000931 27 6 -0.000003527 -0.000001048 0.000003443 28 6 0.000002047 0.000000328 -0.000000629 29 6 -0.000001643 0.000000376 -0.000002659 30 6 -0.000000840 0.000000286 0.000005297 31 6 0.000003710 0.000004534 0.000001685 32 1 0.000002211 -0.000001464 -0.000001341 33 1 0.000000999 0.000000557 -0.000003034 34 1 -0.000000638 0.000001555 -0.000001465 35 1 -0.000002005 0.000003467 0.000000733 36 1 0.000002421 0.000002302 -0.000001502 37 1 0.000001536 0.000000590 0.000000216 38 1 0.000001396 -0.000001058 0.000000000 39 1 -0.000000190 -0.000002059 -0.000001437 40 1 -0.000000984 -0.000001239 0.000000458 41 1 -0.000000431 -0.000000394 0.000000213 42 1 -0.000000727 0.000001216 0.000000638 43 1 -0.000000198 0.000002173 0.000001237 44 1 0.000001848 0.000001648 -0.000000111 45 1 0.000000549 -0.000001339 0.000000317 46 1 -0.000000960 -0.000000037 -0.000000255 47 1 -0.000001856 0.000000774 -0.000000058 48 1 -0.000001223 -0.000000147 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010330 RMS 0.000002567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008322 RMS 0.000001822 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= 3.12D-09 DEPred=-6.45D-11 R=-4.84D+01 Trust test=-4.84D+01 RLast= 6.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00238 0.00284 0.00401 0.00523 Eigenvalues --- 0.00792 0.00857 0.01081 0.01362 0.01572 Eigenvalues --- 0.01790 0.01808 0.01972 0.01984 0.02071 Eigenvalues --- 0.02116 0.02152 0.02154 0.02185 0.02206 Eigenvalues --- 0.02215 0.02218 0.02230 0.02246 0.02247 Eigenvalues --- 0.02264 0.02277 0.02315 0.02322 0.02453 Eigenvalues --- 0.02486 0.02865 0.03165 0.04068 0.04376 Eigenvalues --- 0.04758 0.05018 0.05046 0.05316 0.05530 Eigenvalues --- 0.05572 0.05936 0.06516 0.06762 0.07056 Eigenvalues --- 0.07592 0.08357 0.08590 0.09227 0.11580 Eigenvalues --- 0.12354 0.13561 0.15006 0.15491 0.15773 Eigenvalues --- 0.15857 0.15981 0.15992 0.15994 0.16004 Eigenvalues --- 0.16008 0.16035 0.16139 0.17058 0.18070 Eigenvalues --- 0.18922 0.20080 0.20925 0.21699 0.21917 Eigenvalues --- 0.22033 0.22645 0.22855 0.23059 0.23437 Eigenvalues --- 0.23957 0.24476 0.24650 0.24903 0.25022 Eigenvalues --- 0.25233 0.25445 0.25701 0.26323 0.26805 Eigenvalues --- 0.28903 0.29356 0.29989 0.30713 0.31717 Eigenvalues --- 0.32661 0.33858 0.34134 0.34549 0.34598 Eigenvalues --- 0.34640 0.34888 0.35201 0.35352 0.35467 Eigenvalues --- 0.35503 0.35513 0.35578 0.35602 0.35643 Eigenvalues --- 0.35818 0.36077 0.36406 0.37134 0.37378 Eigenvalues --- 0.38483 0.38869 0.40003 0.41330 0.42547 Eigenvalues --- 0.43327 0.43748 0.44527 0.45661 0.45994 Eigenvalues --- 0.46457 0.47047 0.47123 0.47417 0.48119 Eigenvalues --- 0.48344 0.48820 0.49981 0.50979 0.51213 Eigenvalues --- 0.52537 0.53011 0.53708 0.55432 0.59390 Eigenvalues --- 0.64718 0.68093 1.27653 Eigenvalue 1 is 8.32D-06 Eigenvector: D76 D75 D74 D73 D63 1 -0.32507 -0.31346 -0.29895 -0.28734 0.28446 D65 D67 D64 D66 D68 1 0.27665 0.27510 0.21634 0.20853 0.20698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.72330820D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00945 0.35334 0.01329 0.43737 0.18655 Iteration 1 RMS(Cart)= 0.00018068 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 3.27612 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24693 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 -0.00001 0.00000 -0.00001 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46183 0.00000 0.00001 0.00000 0.00001 2.46184 R14 2.60711 0.00000 -0.00001 0.00000 -0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 -0.00001 0.00000 -0.00001 2.95538 R22 2.88416 -0.00001 -0.00002 0.00000 -0.00002 2.88414 R23 2.90167 0.00000 0.00001 0.00000 0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00001 0.00000 0.00001 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78680 0.00001 0.00002 0.00000 0.00002 2.78682 R32 2.71286 0.00000 -0.00001 0.00000 -0.00001 2.71284 R33 2.64589 0.00000 0.00001 0.00000 0.00000 2.64590 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 -0.00001 0.00000 -0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 -0.00001 0.00000 -0.00001 2.63372 R44 2.63589 0.00000 -0.00001 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 -0.00001 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00001 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00001 0.00000 0.00001 1.95793 A9 2.00929 0.00000 0.00000 0.00000 -0.00001 2.00928 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14432 0.00000 0.00001 0.00000 0.00001 2.14433 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95458 -0.00001 -0.00003 0.00000 -0.00003 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85946 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89737 0.00000 0.00001 0.00000 0.00001 1.89739 A21 1.91400 0.00000 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0.00000 -0.00001 0.00081 D123 -0.00873 0.00000 0.00003 0.00000 0.00003 -0.00870 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000906 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-3.277008D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992638 7.926549 6.675249 2 9 0 -2.011090 10.810912 2.836059 3 9 0 2.407496 9.475476 -0.003925 4 8 0 1.073052 8.394030 4.466424 5 7 0 1.118124 11.166423 5.086357 6 7 0 2.147289 10.903170 5.923107 7 7 0 2.707414 12.541307 4.468116 8 7 0 -0.510648 7.358254 6.485546 9 7 0 3.788868 4.284097 11.981127 10 6 0 3.071329 11.752165 5.513545 11 6 0 1.472494 12.138291 4.227551 12 6 0 -0.105276 10.395408 5.143719 13 6 0 -0.064985 9.168797 4.191144 14 6 0 -1.364833 8.317873 4.370490 15 6 0 -1.371795 7.102349 3.432287 16 6 0 -1.498399 7.858201 5.798845 17 6 0 -2.208897 7.235812 8.039386 18 6 0 -0.890382 7.007817 7.764740 19 6 0 2.997775 4.746613 11.270283 20 6 0 0.110309 6.430653 8.681418 21 6 0 -0.108032 6.400572 10.064110 22 6 0 0.833003 5.846127 10.916711 23 6 0 2.017877 5.318569 10.390769 24 6 0 2.251884 5.351277 9.011831 25 6 0 1.301475 5.904536 8.168011 26 6 0 0.059988 9.653246 2.749255 27 6 0 1.185429 9.328300 1.994141 28 6 0 1.309449 9.803716 0.698835 29 6 0 0.347714 10.603853 0.104630 30 6 0 -0.780733 10.934329 0.846648 31 6 0 -0.903038 10.458094 2.140647 32 1 0 4.039980 11.808500 5.989590 33 1 0 0.808512 12.516367 3.463579 34 1 0 0.910457 7.951925 5.318865 35 1 0 -2.220220 8.954515 4.134093 36 1 0 -2.757283 7.022099 8.944635 37 1 0 -1.011309 6.828084 10.485226 38 1 0 0.658471 5.828253 11.986297 39 1 0 3.171017 4.943038 8.607413 40 1 0 1.476659 5.926408 7.098921 41 1 0 1.959991 8.709517 2.426680 42 1 0 0.479577 10.958427 -0.910323 43 1 0 -1.565111 11.557132 0.433568 44 1 0 -0.945440 11.045545 4.897719 45 1 0 -0.212822 10.060197 6.175679 46 1 0 -0.491229 6.482460 3.613340 47 1 0 -2.267190 6.499183 3.598983 48 1 0 -1.363650 7.424543 2.388638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901262 0.000000 3 F 8.727657 5.419668 0.000000 4 O 4.650514 4.243976 4.788976 0.000000 5 N 5.469893 3.870685 5.516589 2.841217 0.000000 6 N 5.987056 5.179816 6.102109 3.093815 1.352270 7 N 7.658853 5.284142 5.430324 4.457696 2.190518 8 N 2.553277 5.243179 7.423707 2.767271 4.371817 9 N 9.349257 12.644014 13.133929 8.985431 10.101344 10 C 7.263373 5.821157 6.005536 4.045571 2.083409 11 C 6.608131 3.979138 5.086276 3.773076 1.344489 12 C 4.096060 3.021600 5.801599 2.419235 1.447226 13 C 4.035481 2.884461 4.879121 1.403984 2.488306 14 C 2.848648 2.997894 5.891182 2.440960 3.846008 15 C 3.717962 3.810200 5.632258 2.952144 5.045031 16 C 1.733639 4.214197 7.179398 2.945305 4.277636 17 C 1.718208 6.316255 9.540548 4.987857 5.936258 18 C 2.539790 6.325457 8.793037 4.081121 5.338711 19 C 8.192153 11.532587 12.240031 7.956174 9.109774 20 C 3.986314 7.606262 9.485948 4.748463 6.030562 21 C 4.704672 8.678562 10.823505 6.058294 6.999630 22 C 6.078954 9.901257 11.615142 6.939427 7.898094 23 C 6.761058 10.172121 11.201846 6.741589 7.946304 24 C 6.292587 9.280125 9.915498 5.595419 7.107087 25 C 4.975568 7.967140 8.986404 4.466711 6.100629 26 C 5.264355 2.374255 3.622486 2.358091 2.978489 27 C 6.429146 3.622802 2.346781 2.645311 3.597919 28 C 7.599292 4.075309 1.344367 4.029619 4.598252 29 C 7.842126 3.614904 2.351111 4.943145 5.072240 30 C 6.921839 2.342385 3.607844 4.795041 4.651307 31 C 5.598015 1.354938 4.065017 3.684363 3.641982 32 H 8.062096 6.896041 6.635528 4.772976 3.124954 33 H 6.769786 3.354476 4.881327 4.250805 2.133451 34 H 4.132139 4.782632 5.735367 0.973935 3.229580 35 H 2.847950 2.274826 6.229796 3.357116 4.116295 36 H 2.454289 7.226798 10.619357 6.050458 6.861524 37 H 4.432631 8.681719 11.345450 6.559172 7.245928 38 H 6.777955 10.755477 12.654120 7.956355 8.735933 39 H 7.115141 9.725980 9.761204 5.784340 7.439269 40 H 4.914741 7.361709 7.994547 3.630716 5.624653 41 H 6.572056 4.511423 2.587431 2.246497 3.717393 42 H 8.876343 4.501173 2.595683 5.986464 6.034167 43 H 7.360541 2.554938 4.506251 5.764464 5.385244 44 H 4.132647 2.332617 6.142753 3.360187 2.075691 45 H 3.539689 3.866575 6.737617 2.711298 2.044940 46 H 4.209243 4.652917 5.517732 2.613203 5.167138 47 H 3.468005 4.386188 6.609989 3.937018 5.954474 48 H 4.613095 3.476615 4.914492 3.345835 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466251 6.425728 0.000000 9 N 9.121760 11.215899 7.624807 0.000000 10 C 1.319993 1.359449 5.751678 9.905378 0.000000 11 C 2.203584 1.321107 5.646250 11.277051 2.087858 12 C 2.437072 3.601743 3.345015 9.963062 3.473957 13 C 3.301804 4.374556 2.956512 9.969770 4.273056 14 C 4.629188 5.867719 2.474664 10.037618 5.725423 15 C 5.747554 6.877147 3.182680 10.375820 6.759717 16 C 4.751665 6.433599 1.302750 8.885382 6.010555 17 C 6.074908 8.066744 2.305095 7.760355 7.393112 18 C 5.271891 7.377762 1.379617 6.862358 6.578136 19 C 8.198707 10.349446 6.482546 1.159762 9.067700 20 C 5.635687 7.863648 2.463308 5.387724 6.864513 21 C 6.519798 8.772144 3.726309 4.831175 7.710740 22 C 7.227525 9.482787 4.871053 3.508569 8.311774 23 C 7.152937 9.365961 5.079815 2.595338 8.141758 24 C 6.354107 8.517593 4.247547 3.509688 7.340358 25 C 5.544487 7.727394 2.868410 4.832473 6.661331 26 C 3.999059 4.278346 4.421819 11.311930 4.595099 27 C 4.340756 4.331329 5.189457 11.487461 4.670969 28 C 5.404054 4.863763 6.540571 12.802493 5.484716 29 C 6.097765 5.325592 7.210186 13.886398 6.163852 30 C 5.860437 5.278691 6.682696 13.750762 6.106322 31 C 4.879507 4.774123 5.351740 12.528657 5.370908 32 H 2.099124 2.151191 6.384268 9.621757 1.080776 33 H 3.231719 2.148382 6.121977 12.214803 3.147493 34 H 3.256487 5.001525 1.932130 8.131663 4.375967 35 H 5.106169 6.103952 3.316628 10.931509 6.142494 36 H 6.946018 8.964586 3.347759 7.718098 8.253400 37 H 6.884475 9.092604 4.065610 5.634828 8.101365 38 H 8.045721 10.285247 5.828036 3.490534 9.100062 39 H 6.616395 8.665010 4.887764 3.492548 7.479716 40 H 5.157562 7.224457 2.525035 5.646187 6.244664 41 H 4.131851 4.405533 4.940077 10.687216 4.474541 42 H 7.034208 6.032941 8.284966 14.889176 6.972323 43 H 6.659176 5.958242 7.441029 14.659749 6.880464 44 H 3.261390 3.970542 4.038113 10.876834 4.124680 45 H 2.518834 4.195171 2.735912 9.114827 3.753242 46 H 5.642649 6.904462 3.002825 9.652558 6.638704 47 H 6.654643 7.874601 3.486500 10.575574 7.730404 48 H 6.076183 6.861418 4.185290 11.332549 6.939913 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344109 1.553576 0.000000 14 C 4.760929 2.549611 1.563918 0.000000 15 C 5.838076 3.921391 2.560043 1.535504 0.000000 16 C 5.441906 2.967727 2.521317 1.506432 2.487557 17 C 7.219212 4.774218 4.810588 3.917154 4.684434 18 C 6.664582 4.354528 4.256959 3.669098 4.360143 19 C 10.322958 8.892277 8.891030 8.910296 9.277759 20 C 7.366791 5.317995 5.262198 4.931708 5.495561 21 C 8.335760 6.337899 6.492816 6.137825 6.787538 22 C 9.205713 7.409707 7.555116 7.334373 7.902901 23 C 9.208219 7.603525 7.589330 7.528765 7.943061 24 C 8.340284 6.779509 6.571177 6.589642 6.879580 25 C 7.376732 5.594034 5.323353 5.230159 5.568502 26 C 3.218070 2.512284 1.526221 2.538058 3.003932 27 C 3.600913 3.567139 2.532942 3.629302 3.682731 28 C 4.234225 4.701972 3.806365 4.779181 4.685959 29 C 4.540717 5.063702 4.350782 5.133818 5.127430 30 C 4.237577 4.383093 3.849032 4.427695 4.660360 31 C 3.580695 3.107861 2.563036 3.125060 3.626167 32 H 3.131378 4.460434 5.201268 6.634604 7.614129 33 H 1.080494 2.855932 3.535332 4.813862 5.836635 34 H 4.362627 2.651980 1.924584 2.492043 3.080525 35 H 4.876607 2.751092 2.166612 1.092192 2.154734 36 H 8.143544 5.732304 5.869622 4.953862 5.684365 37 H 8.574735 6.486786 6.781589 6.303527 7.067470 38 H 10.033810 8.262147 8.511583 8.263926 8.883490 39 H 8.593010 7.242900 6.916081 7.065052 7.216765 40 H 6.843411 5.128089 4.620057 4.608418 4.789649 41 H 3.903496 3.806555 2.724849 3.871206 3.833410 42 H 5.364300 6.108230 5.433625 6.185577 6.095504 43 H 4.894803 5.066187 4.698287 5.102183 5.373526 44 H 2.736717 1.090445 2.190121 2.809636 4.228246 45 H 3.309678 1.090355 2.180557 2.760711 4.197414 46 H 6.018462 4.219263 2.780638 2.169148 1.091988 47 H 6.795577 4.715999 3.511010 2.171889 1.092396 48 H 5.800407 4.242642 2.824531 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735256 6.613942 5.702600 0.000000 20 C 3.596535 2.537558 1.474721 4.227963 0.000000 21 C 4.717021 3.034924 2.503582 3.719740 1.400148 22 C 5.972975 4.411731 3.775514 2.453606 2.420845 23 C 6.316620 5.202926 4.267032 1.435576 2.792387 24 C 5.538282 4.939199 3.764731 2.454094 2.420862 25 C 4.155605 3.756534 2.486784 3.720525 1.399737 26 C 3.866621 6.243181 5.749485 10.262239 6.751163 27 C 4.882612 7.241888 6.556938 10.503488 7.366947 28 C 6.138335 8.535607 7.910962 11.839774 8.748550 29 C 6.585653 8.991125 8.552289 12.884172 9.541135 30 C 5.873829 8.213049 7.955471 12.697130 9.080786 31 C 4.527286 6.847152 6.598105 11.453716 7.747828 32 H 6.805504 8.009969 7.106770 8.879310 7.183974 33 H 5.698580 7.610981 7.192381 11.229718 8.046692 34 H 2.457998 4.200526 3.180671 7.074623 3.776409 35 H 2.119984 4.266777 4.328938 9.790767 5.699072 36 H 3.489964 1.079757 2.208546 6.611140 2.939758 37 H 4.822921 2.753651 2.729098 4.584930 2.160949 38 H 6.859835 5.077511 4.648856 2.674876 3.403761 39 H 6.179779 5.875622 4.633398 2.675719 3.403881 40 H 3.777962 4.022727 2.686196 4.594123 2.150692 41 H 4.904763 7.145202 6.286119 9.746328 6.909146 42 H 7.650930 10.058979 9.630204 13.903061 10.613133 43 H 6.517112 8.771359 8.654340 13.588138 9.854687 44 H 3.358118 5.097104 4.952382 9.789538 6.060381 45 H 2.577498 3.928723 3.507310 8.031008 4.422299 46 H 2.771911 4.807058 4.203504 8.591571 5.103915 47 H 2.697659 4.501467 4.416768 9.467851 5.611448 48 H 3.440309 5.716731 5.412958 10.250704 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007198 9.044283 9.000860 7.907667 6.705001 27 C 8.681533 9.584466 9.342070 8.136461 7.060616 28 C 10.064742 10.967886 10.702897 9.477252 8.425691 29 C 10.819728 11.822545 11.684534 10.514450 9.381437 30 C 10.294129 11.397374 11.421875 10.345891 9.123419 31 C 8.937381 10.064958 10.149432 9.123940 7.869173 32 H 7.940617 8.373239 8.098054 7.350303 6.863069 33 H 9.044888 10.002094 10.062645 9.176325 8.129637 34 H 5.095229 5.981326 5.821095 4.711772 3.530202 35 H 6.793311 8.061524 8.386154 7.534944 6.162565 36 H 2.942457 4.261707 5.272141 5.280902 4.280842 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147063 1.083879 2.157190 3.407920 3.872800 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242468 9.030489 8.656130 7.397783 6.423741 42 H 11.897794 12.889502 12.723563 11.533878 10.422739 43 H 11.020913 12.176323 12.284272 11.254718 9.999539 44 H 6.997758 8.150158 8.470720 7.718387 6.494106 45 H 5.340761 6.428804 6.725030 6.024323 4.850979 46 H 6.462660 7.449681 7.320096 6.160191 4.928774 47 H 6.816858 7.974135 8.116896 7.144133 5.827949 48 H 7.844613 8.946771 8.938901 7.825420 6.543276 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566437 5.501224 6.282280 7.051011 7.103049 33 H 3.044340 3.530593 3.905538 3.892633 3.446284 34 H 3.196981 3.608851 4.993296 5.876875 5.635210 35 H 2.757779 4.039499 4.998070 5.054817 4.098668 36 H 7.296758 8.317025 9.605672 10.030736 9.208132 37 H 8.305087 9.120047 10.488745 11.129248 10.479342 38 H 10.015572 10.600527 11.984777 12.809252 12.338359 39 H 8.135267 8.179758 9.467694 10.597791 10.570779 40 H 5.900498 6.141373 7.484824 8.489589 8.322621 41 H 2.145855 1.081633 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750504 3.990024 4.925169 4.984078 4.055943 45 H 3.461273 4.469456 5.690247 6.121062 5.430028 46 H 3.332322 3.678558 4.771533 5.477295 5.249528 47 H 4.010724 4.743415 5.667728 5.991372 5.427285 48 H 2.669064 3.205888 3.957443 4.272408 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408696 0.000000 33 H 2.985974 4.162234 0.000000 34 H 4.435168 5.011682 4.928145 0.000000 35 H 2.823038 7.125883 4.723303 3.494283 0.000000 36 H 7.844650 8.822965 8.540717 5.240525 5.211908 37 H 9.100588 8.398262 9.218017 5.625610 6.805886 38 H 10.991386 9.119126 10.834671 7.002008 8.928465 39 H 9.425116 7.398828 9.454933 4.997807 8.072669 40 H 7.126263 6.511546 7.555772 2.755341 5.623750 41 H 3.366938 5.159882 4.110131 3.168628 4.522107 42 H 3.386794 7.810755 4.654718 6.930187 6.062235 43 H 2.135497 7.896177 3.966760 6.556835 4.571287 44 H 2.819280 5.160300 2.701189 3.632107 2.565267 45 H 4.112931 4.601904 3.798866 2.537853 3.069243 46 H 4.259587 7.385467 6.174123 2.651956 3.061315 47 H 4.434031 8.583952 6.759051 3.894341 2.513405 48 H 3.078326 7.834867 5.639189 3.746455 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336555 0.000000 38 H 4.726981 2.457853 0.000000 39 H 6.291340 4.956958 4.302714 0.000000 40 H 4.746943 4.297682 4.956360 2.472531 0.000000 41 H 8.220936 8.792530 10.068858 7.338556 5.459775 42 H 11.094690 12.212331 13.880688 11.576530 9.511224 43 H 9.717308 11.122340 13.085485 11.532081 9.240366 44 H 5.987355 7.000826 8.946542 8.243035 6.075971 45 H 4.834401 5.445763 7.240979 6.599167 4.560146 46 H 5.817982 6.900200 8.476804 6.381428 4.041170 47 H 5.393480 7.007550 8.908236 7.555134 5.156941 48 H 6.714556 8.126170 9.937412 8.086669 5.700748 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472649 5.980937 4.535897 0.000000 45 H 4.538772 7.176187 6.086160 1.772237 0.000000 46 H 3.518015 6.437412 6.084116 4.762109 4.409455 47 H 4.912120 6.911108 6.007962 4.909495 4.851866 48 H 3.563592 5.173873 4.576153 4.425159 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729814 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5166422659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4741876665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000146 0.000015 -0.000002 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 7.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2847 2398. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000213 0.000001559 0.000000947 2 9 0.000000342 0.000001750 0.000001199 3 9 -0.000001577 -0.000000165 -0.000000413 4 8 -0.000000794 -0.000000480 0.000000080 5 7 0.000001520 -0.000000360 0.000000442 6 7 0.000001491 -0.000001280 -0.000000358 7 7 0.000001762 -0.000001216 0.000000105 8 7 -0.000000214 0.000000371 -0.000000024 9 7 -0.000000391 -0.000002954 -0.000002088 10 6 0.000001723 -0.000001464 -0.000000422 11 6 0.000001957 -0.000000201 0.000000004 12 6 0.000000836 0.000000457 0.000000582 13 6 0.000000205 0.000000136 0.000000102 14 6 -0.000000465 0.000000958 0.000000797 15 6 -0.000001328 0.000001347 0.000000284 16 6 -0.000000288 0.000001191 0.000000491 17 6 0.000000234 0.000000941 0.000000704 18 6 -0.000000163 0.000000322 0.000000266 19 6 0.000000223 -0.000002689 -0.000001221 20 6 0.000000042 -0.000000414 -0.000000366 21 6 0.000000547 -0.000000627 -0.000000010 22 6 0.000000127 -0.000001064 -0.000000758 23 6 -0.000000228 -0.000001687 -0.000001433 24 6 -0.000000571 -0.000001634 -0.000001242 25 6 -0.000000563 -0.000001030 -0.000000607 26 6 -0.000000345 0.000000708 0.000000378 27 6 -0.000000657 0.000000046 -0.000000163 28 6 -0.000000641 0.000000146 -0.000000348 29 6 -0.000000633 0.000000965 0.000000428 30 6 -0.000000238 0.000001468 0.000000789 31 6 -0.000000032 0.000001190 0.000000715 32 1 0.000001975 -0.000002187 -0.000000715 33 1 0.000001461 0.000000075 0.000000533 34 1 -0.000000272 -0.000000117 -0.000000494 35 1 -0.000000282 0.000001689 0.000000935 36 1 0.000000230 0.000001127 0.000000757 37 1 0.000000689 -0.000000109 0.000000242 38 1 0.000000657 -0.000001338 -0.000000526 39 1 -0.000000921 -0.000002149 -0.000001618 40 1 -0.000000829 -0.000000938 -0.000000898 41 1 -0.000000982 -0.000000378 -0.000000608 42 1 -0.000000842 0.000000990 0.000000338 43 1 0.000000017 0.000001931 0.000001092 44 1 0.000001204 0.000000878 0.000000821 45 1 0.000001186 0.000000162 0.000000472 46 1 -0.000001885 0.000000845 -0.000000039 47 1 -0.000001824 0.000001754 0.000000562 48 1 -0.000001678 0.000001473 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002954 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000427 RMS 0.000000091 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= -3.18D-09 DEPred=-3.28D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 6.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00011 0.00138 0.00281 0.00346 0.00521 Eigenvalues --- 0.00694 0.00776 0.01040 0.01229 0.01424 Eigenvalues --- 0.01642 0.01812 0.01883 0.01986 0.02012 Eigenvalues --- 0.02084 0.02125 0.02153 0.02176 0.02199 Eigenvalues --- 0.02210 0.02218 0.02236 0.02247 0.02265 Eigenvalues --- 0.02272 0.02298 0.02327 0.02344 0.02465 Eigenvalues --- 0.02497 0.02600 0.03091 0.03459 0.04249 Eigenvalues --- 0.04520 0.04821 0.05157 0.05266 0.05483 Eigenvalues --- 0.05695 0.05934 0.06028 0.06482 0.06748 Eigenvalues --- 0.07443 0.08291 0.09104 0.09461 0.11328 Eigenvalues --- 0.12344 0.13642 0.14303 0.15345 0.15539 Eigenvalues --- 0.15783 0.15943 0.15968 0.15990 0.16000 Eigenvalues --- 0.16009 0.16043 0.16199 0.16939 0.17414 Eigenvalues --- 0.18530 0.19142 0.20450 0.21421 0.21833 Eigenvalues --- 0.22030 0.22302 0.22607 0.22991 0.23339 Eigenvalues --- 0.23954 0.24109 0.24725 0.24861 0.24984 Eigenvalues --- 0.25306 0.25424 0.25847 0.26002 0.26233 Eigenvalues --- 0.28749 0.29171 0.29866 0.30366 0.31733 Eigenvalues --- 0.32553 0.33314 0.33527 0.34413 0.34569 Eigenvalues --- 0.34608 0.34805 0.35133 0.35392 0.35483 Eigenvalues --- 0.35502 0.35510 0.35592 0.35635 0.35667 Eigenvalues --- 0.35852 0.36058 0.36267 0.36790 0.37598 Eigenvalues --- 0.38402 0.38696 0.40680 0.41706 0.42733 Eigenvalues --- 0.43151 0.43415 0.45214 0.45813 0.45897 Eigenvalues --- 0.46108 0.46889 0.47304 0.47650 0.48072 Eigenvalues --- 0.48662 0.48839 0.49775 0.51409 0.51977 Eigenvalues --- 0.53203 0.53315 0.55096 0.55228 0.59771 Eigenvalues --- 0.64755 0.68402 1.27535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-5.18177513D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35444 0.01819 0.28051 0.00186 0.34500 Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 -0.00001 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00192 0.00000 0.00000 0.00001 0.00000 -0.00191 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.508648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992650 7.926522 6.675240 2 9 0 -2.011081 10.810932 2.836070 3 9 0 2.407487 9.475471 -0.003931 4 8 0 1.073047 8.394016 4.466410 5 7 0 1.118137 11.166407 5.086356 6 7 0 2.147318 10.903130 5.923080 7 7 0 2.707422 12.541298 4.468117 8 7 0 -0.510652 7.358258 6.485547 9 7 0 3.788873 4.284131 11.981142 10 6 0 3.071354 11.752131 5.513521 11 6 0 1.472495 12.138292 4.227565 12 6 0 -0.105265 10.395397 5.143723 13 6 0 -0.064987 9.168791 4.191142 14 6 0 -1.364838 8.317875 4.370489 15 6 0 -1.371808 7.102353 3.432282 16 6 0 -1.498405 7.858195 5.798843 17 6 0 -2.208907 7.235785 8.039377 18 6 0 -0.890389 7.007810 7.764738 19 6 0 2.997781 4.746644 11.270295 20 6 0 0.110306 6.430656 8.681420 21 6 0 -0.108049 6.400552 10.064108 22 6 0 0.832987 5.846114 10.916713 23 6 0 2.017879 5.318590 10.390778 24 6 0 2.251900 5.351322 9.011843 25 6 0 1.301489 5.904571 8.168019 26 6 0 0.059985 9.653248 2.749255 27 6 0 1.185423 9.328296 1.994138 28 6 0 1.309443 9.803716 0.698833 29 6 0 0.347711 10.603860 0.104632 30 6 0 -0.780731 10.934344 0.846655 31 6 0 -0.903034 10.458106 2.140653 32 1 0 4.040014 11.808450 5.989548 33 1 0 0.808501 12.516390 3.463614 34 1 0 0.910457 7.951915 5.318855 35 1 0 -2.220222 8.954522 4.134095 36 1 0 -2.757294 7.022061 8.944623 37 1 0 -1.011340 6.828039 10.485220 38 1 0 0.658445 5.828222 11.986297 39 1 0 3.171048 4.943111 8.607431 40 1 0 1.476684 5.926463 7.098932 41 1 0 1.959982 8.709508 2.426675 42 1 0 0.479575 10.958435 -0.910320 43 1 0 -1.565105 11.557154 0.433581 44 1 0 -0.945427 11.045539 4.897727 45 1 0 -0.212811 10.060185 6.175683 46 1 0 -0.491241 6.482462 3.613329 47 1 0 -2.267202 6.499188 3.598981 48 1 0 -1.363667 7.424550 2.388635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901278 0.000000 3 F 8.727660 5.419668 0.000000 4 O 4.650524 4.243977 4.788969 0.000000 5 N 5.469916 3.870679 5.516585 2.841218 0.000000 6 N 5.987087 5.179808 6.102079 3.093801 1.352271 7 N 7.658875 5.284128 5.430328 4.457705 2.190519 8 N 2.553276 5.243179 7.423709 2.767275 4.371806 9 N 9.349260 12.644008 13.133934 8.985436 10.101318 10 C 7.263402 5.821146 6.005512 4.045566 2.083410 11 C 6.608150 3.979126 5.086294 3.773091 1.344489 12 C 4.096081 3.021600 5.801597 2.419236 1.447224 13 C 4.035491 2.884463 4.879120 1.403984 2.488304 14 C 2.848650 2.997901 5.891181 2.440959 3.846006 15 C 3.717951 3.810210 5.632257 2.952140 5.045029 16 C 1.733640 4.214204 7.179398 2.945310 4.277639 17 C 1.718208 6.316266 9.540550 4.987867 5.936274 18 C 2.539791 6.325461 8.793040 4.081129 5.338711 19 C 8.192156 11.532582 12.240034 7.956178 9.109749 20 C 3.986315 7.606262 9.485951 4.748469 6.030551 21 C 4.704672 8.678567 10.823515 6.058310 6.999638 22 C 6.078955 9.901259 11.615152 6.939441 7.898094 23 C 6.761060 10.172117 11.201850 6.741594 7.946282 24 C 6.292589 9.280115 9.915493 5.595412 7.107045 25 C 4.975570 7.967131 8.986397 4.466702 6.100589 26 C 5.264363 2.374255 3.622486 2.358088 2.978485 27 C 6.429151 3.622802 2.346781 2.645305 3.597914 28 C 7.599296 4.075310 1.344367 4.029612 4.598247 29 C 7.842132 3.614905 2.351111 4.943140 5.072237 30 C 6.921848 2.342385 3.607844 4.795037 4.651302 31 C 5.598025 1.354939 4.065017 3.684361 3.641975 32 H 8.062128 6.896029 6.635490 4.772966 3.124955 33 H 6.769799 3.354466 4.881373 4.250830 2.133452 34 H 4.132150 4.782634 5.735362 0.973936 3.229574 35 H 2.847955 2.274833 6.229794 3.357115 4.116293 36 H 2.454290 7.226811 10.619360 6.050468 6.861545 37 H 4.432629 8.681729 11.345464 6.559194 7.245953 38 H 6.777956 10.755483 12.654135 7.956374 8.735944 39 H 7.115144 9.725965 9.761192 5.784324 7.439209 40 H 4.914743 7.361694 7.994530 3.630690 5.624592 41 H 6.572057 4.511423 2.587432 2.246488 3.717386 42 H 8.876349 4.501174 2.595682 5.986458 6.034164 43 H 7.360549 2.554936 4.506252 5.764460 5.385238 44 H 4.132668 2.332614 6.142751 3.360186 2.075689 45 H 3.539715 3.866576 6.737616 2.711303 2.044941 46 H 4.209234 4.652923 5.517725 2.613194 5.167131 47 H 3.467986 4.386202 6.609989 3.937013 5.954472 48 H 4.613084 3.476625 4.914494 3.345831 5.238180 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466239 6.425724 0.000000 9 N 9.121731 11.215877 7.624811 0.000000 10 C 1.319993 1.359449 5.751670 9.905351 0.000000 11 C 2.203584 1.321107 5.646245 11.277030 2.087858 12 C 2.437072 3.601741 3.345003 9.963041 3.473958 13 C 3.301793 4.374559 2.956509 9.969767 4.273050 14 C 4.629182 5.867719 2.474665 10.037622 5.725420 15 C 5.747541 6.877150 3.182688 10.375837 6.759709 16 C 4.751669 6.433604 1.302750 8.885385 6.010560 17 C 6.074935 8.066763 2.305094 7.760357 7.393138 18 C 5.271896 7.377766 1.379616 6.862360 6.578142 19 C 8.198678 10.349424 6.482549 1.159762 9.067674 20 C 5.635679 7.863643 2.463309 5.387726 6.864509 21 C 6.519817 8.772158 3.726311 4.831176 7.710762 22 C 7.227534 9.482794 4.871055 3.508569 8.311787 23 C 7.152914 9.365944 5.079818 2.595338 8.141738 24 C 6.354052 8.517553 4.247547 3.509689 7.340307 25 C 5.544436 7.727358 2.868409 4.832475 6.661286 26 C 3.999041 4.278345 4.421819 11.311929 4.595086 27 C 4.340730 4.331331 5.189458 11.487463 4.670949 28 C 5.404027 4.863764 6.540571 12.802496 5.484694 29 C 6.097744 5.325589 7.210187 13.886398 6.163833 30 C 5.860421 5.278683 6.682697 13.750760 6.106305 31 C 4.879493 4.774114 5.351740 12.528655 5.370893 32 H 2.099124 2.151191 6.384261 9.621728 1.080776 33 H 3.231719 2.148382 6.121974 12.214786 3.147493 34 H 3.256469 5.001527 1.932136 8.131666 4.375958 35 H 5.106167 6.103949 3.316627 10.931510 6.142491 36 H 6.946052 8.964608 3.347758 7.718096 8.253433 37 H 6.884519 9.092637 4.065612 5.634829 8.101410 38 H 8.045746 10.285267 5.828039 3.490533 9.100090 39 H 6.616313 8.664948 4.887765 3.492547 7.479637 40 H 5.157480 7.224399 2.525032 5.646189 6.244590 41 H 4.131819 4.405538 4.940077 10.687219 4.474519 42 H 7.034187 6.032938 8.284967 14.889177 6.972303 43 H 6.659162 5.958230 7.441028 14.659745 6.880448 44 H 3.261395 3.970537 4.038099 10.876810 4.124682 45 H 2.518843 4.195171 2.735897 9.114803 3.753249 46 H 5.642628 6.904462 3.002838 9.652582 6.638691 47 H 6.654633 7.874603 3.486508 10.575592 7.730398 48 H 6.076169 6.861422 4.185298 11.332568 6.939904 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344116 1.553575 0.000000 14 C 4.760932 2.549611 1.563918 0.000000 15 C 5.838083 3.921390 2.560042 1.535505 0.000000 16 C 5.441911 2.967729 2.521320 1.506433 2.487556 17 C 7.219225 4.774230 4.810595 3.917156 4.684428 18 C 6.664582 4.354525 4.256961 3.669100 4.360146 19 C 10.322936 8.892255 8.891026 8.910300 9.277775 20 C 7.366783 5.317983 5.262196 4.931710 5.495569 21 C 8.335768 6.337901 6.492823 6.137829 6.787542 22 C 9.205714 7.409704 7.555121 7.334377 7.902909 23 C 9.208202 7.603506 7.589327 7.528769 7.943076 24 C 8.340249 6.779475 6.571164 6.589643 6.879598 25 C 7.376700 5.594000 5.323340 5.230159 5.568519 26 C 3.218079 2.512284 1.526221 2.538058 3.003934 27 C 3.600929 3.567137 2.532941 3.629301 3.682731 28 C 4.234240 4.701971 3.806364 4.779180 4.685959 29 C 4.540727 5.063703 4.350782 5.133818 5.127431 30 C 4.237578 4.383094 3.849033 4.427697 4.660364 31 C 3.580693 3.107860 2.563037 3.125063 3.626174 32 H 3.131379 4.460435 5.201259 6.634598 7.614117 33 H 1.080494 2.855931 3.535349 4.813871 5.836653 34 H 4.362632 2.651974 1.924582 2.492045 3.080526 35 H 4.876606 2.751093 2.166611 1.092193 2.154734 36 H 8.143560 5.732320 5.869630 4.953864 5.684357 37 H 8.574757 6.486802 6.781602 6.303531 7.067469 38 H 10.033822 8.262152 8.511592 8.263932 8.883496 39 H 8.592959 7.242854 6.916062 7.065053 7.216788 40 H 6.843361 5.128039 4.620031 4.608416 4.789671 41 H 3.903513 3.806550 2.724846 3.871204 3.833408 42 H 5.364310 6.108231 5.433625 6.185577 6.095505 43 H 4.894799 5.066187 4.698286 5.102184 5.373530 44 H 2.736708 1.090445 2.190118 2.809633 4.228244 45 H 3.309675 1.090355 2.180559 2.760712 4.197414 46 H 6.018468 4.219259 2.780634 2.169148 1.091989 47 H 6.795583 4.715999 3.511010 2.171891 1.092396 48 H 5.800417 4.242643 2.824531 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735259 6.613944 5.702602 0.000000 20 C 3.596536 2.537558 1.474721 4.227965 0.000000 21 C 4.717023 3.034923 2.503582 3.719741 1.400147 22 C 5.972978 4.411731 3.775515 2.453606 2.420846 23 C 6.316623 5.202927 4.267034 1.435576 2.792389 24 C 5.538283 4.939200 3.764732 2.454095 2.420861 25 C 4.155605 3.756536 2.486785 3.720527 1.399737 26 C 3.866624 6.243187 5.749488 10.262238 6.751163 27 C 4.882613 7.241892 6.556940 10.503489 7.366949 28 C 6.138336 8.535611 7.910965 11.839775 8.748552 29 C 6.585656 8.991129 8.552291 12.884172 9.541136 30 C 5.873833 8.213055 7.955473 12.697128 9.080787 31 C 4.527290 6.847160 6.598108 11.453712 7.747828 32 H 6.805510 8.009999 7.106779 8.879282 7.183972 33 H 5.698586 7.610989 7.192381 11.229700 8.046685 34 H 2.458005 4.200538 3.180679 7.074626 3.776416 35 H 2.119985 4.266780 4.328939 9.790768 5.699072 36 H 3.489965 1.079757 2.208544 6.611139 2.939756 37 H 4.822923 2.753647 2.729097 4.584931 2.160948 38 H 6.859838 5.077511 4.648857 2.674876 3.403762 39 H 6.179780 5.875624 4.633399 2.675718 3.403882 40 H 3.777960 4.022729 2.686195 4.594125 2.150691 41 H 4.904763 7.145203 6.286120 9.746330 6.909147 42 H 7.650932 10.058983 9.630206 13.903061 10.613134 43 H 6.517114 8.771365 8.654342 13.588133 9.854686 44 H 3.358118 5.097115 4.952377 9.789514 6.060367 45 H 2.577502 3.928739 3.507306 8.030983 4.422285 46 H 2.771912 4.807055 4.203511 8.591593 5.103929 47 H 2.697655 4.501454 4.416768 9.467867 5.611455 48 H 3.440308 5.716725 5.412961 10.250722 6.539079 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788819 2.426245 1.399036 0.000000 25 C 2.414114 2.788948 2.407747 1.386148 0.000000 26 C 8.007206 9.044289 9.000860 7.907658 6.704991 27 C 8.681542 9.584475 9.342071 8.136454 7.060607 28 C 10.064750 10.967894 10.702899 9.477245 8.425683 29 C 10.819736 11.822552 11.684535 10.514442 9.381430 30 C 10.294135 11.397379 11.421874 10.345882 9.123411 31 C 8.937387 10.064963 10.149430 9.123930 7.869164 32 H 7.940645 8.373257 8.098034 7.350247 6.863020 33 H 9.044892 10.002093 10.062630 9.176298 8.129613 34 H 5.095244 5.981339 5.821099 4.711764 3.530193 35 H 6.793313 8.061526 8.386155 7.534942 6.162564 36 H 2.942451 4.261703 5.272140 5.280901 4.280843 37 H 1.084442 2.133520 3.385783 3.873018 3.401674 38 H 2.147064 1.083879 2.157189 3.407919 3.872800 39 H 3.872793 3.408039 2.156643 1.083982 2.147729 40 H 3.395352 3.872500 3.390967 2.142656 1.083569 41 H 8.242477 9.030498 8.656132 7.397775 6.423731 42 H 11.897802 12.889509 12.723563 11.533871 10.422731 43 H 11.020918 12.176325 12.284268 11.254709 9.999530 44 H 6.997757 8.150152 8.470699 7.718352 6.494074 45 H 5.340762 6.428799 6.725008 6.024284 4.850941 46 H 6.462670 7.449694 7.320117 6.160216 4.928798 47 H 6.816857 7.974138 8.116911 7.144155 5.827970 48 H 7.844619 8.946780 8.938916 7.825438 6.543292 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442928 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566420 5.501196 6.282249 7.050984 7.103027 33 H 3.044366 3.530633 3.905580 3.892667 3.446302 34 H 3.196979 3.608846 4.993291 5.876871 5.635208 35 H 2.757778 4.039497 4.998069 5.054816 4.098669 36 H 7.296765 8.317029 9.605676 10.030742 9.208140 37 H 8.305100 9.120062 10.488759 11.129261 10.479354 38 H 10.015583 10.600541 11.984790 12.809263 12.338368 39 H 8.135252 8.179743 9.467681 10.597778 10.570765 40 H 5.900479 6.141354 7.484807 8.489573 8.322605 41 H 2.145854 1.081633 2.146143 3.402921 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162386 43 H 3.410004 3.868921 3.377563 2.162370 1.083405 44 H 2.750501 3.990021 4.925167 4.984079 4.055943 45 H 3.461274 4.469455 5.690247 6.121064 5.430029 46 H 3.332319 3.678553 4.771528 5.477290 5.249527 47 H 4.010727 4.743416 5.667730 5.991376 5.427293 48 H 2.669068 3.205890 3.957446 4.272411 3.877650 31 32 33 34 35 31 C 0.000000 32 H 6.408678 0.000000 33 H 2.985985 4.162235 0.000000 34 H 4.435167 5.011669 4.928158 0.000000 35 H 2.823040 7.125880 4.723305 3.494285 0.000000 36 H 7.844660 8.823003 8.540726 5.240536 5.211912 37 H 9.100599 8.398317 9.218032 5.625631 6.805888 38 H 10.991394 9.119163 10.834677 7.002026 8.928468 39 H 9.425101 7.398737 9.454895 4.997791 8.072667 40 H 7.126246 6.511465 7.555736 2.755312 5.623746 41 H 3.366938 5.159850 4.110170 3.168621 4.522104 42 H 3.386795 7.810726 4.654752 6.930183 6.062235 43 H 2.135495 7.896157 3.966767 6.556833 4.571288 44 H 2.819278 5.160303 2.701175 3.632102 2.565265 45 H 4.112932 4.601912 3.798860 2.537851 3.069245 46 H 4.259588 7.385448 6.174141 2.651955 3.061316 47 H 4.434040 8.583942 6.759068 3.894342 2.513409 48 H 3.078334 7.834853 5.639213 3.746457 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336545 0.000000 38 H 4.726976 2.457854 0.000000 39 H 6.291341 4.956956 4.302712 0.000000 40 H 4.746945 4.297680 4.956360 2.472533 0.000000 41 H 8.220938 8.792544 10.068872 7.338541 5.459753 42 H 11.094695 12.212344 13.880699 11.576517 9.511209 43 H 9.717316 11.122348 13.085491 11.532066 9.240350 44 H 5.987371 7.000838 8.946543 8.242991 6.075925 45 H 4.834421 5.445780 7.240983 6.599117 4.560092 46 H 5.817977 6.900204 8.476816 6.381459 4.041200 47 H 5.393466 7.007540 8.908236 7.555164 5.156971 48 H 6.714549 8.126170 9.937420 8.086693 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950531 2.518978 0.000000 44 H 4.472644 5.980939 4.535896 0.000000 45 H 4.538768 7.176189 6.086161 1.772236 0.000000 46 H 3.518007 6.437408 6.084116 4.762104 4.409453 47 H 4.912118 6.911112 6.007971 4.909495 4.851867 48 H 3.563594 5.173876 4.576158 4.425158 4.755288 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729815 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5167046875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4742500966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000005 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3667 3479. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2952 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000395 0.000001255 0.000000983 2 9 0.000000471 0.000001579 0.000001237 3 9 -0.000001672 -0.000000145 -0.000000339 4 8 -0.000000774 -0.000001041 0.000001157 5 7 0.000002670 0.000000562 0.000000234 6 7 0.000001117 -0.000001573 0.000000382 7 7 0.000001550 -0.000001083 -0.000000510 8 7 0.000000396 0.000000023 -0.000000458 9 7 -0.000000108 -0.000002792 -0.000002005 10 6 0.000001340 -0.000001632 -0.000000622 11 6 0.000002288 0.000000015 0.000000043 12 6 0.000000204 0.000000425 0.000000807 13 6 0.000000296 -0.000000127 -0.000000275 14 6 -0.000000921 0.000000361 0.000001041 15 6 -0.000000863 0.000001386 0.000000216 16 6 -0.000000254 0.000001953 0.000000652 17 6 0.000000297 0.000001259 0.000000794 18 6 -0.000000321 0.000000355 0.000000170 19 6 -0.000000557 -0.000002871 -0.000001538 20 6 0.000000146 -0.000000560 -0.000000499 21 6 0.000000740 -0.000000725 0.000000361 22 6 -0.000000201 -0.000000743 -0.000000726 23 6 0.000000050 -0.000001526 -0.000001815 24 6 -0.000000220 -0.000001719 -0.000001257 25 6 -0.000000553 -0.000001036 -0.000000280 26 6 -0.000000512 0.000000977 0.000000666 27 6 -0.000000479 0.000000005 -0.000000233 28 6 -0.000000646 0.000000142 -0.000000632 29 6 -0.000000551 0.000001038 0.000000762 30 6 -0.000000276 0.000001529 0.000000666 31 6 -0.000000254 0.000001000 0.000000616 32 1 0.000001932 -0.000002153 -0.000000691 33 1 0.000001525 -0.000000133 0.000000732 34 1 -0.000000105 -0.000000002 -0.000000683 35 1 -0.000000375 0.000001681 0.000000951 36 1 -0.000000054 0.000001197 0.000000681 37 1 0.000000655 -0.000000154 0.000000411 38 1 0.000000492 -0.000001216 -0.000000539 39 1 -0.000001014 -0.000002214 -0.000001797 40 1 -0.000000686 -0.000001130 -0.000001025 41 1 -0.000001056 -0.000000372 -0.000000833 42 1 -0.000000941 0.000001030 0.000000288 43 1 0.000000121 0.000001934 0.000000951 44 1 0.000001200 0.000001023 0.000000891 45 1 0.000001314 -0.000000035 0.000000383 46 1 -0.000002211 0.000000943 -0.000000028 47 1 -0.000001857 0.000001806 0.000000605 48 1 -0.000001734 0.000001505 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000001061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000948 RMS 0.000000254 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.82D-12 DEPred=-1.51D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00037 0.00251 0.00302 0.00496 0.00566 Eigenvalues --- 0.00733 0.00810 0.01148 0.01440 0.01583 Eigenvalues --- 0.01741 0.01804 0.01906 0.01991 0.02087 Eigenvalues --- 0.02106 0.02150 0.02165 0.02184 0.02193 Eigenvalues --- 0.02213 0.02219 0.02237 0.02246 0.02264 Eigenvalues --- 0.02279 0.02305 0.02317 0.02362 0.02448 Eigenvalues --- 0.02501 0.02991 0.03082 0.03633 0.04208 Eigenvalues --- 0.04590 0.04836 0.05341 0.05378 0.05509 Eigenvalues --- 0.05517 0.05966 0.06061 0.06999 0.07158 Eigenvalues --- 0.07859 0.08228 0.08847 0.09249 0.11529 Eigenvalues --- 0.12560 0.14090 0.15106 0.15551 0.15678 Eigenvalues --- 0.15832 0.15922 0.15978 0.15989 0.15997 Eigenvalues --- 0.16006 0.16034 0.16197 0.17401 0.18163 Eigenvalues --- 0.18576 0.19793 0.20449 0.21621 0.21909 Eigenvalues --- 0.22342 0.22644 0.22800 0.23161 0.23580 Eigenvalues --- 0.23868 0.24142 0.24607 0.24769 0.24925 Eigenvalues --- 0.25019 0.25464 0.25692 0.26356 0.26515 Eigenvalues --- 0.28817 0.29385 0.29939 0.30786 0.31699 Eigenvalues --- 0.32669 0.33436 0.34132 0.34435 0.34497 Eigenvalues --- 0.34609 0.34816 0.35064 0.35318 0.35455 Eigenvalues --- 0.35505 0.35510 0.35549 0.35603 0.35637 Eigenvalues --- 0.35866 0.36203 0.36343 0.36642 0.37037 Eigenvalues --- 0.38224 0.38800 0.39987 0.40734 0.42620 Eigenvalues --- 0.43097 0.43812 0.43839 0.45439 0.45938 Eigenvalues --- 0.46241 0.46323 0.47080 0.47401 0.48041 Eigenvalues --- 0.48414 0.48691 0.49793 0.50306 0.51274 Eigenvalues --- 0.52586 0.53316 0.54229 0.56184 0.59141 Eigenvalues --- 0.64207 0.68992 1.27182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.11756304D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15488 0.47836 0.01792 0.34186 0.00698 Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00001 0.00001 -3.10927 D102 0.02669 0.00000 0.00000 0.00000 0.00001 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 -0.00001 -0.00001 3.10816 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00351 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 -0.00001 3.13187 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 -0.00001 -0.00871 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.010628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992650 7.926505 6.675220 2 9 0 -2.011097 10.810920 2.836072 3 9 0 2.407470 9.475496 -0.003949 4 8 0 1.073037 8.394004 4.466394 5 7 0 1.118147 11.166372 5.086388 6 7 0 2.147283 10.903092 5.923166 7 7 0 2.707486 12.541220 4.468195 8 7 0 -0.510651 7.358247 6.485527 9 7 0 3.788900 4.284214 11.981153 10 6 0 3.071356 11.752064 5.513628 11 6 0 1.472559 12.138242 4.227602 12 6 0 -0.105276 10.395386 5.143713 13 6 0 -0.064996 9.168780 4.191126 14 6 0 -1.364849 8.317868 4.370475 15 6 0 -1.371833 7.102352 3.432260 16 6 0 -1.498408 7.858180 5.798825 17 6 0 -2.208902 7.235782 8.039362 18 6 0 -0.890384 7.007806 7.764720 19 6 0 2.997804 4.746711 11.270300 20 6 0 0.110315 6.430664 8.681406 21 6 0 -0.108040 6.400574 10.064097 22 6 0 0.833003 5.846157 10.916706 23 6 0 2.017899 5.318636 10.390775 24 6 0 2.251919 5.351351 9.011840 25 6 0 1.301502 5.904583 8.168011 26 6 0 0.059970 9.653242 2.749242 27 6 0 1.185408 9.328299 1.994120 28 6 0 1.309427 9.803734 0.698819 29 6 0 0.347694 10.603884 0.104629 30 6 0 -0.780750 10.934354 0.846656 31 6 0 -0.903053 10.458103 2.140649 32 1 0 4.039998 11.808372 5.989695 33 1 0 0.808605 12.516334 3.463614 34 1 0 0.910445 7.951897 5.318833 35 1 0 -2.220231 8.954523 4.134091 36 1 0 -2.757290 7.022074 8.944611 37 1 0 -1.011334 6.828059 10.485203 38 1 0 0.658459 5.828275 11.986289 39 1 0 3.171068 4.943142 8.607430 40 1 0 1.476699 5.926462 7.098923 41 1 0 1.959971 8.709509 2.426646 42 1 0 0.479552 10.958471 -0.910320 43 1 0 -1.565124 11.557166 0.433583 44 1 0 -0.945418 11.045548 4.897700 45 1 0 -0.212851 10.060160 6.175665 46 1 0 -0.491279 6.482444 3.613308 47 1 0 -2.267238 6.499199 3.598953 48 1 0 -1.363685 7.424551 2.388612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901261 0.000000 3 F 8.727655 5.419668 0.000000 4 O 4.650513 4.243974 4.788977 0.000000 5 N 5.469898 3.870715 5.516606 2.841207 0.000000 6 N 5.987033 5.179843 6.102165 3.093819 1.352270 7 N 7.658858 5.284202 5.430354 4.457671 2.190517 8 N 2.553276 5.243169 7.423709 2.767265 4.371772 9 N 9.349257 12.643985 13.133941 8.985426 10.101228 10 C 7.263358 5.821202 6.005594 4.045560 2.083410 11 C 6.608150 3.979196 5.086286 3.773057 1.344489 12 C 4.096073 3.021594 5.801596 2.419238 1.447229 13 C 4.035484 2.884459 4.879120 1.403984 2.488312 14 C 2.848640 2.997890 5.891186 2.440959 3.846008 15 C 3.717939 3.810194 5.632270 2.952149 5.045037 16 C 1.733636 4.214194 7.179399 2.945303 4.277624 17 C 1.718208 6.316247 9.540548 4.987855 5.936232 18 C 2.539791 6.325445 8.793040 4.081118 5.338664 19 C 8.192153 11.532559 12.240040 7.956168 9.109661 20 C 3.986316 7.606246 9.485953 4.748459 6.030490 21 C 4.704670 8.678544 10.823515 6.058298 6.999568 22 C 6.078952 9.901233 11.615151 6.939428 7.898013 23 C 6.761059 10.172096 11.201854 6.741583 7.946200 24 C 6.292592 9.280104 9.915504 5.595408 7.106975 25 C 4.975574 7.967123 8.986407 4.466697 6.100529 26 C 5.264353 2.374253 3.622486 2.358091 2.978515 27 C 6.429144 3.622802 2.346781 2.645312 3.597938 28 C 7.599291 4.075310 1.344366 4.029620 4.598275 29 C 7.842125 3.614905 2.351112 4.943146 5.072270 30 C 6.921837 2.342384 3.607844 4.795040 4.651341 31 C 5.598013 1.354937 4.065018 3.684362 3.642015 32 H 8.062070 6.896085 6.635602 4.772967 3.124954 33 H 6.769822 3.354544 4.881297 4.250777 2.133450 34 H 4.132140 4.782627 5.735367 0.973933 3.229554 35 H 2.847945 2.274819 6.229799 3.357115 4.116299 36 H 2.454286 7.226784 10.619357 6.050456 6.861494 37 H 4.432624 8.681700 11.345459 6.559180 7.245886 38 H 6.777950 10.755453 12.654132 7.956360 8.735859 39 H 7.115146 9.725957 9.761207 5.784320 7.439141 40 H 4.914750 7.361695 7.994546 3.630691 5.624546 41 H 6.572057 4.511423 2.587427 2.246502 3.717402 42 H 8.876341 4.501173 2.595687 5.986466 6.034197 43 H 7.360541 2.554941 4.506250 5.764464 5.385281 44 H 4.132695 2.332602 6.142725 3.360189 2.075693 45 H 3.539678 3.866550 6.737621 2.711309 2.044942 46 H 4.209213 4.652918 5.517758 2.613216 5.167146 47 H 3.467974 4.386176 6.610003 3.937025 5.954477 48 H 4.613078 3.476616 4.914502 3.345837 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466183 6.425670 0.000000 9 N 9.121604 11.215709 7.624809 0.000000 10 C 1.319995 1.359448 5.751608 9.905177 0.000000 11 C 2.203584 1.321106 5.646211 11.276911 2.087857 12 C 2.437076 3.601744 3.344997 9.963012 3.473962 13 C 3.301815 4.374560 2.956504 9.969755 4.273064 14 C 4.629180 5.867722 2.474665 10.037624 5.725419 15 C 5.747558 6.877157 3.182696 10.375868 6.759723 16 C 4.751633 6.433582 1.302751 8.885384 6.010526 17 C 6.074850 8.066708 2.305094 7.760354 7.393056 18 C 5.271812 7.377697 1.379617 6.862357 6.578054 19 C 8.198552 10.349265 6.482548 1.159762 9.067505 20 C 5.635578 7.863545 2.463310 5.387723 6.864392 21 C 6.519698 8.772048 3.726311 4.831172 7.710627 22 C 7.227404 9.482660 4.871054 3.508567 8.311631 23 C 7.152791 9.365800 5.079817 2.595337 8.141581 24 C 6.353951 8.517422 4.247550 3.509687 7.340170 25 C 5.544346 7.727249 2.868413 4.832472 6.661169 26 C 3.999099 4.278382 4.421814 11.311921 4.595142 27 C 4.340804 4.331354 5.189456 11.487462 4.671014 28 C 5.404108 4.863804 6.540571 12.802497 5.484776 29 C 6.097821 5.325655 7.210185 13.886394 6.163922 30 C 5.860487 5.278764 6.682691 13.750748 6.106390 31 C 4.879549 4.774184 5.351734 12.528641 5.370964 32 H 2.099125 2.151189 6.384189 9.621516 1.080776 33 H 3.231718 2.148383 6.121949 12.214681 3.147493 34 H 3.256461 5.001482 1.932125 8.131661 4.375929 35 H 5.106162 6.103967 3.316627 10.931506 6.142496 36 H 6.945954 8.964544 3.347760 7.718099 8.253337 37 H 6.884399 9.092536 4.065611 5.634826 8.101281 38 H 8.045609 10.285129 5.828037 3.490532 9.099928 39 H 6.616224 8.664812 4.887766 3.492550 7.479504 40 H 5.157415 7.224305 2.525039 5.646186 6.244496 41 H 4.131894 4.405531 4.940081 10.687227 4.474570 42 H 7.034268 6.033009 8.284966 14.889176 6.972399 43 H 6.659227 5.958326 7.441025 14.659732 6.880537 44 H 3.261392 3.970543 4.038120 10.876797 4.124683 45 H 2.518834 4.195174 2.735879 9.114782 3.753246 46 H 5.642657 6.904469 3.002839 9.652615 6.638711 47 H 6.654640 7.874609 3.486526 10.575643 7.730405 48 H 6.076201 6.861443 4.185304 11.332593 6.939934 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344115 1.553578 0.000000 14 C 4.760941 2.549608 1.563917 0.000000 15 C 5.838092 3.921391 2.560044 1.535505 0.000000 16 C 5.441904 2.967726 2.521317 1.506430 2.487554 17 C 7.219195 4.774214 4.810586 3.917150 4.684429 18 C 6.664539 4.354511 4.256953 3.669098 4.360154 19 C 10.322823 8.892227 8.891015 8.910301 9.277803 20 C 7.366717 5.317967 5.262189 4.931711 5.495586 21 C 8.335694 6.337878 6.492812 6.137826 6.787557 22 C 9.205621 7.409676 7.555108 7.334374 7.902927 23 C 9.208101 7.603481 7.589316 7.528770 7.943101 24 C 8.340158 6.779459 6.571161 6.589651 6.879630 25 C 7.376624 5.593989 5.323337 5.230167 5.568547 26 C 3.218102 2.512285 1.526220 2.538057 3.003933 27 C 3.600927 3.567138 2.532942 3.629304 3.682739 28 C 4.234247 4.701970 3.806364 4.779185 4.685970 29 C 4.540759 5.063697 4.350781 5.133821 5.127439 30 C 4.237634 4.383087 3.849030 4.427694 4.660362 31 C 3.580751 3.107857 2.563035 3.125058 3.626166 32 H 3.131378 4.460439 5.201276 6.634595 7.614132 33 H 1.080494 2.855930 3.535332 4.813878 5.836651 34 H 4.362595 2.651979 1.924581 2.492043 3.080532 35 H 4.876629 2.751083 2.166609 1.092193 2.154735 36 H 8.143523 5.732297 5.869618 4.953856 5.684360 37 H 8.574692 6.486777 6.781588 6.303522 7.067475 38 H 10.033726 8.262121 8.511577 8.263926 8.883511 39 H 8.592863 7.242840 6.916059 7.065062 7.216822 40 H 6.843296 5.128038 4.620036 4.608431 4.789705 41 H 3.903489 3.806558 2.724851 3.871212 3.833423 42 H 5.364342 6.108224 5.433625 6.185580 6.095513 43 H 4.894870 5.066183 4.698286 5.102184 5.373526 44 H 2.736717 1.090446 2.190124 2.809649 4.228255 45 H 3.309680 1.090355 2.180554 2.760687 4.197397 46 H 6.018477 4.219271 2.780646 2.169148 1.091988 47 H 6.795593 4.715997 3.511011 2.171890 1.092396 48 H 5.800435 4.242644 2.824533 2.173890 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735257 6.613942 5.702599 0.000000 20 C 3.596536 2.537559 1.474722 4.227961 0.000000 21 C 4.717021 3.034921 2.503582 3.719738 1.400149 22 C 5.972974 4.411729 3.775513 2.453604 2.420845 23 C 6.316622 5.202926 4.267032 1.435575 2.792386 24 C 5.538287 4.939203 3.764734 2.454093 2.420862 25 C 4.155609 3.756539 2.486787 3.720524 1.399737 26 C 3.866619 6.243177 5.749481 10.262229 6.751157 27 C 4.882612 7.241887 6.556938 10.503487 7.366948 28 C 6.138336 8.535607 7.910963 11.839776 8.748552 29 C 6.585655 8.991122 8.552287 12.884167 9.541133 30 C 5.873828 8.213043 7.955465 12.697116 9.080778 31 C 4.527284 6.847146 6.598098 11.453698 7.747818 32 H 6.805468 8.009898 7.106674 8.879077 7.183833 33 H 5.698589 7.610982 7.192355 11.229603 8.046636 34 H 2.457997 4.200527 3.180670 7.074620 3.776408 35 H 2.119984 4.266771 4.328934 9.790763 5.699069 36 H 3.489961 1.079757 2.208548 6.611143 2.939762 37 H 4.822917 2.753642 2.729096 4.584929 2.160949 38 H 6.859833 5.077507 4.648855 2.674875 3.403760 39 H 6.179784 5.875626 4.633399 2.675721 3.403881 40 H 3.777970 4.022736 2.686200 4.594122 2.150692 41 H 4.904767 7.145205 6.286124 9.746337 6.909153 42 H 7.650932 10.058977 9.630203 13.903059 10.613133 43 H 6.517113 8.771355 8.654335 13.588121 9.854679 44 H 3.358145 5.097132 4.952393 9.789503 6.060376 45 H 2.577476 3.928702 3.507280 8.030962 4.422264 46 H 2.771902 4.807046 4.203512 8.591623 5.103941 47 H 2.697659 4.501464 4.416788 9.467916 5.611487 48 H 3.440310 5.716729 5.412968 10.250745 6.539093 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426246 1.399034 0.000000 25 C 2.414116 2.788947 2.407745 1.386148 0.000000 26 C 8.007195 9.044276 9.000851 7.907658 6.704991 27 C 8.681539 9.584469 9.342069 8.136459 7.060612 28 C 10.064747 10.967889 10.702899 9.477253 8.425691 29 C 10.819728 11.822542 11.684530 10.514447 9.381435 30 C 10.294120 11.397361 11.421862 10.345881 9.123410 31 C 8.937372 10.064945 10.149417 9.123927 7.869162 32 H 7.940481 8.373068 8.097843 7.350082 6.862882 33 H 9.044840 10.002021 10.062545 9.176217 8.129548 34 H 5.095238 5.981331 5.821093 4.711762 3.530190 35 H 6.793304 8.061516 8.386150 7.534947 6.162569 36 H 2.942454 4.261706 5.272145 5.280910 4.280851 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147061 1.083879 2.157191 3.407920 3.872799 39 H 3.872794 3.408041 2.156645 1.083982 2.147727 40 H 3.395355 3.872500 3.390965 2.142656 1.083569 41 H 8.242482 9.030502 8.656138 7.397787 6.423743 42 H 11.897795 12.889500 12.723561 11.533879 10.422739 43 H 11.020904 12.176308 12.284257 11.254708 9.999531 44 H 6.997760 8.150146 8.470693 7.718355 6.494083 45 H 5.340736 6.428771 6.724987 6.024274 4.850931 46 H 6.462681 7.449711 7.320142 6.160248 4.928824 47 H 6.816886 7.974174 8.116955 7.144206 5.828015 48 H 7.844631 8.946795 8.938937 7.825465 6.543315 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428798 1.385003 0.000000 30 C 2.442927 2.786012 2.380966 1.390396 0.000000 31 C 1.394848 2.378990 2.720687 2.393950 1.384265 32 H 5.566483 5.501278 6.282352 7.051092 7.103123 33 H 3.044352 3.530575 3.905524 3.892646 3.446328 34 H 3.196979 3.608851 4.993296 5.876874 5.635207 35 H 2.757777 4.039500 4.998073 5.054819 4.098667 36 H 7.296752 8.317023 9.605670 10.030731 9.208123 37 H 8.305085 9.120053 10.488750 11.129247 10.479333 38 H 10.015568 10.600533 11.984782 12.809249 12.338347 39 H 8.135253 8.179751 9.467691 10.597786 10.570767 40 H 5.900486 6.141365 7.484821 8.489587 8.322614 41 H 2.145857 1.081632 2.146141 3.402919 3.867539 42 H 3.907949 3.404624 2.147427 1.083162 2.162385 43 H 3.410005 3.868921 3.377561 2.162367 1.083405 44 H 2.750489 3.990005 4.925142 4.984048 4.055913 45 H 3.461270 4.469460 5.690248 6.121056 5.430015 46 H 3.332333 3.678579 4.771556 5.477314 5.249539 47 H 4.010722 4.743423 5.667738 5.991378 5.427282 48 H 2.669066 3.205895 3.957454 4.272418 3.877650 31 32 33 34 35 31 C 0.000000 32 H 6.408754 0.000000 33 H 2.986022 4.162234 0.000000 34 H 4.435165 5.011642 4.928113 0.000000 35 H 2.823035 7.125881 4.723335 3.494282 0.000000 36 H 7.844641 8.822885 8.540716 5.240526 5.211899 37 H 9.100579 8.398159 9.217991 5.625623 6.805873 38 H 10.991372 9.118964 10.834605 7.002017 8.928454 39 H 9.425100 7.398578 9.454804 4.997789 8.072673 40 H 7.126252 6.511355 7.555676 2.755313 5.623760 41 H 3.366939 5.159920 4.110093 3.168632 4.522111 42 H 3.386794 7.810845 4.654730 6.930188 6.062237 43 H 2.135498 7.896257 3.966823 6.556833 4.571288 44 H 2.819258 5.160303 2.701187 3.632114 2.565275 45 H 4.112918 4.601908 3.798866 2.537859 3.069207 46 H 4.259594 7.385471 6.174135 2.651968 3.061317 47 H 4.434024 8.583949 6.759071 3.894353 2.513403 48 H 3.078329 7.834888 5.639214 3.746459 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336541 0.000000 38 H 4.726976 2.457852 0.000000 39 H 6.291349 4.956958 4.302715 0.000000 40 H 4.746956 4.297683 4.956360 2.472529 0.000000 41 H 8.220940 8.792545 10.068874 7.338554 5.459769 42 H 11.094685 12.212330 13.880686 11.576529 9.511225 43 H 9.717299 11.122328 13.085470 11.532068 9.240361 44 H 5.987380 7.000839 8.946533 8.242992 6.075942 45 H 4.834377 5.445748 7.240952 6.599111 4.560093 46 H 5.817971 6.900206 8.476830 6.381496 4.041233 47 H 5.393478 7.007558 8.908268 7.555218 5.157022 48 H 6.714554 8.126176 9.937432 8.086722 5.700796 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518971 0.000000 44 H 4.472636 5.980904 4.535871 0.000000 45 H 4.538784 7.176181 6.086146 1.772241 0.000000 46 H 3.518041 6.437433 6.084126 4.762123 4.409450 47 H 4.912135 6.911115 6.007958 4.909505 4.851844 48 H 3.563601 5.173884 4.576158 4.425165 4.755273 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729820 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5179402292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4754857025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000044 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2927 902. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 -0.000000187 0.000001594 0.000001991 2 9 -0.000000373 0.000001824 0.000001192 3 9 -0.000001439 -0.000000065 -0.000000517 4 8 -0.000000239 0.000000502 -0.000001957 5 7 -0.000000631 -0.000000283 0.000001224 6 7 0.000002329 -0.000001820 -0.000001443 7 7 0.000001976 0.000000652 -0.000000038 8 7 -0.000000831 0.000000324 -0.000000213 9 7 0.000000217 -0.000002998 -0.000001706 10 6 0.000000761 -0.000002649 0.000000583 11 6 0.000001745 -0.000002309 -0.000001767 12 6 0.000002618 0.000000861 0.000000872 13 6 0.000000244 0.000001094 0.000000419 14 6 -0.000001036 0.000000380 -0.000000791 15 6 -0.000001714 0.000000937 0.000000158 16 6 0.000000496 0.000001629 0.000000677 17 6 -0.000000143 0.000001219 0.000000894 18 6 0.000000310 0.000000028 0.000000606 19 6 -0.000000281 -0.000003014 -0.000001403 20 6 -0.000000522 -0.000000102 -0.000000175 21 6 0.000000559 -0.000000210 -0.000001604 22 6 0.000000188 -0.000001451 -0.000000032 23 6 -0.000000224 -0.000001595 -0.000000775 24 6 -0.000000716 -0.000001339 -0.000002068 25 6 -0.000001051 -0.000000776 -0.000000695 26 6 0.000001085 0.000000611 0.000000528 27 6 -0.000001012 0.000000479 -0.000000485 28 6 -0.000001382 0.000000460 -0.000000585 29 6 -0.000000723 0.000000401 0.000000998 30 6 0.000000181 0.000001704 -0.000000401 31 6 0.000000429 0.000001441 0.000000663 32 1 0.000002088 -0.000002166 -0.000000545 33 1 0.000001532 0.000000337 0.000000655 34 1 -0.000000536 -0.000000915 0.000001515 35 1 0.000000034 0.000001081 0.000001197 36 1 0.000000378 0.000000633 0.000000739 37 1 0.000000714 -0.000000216 0.000000423 38 1 0.000000914 -0.000001257 -0.000000630 39 1 -0.000000744 -0.000002292 -0.000001446 40 1 -0.000000960 -0.000001012 -0.000000786 41 1 -0.000001030 -0.000000649 -0.000000209 42 1 -0.000000649 0.000000895 0.000000433 43 1 -0.000000180 0.000002036 0.000001402 44 1 0.000001552 0.000000233 0.000001338 45 1 0.000001061 0.000000965 0.000000668 46 1 -0.000001677 0.000000976 -0.000000173 47 1 -0.000001593 0.000002082 0.000000596 48 1 -0.000001535 0.000001740 0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003014 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002488 RMS 0.000000389 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 1.82D-10 DEPred=-5.01D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00251 0.00281 0.00501 0.00680 Eigenvalues --- 0.00782 0.00864 0.01097 0.01226 0.01564 Eigenvalues --- 0.01766 0.01866 0.01977 0.02060 0.02081 Eigenvalues --- 0.02139 0.02155 0.02174 0.02182 0.02216 Eigenvalues --- 0.02218 0.02233 0.02244 0.02246 0.02254 Eigenvalues --- 0.02273 0.02287 0.02334 0.02365 0.02450 Eigenvalues --- 0.02502 0.02901 0.03089 0.03793 0.04543 Eigenvalues --- 0.04821 0.05035 0.05163 0.05305 0.05504 Eigenvalues --- 0.05647 0.05908 0.05961 0.06906 0.07102 Eigenvalues --- 0.07723 0.08270 0.08708 0.09438 0.11525 Eigenvalues --- 0.12747 0.14689 0.15023 0.15590 0.15758 Eigenvalues --- 0.15817 0.15958 0.15990 0.15998 0.16001 Eigenvalues --- 0.16009 0.16044 0.16209 0.16887 0.18098 Eigenvalues --- 0.18788 0.20095 0.21019 0.21870 0.22038 Eigenvalues --- 0.22463 0.22645 0.23080 0.23156 0.23299 Eigenvalues --- 0.23951 0.24357 0.24597 0.24760 0.25015 Eigenvalues --- 0.25086 0.25480 0.25662 0.26506 0.26587 Eigenvalues --- 0.28933 0.29611 0.30046 0.30552 0.31873 Eigenvalues --- 0.32732 0.33514 0.34359 0.34521 0.34576 Eigenvalues --- 0.34722 0.34961 0.35293 0.35336 0.35453 Eigenvalues --- 0.35508 0.35512 0.35550 0.35598 0.35609 Eigenvalues --- 0.35921 0.36258 0.36620 0.37165 0.37235 Eigenvalues --- 0.38432 0.39541 0.40711 0.41411 0.42694 Eigenvalues --- 0.43288 0.43663 0.44247 0.45384 0.45991 Eigenvalues --- 0.46166 0.46427 0.47252 0.47478 0.48048 Eigenvalues --- 0.48283 0.48676 0.49688 0.50257 0.51107 Eigenvalues --- 0.53211 0.53373 0.54338 0.55622 0.59175 Eigenvalues --- 0.64371 0.68838 1.27178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-8.84336658D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06426 0.13648 0.11059 0.00938 0.67928 Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89739 0.00000 -0.00001 0.00000 -0.00001 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14565 0.00000 0.00001 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 -0.00001 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12787 0.00000 -0.00001 0.00000 -0.00002 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11273 0.00000 0.00001 0.00000 0.00001 -3.11272 D5 1.25626 0.00000 0.00000 0.00000 0.00000 1.25625 D6 -0.85779 0.00000 0.00000 0.00000 -0.00001 -0.85780 D7 -2.95840 0.00000 0.00000 0.00000 0.00000 -2.95840 D8 0.00531 0.00000 0.00001 0.00000 0.00001 0.00532 D9 3.08612 0.00000 0.00001 0.00000 0.00000 3.08613 D10 -0.00645 0.00000 -0.00001 0.00000 -0.00002 -0.00647 D11 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D12 -3.08073 0.00000 -0.00001 0.00000 -0.00001 -3.08074 D13 0.06777 0.00000 0.00001 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D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10927 0.00000 -0.00001 0.00000 -0.00001 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10816 0.00000 0.00001 0.00000 0.00001 3.10817 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00351 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13187 0.00000 0.00001 0.00000 0.00001 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00871 0.00000 0.00001 0.00000 0.00001 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.541018D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992644 7.926525 6.675241 2 9 0 -2.011086 10.810919 2.836063 3 9 0 2.407488 9.475468 -0.003932 4 8 0 1.073049 8.394026 4.466422 5 7 0 1.118129 11.166419 5.086360 6 7 0 2.147291 10.903160 5.923113 7 7 0 2.707427 12.541296 4.468125 8 7 0 -0.510647 7.358259 6.485546 9 7 0 3.788876 4.284121 11.981131 10 6 0 3.071336 11.752151 5.513554 11 6 0 1.472505 12.138285 4.227556 12 6 0 -0.105273 10.395407 5.143720 13 6 0 -0.064986 9.168796 4.191143 14 6 0 -1.364836 8.317876 4.370491 15 6 0 -1.371804 7.102356 3.432283 16 6 0 -1.498401 7.858200 5.798844 17 6 0 -2.208902 7.235790 8.039378 18 6 0 -0.890384 7.007812 7.764737 19 6 0 2.997780 4.746631 11.270286 20 6 0 0.110310 6.430654 8.681417 21 6 0 -0.108034 6.400572 10.064109 22 6 0 0.833002 5.846131 10.916711 23 6 0 2.017881 5.318581 10.390770 24 6 0 2.251891 5.351291 9.011833 25 6 0 1.301480 5.904545 8.168012 26 6 0 0.059987 9.653247 2.749255 27 6 0 1.185425 9.328296 1.994138 28 6 0 1.309445 9.803713 0.698831 29 6 0 0.347712 10.603854 0.104629 30 6 0 -0.780733 10.934334 0.846650 31 6 0 -0.903037 10.458098 2.140649 32 1 0 4.039986 11.808481 5.989602 33 1 0 0.808526 12.516365 3.463584 34 1 0 0.910457 7.951927 5.318867 35 1 0 -2.220222 8.954522 4.134097 36 1 0 -2.757292 7.022065 8.944622 37 1 0 -1.011315 6.828077 10.485223 38 1 0 0.658468 5.828255 11.986296 39 1 0 3.171027 4.943058 8.607416 40 1 0 1.476666 5.926418 7.098922 41 1 0 1.959986 8.709509 2.426674 42 1 0 0.479574 10.958427 -0.910324 43 1 0 -1.565108 11.557140 0.433570 44 1 0 -0.945435 11.045547 4.897718 45 1 0 -0.212822 10.060195 6.175679 46 1 0 -0.491241 6.482463 3.613332 47 1 0 -2.267201 6.499193 3.598980 48 1 0 -1.363661 7.424553 2.388635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901273 0.000000 3 F 8.727657 5.419668 0.000000 4 O 4.650516 4.243977 4.788978 0.000000 5 N 5.469910 3.870686 5.516597 2.841217 0.000000 6 N 5.987068 5.179816 6.102120 3.093816 1.352270 7 N 7.658869 5.284146 5.430337 4.457695 2.190518 8 N 2.553276 5.243177 7.423706 2.767267 4.371809 9 N 9.349257 12.644008 13.133927 8.985426 10.101325 10 C 7.263387 5.821159 6.005550 4.045570 2.083409 11 C 6.608150 3.979141 5.086284 3.773076 1.344490 12 C 4.096077 3.021598 5.801602 2.419236 1.447226 13 C 4.035488 2.884461 4.879122 1.403984 2.488307 14 C 2.848647 2.997894 5.891182 2.440960 3.846008 15 C 3.717950 3.810197 5.632254 2.952146 5.045032 16 C 1.733639 4.214199 7.179397 2.945303 4.277636 17 C 1.718208 6.316263 9.540548 4.987858 5.936270 18 C 2.539790 6.325459 8.793037 4.081120 5.338711 19 C 8.192152 11.532583 12.240030 7.956170 9.109758 20 C 3.986314 7.606261 9.485948 4.748460 6.030555 21 C 4.704672 8.678561 10.823506 6.058292 6.999625 22 C 6.078954 9.901254 11.615142 6.939425 7.898085 23 C 6.761057 10.172117 11.201845 6.741585 7.946290 24 C 6.292586 9.280121 9.915496 5.595414 7.107071 25 C 4.975567 7.967138 8.986402 4.466706 6.100616 26 C 5.264360 2.374255 3.622486 2.358092 2.978492 27 C 6.429149 3.622802 2.346781 2.645313 3.597925 28 C 7.599294 4.075310 1.344366 4.029621 4.598259 29 C 7.842130 3.614904 2.351111 4.943146 5.072245 30 C 6.921846 2.342385 3.607843 4.795042 4.651310 31 C 5.598022 1.354938 4.065017 3.684363 3.641984 32 H 8.062107 6.896043 6.635544 4.772975 3.124953 33 H 6.769805 3.354481 4.881332 4.250804 2.133451 34 H 4.132142 4.782632 5.735370 0.973935 3.229573 35 H 2.847951 2.274828 6.229797 3.357116 4.116294 36 H 2.454288 7.226807 10.619358 6.050460 6.861540 37 H 4.432631 8.681718 11.345451 6.559172 7.245927 38 H 6.777955 10.755475 12.654122 7.956353 8.735925 39 H 7.115140 9.725976 9.761201 5.784334 7.439250 40 H 4.914740 7.361708 7.994543 3.630709 5.624639 41 H 6.572057 4.511423 2.587430 2.246500 3.717400 42 H 8.876346 4.501173 2.595683 5.986466 6.034173 43 H 7.360549 2.554939 4.506250 5.764465 5.385247 44 H 4.132669 2.332614 6.142753 3.360187 2.075691 45 H 3.539706 3.866572 6.737620 2.711299 2.044939 46 H 4.209230 4.652914 5.517726 2.613205 5.167139 47 H 3.467986 4.386185 6.609985 3.937019 5.954474 48 H 4.613085 3.476611 4.914488 3.345838 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466238 6.425718 0.000000 9 N 9.121735 11.215870 7.624807 0.000000 10 C 1.319993 1.359449 5.751665 9.905346 0.000000 11 C 2.203585 1.321106 5.646243 11.277030 2.087858 12 C 2.437071 3.601742 3.345010 9.963052 3.473957 13 C 3.301804 4.374557 2.956509 9.969765 4.273056 14 C 4.629186 5.867719 2.474665 10.037618 5.725422 15 C 5.747554 6.877148 3.182687 10.375832 6.759718 16 C 4.751662 6.433598 1.302750 8.885382 6.010552 17 C 6.074916 8.066755 2.305095 7.760355 7.393120 18 C 5.271886 7.377760 1.379617 6.862357 6.578130 19 C 8.198685 10.349420 6.482546 1.159762 9.067672 20 C 5.635676 7.863637 2.463308 5.387724 6.864500 21 C 6.519788 8.772135 3.726308 4.831174 7.710729 22 C 7.227511 9.482772 4.871052 3.508569 8.311757 23 C 7.152917 9.365939 5.079814 2.595338 8.141733 24 C 6.354083 8.517568 4.247548 3.509688 7.340330 25 C 5.544468 7.727375 2.868411 4.832473 6.661309 26 C 3.999062 4.278350 4.421817 11.311926 4.595103 27 C 4.340764 4.331336 5.189456 11.487458 4.670977 28 C 5.404063 4.863773 6.540570 12.802491 5.484727 29 C 6.097772 5.325602 7.210185 13.886394 6.163862 30 C 5.860442 5.278699 6.682695 13.750758 6.106329 31 C 4.879510 4.774129 5.351739 12.528653 5.370913 32 H 2.099124 2.151191 6.384254 9.621719 1.080776 33 H 3.231719 2.148383 6.121971 12.214784 3.147493 34 H 3.256478 5.001517 1.932128 8.131658 4.375957 35 H 5.106166 6.103953 3.316627 10.931507 6.142492 36 H 6.946031 8.964602 3.347760 7.718098 8.253414 37 H 6.884471 9.092600 4.065609 5.634828 8.101360 38 H 8.045709 10.285234 5.828035 3.490534 9.100047 39 H 6.616368 8.664979 4.887765 3.492548 7.479683 40 H 5.157540 7.224436 2.525037 5.646186 6.244640 41 H 4.131861 4.405540 4.940076 10.687214 4.474550 42 H 7.034216 6.032952 8.284965 14.889173 6.972334 43 H 6.659180 5.958251 7.441028 14.659745 6.880471 44 H 3.261390 3.970543 4.038110 10.876825 4.124681 45 H 2.518832 4.195170 2.735905 9.114817 3.753241 46 H 5.642650 6.904462 3.002834 9.652573 6.638705 47 H 6.654642 7.874601 3.486509 10.575589 7.730404 48 H 6.076185 6.861420 4.185297 11.332561 6.939915 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344110 1.553577 0.000000 14 C 4.760931 2.549611 1.563918 0.000000 15 C 5.838077 3.921391 2.560043 1.535504 0.000000 16 C 5.441908 2.967729 2.521318 1.506432 2.487557 17 C 7.219225 4.774230 4.810593 3.917154 4.684428 18 C 6.664582 4.354530 4.256960 3.669098 4.360145 19 C 10.322939 8.892268 8.891026 8.910297 9.277770 20 C 7.366784 5.317993 5.262196 4.931709 5.495567 21 C 8.335755 6.337897 6.492815 6.137825 6.787543 22 C 9.205703 7.409703 7.555114 7.334372 7.902907 23 C 9.208203 7.603518 7.589326 7.528766 7.943071 24 C 8.340266 6.779501 6.571173 6.589643 6.879591 25 C 7.376718 5.594028 5.323350 5.230160 5.568513 26 C 3.218073 2.512285 1.526221 2.538058 3.003931 27 C 3.600918 3.567141 2.532943 3.629302 3.682729 28 C 4.234232 4.701975 3.806366 4.779181 4.685956 29 C 4.540723 5.063703 4.350782 5.133818 5.127427 30 C 4.237583 4.383093 3.849033 4.427695 4.660357 31 C 3.580700 3.107860 2.563037 3.125061 3.626165 32 H 3.131378 4.460433 5.201267 6.634602 7.614130 33 H 1.080494 2.855932 3.535333 4.813864 5.836635 34 H 4.362620 2.651977 1.924583 2.492046 3.080534 35 H 4.876609 2.751090 2.166612 1.092193 2.154734 36 H 8.143562 5.732320 5.869628 4.953861 5.684357 37 H 8.574735 6.486788 6.781589 6.303525 7.067471 38 H 10.033802 8.262144 8.511581 8.263926 8.883495 39 H 8.592988 7.242889 6.916076 7.065054 7.216778 40 H 6.843395 5.128081 4.620053 4.608421 4.789662 41 H 3.903501 3.806559 2.724850 3.871206 3.833408 42 H 5.364307 6.108231 5.433626 6.185577 6.095500 43 H 4.894809 5.066187 4.698288 5.102184 5.373523 44 H 2.736718 1.090445 2.190122 2.809636 4.228245 45 H 3.309678 1.090355 2.180558 2.760709 4.197413 46 H 6.018463 4.219265 2.780637 2.169147 1.091988 47 H 6.795578 4.715999 3.511010 2.171889 1.092396 48 H 5.800409 4.242642 2.824531 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717020 3.034925 2.503582 3.719740 1.400148 22 C 5.972974 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202925 4.267031 1.435576 2.792387 24 C 5.538283 4.939198 3.764731 2.454094 2.420862 25 C 4.155605 3.756533 2.486784 3.720525 1.399737 26 C 3.866621 6.243185 5.749486 10.262236 6.751162 27 C 4.882611 7.241890 6.556939 10.503486 7.366947 28 C 6.138335 8.535609 7.910963 11.839773 8.748550 29 C 6.585654 8.991128 8.552290 12.884170 9.541135 30 C 5.873830 8.213054 7.955472 12.697127 9.080786 31 C 4.527287 6.847158 6.598107 11.453712 7.747828 32 H 6.805501 8.009975 7.106763 8.879277 7.183958 33 H 5.698583 7.610995 7.192383 11.229702 8.046686 34 H 2.457999 4.200528 3.180670 7.074619 3.776407 35 H 2.119984 4.266777 4.328937 9.790765 5.699070 36 H 3.489964 1.079757 2.208546 6.611140 2.939759 37 H 4.822919 2.753652 2.729097 4.584930 2.160949 38 H 6.859834 5.077512 4.648855 2.674876 3.403761 39 H 6.179780 5.875621 4.633398 2.675720 3.403881 40 H 3.777963 4.022726 2.686196 4.594123 2.150692 41 H 4.904763 7.145203 6.286120 9.746327 6.909146 42 H 7.650930 10.058982 9.630204 13.903059 10.613133 43 H 6.517114 8.771366 8.654343 13.588134 9.854687 44 H 3.358122 5.097120 4.952387 9.789531 6.060381 45 H 2.577499 3.928737 3.507312 8.030999 4.422296 46 H 2.771910 4.807052 4.203507 8.591585 5.103924 47 H 2.697658 4.501457 4.416770 9.467864 5.611455 48 H 3.440310 5.716727 5.412960 10.250715 6.539077 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007198 9.044281 9.000857 7.907664 6.704998 27 C 8.681534 9.584466 9.342068 8.136459 7.060613 28 C 10.064742 10.967886 10.702896 9.477250 8.425689 29 C 10.819728 11.822544 11.684532 10.514447 9.381435 30 C 10.294128 11.397372 11.421872 10.345888 9.123417 31 C 8.937381 10.064956 10.149429 9.123937 7.869171 32 H 7.940602 8.373218 8.098024 7.350270 6.863043 33 H 9.044885 10.002086 10.062631 9.176309 8.129626 34 H 5.095228 5.981324 5.821091 4.711767 3.530198 35 H 6.793308 8.061521 8.386152 7.534943 6.162565 36 H 2.942460 4.261709 5.272142 5.280901 4.280841 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242470 9.030490 8.656129 7.397780 6.423739 42 H 11.897794 12.889501 12.723560 11.533876 10.422737 43 H 11.020913 12.176321 12.284269 11.254716 9.999537 44 H 6.997759 8.150156 8.470714 7.718380 6.494102 45 H 5.340759 6.428800 6.725023 6.024314 4.850972 46 H 6.462668 7.449690 7.320108 6.160205 4.928787 47 H 6.816863 7.974142 8.116908 7.144148 5.827962 48 H 7.844618 8.946777 8.938910 7.825432 6.543286 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566442 5.501233 6.282293 7.051022 7.103057 33 H 3.044342 3.530596 3.905542 3.892637 3.446289 34 H 3.196982 3.608853 4.993299 5.876877 5.635211 35 H 2.757781 4.039501 4.998072 5.054819 4.098670 36 H 7.296763 8.317028 9.605674 10.030740 9.208138 37 H 8.305087 9.120049 10.488747 11.129249 10.479343 38 H 10.015572 10.600528 11.984778 12.809252 12.338358 39 H 8.135263 8.179754 9.467691 10.597788 10.570775 40 H 5.900495 6.141369 7.484821 8.489587 8.322619 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750503 3.990025 4.925169 4.984077 4.055940 45 H 3.461274 4.469459 5.690250 6.121063 5.430027 46 H 3.332319 3.678554 4.771528 5.477290 5.249524 47 H 4.010722 4.743413 5.667725 5.991369 5.427282 48 H 2.669063 3.205886 3.957440 4.272404 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408701 0.000000 33 H 2.985978 4.162235 0.000000 34 H 4.435169 5.011671 4.928140 0.000000 35 H 2.823040 7.125881 4.723306 3.494285 0.000000 36 H 7.844657 8.822976 8.540736 5.240527 5.211908 37 H 9.100588 8.398255 9.218018 5.625609 6.805882 38 H 10.991384 9.119107 10.834665 7.002006 8.928462 39 H 9.425112 7.398789 9.454914 4.997801 8.072669 40 H 7.126261 6.511518 7.555759 2.755336 5.623752 41 H 3.366938 5.159892 4.110133 3.168631 4.522108 42 H 3.386794 7.810768 4.654723 6.930190 6.062237 43 H 2.135497 7.896185 3.966766 6.556837 4.571290 44 H 2.819278 5.160300 2.701189 3.632105 2.565265 45 H 4.112930 4.601902 3.798866 2.537849 3.069238 46 H 4.259583 7.385468 6.174122 2.651967 3.061315 47 H 4.434029 8.583952 6.759052 3.894350 2.513405 48 H 3.078322 7.834870 5.639189 3.746464 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726984 2.457853 0.000000 39 H 6.291339 4.956958 4.302715 0.000000 40 H 4.746942 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792533 10.068860 7.338552 5.459771 42 H 11.094693 12.212332 13.880688 11.576526 9.511222 43 H 9.717315 11.122340 13.085484 11.532077 9.240365 44 H 5.987376 7.000829 8.946540 8.243027 6.075966 45 H 4.834419 5.445764 7.240976 6.599157 4.560138 46 H 5.817973 6.900204 8.476812 6.381445 4.041186 47 H 5.393467 7.007550 8.908242 7.555151 5.156957 48 H 6.714549 8.126172 9.937418 8.086683 5.700761 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472651 5.980936 4.535895 0.000000 45 H 4.538776 7.176188 6.086159 1.772237 0.000000 46 H 3.518011 6.437407 6.084112 4.762109 4.409457 47 H 4.912118 6.911105 6.007960 4.909494 4.851865 48 H 3.563592 5.173868 4.576148 4.425157 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729815 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5164844783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4740298973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000034 0.000008 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2407 73. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000000157 0.000001633 0.000000988 2 9 0.000000428 0.000001753 0.000001162 3 9 -0.000001329 -0.000000211 -0.000000566 4 8 -0.000000400 -0.000000204 -0.000000478 5 7 0.000001377 -0.000000564 0.000000334 6 7 0.000001376 -0.000001021 -0.000000264 7 7 0.000002104 -0.000001244 -0.000000085 8 7 -0.000000532 0.000000437 0.000000020 9 7 -0.000000248 -0.000003032 -0.000001869 10 6 0.000001821 -0.000001445 -0.000000489 11 6 0.000001633 -0.000000425 0.000000360 12 6 0.000000986 0.000000285 0.000000484 13 6 -0.000000149 0.000000489 0.000000301 14 6 -0.000000452 0.000001126 0.000000617 15 6 -0.000001473 0.000001319 0.000000383 16 6 -0.000000101 0.000000815 0.000000564 17 6 -0.000000002 0.000001097 0.000000750 18 6 0.000000049 0.000000254 -0.000000098 19 6 -0.000000129 -0.000002368 -0.000001677 20 6 -0.000000096 -0.000000461 -0.000000275 21 6 0.000000366 -0.000000692 -0.000000137 22 6 0.000000486 -0.000001276 -0.000000717 23 6 -0.000000067 -0.000001799 -0.000001157 24 6 -0.000000612 -0.000001615 -0.000000954 25 6 -0.000000435 -0.000000965 -0.000000776 26 6 -0.000000225 0.000000531 0.000000290 27 6 -0.000000827 0.000000071 -0.000000117 28 6 -0.000000896 0.000000232 -0.000000100 29 6 -0.000000622 0.000000955 0.000000342 30 6 -0.000000206 0.000001441 0.000000824 31 6 -0.000000143 0.000001214 0.000000816 32 1 0.000001998 -0.000002169 -0.000000722 33 1 0.000001580 0.000000101 0.000000438 34 1 -0.000000458 -0.000000302 -0.000000263 35 1 -0.000000191 0.000001666 0.000000916 36 1 0.000000341 0.000001155 0.000000843 37 1 0.000000701 -0.000000148 0.000000190 38 1 0.000000697 -0.000001308 -0.000000588 39 1 -0.000000934 -0.000002067 -0.000001567 40 1 -0.000000917 -0.000000914 -0.000000847 41 1 -0.000000928 -0.000000445 -0.000000509 42 1 -0.000000785 0.000001030 0.000000366 43 1 0.000000000 0.000001966 0.000001182 44 1 0.000001217 0.000000860 0.000000832 45 1 0.000001107 0.000000209 0.000000431 46 1 -0.000001815 0.000000797 -0.000000078 47 1 -0.000001802 0.000001759 0.000000528 48 1 -0.000001650 0.000001484 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000481 RMS 0.000000108 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= -1.87D-10 DEPred=-1.54D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- -0.11517 0.00000 0.00042 0.00168 0.00308 Eigenvalues --- 0.00494 0.00685 0.00792 0.01339 0.01451 Eigenvalues --- 0.01548 0.01665 0.01730 0.01855 0.01987 Eigenvalues --- 0.02113 0.02143 0.02156 0.02163 0.02196 Eigenvalues --- 0.02210 0.02226 0.02232 0.02241 0.02256 Eigenvalues --- 0.02269 0.02277 0.02349 0.02365 0.02443 Eigenvalues --- 0.02533 0.02812 0.02905 0.03315 0.04059 Eigenvalues --- 0.04307 0.04616 0.05078 0.05259 0.05336 Eigenvalues --- 0.05571 0.05656 0.05847 0.06079 0.06546 Eigenvalues --- 0.06879 0.07918 0.08768 0.09450 0.10167 Eigenvalues --- 0.11758 0.12253 0.14343 0.15184 0.15601 Eigenvalues --- 0.15705 0.15815 0.15956 0.15987 0.15996 Eigenvalues --- 0.16002 0.16025 0.16078 0.16556 0.17323 Eigenvalues --- 0.17798 0.19078 0.20363 0.20890 0.21882 Eigenvalues --- 0.22146 0.22291 0.22537 0.22610 0.23127 Eigenvalues --- 0.23180 0.23938 0.24504 0.24791 0.24860 Eigenvalues --- 0.25081 0.25331 0.25657 0.26378 0.26661 Eigenvalues --- 0.27738 0.28946 0.29723 0.30713 0.32002 Eigenvalues --- 0.32616 0.33532 0.34071 0.34483 0.34527 Eigenvalues --- 0.34659 0.34770 0.34974 0.35295 0.35430 Eigenvalues --- 0.35469 0.35510 0.35533 0.35592 0.35672 Eigenvalues --- 0.35895 0.36048 0.36342 0.37114 0.38045 Eigenvalues --- 0.38823 0.39298 0.39796 0.41976 0.42355 Eigenvalues --- 0.42948 0.43336 0.44326 0.45236 0.45945 Eigenvalues --- 0.46088 0.46418 0.46576 0.47398 0.47498 Eigenvalues --- 0.48179 0.48391 0.50254 0.51115 0.52391 Eigenvalues --- 0.53008 0.53134 0.55448 0.59110 0.60717 Eigenvalues --- 0.63640 0.67671 1.25842 Eigenvalue 2 is 1.10D-10 Eigenvector: D18 D19 D15 D17 D16 1 0.29726 0.29110 0.28573 0.28202 0.27956 D14 D63 D65 D67 D76 1 0.27048 -0.25337 -0.24795 -0.24080 0.14400 Use linear search instead of GDIIS. RFO step: Lambda=-1.15171992D-01 EMin=-1.15171989D-01 I= 1 Eig= -1.15D-01 Dot1= -8.23D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= -8.23D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 7.25D-09. Quartic linear search produced a step of -0.08992. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04114008 RMS(Int)= 0.00035208 Iteration 2 RMS(Cart)= 0.00061014 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.00156 -0.00156 3.27454 R2 3.24694 0.00000 0.00000 -0.00390 -0.00390 3.24305 R3 2.56046 0.00000 0.00000 -0.00855 -0.00855 2.55191 R4 2.54048 0.00000 0.00000 0.00251 0.00251 2.54299 R5 2.65315 0.00000 0.00000 0.01393 0.01393 2.66707 R6 1.84047 0.00000 0.00000 -0.00684 -0.00684 1.83363 R7 2.55542 0.00000 0.00000 -0.01523 -0.01523 2.54019 R8 2.54072 0.00000 0.00000 -0.00290 -0.00290 2.53781 R9 2.73486 0.00000 0.00000 0.00511 0.00511 2.73997 R10 2.49443 0.00000 0.00000 -0.00625 -0.00624 2.48818 R11 2.56899 0.00000 0.00000 -0.00150 -0.00150 2.56749 R12 2.49653 0.00000 0.00000 0.01220 0.01219 2.50872 R13 2.46184 0.00000 0.00000 -0.00744 -0.00744 2.45440 R14 2.60710 0.00000 0.00000 -0.00514 -0.00514 2.60196 R15 2.19163 0.00000 0.00000 -0.00854 -0.00854 2.18310 R16 2.04237 0.00000 0.00000 -0.00036 -0.00036 2.04201 R17 2.04184 0.00000 0.00000 0.00915 0.00915 2.05099 R18 2.93584 0.00000 0.00000 -0.00669 -0.00669 2.92914 R19 2.06064 0.00000 0.00000 0.00033 0.00033 2.06098 R20 2.06047 0.00000 0.00000 -0.00426 -0.00426 2.05622 R21 2.95538 0.00000 0.00000 0.02094 0.02094 2.97631 R22 2.88414 0.00000 0.00000 0.00568 0.00568 2.88982 R23 2.90168 0.00000 0.00000 -0.00006 -0.00006 2.90162 R24 2.84674 0.00000 0.00000 -0.00711 -0.00711 2.83964 R25 2.06394 0.00000 0.00000 0.00424 0.00424 2.06818 R26 2.06356 0.00000 0.00000 -0.00657 -0.00657 2.05699 R27 2.06433 0.00000 0.00000 0.00546 0.00546 2.06978 R28 2.06411 0.00000 0.00000 0.00461 0.00461 2.06872 R29 2.58132 0.00000 0.00000 0.00335 0.00335 2.58467 R30 2.04045 0.00000 0.00000 0.00087 0.00087 2.04131 R31 2.78682 0.00000 0.00000 0.00385 0.00385 2.79067 R32 2.71285 0.00000 0.00000 0.01600 0.01600 2.72885 R33 2.64590 0.00000 0.00000 0.00460 0.00460 2.65050 R34 2.64512 0.00000 0.00000 0.00673 0.00673 2.65185 R35 2.61840 0.00000 0.00000 -0.01020 -0.01020 2.60820 R36 2.04930 0.00000 0.00000 0.00520 0.00520 2.05450 R37 2.64485 0.00000 0.00000 0.00413 0.00414 2.64898 R38 2.04823 0.00000 0.00000 0.00433 0.00433 2.05256 R39 2.64379 0.00000 0.00000 0.00113 0.00113 2.64493 R40 2.61944 0.00000 0.00000 -0.00486 -0.00486 2.61458 R41 2.04843 0.00000 0.00000 0.00396 0.00396 2.05239 R42 2.04765 0.00000 0.00000 0.00334 0.00334 2.05099 R43 2.63372 0.00000 0.00000 0.00624 0.00624 2.63996 R44 2.63588 0.00000 0.00000 -0.00188 -0.00188 2.63400 R45 2.61795 0.00000 0.00000 0.00098 0.00098 2.61893 R46 2.04399 0.00000 0.00000 -0.00679 -0.00679 2.03720 R47 2.61728 0.00000 0.00000 0.00341 0.00341 2.62068 R48 2.62747 0.00000 0.00000 -0.00112 -0.00112 2.62634 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 0.00172 0.00172 2.61760 R51 2.04734 0.00000 0.00000 0.00214 0.00214 2.04948 A1 1.56315 0.00000 0.00000 0.00101 0.00102 1.56417 A2 1.86167 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0.00000 0.00000 0.00314 0.00313 0.00395 D123 -0.00870 0.00000 0.00000 -0.00120 -0.00122 -0.00992 D124 -3.13977 0.00000 0.00000 -0.00171 -0.00173 -3.14150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.207361 0.000006 NO RMS Displacement 0.041086 0.000004 NO Predicted change in Energy=-8.997549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973362 7.929478 6.666970 2 9 0 -1.989349 10.794053 2.872687 3 9 0 2.335764 9.477367 -0.102073 4 8 0 1.107619 8.390662 4.469911 5 7 0 1.142985 11.165927 5.091743 6 7 0 2.151716 10.884469 5.934446 7 7 0 2.735958 12.571915 4.547101 8 7 0 -0.488549 7.368956 6.482885 9 7 0 3.717227 4.258422 12.028036 10 6 0 3.076574 11.749303 5.573374 11 6 0 1.507080 12.157830 4.262835 12 6 0 -0.079598 10.387351 5.129212 13 6 0 -0.034916 9.165527 4.176448 14 6 0 -1.344042 8.311540 4.370122 15 6 0 -1.356155 7.093596 3.435166 16 6 0 -1.475521 7.862986 5.798244 17 6 0 -2.197215 7.243074 8.035034 18 6 0 -0.876041 7.022876 7.758002 19 6 0 2.957142 4.729312 11.296513 20 6 0 0.120588 6.445255 8.682068 21 6 0 -0.123468 6.408040 10.062751 22 6 0 0.802362 5.843496 10.916617 23 6 0 1.996070 5.323505 10.397325 24 6 0 2.260316 5.370076 9.023651 25 6 0 1.321310 5.926703 8.173524 26 6 0 0.074596 9.648029 2.729474 27 6 0 1.179985 9.328444 1.937261 28 6 0 1.259908 9.803202 0.637694 29 6 0 0.279163 10.601601 0.068546 30 6 0 -0.824312 10.927764 0.847972 31 6 0 -0.905129 10.449099 2.145300 32 1 0 4.035090 11.803634 6.069311 33 1 0 0.850479 12.553461 3.494520 34 1 0 0.968367 7.952423 5.324352 35 1 0 -2.207345 8.941894 4.135288 36 1 0 -2.744657 7.027856 8.941046 37 1 0 -1.037045 6.828540 10.475728 38 1 0 0.607212 5.808900 11.984551 39 1 0 3.186096 4.965496 8.625143 40 1 0 1.514177 5.960408 7.105994 41 1 0 1.969707 8.711607 2.334782 42 1 0 0.369843 10.955721 -0.951064 43 1 0 -1.621023 11.547562 0.451324 44 1 0 -0.923604 11.033403 4.884823 45 1 0 -0.178926 10.046175 6.157657 46 1 0 -0.480377 6.472958 3.615953 47 1 0 -2.251873 6.487643 3.608817 48 1 0 -1.354190 7.395465 2.382892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854961 0.000000 3 F 8.740865 5.411974 0.000000 4 O 4.657700 4.233039 4.857192 0.000000 5 N 5.468113 3.856684 5.590141 2.844297 0.000000 6 N 5.961123 5.150821 6.201079 3.074748 1.344212 7 N 7.657832 5.319114 5.599215 4.487797 2.193398 8 N 2.553893 5.197808 7.468856 2.764724 4.360524 9 N 9.326396 12.613480 13.277250 9.000595 10.121883 10 C 7.238007 5.819775 6.158019 4.046589 2.076309 11 C 6.613107 4.002176 5.188836 3.793943 1.342954 12 C 4.096305 2.984034 5.833386 2.414732 1.449929 13 C 4.045366 2.858618 4.901338 1.411355 2.495358 14 C 2.841860 2.970118 5.907677 2.454966 3.854033 15 C 3.709260 3.796142 5.641338 2.970397 5.057057 16 C 1.732811 4.173014 7.207348 2.952207 4.273773 17 C 1.716146 6.269169 9.578752 4.994896 5.933690 18 C 2.532002 6.271167 8.838609 4.076431 5.324498 19 C 8.175855 11.498247 12.363572 7.964214 9.122519 20 C 3.979455 7.557299 9.553106 4.743532 6.018345 21 C 4.687003 8.626450 10.899186 6.060216 6.996593 22 C 6.055321 9.849186 11.703328 6.938390 7.897687 23 C 6.738094 10.120802 11.296342 6.732832 7.937938 24 C 6.284575 9.236533 10.007716 5.584729 7.092265 25 C 4.972427 7.921517 9.062110 4.453483 6.081007 26 C 5.267575 2.365110 3.627625 2.382694 3.004294 27 C 6.448065 3.614929 2.348805 2.701664 3.650818 28 C 7.601552 4.066282 1.345693 4.087096 4.659318 29 C 7.826772 3.611980 2.350025 4.994658 5.128076 30 C 6.889766 2.339800 3.604486 4.825732 4.683649 31 C 5.574189 1.350414 4.061814 3.700289 3.659254 32 H 8.030236 6.894311 6.810669 4.772478 3.118747 33 H 6.787298 3.398061 4.960233 4.283270 2.135867 34 H 4.164178 4.778452 5.800114 0.970316 3.226640 35 H 2.832169 2.252149 6.235527 3.377102 4.133502 36 H 2.456959 7.181901 10.657804 6.057088 6.859630 37 H 4.412258 8.627769 11.414114 6.565793 7.249328 38 H 6.752335 10.706070 12.748805 7.961515 8.746176 39 H 7.110454 9.687520 9.861255 5.772156 7.423245 40 H 4.920162 7.318450 8.062273 3.608374 5.593964 41 H 6.619177 4.505557 2.580436 2.324861 3.782590 42 H 8.852661 4.495887 2.602145 6.042417 6.095691 43 H 7.318033 2.562507 4.499791 5.793146 5.414690 44 H 4.124550 2.289496 6.157423 3.358884 2.081146 45 H 3.542411 3.824654 6.769892 2.691544 2.034077 46 H 4.200611 4.636949 5.548049 2.632217 5.180465 47 H 3.457128 4.376753 6.614799 3.955900 5.967451 48 H 4.610880 3.491952 4.911733 3.377362 5.271636 6 7 8 9 10 6 N 0.000000 7 N 2.261313 0.000000 8 N 4.430645 6.419928 0.000000 9 N 9.137131 11.226817 7.623167 0.000000 10 C 1.316690 1.358656 5.720555 9.908904 0.000000 11 C 2.198019 1.327559 5.643091 11.295297 2.085118 12 C 2.423693 3.610889 3.333224 9.978648 3.466066 13 C 3.290391 4.406654 2.958564 9.990279 4.278862 14 C 4.613827 5.901568 2.466597 10.034334 5.727816 15 C 5.737793 6.927752 3.180747 10.373756 6.774704 16 C 4.722792 6.440180 1.298813 8.875124 5.989624 17 C 6.048589 8.055955 2.311829 7.735168 7.360619 18 C 5.234938 7.358550 1.376897 6.853722 6.537192 19 C 8.202831 10.349391 6.481629 1.155245 9.058082 20 C 5.601922 7.840540 2.461844 5.377132 6.821638 21 C 6.500599 8.751689 3.724525 4.820180 7.676188 22 C 7.214859 9.464731 4.863277 3.499164 8.282562 23 C 7.132029 9.344088 5.067548 2.599230 8.107334 24 C 6.321670 8.493069 4.243498 3.519189 7.298303 25 C 5.502953 7.701364 2.865998 4.835373 6.613955 26 C 4.014357 4.351519 4.427121 11.348122 4.638425 27 C 4.398064 4.444370 5.223629 11.574388 4.762240 28 C 5.479055 5.012780 6.568783 12.904375 5.607898 29 C 6.164029 5.474983 7.223789 13.967305 6.280594 30 C 5.893288 5.390947 6.673088 13.787659 6.182335 31 C 4.887891 4.851031 5.336241 12.544286 5.412594 32 H 2.100036 2.143623 6.348285 9.619650 1.080583 33 H 3.229859 2.159467 6.132080 12.241192 3.150206 34 H 3.220159 5.006815 1.950702 8.132727 4.350039 35 H 5.100194 6.146778 3.307508 10.923870 6.153815 36 H 6.920085 8.948769 3.353942 7.678230 8.217055 37 H 6.873281 9.075820 4.066410 5.623012 8.072722 38 H 8.046780 10.275484 5.822611 3.475351 9.082363 39 H 6.583619 8.642376 4.885582 3.515926 7.439444 40 H 5.101506 7.193935 2.526497 5.654792 6.188806 41 H 4.208567 4.514805 5.005246 10.809433 4.576158 42 H 7.112693 6.200032 8.298512 14.983852 7.108055 43 H 6.688638 6.066957 7.424485 14.684983 6.952949 44 H 3.252919 3.984151 4.021349 10.884079 4.121654 45 H 2.486856 4.179689 2.714616 9.118083 3.720257 46 H 5.636023 6.957666 3.003694 9.658529 6.657568 47 H 6.643209 7.923205 3.485153 10.558543 7.741892 48 H 6.089176 6.943252 4.190463 11.339714 6.983319 11 12 13 14 15 11 C 0.000000 12 C 2.530366 0.000000 13 C 3.367356 1.550035 0.000000 14 C 4.788983 2.546376 1.574997 0.000000 15 C 5.876190 3.917679 2.566724 1.535472 0.000000 16 C 5.449686 2.961186 2.530253 1.502671 2.488040 17 C 7.218457 4.776462 4.822867 3.911663 4.678516 18 C 6.653061 4.343335 4.257461 3.654780 4.349991 19 C 10.332385 8.903415 8.906612 8.905472 9.273356 20 C 7.354284 5.310648 5.265422 4.921488 5.489179 21 C 8.328133 6.338506 6.500780 6.125287 6.776015 22 C 9.200014 7.410704 7.560873 7.318121 7.886320 23 C 9.196688 7.596312 7.588501 7.510785 7.927313 24 C 8.325043 6.768671 6.570306 6.580194 6.876085 25 C 7.359004 5.579226 5.320333 5.220864 5.566192 26 C 3.271438 2.515773 1.529227 2.547638 3.011673 27 C 3.677052 3.591154 2.552741 3.650153 3.697333 28 C 4.329783 4.723266 3.821777 4.789220 4.691652 29 C 4.639148 5.077889 4.363005 5.136412 5.129765 30 C 4.313901 4.379002 3.848036 4.418177 4.655886 31 C 3.636271 3.096618 2.555463 3.116350 3.623062 32 H 3.127243 4.452000 5.206485 6.634533 7.628152 33 H 1.085337 2.868674 3.567498 4.855563 5.889217 34 H 4.370638 2.658042 1.948302 2.527203 3.116089 35 H 4.914821 2.757633 2.184298 1.094434 2.151953 36 H 8.141226 5.737493 5.883343 4.950042 5.678642 37 H 8.571694 6.493618 6.793136 6.290625 7.052772 38 H 10.037110 8.272219 8.523247 8.249251 8.865508 39 H 8.577791 7.230686 6.914193 7.058567 7.217805 40 H 6.818479 5.103491 4.610284 4.602417 4.795613 41 H 3.975910 3.849234 2.759762 3.909423 3.858777 42 H 5.470203 6.123299 5.446100 6.184182 6.093774 43 H 4.968407 5.060110 4.697486 5.089748 5.367614 44 H 2.749441 1.090621 2.186440 2.801826 4.220271 45 H 3.300311 1.088103 2.172894 2.749861 4.185158 46 H 6.056915 4.215810 2.786130 2.166811 1.088514 47 H 6.834360 4.715729 3.522523 2.174935 1.095283 48 H 5.865252 4.256553 2.844372 2.188237 1.094719 16 17 18 19 20 16 C 0.000000 17 C 2.430713 0.000000 18 C 2.214908 1.367747 0.000000 19 C 7.726537 6.597245 5.698665 0.000000 20 C 3.588031 2.535227 1.476758 4.222064 0.000000 21 C 4.704353 3.018169 2.501251 3.718932 1.402582 22 C 5.955236 4.388599 3.766274 2.455362 2.412497 23 C 6.297020 5.181583 4.254752 1.444044 2.778104 24 C 5.529407 4.935086 3.764353 2.462122 2.418910 25 C 4.148906 3.759260 2.490504 3.723271 1.403298 26 C 3.873834 6.252512 5.751629 10.290627 6.759678 27 C 4.909834 7.275788 6.589683 10.578559 7.411310 28 C 6.154534 8.557254 7.936705 11.926248 8.791235 29 C 6.588503 8.993169 8.559761 12.950776 9.565203 30 C 5.858509 8.192416 7.937213 12.723687 9.075174 31 C 4.511909 6.829133 6.575886 11.462015 7.733834 32 H 6.780046 7.968965 7.058792 8.861809 7.131764 33 H 5.719962 7.622658 7.193436 11.248396 8.046960 34 H 2.491017 4.227515 3.191952 7.071801 3.776842 35 H 2.113062 4.253718 4.310344 9.782685 5.685568 36 H 3.490752 1.080217 2.211638 6.583467 2.935323 37 H 4.810530 2.734011 2.729417 4.586281 2.168926 38 H 6.843058 5.051767 4.640850 2.676019 3.398257 39 H 6.173936 5.875000 4.635268 2.691546 3.404448 40 H 3.777343 4.035193 2.695756 4.599803 2.158975 41 H 4.958359 7.211983 6.353063 9.856283 6.988821 42 H 7.650067 10.056018 9.636770 13.980894 10.639720 43 H 6.495138 8.739180 8.626432 13.603905 9.839303 44 H 3.345220 5.090434 4.933736 9.793443 6.046529 45 H 2.564498 3.931337 3.491047 8.031923 4.407832 46 H 2.772162 4.803008 4.197086 8.593476 5.101710 47 H 2.699608 4.490553 4.403990 9.451256 5.600736 48 H 3.449338 5.716698 5.409183 10.254199 6.538921 21 22 23 24 25 21 C 0.000000 22 C 1.380202 0.000000 23 C 2.404288 1.401782 0.000000 24 C 2.799916 2.435791 1.399634 0.000000 25 C 2.426571 2.792989 2.400925 1.383576 0.000000 26 C 8.019583 9.057231 9.010523 7.918013 6.711204 27 C 8.732201 9.639310 9.395649 8.188573 7.105125 28 C 10.112990 11.024740 10.763830 9.538223 8.474654 29 C 10.845838 11.857232 11.725602 10.558775 9.414426 30 C 10.287431 11.396204 11.425954 10.355895 9.125680 31 C 8.923406 10.053015 10.138274 9.117469 7.858027 32 H 7.896430 8.334876 8.054898 7.298536 6.806661 33 H 9.047454 10.005671 10.061479 9.173873 8.125803 34 H 5.101926 5.979010 5.805380 4.692810 3.513672 35 H 6.774790 8.040201 8.365079 7.524226 6.152247 36 H 2.917709 4.229295 5.244050 5.273027 4.281789 37 H 1.087195 2.132630 3.386896 3.886931 3.416912 38 H 2.141536 1.086169 2.164214 3.419394 3.879142 39 H 3.885983 3.421100 2.164478 1.086076 2.145997 40 H 3.409497 3.878298 3.386846 2.140706 1.085336 41 H 8.331225 9.123412 8.745543 7.482730 6.501309 42 H 11.925975 12.929182 12.773112 11.587418 10.462046 43 H 11.001676 12.162710 12.277833 11.256594 9.994186 44 H 6.988930 8.142274 8.456661 7.703280 6.475615 45 H 5.337496 6.424417 6.708875 6.002477 4.825399 46 H 6.456996 7.439176 7.310338 6.162057 4.931118 47 H 6.796301 7.946523 8.092224 7.136473 5.823989 48 H 7.840276 8.937773 8.930196 7.827295 6.545761 26 27 28 29 30 26 C 0.000000 27 C 1.397004 0.000000 28 C 2.409271 1.385878 0.000000 29 C 2.834023 2.434030 1.386805 0.000000 30 C 2.446591 2.785962 2.377568 1.389801 0.000000 31 C 1.393855 2.376310 2.716145 2.395561 1.385176 32 H 5.611298 5.599288 6.419177 7.180602 7.186329 33 H 3.103034 3.596438 3.986604 3.984151 3.528744 34 H 3.226035 3.662049 5.047291 5.925930 5.666069 35 H 2.771677 4.056445 4.999686 5.047350 4.082023 36 H 7.307333 8.351558 9.627292 10.031769 9.186667 37 H 8.318035 9.168978 10.531454 11.147996 10.466259 38 H 10.033895 10.661299 12.047059 12.847910 12.339993 39 H 8.146562 8.233321 9.534828 10.650413 10.588504 40 H 5.901261 6.178281 7.527990 8.520071 8.325023 41 H 2.150375 1.078041 2.139043 3.400859 3.863742 42 H 3.917089 3.412737 2.155148 1.083156 2.159472 43 H 3.416623 3.870160 3.373023 2.156866 1.084539 44 H 2.749762 4.002511 4.931452 4.982934 4.039453 45 H 3.460525 4.491495 5.709578 6.131527 5.420930 46 H 3.342891 3.705214 4.794700 5.496062 5.255979 47 H 4.021659 4.758350 5.670371 5.988681 5.419859 48 H 2.689906 3.218235 3.959346 4.278241 3.887659 31 32 33 34 35 31 C 0.000000 32 H 6.452782 0.000000 33 H 3.054651 4.163356 0.000000 34 H 4.455306 4.979114 4.952951 0.000000 35 H 2.815579 7.134284 4.775383 3.532432 0.000000 36 H 7.827575 8.776098 8.551137 5.265154 5.200727 37 H 9.084155 8.360301 9.223596 5.641051 6.785060 38 H 10.983145 9.092704 10.845686 7.005953 8.907767 39 H 9.423184 7.349368 9.452810 4.973457 8.065963 40 H 7.114063 6.447714 7.546628 2.727689 5.618193 41 H 3.364441 5.270023 4.166234 3.242926 4.554406 42 H 3.386693 7.964838 4.748368 6.982755 6.047179 43 H 2.142120 7.976149 4.047369 6.586074 4.550260 44 H 2.801203 5.156056 2.718618 3.642139 2.565971 45 H 4.097405 4.566662 3.799797 2.528730 3.069837 46 H 4.260626 7.404358 6.225628 2.684456 3.057413 47 H 4.432689 8.593003 6.814088 3.931741 2.510478 48 H 3.095608 7.878197 5.718497 3.789019 2.488014 36 37 38 39 40 36 H 0.000000 37 H 2.304542 0.000000 38 H 4.688689 2.453527 0.000000 39 H 6.287047 4.972979 4.318287 0.000000 40 H 4.758627 4.314799 4.964459 2.468395 0.000000 41 H 8.288725 8.880399 10.168586 7.421697 5.526398 42 H 11.089728 12.230475 13.923945 11.641212 9.548761 43 H 9.683268 11.094993 13.073354 11.543106 9.237446 44 H 5.984446 6.996568 8.946785 8.227948 6.050757 45 H 4.841536 5.453006 7.247427 6.574585 4.523211 46 H 5.813045 6.891504 8.465061 6.388071 4.052326 47 H 5.382131 6.981868 8.876260 7.553275 5.166369 48 H 6.714010 8.118866 9.927545 8.092258 5.709170 41 42 43 44 45 41 H 0.000000 42 H 4.288635 0.000000 43 H 4.948070 2.506096 0.000000 44 H 4.501632 5.978011 4.517373 0.000000 45 H 4.583892 7.187651 6.074211 1.774619 0.000000 46 H 3.557508 6.455670 6.088313 4.754382 4.395340 47 H 4.938716 6.901421 5.997542 4.904735 4.843227 48 H 3.575309 5.173294 4.587163 4.436177 4.759870 46 47 48 46 H 0.000000 47 H 1.771571 0.000000 48 H 1.770595 1.769990 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327323 0.0725618 0.0654026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6013025795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.5590801710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.037599 0.000879 0.001613 Rot= 0.999999 0.000053 -0.000312 0.000951 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2316 2114. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3242 381. Error on total polarization charges = 0.00962 SCF Done: E(RwB97XD) = -1794.99410559 A.U. after 12 cycles NFock= 12 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 -0.001504286 0.000598323 -0.000625003 2 9 -0.003640769 0.001758848 0.000738451 3 9 -0.000337689 -0.000200505 0.000968933 4 8 -0.000315486 0.004030944 -0.010522432 5 7 -0.005042883 -0.002157108 -0.004406762 6 7 0.002666989 -0.001965614 0.005233505 7 7 -0.006516785 -0.004100523 -0.002367251 8 7 0.000883087 -0.001314392 0.003113064 9 7 0.007475144 -0.004709919 0.006618340 10 6 0.005270444 0.003532992 0.000024851 11 6 0.000860887 0.005427222 -0.001761376 12 6 0.000671972 0.002498938 -0.000958522 13 6 -0.000055102 -0.004754736 0.004737214 14 6 0.001033073 0.002898100 -0.004305951 15 6 -0.002897868 -0.001562407 -0.001163424 16 6 -0.001817694 0.001082830 -0.003800851 17 6 0.002562888 0.000166180 -0.001423159 18 6 0.001378551 -0.002636587 0.005165298 19 6 -0.010795255 0.007251432 -0.009893444 20 6 -0.000978189 0.000837438 -0.001747876 21 6 -0.001740716 0.000771481 -0.004587664 22 6 0.003457187 -0.001947257 0.003072563 23 6 0.004141613 -0.003176565 0.004810497 24 6 0.000649698 -0.001171087 0.002099204 25 6 -0.003571318 0.002492170 -0.000107089 26 6 0.002889318 -0.001708145 -0.000145088 27 6 -0.003162512 0.001076994 0.000827437 28 6 0.000474225 0.000751340 -0.001868152 29 6 0.000014441 -0.001228794 0.002447973 30 6 -0.000394551 0.000289472 -0.001045116 31 6 0.001300676 0.000326058 -0.001337429 32 1 -0.000008024 -0.000805527 0.000676348 33 1 0.002215744 -0.001271667 0.002353589 34 1 -0.004073999 0.000629656 0.001753624 35 1 0.002208959 0.000039388 -0.000175824 36 1 0.000129240 0.000144946 -0.000588810 37 1 0.001779999 -0.000560447 -0.001193629 38 1 0.001280570 -0.000251656 -0.001383708 39 1 -0.001018049 0.000466014 0.001441581 40 1 -0.001089334 0.000117826 0.001202345 41 1 0.001833715 -0.001717616 0.002083726 42 1 0.000843377 -0.000330060 0.000154010 43 1 0.000055676 -0.000478738 0.001357380 44 1 0.000642033 0.000215349 0.000604722 45 1 -0.001312164 -0.000548687 0.001178443 46 1 0.002193727 -0.001243831 0.000569315 47 1 0.001210449 0.001197386 0.000150977 48 1 0.000148991 0.001240540 0.002025173 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795255 RMS 0.002871643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011029353 RMS 0.001890940 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 24 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04330706 RMS(Int)= 0.00040655 Iteration 2 RMS(Cart)= 0.00074125 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27454 -0.00016 0.00000 -0.00070 -0.00070 3.27384 R2 3.24305 0.00223 0.00000 0.01013 0.01014 3.25318 R3 2.55191 0.00377 0.00000 0.01709 0.01709 2.56900 R4 2.54299 -0.00075 0.00000 -0.00342 -0.00342 2.53957 R5 2.66707 -0.00794 0.00000 -0.03597 -0.03597 2.63110 R6 1.83363 0.00184 0.00000 0.00836 0.00836 1.84199 R7 2.54019 0.00666 0.00000 0.03020 0.03019 2.57038 R8 2.53781 0.00075 0.00000 0.00341 0.00338 2.54120 R9 2.73997 -0.00118 0.00000 -0.00537 -0.00537 2.73460 R10 2.48818 0.00310 0.00000 0.01406 0.01409 2.50227 R11 2.56749 0.00125 0.00000 0.00568 0.00571 2.57319 R12 2.50872 -0.00460 0.00000 -0.02085 -0.02086 2.48786 R13 2.45440 0.00577 0.00000 0.02616 0.02616 2.48056 R14 2.60196 0.00197 0.00000 0.00892 0.00891 2.61087 R15 2.18310 0.01103 0.00000 0.05000 0.05000 2.23310 R16 2.04201 0.00026 0.00000 0.00119 0.00119 2.04319 R17 2.05099 -0.00347 0.00000 -0.01572 -0.01572 2.03526 R18 2.92914 0.00102 0.00000 0.00463 0.00463 2.93377 R19 2.06098 -0.00050 0.00000 -0.00229 -0.00229 2.05869 R20 2.05622 0.00141 0.00000 0.00637 0.00637 2.06259 R21 2.97631 -0.00476 0.00000 -0.02157 -0.02157 2.95474 R22 2.88982 -0.00443 0.00000 -0.02007 -0.02007 2.86975 R23 2.90162 -0.00067 0.00000 -0.00305 -0.00305 2.89857 R24 2.83964 0.00251 0.00000 0.01138 0.01138 2.85101 R25 2.06818 -0.00168 0.00000 -0.00763 -0.00763 2.06055 R26 2.05699 0.00257 0.00000 0.01165 0.01165 2.06864 R27 2.06978 -0.00163 0.00000 -0.00738 -0.00738 2.06240 R28 2.06872 -0.00160 0.00000 -0.00728 -0.00728 2.06144 R29 2.58467 -0.00112 0.00000 -0.00506 -0.00506 2.57960 R30 2.04131 -0.00059 0.00000 -0.00267 -0.00267 2.03865 R31 2.79067 -0.00011 0.00000 -0.00050 -0.00050 2.79017 R32 2.72885 -0.00529 0.00000 -0.02400 -0.02400 2.70485 R33 2.65050 -0.00177 0.00000 -0.00801 -0.00802 2.64248 R34 2.65185 -0.00370 0.00000 -0.01677 -0.01677 2.63508 R35 2.60820 0.00556 0.00000 0.02520 0.02520 2.63340 R36 2.05450 -0.00217 0.00000 -0.00982 -0.00982 2.04468 R37 2.64898 -0.00262 0.00000 -0.01189 -0.01189 2.63710 R38 2.05256 -0.00158 0.00000 -0.00717 -0.00717 2.04539 R39 2.64493 -0.00168 0.00000 -0.00761 -0.00760 2.63733 R40 2.61458 0.00355 0.00000 0.01611 0.01612 2.63070 R41 2.05239 -0.00157 0.00000 -0.00712 -0.00712 2.04527 R42 2.05099 -0.00137 0.00000 -0.00622 -0.00622 2.04476 R43 2.63996 -0.00329 0.00000 -0.01490 -0.01490 2.62505 R44 2.63400 0.00182 0.00000 0.00825 0.00826 2.64226 R45 2.61893 -0.00138 0.00000 -0.00627 -0.00628 2.61265 R46 2.03720 0.00309 0.00000 0.01403 0.01403 2.05123 R47 2.62068 -0.00130 0.00000 -0.00588 -0.00589 2.61479 R48 2.62634 0.00079 0.00000 0.00359 0.00360 2.62994 R49 2.04687 -0.00018 0.00000 -0.00083 -0.00083 2.04604 R50 2.61760 -0.00088 0.00000 -0.00399 -0.00398 2.61362 R51 2.04948 -0.00081 0.00000 -0.00368 -0.00368 2.04581 A1 1.56417 0.00035 0.00000 0.00160 0.00163 1.56580 A2 1.89113 -0.00746 0.00000 -0.03380 -0.03380 1.85733 A3 1.91574 -0.00049 0.00000 -0.00221 -0.00225 1.91350 A4 2.09916 0.00290 0.00000 0.01316 0.01318 2.11234 A5 2.26681 -0.00241 0.00000 -0.01093 -0.01091 2.25590 A6 1.79021 -0.00131 0.00000 -0.00594 -0.00592 1.78429 A7 1.77722 0.00364 0.00000 0.01650 0.01651 1.79373 A8 1.94971 0.00240 0.00000 0.01089 0.01087 1.96058 A9 2.01388 -0.00206 0.00000 -0.00936 -0.00932 2.00456 A10 2.12967 0.00000 0.00000 0.00001 -0.00001 2.12966 A11 2.13959 0.00207 0.00000 0.00937 0.00935 2.14893 A12 1.92749 0.00024 0.00000 0.00111 0.00107 1.92855 A13 2.14380 0.00000 0.00000 -0.00002 0.00000 2.14380 A14 2.21166 -0.00022 0.00000 -0.00099 -0.00098 2.21068 A15 1.96393 -0.00278 0.00000 -0.01261 -0.01260 1.95132 A16 1.90568 0.00006 0.00000 0.00027 0.00027 1.90595 A17 1.84395 0.00182 0.00000 0.00825 0.00826 1.85220 A18 1.92998 0.00117 0.00000 0.00529 0.00527 1.93525 A19 1.91393 0.00052 0.00000 0.00235 0.00238 1.91631 A20 1.90381 -0.00074 0.00000 -0.00337 -0.00338 1.90043 A21 1.90530 0.00184 0.00000 0.00833 0.00833 1.91363 A22 1.92796 -0.00027 0.00000 -0.00122 -0.00122 1.92674 A23 1.88810 -0.00331 0.00000 -0.01499 -0.01498 1.87312 A24 1.90483 0.00000 0.00000 0.00002 0.00000 1.90483 A25 1.91236 0.00016 0.00000 0.00071 0.00071 1.91308 A26 1.92512 0.00157 0.00000 0.00714 0.00712 1.93224 A27 1.94096 0.00020 0.00000 0.00090 0.00090 1.94186 A28 1.92991 0.00031 0.00000 0.00139 0.00139 1.93130 A29 1.89333 -0.00085 0.00000 -0.00386 -0.00386 1.88948 A30 1.91902 -0.00077 0.00000 -0.00351 -0.00351 1.91551 A31 1.89651 0.00054 0.00000 0.00245 0.00245 1.89895 A32 1.88266 0.00060 0.00000 0.00272 0.00272 1.88538 A33 1.92281 0.00015 0.00000 0.00067 0.00067 1.92347 A34 1.92703 -0.00021 0.00000 -0.00097 -0.00098 1.92605 A35 1.94610 -0.00245 0.00000 -0.01109 -0.01110 1.93500 A36 1.89251 0.00037 0.00000 0.00166 0.00166 1.89417 A37 1.89170 0.00100 0.00000 0.00456 0.00455 1.89625 A38 1.88223 0.00125 0.00000 0.00568 0.00566 1.88789 A39 1.99017 -0.00244 0.00000 -0.01107 -0.01106 1.97911 A40 2.14200 -0.00011 0.00000 -0.00048 -0.00048 2.14152 A41 2.15080 0.00255 0.00000 0.01155 0.01155 2.16235 A42 1.91749 0.00259 0.00000 0.01176 0.01176 1.92925 A43 2.11659 -0.00149 0.00000 -0.00676 -0.00676 2.10983 A44 2.24893 -0.00110 0.00000 -0.00500 -0.00501 2.24392 A45 2.00309 -0.00291 0.00000 -0.01318 -0.01320 1.98989 A46 2.08044 0.00093 0.00000 0.00422 0.00423 2.08467 A47 2.19954 0.00198 0.00000 0.00897 0.00898 2.20851 A48 2.10472 0.00255 0.00000 0.01158 0.01159 2.11631 A49 2.08889 0.00018 0.00000 0.00080 0.00080 2.08969 A50 2.08957 -0.00273 0.00000 -0.01238 -0.01239 2.07718 A51 2.09801 0.00194 0.00000 0.00881 0.00879 2.10680 A52 2.10584 -0.00141 0.00000 -0.00638 -0.00638 2.09947 A53 2.07931 -0.00054 0.00000 -0.00243 -0.00243 2.07688 A54 2.08722 0.00007 0.00000 0.00031 0.00031 2.08753 A55 2.09529 0.00103 0.00000 0.00467 0.00467 2.09996 A56 2.10066 -0.00110 0.00000 -0.00499 -0.00499 2.09567 A57 2.08141 0.00173 0.00000 0.00785 0.00784 2.08925 A58 2.09344 0.00064 0.00000 0.00292 0.00292 2.09636 A59 2.10832 -0.00237 0.00000 -0.01076 -0.01075 2.09757 A60 2.08094 0.00173 0.00000 0.00785 0.00787 2.08880 A61 2.10442 -0.00181 0.00000 -0.00822 -0.00822 2.09620 A62 2.09778 0.00008 0.00000 0.00037 0.00037 2.09814 A63 2.10215 0.00136 0.00000 0.00619 0.00619 2.10834 A64 2.09096 -0.00154 0.00000 -0.00700 -0.00700 2.08396 A65 2.09007 0.00018 0.00000 0.00081 0.00081 2.09088 A66 2.11889 -0.00769 0.00000 -0.03487 -0.03487 2.08402 A67 2.12653 0.00557 0.00000 0.02524 0.02523 2.15176 A68 2.03753 0.00212 0.00000 0.00963 0.00963 2.04716 A69 2.09327 0.00022 0.00000 0.00101 0.00099 2.09426 A70 2.09604 -0.00116 0.00000 -0.00525 -0.00524 2.09080 A71 2.09387 0.00094 0.00000 0.00425 0.00425 2.09812 A72 2.06992 -0.00042 0.00000 -0.00189 -0.00188 2.06803 A73 2.07051 0.00142 0.00000 0.00646 0.00647 2.07698 A74 2.14275 -0.00101 0.00000 -0.00457 -0.00458 2.13817 A75 2.05607 0.00135 0.00000 0.00613 0.00612 2.06219 A76 2.11220 -0.00158 0.00000 -0.00716 -0.00716 2.10504 A77 2.11491 0.00023 0.00000 0.00103 0.00103 2.11594 A78 2.08343 -0.00023 0.00000 -0.00104 -0.00102 2.08241 A79 2.10863 0.00133 0.00000 0.00604 0.00603 2.11466 A80 2.09112 -0.00110 0.00000 -0.00500 -0.00500 2.08611 A81 2.07761 0.00332 0.00000 0.01504 0.01503 2.09264 A82 2.05223 -0.00086 0.00000 -0.00389 -0.00389 2.04834 A83 2.15330 -0.00246 0.00000 -0.01115 -0.01114 2.14216 A84 3.12810 0.00100 0.00000 0.00452 0.00452 3.13262 A85 3.14001 0.00024 0.00000 0.00107 0.00107 3.14108 D1 -0.00040 0.00008 0.00000 0.00036 0.00036 -0.00004 D2 3.11961 0.00019 0.00000 0.00087 0.00087 3.12048 D3 0.00988 -0.00008 0.00000 -0.00038 -0.00039 0.00949 D4 -3.11332 -0.00001 0.00000 -0.00003 -0.00004 -3.11335 D5 1.23813 0.00077 0.00000 0.00349 0.00351 1.24164 D6 -0.85646 -0.00023 0.00000 -0.00105 -0.00103 -0.85749 D7 -2.96516 0.00008 0.00000 0.00038 0.00035 -2.96481 D8 0.01507 -0.00059 0.00000 -0.00270 -0.00269 0.01238 D9 3.10406 -0.00059 0.00000 -0.00268 -0.00267 3.10138 D10 -0.02193 0.00103 0.00000 0.00465 0.00465 -0.01729 D11 -3.14136 0.00006 0.00000 0.00027 0.00026 -3.14110 D12 -3.10432 0.00080 0.00000 0.00364 0.00364 -3.10067 D13 0.05944 -0.00016 0.00000 -0.00074 -0.00074 0.05870 D14 -1.57774 -0.00045 0.00000 -0.00204 -0.00201 -1.57976 D15 2.55558 -0.00008 0.00000 -0.00035 -0.00035 2.55523 D16 0.51024 -0.00021 0.00000 -0.00096 -0.00097 0.50927 D17 1.49932 -0.00033 0.00000 -0.00148 -0.00147 1.49785 D18 -0.65054 0.00005 0.00000 0.00021 0.00020 -0.65034 D19 -2.69588 -0.00009 0.00000 -0.00041 -0.00042 -2.69630 D20 -0.00381 -0.00004 0.00000 -0.00016 -0.00013 -0.00395 D21 3.12724 0.00037 0.00000 0.00167 0.00167 3.12890 D22 -0.00870 0.00061 0.00000 0.00276 0.00276 -0.00595 D23 -3.13968 0.00022 0.00000 0.00099 0.00099 -3.13869 D24 0.01792 -0.00092 0.00000 -0.00419 -0.00421 0.01371 D25 3.13627 0.00009 0.00000 0.00042 0.00040 3.13667 D26 -0.00924 -0.00004 0.00000 -0.00017 -0.00017 -0.00942 D27 -3.12913 -0.00011 0.00000 -0.00051 -0.00051 -3.12965 D28 0.01746 -0.00007 0.00000 -0.00029 -0.00029 0.01717 D29 -3.13971 0.00007 0.00000 0.00033 0.00033 -3.13938 D30 0.94908 -0.00045 0.00000 -0.00205 -0.00205 0.94703 D31 3.05787 0.00035 0.00000 0.00157 0.00158 3.05945 D32 -1.11568 0.00238 0.00000 0.01078 0.01078 -1.10489 D33 3.08530 -0.00149 0.00000 -0.00677 -0.00678 3.07851 D34 -1.08911 -0.00069 0.00000 -0.00315 -0.00315 -1.09226 D35 1.02054 0.00134 0.00000 0.00606 0.00605 1.02659 D36 -1.09779 -0.00134 0.00000 -0.00609 -0.00609 -1.10388 D37 1.01100 -0.00054 0.00000 -0.00246 -0.00245 1.00854 D38 3.12064 0.00149 0.00000 0.00675 0.00675 3.12739 D39 -1.05741 0.00206 0.00000 0.00936 0.00936 -1.04805 D40 1.07984 0.00143 0.00000 0.00647 0.00647 1.08631 D41 3.14108 0.00182 0.00000 0.00825 0.00825 -3.13386 D42 3.13090 -0.00004 0.00000 -0.00018 -0.00017 3.13073 D43 -1.01504 -0.00068 0.00000 -0.00306 -0.00305 -1.01809 D44 1.04620 -0.00028 0.00000 -0.00128 -0.00128 1.04493 D45 1.02907 -0.00121 0.00000 -0.00549 -0.00550 1.02357 D46 -3.11688 -0.00185 0.00000 -0.00838 -0.00838 -3.12526 D47 -1.05563 -0.00146 0.00000 -0.00660 -0.00661 -1.06224 D48 -0.01648 -0.00059 0.00000 -0.00267 -0.00269 -0.01916 D49 -3.13388 -0.00051 0.00000 -0.00232 -0.00233 -3.13621 D50 2.05894 -0.00023 0.00000 -0.00102 -0.00102 2.05792 D51 -1.05846 -0.00015 0.00000 -0.00067 -0.00066 -1.05913 D52 -2.12694 0.00087 0.00000 0.00392 0.00393 -2.12300 D53 1.03885 0.00094 0.00000 0.00427 0.00429 1.04313 D54 1.01207 -0.00003 0.00000 -0.00014 -0.00013 1.01193 D55 3.10196 0.00038 0.00000 0.00173 0.00173 3.10368 D56 -1.08913 0.00021 0.00000 0.00096 0.00096 -1.08817 D57 -1.13145 -0.00002 0.00000 -0.00008 -0.00007 -1.13153 D58 0.95844 0.00040 0.00000 0.00179 0.00179 0.96022 D59 3.05053 0.00023 0.00000 0.00102 0.00102 3.05155 D60 3.09487 -0.00061 0.00000 -0.00279 -0.00278 3.09209 D61 -1.09842 -0.00020 0.00000 -0.00092 -0.00092 -1.09934 D62 0.99367 -0.00037 0.00000 -0.00169 -0.00169 0.99199 D63 2.37873 -0.00029 0.00000 -0.00130 -0.00130 2.37743 D64 -0.78642 -0.00023 0.00000 -0.00104 -0.00104 -0.78746 D65 -1.75444 -0.00036 0.00000 -0.00162 -0.00162 -1.75606 D66 1.36359 -0.00030 0.00000 -0.00136 -0.00136 1.36223 D67 0.31098 0.00021 0.00000 0.00094 0.00094 0.31192 D68 -2.85418 0.00026 0.00000 0.00120 0.00120 -2.85298 D69 -0.01742 0.00012 0.00000 0.00056 0.00056 -0.01686 D70 3.14099 -0.00001 0.00000 -0.00004 -0.00004 3.14095 D71 3.10398 0.00004 0.00000 0.00018 0.00018 3.10415 D72 -0.02080 -0.00009 0.00000 -0.00043 -0.00043 -0.02123 D73 2.84666 -0.00022 0.00000 -0.00100 -0.00101 2.84565 D74 -0.29712 -0.00013 0.00000 -0.00061 -0.00061 -0.29772 D75 -0.31243 -0.00012 0.00000 -0.00052 -0.00052 -0.31295 D76 2.82698 -0.00003 0.00000 -0.00013 -0.00012 2.82686 D77 3.12016 0.00027 0.00000 0.00122 0.00121 3.12137 D78 -0.02988 -0.00004 0.00000 -0.00020 -0.00020 -0.03008 D79 -0.01925 0.00018 0.00000 0.00080 0.00080 -0.01845 D80 3.11390 -0.00014 0.00000 -0.00062 -0.00062 3.11328 D81 -3.13057 -0.00007 0.00000 -0.00032 -0.00032 -3.13089 D82 0.00876 -0.00019 0.00000 -0.00086 -0.00086 0.00790 D83 0.00886 0.00002 0.00000 0.00011 0.00010 0.00897 D84 -3.13499 -0.00010 0.00000 -0.00044 -0.00044 -3.13543 D85 0.01472 -0.00019 0.00000 -0.00084 -0.00084 0.01388 D86 -3.13307 -0.00029 0.00000 -0.00130 -0.00131 -3.13438 D87 -3.11856 0.00013 0.00000 0.00058 0.00058 -3.11798 D88 0.01684 0.00003 0.00000 0.00011 0.00011 0.01695 D89 -3.13698 -0.00017 0.00000 -0.00076 -0.00077 -3.13775 D90 0.00012 0.00005 0.00000 0.00022 0.00022 0.00034 D91 0.01083 -0.00007 0.00000 -0.00033 -0.00034 0.01049 D92 -3.13525 0.00014 0.00000 0.00066 0.00065 -3.13460 D93 3.12668 0.00038 0.00000 0.00172 0.00171 3.12839 D94 -0.00380 0.00012 0.00000 0.00054 0.00054 -0.00326 D95 -0.01040 0.00016 0.00000 0.00071 0.00070 -0.00969 D96 -3.14087 -0.00010 0.00000 -0.00047 -0.00047 -3.14134 D97 0.00579 -0.00018 0.00000 -0.00081 -0.00081 0.00498 D98 -3.13354 -0.00006 0.00000 -0.00025 -0.00026 -3.13380 D99 3.13631 0.00007 0.00000 0.00031 0.00030 3.13661 D100 -0.00302 0.00019 0.00000 0.00086 0.00086 -0.00216 D101 -3.12010 0.00007 0.00000 0.00034 0.00033 -3.11976 D102 0.02358 -0.00008 0.00000 -0.00034 -0.00034 0.02324 D103 -0.00151 0.00006 0.00000 0.00025 0.00025 -0.00126 D104 -3.14102 -0.00009 0.00000 -0.00043 -0.00042 -3.14144 D105 -0.01516 -0.00018 0.00000 -0.00080 -0.00080 -0.01596 D106 3.11628 -0.00015 0.00000 -0.00067 -0.00067 3.11561 D107 -3.13363 0.00003 0.00000 0.00014 0.00014 -3.13349 D108 -0.00219 0.00006 0.00000 0.00027 0.00027 -0.00192 D109 -3.14003 -0.00009 0.00000 -0.00041 -0.00041 -3.14044 D110 0.00355 -0.00011 0.00000 -0.00050 -0.00050 0.00305 D111 -0.00052 0.00006 0.00000 0.00026 0.00026 -0.00027 D112 -3.14012 0.00004 0.00000 0.00016 0.00016 -3.13996 D113 -3.14140 0.00003 0.00000 0.00012 0.00012 -3.14127 D114 0.00385 -0.00007 0.00000 -0.00033 -0.00033 0.00351 D115 -0.00180 0.00005 0.00000 0.00021 0.00021 -0.00159 D116 -3.13974 -0.00006 0.00000 -0.00025 -0.00025 -3.13999 D117 -0.00187 0.00007 0.00000 0.00030 0.00030 -0.00157 D118 -3.13957 -0.00008 0.00000 -0.00034 -0.00034 -3.13991 D119 3.13607 0.00016 0.00000 0.00074 0.00074 3.13681 D120 -0.00163 0.00002 0.00000 0.00010 0.00010 -0.00153 D121 3.13552 -0.00008 0.00000 -0.00034 -0.00034 3.13518 D122 0.00395 -0.00013 0.00000 -0.00057 -0.00057 0.00338 D123 -0.00992 0.00007 0.00000 0.00032 0.00031 -0.00961 D124 -3.14150 0.00002 0.00000 0.00008 0.00008 -3.14141 Item Value Threshold Converged? Maximum Force 0.011029 0.000002 NO RMS Force 0.001891 0.000001 NO Maximum Displacement 0.205964 0.000006 NO RMS Displacement 0.043524 0.000004 NO Predicted change in Energy=-2.000845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977764 7.931382 6.675891 2 9 0 -2.022085 10.847789 2.806419 3 9 0 2.394490 9.427012 -0.004775 4 8 0 1.066530 8.417087 4.444422 5 7 0 1.115199 11.175215 5.077015 6 7 0 2.153631 10.901677 5.911848 7 7 0 2.686784 12.575321 4.484335 8 7 0 -0.491669 7.368083 6.496053 9 7 0 3.771940 4.213304 12.017297 10 6 0 3.069288 11.772070 5.515178 11 6 0 1.462213 12.162633 4.232666 12 6 0 -0.108389 10.404529 5.131170 13 6 0 -0.063716 9.183616 4.173267 14 6 0 -1.359880 8.331182 4.368471 15 6 0 -1.373334 7.116872 3.431462 16 6 0 -1.484152 7.871819 5.800145 17 6 0 -2.194264 7.236824 8.042389 18 6 0 -0.874363 7.013327 7.775330 19 6 0 2.982926 4.700710 11.284959 20 6 0 0.122601 6.431758 8.696134 21 6 0 -0.105087 6.382503 10.074932 22 6 0 0.833170 5.809377 10.931168 23 6 0 2.019839 5.294113 10.407986 24 6 0 2.265353 5.352975 9.035399 25 6 0 1.315491 5.917856 8.188857 26 6 0 0.050749 9.665893 2.737831 27 6 0 1.170590 9.323565 1.990560 28 6 0 1.299522 9.777567 0.691055 29 6 0 0.347230 10.577851 0.085019 30 6 0 -0.779491 10.930529 0.821874 31 6 0 -0.909747 10.473031 2.120570 32 1 0 4.040275 11.837425 5.986272 33 1 0 0.795846 12.547838 3.479317 34 1 0 0.905479 7.982575 5.301967 35 1 0 -2.220415 8.960749 4.140233 36 1 0 -2.744068 7.019451 8.944767 37 1 0 -1.011817 6.798822 10.493550 38 1 0 0.647429 5.768642 11.996707 39 1 0 3.186029 4.952745 8.630967 40 1 0 1.500689 5.957939 7.123536 41 1 0 1.941630 8.698424 2.429797 42 1 0 0.478835 10.914892 -0.935453 43 1 0 -1.555494 11.553281 0.395247 44 1 0 -0.951130 11.053088 4.894575 45 1 0 -0.205213 10.061609 6.162842 46 1 0 -0.490354 6.494075 3.606935 47 1 0 -2.264721 6.512033 3.606683 48 1 0 -1.375969 7.431952 2.387090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938782 0.000000 3 F 8.702260 5.424717 0.000000 4 O 4.644532 4.258041 4.751714 0.000000 5 N 5.461795 3.886562 5.524254 2.830161 0.000000 6 N 5.978096 5.204152 6.102383 3.083556 1.360187 7 N 7.645665 5.288971 5.490846 4.462928 2.186651 8 N 2.555448 5.297540 7.404720 2.781651 4.369205 9 N 9.376205 12.744700 13.176127 9.074109 10.183024 10 C 7.257064 5.840698 6.035274 4.051354 2.089662 11 C 6.601987 3.987898 5.129198 3.772336 1.344744 12 C 4.090957 3.043547 5.796368 2.408731 1.447086 13 C 4.040160 2.910834 4.853664 1.392318 2.484566 14 C 2.846327 3.035100 5.866977 2.429119 3.836219 15 C 3.709979 3.838137 5.598301 2.944417 5.036943 16 C 1.732442 4.255369 7.152593 2.939605 4.265204 17 C 1.721511 6.362712 9.518951 4.997115 5.937753 18 C 2.544776 6.380474 8.777318 4.102750 5.344210 19 C 8.198206 11.606997 12.253256 8.017292 9.162216 20 C 3.992808 7.667447 9.478336 4.786396 6.048442 21 C 4.712194 8.743280 10.822080 6.100398 7.031242 22 C 6.093726 9.977456 11.624106 6.995175 7.946248 23 C 6.771983 10.245208 11.209229 6.798960 7.989054 24 C 6.301248 9.347475 9.916612 5.648276 7.133732 25 C 4.977489 8.025852 8.978531 4.508761 6.112569 26 C 5.262008 2.387094 3.615533 2.346014 2.980417 27 C 6.410877 3.630710 2.343074 2.618009 3.599705 28 C 7.584315 4.080834 1.343884 3.999120 4.606955 29 C 7.842129 3.618361 2.350270 4.918404 5.085926 30 C 6.935186 2.342926 3.608057 4.779963 4.664327 31 C 5.611383 1.359458 4.065616 3.678705 3.651579 32 H 8.061365 6.916867 6.664184 4.787397 3.133901 33 H 6.765344 3.359121 4.943088 4.250624 2.130427 34 H 4.119450 4.796649 5.697812 0.974741 3.207419 35 H 2.839495 2.319336 6.220599 3.345461 4.111903 36 H 2.456426 7.270265 10.596954 6.060293 6.864680 37 H 4.440964 8.746815 11.345710 6.597746 7.281200 38 H 6.791948 10.834456 12.667733 8.014169 8.793860 39 H 7.119476 9.787817 9.758158 5.832761 7.459091 40 H 4.914408 7.413371 7.977855 3.662451 5.617546 41 H 6.543555 4.524671 2.581291 2.214422 3.718231 42 H 8.875921 4.501189 2.598016 5.960494 6.051653 43 H 7.388335 2.555224 4.503711 5.753828 5.403192 44 H 4.126182 2.355736 6.151498 3.349939 2.077959 45 H 3.533854 3.896752 6.723144 2.697174 2.040251 46 H 4.203755 4.684213 5.474385 2.612135 5.162558 47 H 3.455867 4.415662 6.576320 3.927884 5.943989 48 H 4.605322 3.501605 4.890567 3.341992 5.239621 6 7 8 9 10 6 N 0.000000 7 N 2.263433 0.000000 8 N 4.452550 6.423776 0.000000 9 N 9.199443 11.306918 7.656051 0.000000 10 C 1.324145 1.361675 5.747838 9.995310 0.000000 11 C 2.210819 1.316519 5.650512 11.363412 2.092861 12 C 2.444044 3.597739 3.351092 10.040267 3.480699 13 C 3.300156 4.377862 2.979034 10.047142 4.279783 14 C 4.618898 5.865290 2.491577 10.089452 5.724700 15 C 5.737295 6.883877 3.198775 10.422145 6.763848 16 C 4.735607 6.422693 1.312654 8.925481 6.002248 17 C 6.072441 8.061261 2.303739 7.780562 7.393256 18 C 5.268831 7.378902 1.381614 6.886402 6.580754 19 C 8.246821 10.408924 6.490094 1.181704 9.126992 20 C 5.644245 7.877668 2.468682 5.410114 6.878981 21 C 6.546451 8.797745 3.732183 4.848664 7.740508 22 C 7.271087 9.527620 4.884159 3.516175 8.359838 23 C 7.188736 9.410125 5.090407 2.613022 8.185649 24 C 6.368449 8.547050 4.255597 3.529925 7.364988 25 C 5.543078 7.741173 2.869595 4.857632 6.670546 26 C 4.002956 4.296944 4.438286 11.387997 4.610989 27 C 4.339736 4.369401 5.185218 11.550638 4.692884 28 C 5.408309 4.913338 6.535441 12.859146 5.512012 29 C 6.109001 5.368182 7.218568 13.950460 6.190508 30 C 5.874681 5.304151 6.705980 13.826573 6.127675 31 C 4.893037 4.789784 5.381481 12.611406 5.389210 32 H 2.107270 2.152265 6.385406 9.724838 1.081210 33 H 3.235835 2.141602 6.130926 12.297100 3.148822 34 H 3.232800 4.993484 1.937903 8.217035 4.368960 35 H 5.102754 6.104436 3.327917 10.977007 6.146134 36 H 6.946779 8.958644 3.345302 7.731317 8.254974 37 H 6.917042 9.119115 4.071191 5.647215 8.134667 38 H 8.101988 10.340483 5.840629 3.490281 9.160610 39 H 6.621877 8.691805 4.890520 3.515294 7.498331 40 H 5.131771 7.222323 2.520264 5.670205 6.233093 41 H 4.126009 4.450473 4.921909 10.741810 4.498721 42 H 7.049160 6.083269 8.291503 14.950905 7.003988 43 H 6.679452 5.980144 7.474452 14.742077 6.902910 44 H 3.270674 3.964833 4.044144 10.946378 4.131083 45 H 2.516517 4.183273 2.729134 9.181234 3.750667 46 H 5.632960 6.917050 3.018426 9.700683 6.646027 47 H 6.641129 7.877254 3.496426 10.604897 7.730589 48 H 6.076264 6.881761 4.203528 11.384268 6.955708 11 12 13 14 15 11 C 0.000000 12 C 2.522901 0.000000 13 C 3.347615 1.552483 0.000000 14 C 4.760532 2.539037 1.563583 0.000000 15 C 5.843112 3.911238 2.556718 1.533856 0.000000 16 C 5.435911 2.958863 2.526891 1.508691 2.488551 17 C 7.221316 4.781258 4.826939 3.923199 4.684972 18 C 6.672736 4.367900 4.282775 3.684991 4.373658 19 C 10.379196 8.941975 8.941736 8.937456 9.300122 20 C 7.386476 5.342774 5.297524 4.953204 5.515793 21 C 8.366505 6.373185 6.532810 6.159185 6.803194 22 C 9.253620 7.459352 7.606518 7.364643 7.926146 23 C 9.253220 7.647908 7.638139 7.557912 7.969188 24 C 8.371541 6.811450 6.613524 6.617571 6.910534 25 C 7.393930 5.613121 5.356526 5.251391 5.594661 26 C 3.234265 2.509777 1.518607 2.535806 3.001107 27 C 3.629378 3.559171 2.511435 3.611449 3.662956 28 C 4.272940 4.699991 3.786422 4.763175 4.661898 29 C 4.577958 5.069642 4.338956 5.129299 5.112475 30 C 4.263428 4.392845 3.846540 4.435291 4.659032 31 C 3.597485 3.116180 2.567474 3.137386 3.632789 32 H 3.134852 4.471667 5.212718 6.638727 7.623506 33 H 1.077015 2.853074 3.540960 4.818500 5.848335 34 H 4.350430 2.631153 1.912015 2.474832 3.072657 35 H 4.880815 2.743558 2.168435 1.090398 2.149368 36 H 8.145490 5.740129 5.885161 4.957732 5.681984 37 H 8.607552 6.524755 6.821446 6.323439 7.078484 38 H 10.090952 8.318552 8.565862 8.293726 8.903069 39 H 8.619691 7.267993 6.952137 7.088583 7.246109 40 H 6.845205 5.131357 4.642892 4.626610 4.820223 41 H 3.934580 3.796155 2.701205 3.846205 3.807050 42 H 5.406787 6.116308 5.421319 6.179647 6.076630 43 H 4.919720 5.083572 4.702567 5.119247 5.378987 44 H 2.737414 1.089411 2.191510 2.802256 4.220516 45 H 3.304571 1.091474 2.179289 2.747254 4.182872 46 H 6.027985 4.214361 2.781435 2.170478 1.094679 47 H 6.797880 4.703760 3.507534 2.169875 1.091377 48 H 5.817282 4.239451 2.825024 2.175946 1.090869 16 17 18 19 20 16 C 0.000000 17 C 2.436214 0.000000 18 C 2.238349 1.365067 0.000000 19 C 7.752026 6.614335 5.704768 0.000000 20 C 3.611396 2.538380 1.476496 4.228476 0.000000 21 C 4.732197 3.037393 2.505572 3.718658 1.398339 22 C 5.995919 4.421312 3.784769 2.444537 2.426447 23 C 6.336775 5.208535 4.273521 1.431344 2.797175 24 C 5.556098 4.941977 3.768601 2.449670 2.422862 25 C 4.166764 3.752267 2.483249 3.721241 1.394422 26 C 3.866831 6.251303 5.767871 10.310388 6.779835 27 C 4.864993 7.231968 6.556111 10.537609 7.377367 28 C 6.122378 8.526666 7.909093 11.867567 8.755620 29 C 6.583254 8.996744 8.563820 12.919998 9.559908 30 C 5.885187 8.232914 7.981480 12.745297 9.113544 31 C 4.542633 6.869567 6.629262 11.509067 7.786891 32 H 6.802937 8.016397 7.115217 8.951356 7.205050 33 H 5.696471 7.613754 7.202509 11.282233 8.066899 34 H 2.443519 4.204101 3.197625 7.133206 3.812913 35 H 2.117347 4.266078 4.337999 9.811718 5.713296 36 H 3.493218 1.078806 2.205316 6.606930 2.936834 37 H 4.837611 2.756486 2.730133 4.581089 2.156929 38 H 6.882178 5.086001 4.656728 2.664884 3.407191 39 H 6.192345 5.874605 4.633022 2.673658 3.402399 40 H 3.784650 4.016530 2.679469 4.592940 2.143991 41 H 4.876320 7.123418 6.272487 9.771383 6.907505 42 H 7.647345 10.063563 9.640078 13.936464 10.629810 43 H 6.539967 8.804465 8.691418 13.643343 9.897005 44 H 3.350319 5.100783 4.962289 9.831913 6.079592 45 H 2.561721 3.932993 3.512820 8.070908 4.438564 46 H 2.774164 4.809183 4.218128 8.615793 5.126358 47 H 2.696216 4.495083 4.422896 9.474947 5.622122 48 H 3.442983 5.717525 5.427706 10.277730 6.561261 21 22 23 24 25 21 C 0.000000 22 C 1.393535 0.000000 23 C 2.410566 1.395492 0.000000 24 C 2.785596 2.419378 1.395613 0.000000 25 C 2.406495 2.786515 2.410330 1.392106 0.000000 26 C 8.039775 9.089316 9.045499 7.947647 6.735060 27 C 8.696796 9.612379 9.370740 8.160505 7.073806 28 C 10.077527 10.991994 10.725622 9.494099 8.432951 29 C 10.844533 11.858053 11.716619 10.539821 9.398153 30 C 10.332398 11.446602 11.467300 10.384708 9.153594 31 C 8.980633 10.119983 10.202202 9.171209 7.907301 32 H 7.978555 8.430591 8.151603 7.382114 6.878744 33 H 9.073322 10.046807 10.105500 9.208449 8.149015 34 H 5.134459 6.034561 5.877164 4.764721 3.572857 35 H 6.807541 8.085315 8.408846 7.556506 6.176827 36 H 2.940611 4.266931 5.273766 5.280119 4.273749 37 H 1.081999 2.138805 3.385618 3.867366 3.391765 38 H 2.153213 1.082374 2.152376 3.399971 3.868887 39 H 3.867905 3.400100 2.152748 1.082309 2.150770 40 H 3.386667 3.868554 3.390840 2.146139 1.082042 41 H 8.246250 9.047020 8.674500 7.411531 6.425759 42 H 11.921078 12.923178 12.753096 11.556144 10.436638 43 H 11.069639 12.235349 12.337549 11.300215 10.036978 44 H 7.026112 8.192721 8.508240 7.744899 6.508492 45 H 5.371248 6.472762 6.760261 6.043717 4.856745 46 H 6.480422 7.474284 7.348147 6.193888 4.958540 47 H 6.820487 7.983654 8.130099 7.164910 5.845279 48 H 7.862532 8.972977 8.968648 7.860114 6.572439 26 27 28 29 30 26 C 0.000000 27 C 1.389117 0.000000 28 C 2.400250 1.382554 0.000000 29 C 2.820812 2.425334 1.383688 0.000000 30 C 2.441208 2.784058 2.380910 1.391704 0.000000 31 C 1.398225 2.380331 2.721774 2.394671 1.383070 32 H 5.584285 5.524517 6.308254 7.074595 7.122051 33 H 3.067667 3.571101 3.962637 3.950110 3.487030 34 H 3.184166 3.582450 4.963645 5.853516 5.621458 35 H 2.760823 4.031333 4.995396 5.064838 4.119199 36 H 7.303472 8.306292 9.595915 10.035610 9.226998 37 H 8.336685 9.134444 10.502577 11.156415 10.519805 38 H 10.063368 10.631752 12.013096 12.849394 12.391855 39 H 8.171463 8.201285 9.480508 10.617619 10.603829 40 H 5.923315 6.146856 7.483772 8.497928 8.344868 41 H 2.146233 1.085464 2.144779 3.401814 3.869394 42 H 3.903367 3.401824 2.147688 1.082719 2.161441 43 H 3.410271 3.866289 3.375170 2.160570 1.082594 44 H 2.753110 3.990770 4.935785 5.004341 4.078158 45 H 3.457283 4.454826 5.682020 6.124674 5.441576 46 H 3.332951 3.657515 4.742081 5.457349 5.246169 47 H 4.007884 4.724185 5.645213 5.979572 5.429933 48 H 2.673768 3.196936 3.941662 4.262115 3.878882 31 32 33 34 35 31 C 0.000000 32 H 6.427125 0.000000 33 H 3.009994 4.161229 0.000000 34 H 4.429300 5.015485 4.916879 0.000000 35 H 2.843218 7.132977 4.733059 3.475293 0.000000 36 H 7.865215 8.831357 8.541967 5.245646 5.208301 37 H 9.144234 8.439591 9.247610 5.659491 6.819038 38 H 11.049622 9.190585 10.886940 7.056036 8.951997 39 H 9.467534 7.424484 9.483560 5.046090 8.090762 40 H 7.157229 6.504707 7.563326 2.787748 5.635918 41 H 3.372714 5.187114 4.151180 3.136145 4.507441 42 H 3.385658 7.838699 4.717755 6.905499 6.071838 43 H 2.135572 7.915360 4.003677 6.548452 4.603071 44 H 2.834304 5.169246 2.699844 3.611235 2.560860 45 H 4.123784 4.605308 3.792724 2.509408 3.060046 46 H 4.268168 7.398596 6.190205 2.652756 3.059739 47 H 4.442296 8.589250 6.768621 3.884153 2.506561 48 H 3.088131 7.854807 5.664100 3.742285 2.474635 36 37 38 39 40 36 H 0.000000 37 H 2.334117 0.000000 38 H 4.730868 2.464518 0.000000 39 H 6.287750 4.949659 4.293993 0.000000 40 H 4.739373 4.286813 4.950927 2.474497 0.000000 41 H 8.198753 8.795195 10.088823 7.350725 5.453061 42 H 11.098663 12.238717 13.919522 11.592778 9.516453 43 H 9.750006 11.174801 13.149478 11.570488 9.269195 44 H 5.990735 7.032139 8.995612 8.263830 6.077847 45 H 4.841448 5.481918 7.293185 6.610042 4.546773 46 H 5.817878 6.913050 8.497593 6.413454 4.076540 47 H 5.383529 7.005780 8.912113 7.575321 5.182045 48 H 6.711556 8.139297 9.960195 8.120610 5.734265 41 42 43 44 45 41 H 0.000000 42 H 4.286888 0.000000 43 H 4.951714 2.513324 0.000000 44 H 4.470753 6.004426 4.567209 0.000000 45 H 4.516949 7.182047 6.108476 1.774238 0.000000 46 H 3.487026 6.412195 6.086462 4.759720 4.397871 47 H 4.884543 6.895163 6.019178 4.899527 4.834771 48 H 3.551372 5.158533 4.580940 4.424997 4.747849 46 47 48 46 H 0.000000 47 H 1.774459 0.000000 48 H 1.775374 1.767354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323035 0.0723447 0.0652126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.4894737811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.4471399686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.008390 -0.001884 0.000018 Rot= 1.000000 -0.000002 0.000015 -0.000236 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2268 264. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2361 2271. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99351525 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000894101 -0.000808466 0.001617310 2 9 0.003726022 -0.002193077 -0.000454539 3 9 0.000457307 -0.000058892 -0.000515416 4 8 0.005273786 -0.005060464 0.003481149 5 7 0.003845454 -0.000973514 0.002469670 6 7 -0.001516387 0.004777639 -0.004311011 7 7 0.006408905 0.001047365 0.000466730 8 7 -0.005480251 0.003934598 -0.005852563 9 7 -0.032998206 0.020334249 -0.030966687 10 6 -0.005553738 -0.001455259 -0.001304190 11 6 -0.001568039 -0.002311591 0.003940510 12 6 0.002253576 -0.000211266 0.001461421 13 6 -0.007798063 0.003317123 0.003561261 14 6 0.000417731 -0.001214170 0.000281860 15 6 0.001514079 -0.002748625 0.000935341 16 6 0.006348258 -0.004549842 0.006643563 17 6 -0.001288271 0.000912055 -0.000892428 18 6 -0.000066670 0.001085943 -0.003127848 19 6 0.034946953 -0.021142368 0.032587434 20 6 -0.002660864 0.001457975 -0.000063163 21 6 0.004552197 -0.003507099 0.005010300 22 6 -0.007815382 0.004472658 -0.003784693 23 6 0.000330341 -0.000537761 -0.000319266 24 6 -0.003623440 0.002032271 -0.006055928 25 6 0.007210936 -0.003143806 0.001911333 26 6 -0.003768193 0.002124597 -0.000990900 27 6 0.004109184 -0.002694687 -0.000223608 28 6 0.000612930 0.000873217 -0.002313680 29 6 -0.001304240 0.000495514 0.000167469 30 6 0.000969889 -0.000475463 -0.000919545 31 6 -0.000850033 0.000018070 0.002038470 32 1 -0.000540877 -0.000515328 0.000108111 33 1 -0.001600894 0.000869811 -0.001825129 34 1 0.001504699 -0.000475727 -0.000373850 35 1 -0.000844365 0.001373576 -0.000346137 36 1 -0.000675599 -0.000038733 0.000500282 37 1 -0.001250035 0.000628532 0.001029518 38 1 -0.000447107 0.000277720 0.000945754 39 1 0.000971563 -0.000294518 -0.000535881 40 1 0.000433501 -0.000238575 -0.001054819 41 1 -0.002129484 0.001756408 -0.000886833 42 1 0.000317941 0.000111231 -0.000240864 43 1 -0.000540267 0.000358637 0.000073623 44 1 -0.000362261 0.000662360 -0.000259512 45 1 -0.000734532 0.000107428 -0.000763214 46 1 -0.001191428 0.001151515 -0.000355568 47 1 -0.000695738 -0.000362940 0.000198409 48 1 0.000205012 0.000831676 -0.000692249 ------------------------------------------------------------------- Cartesian Forces: Max 0.034946953 RMS 0.006523155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.049610575 RMS 0.003503488 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 24 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.02538005 RMS(Int)= 0.00014039 Iteration 2 RMS(Cart)= 0.00028048 RMS(Int)= 0.00000002 Iteration 3 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 3.27384 0.00035 0.00226 0.00000 0.00226 3.27610 R2 3.25318 -0.00310 -0.00624 0.00000 -0.00624 3.24694 R3 2.56900 -0.00388 -0.00854 0.00000 -0.00854 2.56046 R4 2.53957 0.00066 0.00091 0.00000 0.00091 2.54048 R5 2.63110 0.00916 0.02205 0.00000 0.02205 2.65315 R6 1.84199 -0.00037 -0.00152 0.00000 -0.00152 1.84047 R7 2.57038 -0.00644 -0.01496 0.00000 -0.01496 2.55542 R8 2.54120 -0.00047 -0.00048 0.00000 -0.00048 2.54072 R9 2.73460 0.00034 0.00026 0.00000 0.00026 2.73486 R10 2.50227 -0.00393 -0.00785 0.00000 -0.00785 2.49443 R11 2.57319 -0.00232 -0.00421 0.00000 -0.00421 2.56899 R12 2.48786 0.00350 0.00867 0.00000 0.00867 2.49653 R13 2.48056 -0.01102 -0.01871 0.00000 -0.01871 2.46184 R14 2.61087 -0.00241 -0.00377 0.00000 -0.00377 2.60710 R15 2.23310 -0.04961 -0.04146 0.00000 -0.04146 2.19163 R16 2.04319 -0.00047 -0.00082 0.00000 -0.00082 2.04237 R17 2.03526 0.00258 0.00657 0.00000 0.00657 2.04184 R18 2.93377 0.00154 0.00207 0.00000 0.00207 2.93583 R19 2.05869 0.00073 0.00195 0.00000 0.00195 2.06064 R20 2.06259 -0.00069 -0.00211 0.00000 -0.00211 2.06047 R21 2.95474 0.00075 0.00063 0.00000 0.00063 2.95538 R22 2.86975 0.00425 0.01439 0.00000 0.01439 2.88414 R23 2.89857 0.00084 0.00311 0.00000 0.00311 2.90168 R24 2.85101 -0.00250 -0.00427 0.00000 -0.00427 2.84674 R25 2.06055 0.00153 0.00339 0.00000 0.00339 2.06394 R26 2.06864 -0.00167 -0.00508 0.00000 -0.00508 2.06356 R27 2.06240 0.00080 0.00193 0.00000 0.00193 2.06433 R28 2.06144 0.00090 0.00267 0.00000 0.00267 2.06411 R29 2.57960 0.00058 0.00172 0.00000 0.00172 2.58132 R30 2.03865 0.00077 0.00180 0.00000 0.00180 2.04045 R31 2.79017 -0.00118 -0.00335 0.00000 -0.00335 2.78682 R32 2.70485 0.00264 0.00800 0.00000 0.00800 2.71285 R33 2.64248 0.00159 0.00342 0.00000 0.00342 2.64590 R34 2.63508 0.00464 0.01004 0.00000 0.01004 2.64512 R35 2.63340 -0.00731 -0.01500 0.00000 -0.01500 2.61840 R36 2.04468 0.00169 0.00462 0.00000 0.00462 2.04930 R37 2.63710 0.00430 0.00775 0.00000 0.00775 2.64485 R38 2.04539 0.00100 0.00284 0.00000 0.00284 2.04823 R39 2.63733 0.00328 0.00647 0.00000 0.00647 2.64379 R40 2.63070 -0.00561 -0.01126 0.00000 -0.01126 2.61944 R41 2.04527 0.00114 0.00316 0.00000 0.00316 2.04843 R42 2.04476 0.00110 0.00289 0.00000 0.00289 2.04765 R43 2.62505 0.00411 0.00866 0.00000 0.00866 2.63372 R44 2.64226 -0.00356 -0.00638 0.00000 -0.00638 2.63588 R45 2.61265 0.00324 0.00530 0.00000 0.00530 2.61795 R46 2.05123 -0.00288 -0.00724 0.00000 -0.00724 2.04399 R47 2.61479 0.00070 0.00248 0.00000 0.00248 2.61728 R48 2.62994 -0.00041 -0.00247 0.00000 -0.00247 2.62747 R49 2.04604 0.00030 0.00084 0.00000 0.00084 2.04688 R50 2.61362 0.00076 0.00226 0.00000 0.00226 2.61588 R51 2.04581 0.00056 0.00153 0.00000 0.00153 2.04734 A1 1.56580 -0.00150 -0.00265 0.00000 -0.00265 1.56315 A2 1.85733 0.00291 0.00434 0.00000 0.00434 1.86167 A3 1.91350 -0.00058 -0.00070 0.00000 -0.00070 1.91280 A4 2.11234 -0.00011 -0.00040 0.00000 -0.00040 2.11194 A5 2.25590 0.00070 0.00061 0.00000 0.00061 2.25651 A6 1.78429 0.00169 0.00378 0.00000 0.00378 1.78807 A7 1.79373 -0.00358 -0.00811 0.00000 -0.00811 1.78562 A8 1.96058 -0.00110 -0.00266 0.00000 -0.00266 1.95793 A9 2.00456 0.00217 0.00472 0.00000 0.00472 2.00928 A10 2.12966 -0.00168 -0.00700 0.00000 -0.00700 2.12265 A11 2.14893 -0.00049 0.00230 0.00000 0.00230 2.15123 A12 1.92855 0.00031 0.00043 0.00000 0.00043 1.92898 A13 2.14380 -0.00018 0.00053 0.00000 0.00053 2.14433 A14 2.21068 -0.00012 -0.00083 0.00000 -0.00083 2.20985 A15 1.95132 0.00072 0.00323 0.00000 0.00323 1.95455 A16 1.90595 -0.00068 -0.00442 0.00000 -0.00442 1.90153 A17 1.85220 0.00045 0.00727 0.00000 0.00727 1.85947 A18 1.93525 -0.00022 -0.00433 0.00000 -0.00433 1.93092 A19 1.91631 -0.00023 0.00155 0.00000 0.00155 1.91786 A20 1.90043 -0.00002 -0.00304 0.00000 -0.00304 1.89739 A21 1.91363 -0.00017 0.00036 0.00000 0.00036 1.91399 A22 1.92674 -0.00008 0.00266 0.00000 0.00266 1.92941 A23 1.87312 0.00112 -0.00389 0.00000 -0.00389 1.86923 A24 1.90483 0.00130 0.01045 0.00000 0.01045 1.91529 A25 1.91308 -0.00097 -0.00515 0.00000 -0.00515 1.90793 A26 1.93224 -0.00122 -0.00483 0.00000 -0.00483 1.92741 A27 1.94186 0.00086 0.00194 0.00000 0.00194 1.94380 A28 1.93130 -0.00103 -0.00459 0.00000 -0.00459 1.92672 A29 1.88948 -0.00018 -0.00458 0.00000 -0.00458 1.88490 A30 1.91551 -0.00011 -0.00058 0.00000 -0.00058 1.91494 A31 1.89895 -0.00008 0.00352 0.00000 0.00352 1.90248 A32 1.88538 0.00055 0.00445 0.00000 0.00445 1.88983 A33 1.92347 -0.00001 -0.00106 0.00000 -0.00106 1.92241 A34 1.92605 0.00008 -0.00028 0.00000 -0.00028 1.92577 A35 1.93500 -0.00088 -0.00635 0.00000 -0.00635 1.92865 A36 1.89417 0.00017 0.00470 0.00000 0.00470 1.89887 A37 1.89625 0.00025 0.00012 0.00000 0.00012 1.89637 A38 1.88789 0.00042 0.00314 0.00000 0.00314 1.89103 A39 1.97911 0.00311 0.00557 0.00000 0.00557 1.98467 A40 2.14152 0.00109 0.00414 0.00000 0.00414 2.14566 A41 2.16235 -0.00419 -0.00959 0.00000 -0.00959 2.15277 A42 1.92925 -0.00193 -0.00328 0.00000 -0.00328 1.92598 A43 2.10983 0.00062 0.00025 0.00000 0.00025 2.11008 A44 2.24392 0.00131 0.00299 0.00000 0.00299 2.24691 A45 1.98989 0.00142 0.00305 0.00000 0.00305 1.99294 A46 2.08467 -0.00128 -0.00294 0.00000 -0.00294 2.08173 A47 2.20851 -0.00014 -0.00004 0.00000 -0.00004 2.20847 A48 2.11631 -0.00109 -0.00283 0.00000 -0.00283 2.11348 A49 2.08969 -0.00007 0.00074 0.00000 0.00074 2.09043 A50 2.07718 0.00115 0.00209 0.00000 0.00209 2.07927 A51 2.10680 -0.00030 -0.00042 0.00000 -0.00042 2.10638 A52 2.09947 0.00056 0.00060 0.00000 0.00060 2.10007 A53 2.07688 -0.00026 -0.00030 0.00000 -0.00030 2.07658 A54 2.08753 0.00010 0.00060 0.00000 0.00060 2.08813 A55 2.09996 -0.00045 -0.00042 0.00000 -0.00042 2.09955 A56 2.09567 0.00035 -0.00020 0.00000 -0.00020 2.09547 A57 2.08925 0.00014 0.00262 0.00000 0.00262 2.09187 A58 2.09636 -0.00058 -0.00312 0.00000 -0.00312 2.09324 A59 2.09757 0.00044 0.00050 0.00000 0.00050 2.09807 A60 2.08880 -0.00066 -0.00057 0.00000 -0.00057 2.08823 A61 2.09620 0.00047 -0.00094 0.00000 -0.00094 2.09526 A62 2.09814 0.00020 0.00155 0.00000 0.00155 2.09969 A63 2.10834 -0.00074 -0.00210 0.00000 -0.00210 2.10624 A64 2.08396 0.00072 0.00109 0.00000 0.00109 2.08505 A65 2.09088 0.00002 0.00100 0.00000 0.00100 2.09188 A66 2.08402 0.00550 0.01498 0.00000 0.01498 2.09900 A67 2.15176 -0.00434 -0.01191 0.00000 -0.01191 2.13985 A68 2.04716 -0.00116 -0.00326 0.00000 -0.00326 2.04390 A69 2.09426 -0.00039 -0.00118 0.00000 -0.00118 2.09308 A70 2.09080 -0.00009 -0.00218 0.00000 -0.00218 2.08862 A71 2.09812 0.00048 0.00335 0.00000 0.00335 2.10147 A72 2.06803 0.00054 0.00125 0.00000 0.00125 2.06928 A73 2.07698 -0.00002 -0.00103 0.00000 -0.00103 2.07595 A74 2.13817 -0.00052 -0.00022 0.00000 -0.00022 2.13795 A75 2.06219 -0.00016 0.00007 0.00000 0.00007 2.06227 A76 2.10504 -0.00016 -0.00302 0.00000 -0.00302 2.10202 A77 2.11594 0.00032 0.00295 0.00000 0.00295 2.11889 A78 2.08241 0.00022 -0.00089 0.00000 -0.00089 2.08152 A79 2.11466 0.00022 0.00387 0.00000 0.00387 2.11852 A80 2.08611 -0.00044 -0.00297 0.00000 -0.00297 2.08314 A81 2.09264 -0.00351 -0.00870 0.00000 -0.00870 2.08395 A82 2.04834 0.00150 0.00321 0.00000 0.00321 2.05155 A83 2.14216 0.00202 0.00548 0.00000 0.00548 2.14765 A84 3.13262 0.00061 0.00857 0.00000 0.00857 3.14119 A85 3.14108 0.00015 0.00117 0.00000 0.00117 3.14225 D1 -0.00004 0.00001 0.00017 0.00000 0.00017 0.00013 D2 3.12048 0.00015 0.00739 0.00000 0.00739 3.12786 D3 0.00949 -0.00007 -0.00136 0.00000 -0.00136 0.00813 D4 -3.11335 -0.00003 0.00064 0.00000 0.00064 -3.11272 D5 1.24164 0.00064 0.01462 0.00000 0.01462 1.25626 D6 -0.85749 -0.00081 -0.00031 0.00000 -0.00031 -0.85780 D7 -2.96481 0.00003 0.00641 0.00000 0.00641 -2.95840 D8 0.01238 -0.00050 -0.00706 0.00000 -0.00706 0.00532 D9 3.10138 -0.00041 -0.01525 0.00000 -0.01525 3.08613 D10 -0.01729 0.00077 0.01082 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0.01504 D29 -3.13938 0.00003 0.00280 0.00000 0.00280 -3.13658 D30 0.94703 0.00051 0.00084 0.00000 0.00084 0.94787 D31 3.05945 0.00112 0.01097 0.00000 0.01097 3.07042 D32 -1.10489 -0.00017 0.00835 0.00000 0.00835 -1.09654 D33 3.07851 -0.00001 -0.00565 0.00000 -0.00565 3.07286 D34 -1.09226 0.00060 0.00448 0.00000 0.00448 -1.08777 D35 1.02659 -0.00070 0.00186 0.00000 0.00186 1.02845 D36 -1.10388 -0.00034 -0.01120 0.00000 -0.01120 -1.11507 D37 1.00854 0.00028 -0.00107 0.00000 -0.00107 1.00747 D38 3.12739 -0.00102 -0.00369 0.00000 -0.00369 3.12370 D39 -1.04805 0.00010 0.00784 0.00000 0.00784 -1.04021 D40 1.08631 -0.00017 0.00523 0.00000 0.00523 1.09154 D41 -3.13386 -0.00020 0.00525 0.00000 0.00525 -3.12860 D42 3.13073 -0.00047 -0.00105 0.00000 -0.00105 3.12969 D43 -1.01809 -0.00074 -0.00365 0.00000 -0.00365 -1.02174 D44 1.04493 -0.00077 -0.00363 0.00000 -0.00363 1.04130 D45 1.02357 0.00067 0.00166 0.00000 0.00166 1.02523 D46 -3.12526 0.00040 -0.00094 0.00000 -0.00094 -3.12620 D47 -1.06224 0.00037 -0.00092 0.00000 -0.00092 -1.06316 D48 -0.01916 -0.00020 -0.01059 0.00000 -0.01059 -0.02976 D49 -3.13621 -0.00012 -0.00267 0.00000 -0.00267 -3.13888 D50 2.05792 -0.00029 -0.01522 0.00000 -0.01522 2.04270 D51 -1.05913 -0.00021 -0.00730 0.00000 -0.00730 -1.06642 D52 -2.12300 -0.00008 -0.00863 0.00000 -0.00863 -2.13163 D53 1.04313 0.00000 -0.00070 0.00000 -0.00070 1.04243 D54 1.01193 -0.00053 -0.00581 0.00000 -0.00581 1.00612 D55 3.10368 -0.00027 -0.00082 0.00000 -0.00082 3.10287 D56 -1.08817 -0.00026 -0.00117 0.00000 -0.00117 -1.08934 D57 -1.13153 0.00027 -0.00089 0.00000 -0.00089 -1.13242 D58 0.96022 0.00053 0.00410 0.00000 0.00410 0.96432 D59 3.05155 0.00054 0.00374 0.00000 0.00374 3.05529 D60 3.09209 -0.00028 -0.00803 0.00000 -0.00803 3.08406 D61 -1.09934 -0.00003 -0.00304 0.00000 -0.00304 -1.10239 D62 0.99199 -0.00002 -0.00340 0.00000 -0.00340 0.98859 D63 2.37743 -0.00031 -0.00825 0.00000 -0.00825 2.36918 D64 -0.78746 -0.00007 -0.00014 0.00000 -0.00014 -0.78760 D65 -1.75606 0.00000 -0.00929 0.00000 -0.00929 -1.76535 D66 1.36223 0.00025 -0.00118 0.00000 -0.00118 1.36105 D67 0.31192 0.00017 -0.00276 0.00000 -0.00276 0.30916 D68 -2.85298 0.00041 0.00536 0.00000 0.00536 -2.84762 D69 -0.01686 0.00008 0.00221 0.00000 0.00221 -0.01465 D70 3.14095 -0.00002 -0.00311 0.00000 -0.00311 3.13784 D71 3.10415 0.00002 -0.00003 0.00000 -0.00003 3.10412 D72 -0.02123 -0.00007 -0.00535 0.00000 -0.00535 -0.02658 D73 2.84565 -0.00012 -0.01347 0.00000 -0.01347 2.83218 D74 -0.29772 -0.00004 -0.00967 0.00000 -0.00967 -0.30740 D75 -0.31295 0.00001 -0.00786 0.00000 -0.00786 -0.32081 D76 2.82686 0.00008 -0.00406 0.00000 -0.00406 2.82280 D77 3.12137 0.00022 0.01073 0.00000 0.01073 3.13211 D78 -0.03008 -0.00003 0.00175 0.00000 0.00175 -0.02834 D79 -0.01845 0.00014 0.00696 0.00000 0.00696 -0.01149 D80 3.11328 -0.00010 -0.00203 0.00000 -0.00203 3.11125 D81 -3.13089 -0.00006 -0.00485 0.00000 -0.00485 -3.13574 D82 0.00790 -0.00014 -0.00827 0.00000 -0.00827 -0.00037 D83 0.00897 0.00001 -0.00113 0.00000 -0.00113 0.00783 D84 -3.13543 -0.00007 -0.00455 0.00000 -0.00455 -3.13998 D85 0.01388 -0.00019 -0.00660 0.00000 -0.00660 0.00728 D86 -3.13438 -0.00025 -0.00968 0.00000 -0.00968 3.13913 D87 -3.11798 0.00005 0.00226 0.00000 0.00226 -3.11572 D88 0.01695 -0.00001 -0.00082 0.00000 -0.00082 0.01613 D89 -3.13775 -0.00015 -0.00707 0.00000 -0.00707 3.13836 D90 0.00034 0.00003 0.00034 0.00000 0.00034 0.00069 D91 0.01049 -0.00008 -0.00400 0.00000 -0.00400 0.00649 D92 -3.13460 0.00010 0.00342 0.00000 0.00342 -3.13118 D93 3.12839 0.00030 0.01283 0.00000 0.01283 3.14122 D94 -0.00326 0.00009 0.00586 0.00000 0.00586 0.00261 D95 -0.00969 0.00012 0.00540 0.00000 0.00540 -0.00429 D96 -3.14134 -0.00009 -0.00157 0.00000 -0.00157 3.14028 D97 0.00498 -0.00015 -0.00501 0.00000 -0.00501 -0.00003 D98 -3.13380 -0.00008 -0.00158 0.00000 -0.00158 -3.13538 D99 3.13661 0.00006 0.00197 0.00000 0.00197 3.13858 D100 -0.00216 0.00013 0.00539 0.00000 0.00539 0.00323 D101 -3.11976 0.00023 0.01049 0.00000 0.01049 -3.10928 D102 0.02324 0.00003 0.00346 0.00000 0.00346 0.02670 D103 -0.00126 0.00010 0.00285 0.00000 0.00285 0.00159 D104 -3.14144 -0.00009 -0.00418 0.00000 -0.00418 3.13757 D105 -0.01596 -0.00012 -0.00675 0.00000 -0.00675 -0.02271 D106 3.11561 -0.00001 -0.00744 0.00000 -0.00744 3.10817 D107 -3.13349 -0.00013 0.00069 0.00000 0.00069 -3.13280 D108 -0.00192 -0.00002 0.00000 0.00000 0.00000 -0.00192 D109 -3.14044 -0.00011 -0.00331 0.00000 -0.00331 3.13943 D110 0.00305 -0.00011 -0.00327 0.00000 -0.00327 -0.00022 D111 -0.00027 0.00009 0.00377 0.00000 0.00377 0.00350 D112 -3.13996 0.00009 0.00380 0.00000 0.00380 -3.13616 D113 -3.14127 0.00002 0.00070 0.00000 0.00070 -3.14057 D114 0.00351 -0.00005 -0.00320 0.00000 -0.00320 0.00031 D115 -0.00159 0.00002 0.00067 0.00000 0.00067 -0.00092 D116 -3.13999 -0.00005 -0.00324 0.00000 -0.00324 3.13996 D117 -0.00157 0.00007 0.00219 0.00000 0.00219 0.00062 D118 -3.13991 -0.00002 -0.00209 0.00000 -0.00209 3.14118 D119 3.13681 0.00014 0.00613 0.00000 0.00613 -3.14024 D120 -0.00153 0.00004 0.00185 0.00000 0.00185 0.00032 D121 3.13518 0.00001 -0.00330 0.00000 -0.00330 3.13188 D122 0.00338 -0.00007 -0.00256 0.00000 -0.00256 0.00082 D123 -0.00961 0.00011 0.00091 0.00000 0.00091 -0.00870 D124 -3.14141 0.00003 0.00165 0.00000 0.00165 -3.13977 Item Value Threshold Converged? Maximum Force 0.049611 0.000002 NO RMS Force 0.003503 0.000001 NO Maximum Displacement 0.132989 0.000006 NO RMS Displacement 0.025445 0.000004 NO Predicted change in Energy=-2.634513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992645 7.926895 6.675385 2 9 0 -2.010956 10.811174 2.836177 3 9 0 2.407366 9.475295 -0.004009 4 8 0 1.072999 8.393952 4.466390 5 7 0 1.118384 11.166346 5.086339 6 7 0 2.147570 10.902974 5.923026 7 7 0 2.707770 12.541094 4.468045 8 7 0 -0.510724 7.358331 6.485573 9 7 0 3.788690 4.283679 11.980956 10 6 0 3.071668 11.751891 5.513434 11 6 0 1.472798 12.138202 4.227538 12 6 0 -0.105089 10.395450 5.143753 13 6 0 -0.064967 9.168842 4.191164 14 6 0 -1.364897 8.318054 4.370559 15 6 0 -1.372024 7.102537 3.432348 16 6 0 -1.498452 7.858389 5.798917 17 6 0 -2.208920 7.236068 8.039487 18 6 0 -0.890442 7.007931 7.764782 19 6 0 2.997617 4.746286 11.270147 20 6 0 0.110226 6.430655 8.681415 21 6 0 -0.108046 6.400618 10.064118 22 6 0 0.832965 5.846066 10.916676 23 6 0 2.017745 5.318354 10.390678 24 6 0 2.251684 5.351015 9.011727 25 6 0 1.301299 5.904383 8.167951 26 6 0 0.059996 9.653291 2.749275 27 6 0 1.185370 9.328232 1.994109 28 6 0 1.309385 9.803646 0.698801 29 6 0 0.347709 10.603890 0.104645 30 6 0 -0.780671 10.934479 0.846714 31 6 0 -0.902971 10.458245 2.140714 32 1 0 4.040351 11.808122 5.989427 33 1 0 0.808809 12.516360 3.463613 34 1 0 0.910396 7.951861 5.318837 35 1 0 -2.220227 8.954787 4.134201 36 1 0 -2.757291 7.022410 8.944757 37 1 0 -1.011248 6.828248 10.485277 38 1 0 0.658487 5.828227 11.986271 39 1 0 3.170744 4.942656 8.607265 40 1 0 1.476430 5.926219 7.098851 41 1 0 1.959885 8.709362 2.426609 42 1 0 0.479565 10.958458 -0.910311 43 1 0 -1.565000 11.557368 0.433672 44 1 0 -0.945200 11.045672 4.897797 45 1 0 -0.212620 10.060240 6.175715 46 1 0 -0.491518 6.482552 3.613364 47 1 0 -2.267477 6.499465 3.599076 48 1 0 -1.363885 7.424736 2.388701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243977 4.788978 0.000000 5 N 5.469887 3.870678 5.516591 2.841225 0.000000 6 N 5.987061 5.179808 6.102091 3.093813 1.352270 7 N 7.658846 5.284127 5.430343 4.457719 2.190518 8 N 2.553277 5.243177 7.423709 2.767271 4.371822 9 N 9.349256 12.644013 13.133937 8.985433 10.101355 10 C 7.263375 5.821145 6.005528 4.045581 2.083409 11 C 6.608119 3.979125 5.086303 3.773101 1.344489 12 C 4.096052 3.021599 5.801601 2.419236 1.447226 13 C 4.035478 2.884461 4.879121 1.403984 2.488308 14 C 2.848647 2.997894 5.891182 2.440959 3.846010 15 C 3.717965 3.810203 5.632258 2.952141 5.045033 16 C 1.733639 4.214194 7.179398 2.945304 4.277637 17 C 1.718208 6.316249 9.540548 4.987856 5.936254 18 C 2.539790 6.325453 8.793039 4.081120 5.338712 19 C 8.192152 11.532586 12.240038 7.956176 9.109785 20 C 3.986314 7.606259 9.485952 4.748463 6.030566 21 C 4.704672 8.678549 10.823499 6.058284 6.999613 22 C 6.078954 9.901245 11.615138 6.939419 7.898081 23 C 6.761057 10.172119 11.201852 6.741590 7.946312 24 C 6.292585 9.280133 9.915514 5.595431 7.107118 25 C 4.975566 7.967148 8.986420 4.466725 6.100660 26 C 5.264352 2.374255 3.622486 2.358092 2.978487 27 C 6.429144 3.622802 2.346781 2.645313 3.597921 28 C 7.599290 4.075310 1.344366 4.029621 4.598252 29 C 7.842123 3.614904 2.351111 4.943146 5.072235 30 C 6.921835 2.342385 3.607843 4.795042 4.651300 31 C 5.598010 1.354938 4.065017 3.684363 3.641975 32 H 8.062102 6.896028 6.635510 4.772983 3.124954 33 H 6.769765 3.354462 4.881379 4.250836 2.133451 34 H 4.132139 4.782632 5.735369 0.973935 3.229586 35 H 2.847948 2.274826 6.229794 3.357116 4.116295 36 H 2.454289 7.226791 10.619357 6.050456 6.861520 37 H 4.432633 8.681696 11.345435 6.559155 7.245892 38 H 6.777956 10.755460 12.654111 7.956342 8.735908 39 H 7.115139 9.725995 9.761230 5.784360 7.439316 40 H 4.914738 7.361728 7.994574 3.630745 5.624707 41 H 6.572055 4.511423 2.587430 2.246499 3.717399 42 H 8.876340 4.501173 2.595683 5.986465 6.034162 43 H 7.360536 2.554938 4.506250 5.764465 5.385235 44 H 4.132629 2.332617 6.142759 3.360187 2.075690 45 H 3.539685 3.866578 6.737616 2.711295 2.044940 46 H 4.209244 4.652922 5.517738 2.613201 5.167143 47 H 3.468012 4.386188 6.609988 3.937016 5.954476 48 H 4.613099 3.476622 4.914488 3.345830 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466260 6.425742 0.000000 9 N 9.121779 11.215931 7.624807 0.000000 10 C 1.319993 1.359449 5.751692 9.905409 0.000000 11 C 2.203585 1.321106 5.646259 11.277072 2.087858 12 C 2.437072 3.601742 3.345013 9.963062 3.473958 13 C 3.301799 4.374565 2.956512 9.969771 4.273057 14 C 4.629189 5.867724 2.474664 10.037618 5.725426 15 C 5.747551 6.877157 3.182679 10.375819 6.759720 16 C 4.751671 6.433603 1.302750 8.885382 6.010562 17 C 6.074916 8.066743 2.305095 7.760354 7.393118 18 C 5.271901 7.377770 1.379617 6.862357 6.578148 19 C 8.198725 10.349476 6.482546 1.159762 9.067730 20 C 5.635700 7.863663 2.463308 5.387724 6.864531 21 C 6.519789 8.772132 3.726306 4.831174 7.710734 22 C 7.227520 9.482782 4.871050 3.508568 8.311774 23 C 7.152954 9.365986 5.079814 2.595338 8.141785 24 C 6.354145 8.517647 4.247549 3.509688 7.340412 25 C 5.544527 7.727445 2.868413 4.832473 6.661383 26 C 3.999046 4.278350 4.421819 11.311933 4.595092 27 C 4.340741 4.331344 5.189459 11.487466 4.670963 28 C 5.404036 4.863774 6.540572 12.802499 5.484705 29 C 6.097747 5.325590 7.210187 13.886402 6.163835 30 C 5.860421 5.278680 6.682696 13.750765 6.106305 31 C 4.879494 4.774115 5.351740 12.528659 5.370895 32 H 2.099124 2.151190 6.384284 9.621798 1.080776 33 H 3.231719 2.148383 6.121983 12.214821 3.147493 34 H 3.256488 5.001546 1.932132 8.131664 4.375979 35 H 5.106171 6.103950 3.316628 10.931509 6.142494 36 H 6.946027 8.964581 3.347759 7.718096 8.253407 37 H 6.884450 9.092568 4.065605 5.634828 8.101338 38 H 8.045705 10.285226 5.828032 3.490533 9.100047 39 H 6.616450 8.665088 4.887768 3.492549 7.479792 40 H 5.157623 7.224535 2.525042 5.646187 6.244740 41 H 4.131839 4.405560 4.940080 10.687223 4.474543 42 H 7.034189 6.032938 8.284967 14.889182 6.972305 43 H 6.659161 5.958225 7.441029 14.659751 6.880445 44 H 3.261393 3.970537 4.038105 10.876829 4.124680 45 H 2.518839 4.195170 2.735907 9.114821 3.753245 46 H 5.642646 6.904481 3.002822 9.652554 6.638712 47 H 6.654643 7.874609 3.486502 10.575575 7.730408 48 H 6.076175 6.861426 4.185289 11.332546 6.939910 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344120 1.553577 0.000000 14 C 4.760934 2.549611 1.563919 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441907 2.967723 2.521316 1.506431 2.487558 17 C 7.219204 4.774209 4.810586 3.917154 4.684437 18 C 6.664583 4.354521 4.256958 3.669097 4.360144 19 C 10.322976 8.892275 8.891031 8.910296 9.277757 20 C 7.366798 5.317990 5.262197 4.931708 5.495561 21 C 8.335742 6.337877 6.492805 6.137821 6.787540 22 C 9.205701 7.409689 7.555107 7.334369 7.902902 23 C 9.208235 7.603522 7.589330 7.528765 7.943060 24 C 8.340326 6.779523 6.571188 6.589645 6.879575 25 C 7.376772 5.594049 5.323365 5.230162 5.568497 26 C 3.218082 2.512285 1.526221 2.538058 3.003934 27 C 3.600937 3.567141 2.532942 3.629302 3.682732 28 C 4.234246 4.701974 3.806365 4.779181 4.685960 29 C 4.540725 5.063702 4.350782 5.133818 5.127433 30 C 4.237575 4.383093 3.849032 4.427695 4.660363 31 C 3.580693 3.107861 2.563036 3.125060 3.626170 32 H 3.131378 4.460435 5.201267 6.634607 7.614131 33 H 1.080494 2.855931 3.535349 4.813868 5.836651 34 H 4.362646 2.651979 1.924584 2.492044 3.080525 35 H 4.876605 2.751093 2.166613 1.092193 2.154734 36 H 8.143533 5.732295 5.869619 4.953861 5.684368 37 H 8.574695 6.486750 6.781569 6.303520 7.067474 38 H 10.033784 8.262120 8.511568 8.263921 8.883493 39 H 8.593073 7.242925 6.916099 7.065057 7.216758 40 H 6.843477 5.128122 4.620081 4.608426 4.789640 41 H 3.903529 3.806558 2.724849 3.871207 3.833409 42 H 5.364308 6.108231 5.433626 6.185577 6.095507 43 H 4.894794 5.066187 4.698287 5.102184 5.373530 44 H 2.736710 1.090445 2.190121 2.809631 4.228243 45 H 3.309675 1.090355 2.180558 2.760714 4.197414 46 H 6.018482 4.219264 2.780639 2.169148 1.091988 47 H 6.795585 4.715999 3.511010 2.171889 1.092396 48 H 5.800418 4.242642 2.824529 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034927 2.503582 3.719740 1.400148 22 C 5.972973 4.411733 3.775513 2.453605 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792386 24 C 5.538284 4.939196 3.764731 2.454094 2.420861 25 C 4.155606 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749484 10.262241 6.751162 27 C 4.882612 7.241888 6.556939 10.503492 7.366949 28 C 6.138335 8.535607 7.910963 11.839780 8.748553 29 C 6.585653 8.991123 8.552288 12.884176 9.541136 30 C 5.873828 8.213045 7.955469 12.697132 9.080786 31 C 4.527284 6.847148 6.598103 11.453716 7.747827 32 H 6.805514 8.009981 7.106788 8.879349 7.183999 33 H 5.698578 7.610965 7.192378 11.229733 8.046694 34 H 2.457999 4.200526 3.180671 7.074624 3.776410 35 H 2.119984 4.266776 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822917 2.753657 2.729097 4.584930 2.160949 38 H 6.859832 5.077514 4.648856 2.674876 3.403761 39 H 6.179782 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022723 2.686196 4.594123 2.150692 41 H 4.904764 7.145203 6.286122 9.746335 6.909150 42 H 7.650929 10.058977 9.630203 13.903066 10.613134 43 H 6.517111 8.771356 8.654339 13.588139 9.854686 44 H 3.358107 5.097086 4.952369 9.789532 6.060370 45 H 2.577496 3.928715 3.507302 8.031001 4.422290 46 H 2.771910 4.807058 4.203502 8.591567 5.103913 47 H 2.697661 4.501473 4.416772 9.467851 5.611451 48 H 3.440310 5.716734 5.412958 10.250701 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007188 9.044274 9.000861 7.907679 6.705013 27 C 8.681526 9.584460 9.342073 8.136476 7.060631 28 C 10.064734 10.967880 10.702901 9.477267 8.425706 29 C 10.819719 11.822537 11.684536 10.514463 9.381450 30 C 10.294118 11.397364 11.421876 10.345902 9.123430 31 C 8.937370 10.064948 10.149432 9.123950 7.869184 32 H 7.940617 8.373245 8.098089 7.350365 6.863127 33 H 9.044866 10.002078 10.062656 9.176363 8.129673 34 H 5.095221 5.981319 5.821096 4.711782 3.530216 35 H 6.793307 8.061520 8.386153 7.534947 6.162569 36 H 2.942464 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030485 8.656136 7.397799 6.423757 42 H 11.897785 12.889495 12.723565 11.533892 10.422752 43 H 11.020902 12.176313 12.284272 11.254729 9.999549 44 H 6.997731 8.150135 8.470712 7.718395 6.494115 45 H 5.340735 6.428781 6.725022 6.024331 4.850990 46 H 6.462661 7.449680 7.320092 6.160183 4.928766 47 H 6.816868 7.974143 8.116897 7.144127 5.827942 48 H 7.844614 8.946771 8.938898 7.825415 6.543272 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566426 5.501212 6.282262 7.050988 7.103027 33 H 3.044365 3.530637 3.905582 3.892662 3.446295 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757779 4.039498 4.998069 5.054815 4.098667 36 H 7.296756 8.317024 9.605671 10.030733 9.208127 37 H 8.305068 9.120031 10.488729 11.129230 10.479322 38 H 10.015558 10.600516 11.984765 12.809238 12.338344 39 H 8.135287 8.179781 9.467718 10.597813 10.570799 40 H 5.900522 6.141400 7.484850 8.489613 8.322643 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750507 3.990029 4.925174 4.984083 4.055946 45 H 3.461273 4.469456 5.690247 6.121063 5.430029 46 H 3.332327 3.678564 4.771540 5.477302 5.249535 47 H 4.010724 4.743415 5.667728 5.991372 5.427286 48 H 2.669065 3.205885 3.957442 4.272410 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408680 0.000000 33 H 2.985982 4.162234 0.000000 34 H 4.435169 5.011692 4.928167 0.000000 35 H 2.823037 7.125884 4.723299 3.494285 0.000000 36 H 7.844646 8.822978 8.540697 5.240525 5.211907 37 H 9.100567 8.398242 9.217971 5.625595 6.805878 38 H 10.991370 9.119117 10.834640 7.001997 8.928460 39 H 9.425134 7.398914 9.454993 4.997825 8.072674 40 H 7.126284 6.511628 7.555834 2.755371 5.623757 41 H 3.366938 5.159876 4.110180 3.168631 4.522106 42 H 3.386794 7.810729 4.654747 6.930189 6.062234 43 H 2.135497 7.896154 3.966759 6.556836 4.571287 44 H 2.819283 5.160300 2.701176 3.632104 2.565263 45 H 4.112933 4.601908 3.798860 2.537847 3.069250 46 H 4.259593 7.385473 6.174149 2.651956 3.061315 47 H 4.434031 8.583956 6.759061 3.894343 2.513403 48 H 3.078330 7.834862 5.639208 3.746452 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792517 10.068849 7.338581 5.459804 42 H 11.094687 12.212313 13.880674 11.576553 9.511248 43 H 9.717303 11.122319 13.085469 11.532099 9.240387 44 H 5.987337 7.000783 8.946509 8.243056 6.075996 45 H 4.834393 5.445724 7.240948 6.599186 4.560175 46 H 5.817983 6.900203 8.476805 6.381417 4.041156 47 H 5.393487 7.007566 8.908248 7.555122 5.156925 48 H 6.714560 8.126173 9.937413 8.086663 5.700741 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472654 5.980943 4.535900 0.000000 45 H 4.538771 7.176188 6.086163 1.772237 0.000000 46 H 3.518018 6.437420 6.084124 4.762107 4.409453 47 H 4.912119 6.911109 6.007964 4.909490 4.851868 48 H 3.563586 5.173875 4.576160 4.425159 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161993688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737448043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.002149 0.000132 -0.000074 Rot= 1.000000 -0.000003 -0.000021 0.000053 Ang= -0.01 deg. B after Tr= 0.029099 0.001053 -0.001586 Rot= 1.000000 -0.000050 0.000296 -0.000712 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 1.98D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3040 2471. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000001683 0.000001102 2 9 0.000000393 0.000001741 0.000001226 3 9 -0.000001382 -0.000000224 -0.000000524 4 8 -0.000000215 -0.000000531 -0.000000570 5 7 0.000001223 -0.000000301 0.000000303 6 7 0.000001427 -0.000000782 -0.000000143 7 7 0.000001909 -0.000001082 -0.000000018 8 7 -0.000000348 0.000000378 0.000000030 9 7 -0.000000414 -0.000002922 -0.000002104 10 6 0.000001799 -0.000001599 -0.000000442 11 6 0.000001649 -0.000000464 0.000000042 12 6 0.000001042 0.000000529 0.000000519 13 6 -0.000000077 0.000000344 0.000000342 14 6 -0.000000411 0.000001272 0.000000388 15 6 -0.000001489 0.000001154 0.000000315 16 6 -0.000000123 0.000000870 0.000000529 17 6 0.000000332 0.000000940 0.000000736 18 6 -0.000000037 0.000000318 0.000000188 19 6 0.000000216 -0.000002674 -0.000001334 20 6 -0.000000148 -0.000000400 -0.000000294 21 6 0.000000423 -0.000000577 -0.000000221 22 6 0.000000215 -0.000001167 -0.000000618 23 6 -0.000000118 -0.000001781 -0.000001138 24 6 -0.000000605 -0.000001630 -0.000001323 25 6 -0.000000535 -0.000000993 -0.000000720 26 6 -0.000000312 0.000000658 0.000000261 27 6 -0.000000753 0.000000097 -0.000000113 28 6 -0.000000861 0.000000286 -0.000000304 29 6 -0.000000651 0.000000876 0.000000445 30 6 -0.000000208 0.000001403 0.000000774 31 6 0.000000064 0.000001282 0.000000685 32 1 0.000002013 -0.000002210 -0.000000684 33 1 0.000001555 0.000000119 0.000000597 34 1 -0.000000428 -0.000000368 -0.000000147 35 1 -0.000000094 0.000001569 0.000000975 36 1 0.000000264 0.000001122 0.000000815 37 1 0.000000798 -0.000000103 0.000000153 38 1 0.000000663 -0.000001295 -0.000000575 39 1 -0.000000938 -0.000002136 -0.000001570 40 1 -0.000000865 -0.000000929 -0.000000847 41 1 -0.000000952 -0.000000399 -0.000000556 42 1 -0.000000783 0.000000994 0.000000357 43 1 -0.000000019 0.000001938 0.000001185 44 1 0.000001168 0.000000800 0.000000880 45 1 0.000001055 0.000000079 0.000000497 46 1 -0.000001858 0.000000770 -0.000000090 47 1 -0.000001822 0.000001828 0.000000585 48 1 -0.000001690 0.000001519 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002922 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000955 RMS 0.000000118 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 Update second derivatives using 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 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 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05434 0.00000 0.00007 0.00016 0.00245 Eigenvalues --- 0.00423 0.00599 0.00702 0.00836 0.01105 Eigenvalues --- 0.01320 0.01583 0.01705 0.01851 0.01958 Eigenvalues --- 0.02034 0.02099 0.02117 0.02149 0.02171 Eigenvalues --- 0.02207 0.02215 0.02227 0.02236 0.02241 Eigenvalues --- 0.02246 0.02274 0.02311 0.02348 0.02389 Eigenvalues --- 0.02441 0.02513 0.03024 0.03175 0.03766 Eigenvalues --- 0.04361 0.04660 0.04993 0.05232 0.05306 Eigenvalues --- 0.05432 0.05721 0.06004 0.06741 0.06839 Eigenvalues --- 0.07289 0.07920 0.08665 0.09056 0.10953 Eigenvalues --- 0.11746 0.12018 0.14507 0.14854 0.15111 Eigenvalues --- 0.15412 0.15663 0.15844 0.15967 0.15996 Eigenvalues --- 0.16000 0.16020 0.16067 0.16199 0.17003 Eigenvalues --- 0.18075 0.19024 0.19805 0.20396 0.21188 Eigenvalues --- 0.21798 0.22237 0.22670 0.22848 0.22986 Eigenvalues --- 0.23440 0.23994 0.24600 0.24694 0.24914 Eigenvalues --- 0.24932 0.25221 0.25771 0.26128 0.26696 Eigenvalues --- 0.28105 0.28741 0.29863 0.30133 0.31173 Eigenvalues --- 0.32660 0.33049 0.33668 0.34263 0.34526 Eigenvalues --- 0.34613 0.34688 0.34823 0.35260 0.35410 Eigenvalues --- 0.35474 0.35544 0.35550 0.35606 0.35717 Eigenvalues --- 0.35813 0.35859 0.36015 0.36338 0.37160 Eigenvalues --- 0.37846 0.38731 0.39730 0.41351 0.41579 Eigenvalues --- 0.42363 0.43737 0.44376 0.44908 0.45446 Eigenvalues --- 0.45753 0.46278 0.47183 0.47291 0.47837 Eigenvalues --- 0.48049 0.48719 0.48777 0.51075 0.52126 Eigenvalues --- 0.52418 0.53760 0.56070 0.58497 0.60152 Eigenvalues --- 0.64056 0.69544 1.19383 RFO step: Lambda=-5.43435597D-02 EMin=-5.43435565D-02 I= 1 Eig= -5.43D-02 Dot1= -8.67D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.67D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -8.05D-09. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08362289 RMS(Int)= 0.00101518 Iteration 2 RMS(Cart)= 0.00267783 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00001718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00003 0.00001 3.27612 R2 3.24694 0.00000 0.00000 0.00097 0.00098 3.24792 R3 2.56046 0.00000 0.00000 0.00208 0.00208 2.56254 R4 2.54048 0.00000 0.00000 -0.00450 -0.00450 2.53599 R5 2.65315 0.00000 0.00000 -0.00280 -0.00280 2.65035 R6 1.84047 0.00000 0.00000 -0.00044 -0.00044 1.84003 R7 2.55542 0.00000 0.00000 -0.00043 -0.00043 2.55499 R8 2.54072 0.00000 0.00000 -0.00219 -0.00219 2.53853 R9 2.73486 0.00000 0.00000 -0.00363 -0.00363 2.73123 R10 2.49443 0.00000 0.00000 0.00043 0.00043 2.49485 R11 2.56899 0.00000 0.00000 0.00590 0.00590 2.57489 R12 2.49653 0.00000 0.00000 -0.00482 -0.00482 2.49171 R13 2.46184 0.00000 0.00000 0.00037 0.00036 2.46220 R14 2.60710 0.00000 0.00000 0.00420 0.00421 2.61131 R15 2.19163 0.00000 0.00000 -0.00229 -0.00229 2.18934 R16 2.04237 0.00000 0.00000 0.00133 0.00133 2.04370 R17 2.04184 0.00000 0.00000 -0.00602 -0.00602 2.03582 R18 2.93583 0.00000 0.00000 0.01173 0.01173 2.94756 R19 2.06064 0.00000 0.00000 -0.00186 -0.00186 2.05878 R20 2.06047 0.00000 0.00000 0.00084 0.00084 2.06131 R21 2.95538 0.00000 0.00000 0.00082 0.00082 2.95620 R22 2.88414 0.00000 0.00000 0.01093 0.01093 2.89507 R23 2.90168 0.00000 0.00000 0.00147 0.00147 2.90316 R24 2.84674 0.00000 0.00000 -0.00158 -0.00158 2.84516 R25 2.06394 0.00000 0.00000 -0.00315 -0.00315 2.06080 R26 2.06356 0.00000 0.00000 0.00041 0.00041 2.06396 R27 2.06433 0.00000 0.00000 -0.00228 -0.00228 2.06205 R28 2.06411 0.00000 0.00000 0.00024 0.00024 2.06435 R29 2.58132 0.00000 0.00000 -0.00184 -0.00183 2.57949 R30 2.04045 0.00000 0.00000 0.00226 0.00226 2.04271 R31 2.78682 0.00000 0.00000 -0.00539 -0.00539 2.78143 R32 2.71285 0.00000 0.00000 -0.00273 -0.00273 2.71012 R33 2.64590 0.00000 0.00000 0.00035 0.00036 2.64625 R34 2.64512 0.00000 0.00000 -0.00039 -0.00039 2.64473 R35 2.61840 0.00000 0.00000 -0.00202 -0.00202 2.61638 R36 2.04930 0.00000 0.00000 -0.00092 -0.00092 2.04838 R37 2.64485 0.00000 0.00000 0.00443 0.00443 2.64927 R38 2.04823 0.00000 0.00000 -0.00067 -0.00067 2.04757 R39 2.64379 0.00000 0.00000 0.00201 0.00201 2.64580 R40 2.61944 0.00000 0.00000 -0.00277 -0.00277 2.61667 R41 2.04843 0.00000 0.00000 -0.00065 -0.00065 2.04778 R42 2.04765 0.00000 0.00000 0.00044 0.00044 2.04809 R43 2.63372 0.00000 0.00000 0.00187 0.00187 2.63559 R44 2.63588 0.00000 0.00000 0.00423 0.00424 2.64012 R45 2.61795 0.00000 0.00000 0.00065 0.00065 2.61860 R46 2.04399 0.00000 0.00000 -0.00068 -0.00068 2.04331 R47 2.61728 0.00000 0.00000 -0.00131 -0.00131 2.61597 R48 2.62747 0.00000 0.00000 -0.00096 -0.00096 2.62651 R49 2.04688 0.00000 0.00000 0.00045 0.00045 2.04733 R50 2.61588 0.00000 0.00000 0.00121 0.00121 2.61709 R51 2.04734 0.00000 0.00000 -0.00042 -0.00042 2.04692 A1 1.56315 0.00000 0.00000 0.00013 0.00014 1.56329 A2 1.86167 0.00000 0.00000 0.00167 0.00167 1.86334 A3 1.91280 0.00000 0.00000 0.00607 0.00607 1.91887 A4 2.11194 0.00000 0.00000 -0.00121 -0.00122 2.11073 A5 2.25651 0.00000 0.00000 -0.00454 -0.00455 2.25197 A6 1.78807 0.00000 0.00000 -0.00306 -0.00307 1.78500 A7 1.78562 0.00000 0.00000 0.00329 0.00328 1.78890 A8 1.95793 0.00000 0.00000 -0.00055 -0.00054 1.95739 A9 2.00928 0.00000 0.00000 -0.00260 -0.00261 2.00667 A10 2.12265 0.00000 0.00000 -0.00226 -0.00226 2.12039 A11 2.15123 0.00000 0.00000 0.00483 0.00483 2.15606 A12 1.92898 0.00000 0.00000 -0.00375 -0.00379 1.92519 A13 2.14433 0.00000 0.00000 -0.00198 -0.00201 2.14232 A14 2.20985 0.00000 0.00000 0.00564 0.00560 2.21545 A15 1.95455 0.00000 0.00000 0.01533 0.01532 1.96988 A16 1.90153 0.00000 0.00000 -0.00348 -0.00345 1.89808 A17 1.85947 0.00000 0.00000 0.00345 0.00343 1.86290 A18 1.93092 0.00000 0.00000 -0.00765 -0.00766 1.92326 A19 1.91786 0.00000 0.00000 -0.00366 -0.00374 1.91412 A20 1.89739 0.00000 0.00000 -0.00405 -0.00409 1.89330 A21 1.91399 0.00000 0.00000 0.01055 0.01057 1.92456 A22 1.92941 0.00000 0.00000 0.00520 0.00524 1.93464 A23 1.86923 0.00000 0.00000 -0.00256 -0.00258 1.86666 A24 1.91529 0.00000 0.00000 -0.01471 -0.01471 1.90057 A25 1.90793 0.00000 0.00000 0.00183 0.00179 1.90971 A26 1.92741 0.00000 0.00000 0.00018 0.00015 1.92756 A27 1.94380 0.00000 0.00000 0.00793 0.00793 1.95173 A28 1.92672 0.00000 0.00000 -0.00179 -0.00182 1.92490 A29 1.88490 0.00000 0.00000 -0.00810 -0.00810 1.87680 A30 1.91494 0.00000 0.00000 0.00232 0.00231 1.91725 A31 1.90248 0.00000 0.00000 0.00016 0.00018 1.90266 A32 1.88983 0.00000 0.00000 -0.00091 -0.00092 1.88891 A33 1.92241 0.00000 0.00000 -0.00097 -0.00097 1.92144 A34 1.92577 0.00000 0.00000 -0.00339 -0.00339 1.92238 A35 1.92865 0.00000 0.00000 -0.00397 -0.00397 1.92468 A36 1.89887 0.00000 0.00000 0.00260 0.00260 1.90147 A37 1.89637 0.00000 0.00000 0.00329 0.00329 1.89966 A38 1.89103 0.00000 0.00000 0.00269 0.00268 1.89370 A39 1.98467 0.00000 0.00000 0.00023 0.00022 1.98490 A40 2.14566 0.00000 0.00000 -0.00099 -0.00099 2.14467 A41 2.15277 0.00000 0.00000 0.00071 0.00071 2.15348 A42 1.92598 0.00000 0.00000 0.00080 0.00078 1.92676 A43 2.11008 0.00000 0.00000 -0.00548 -0.00554 2.10454 A44 2.24691 0.00000 0.00000 0.00432 0.00426 2.25116 A45 1.99294 0.00000 0.00000 -0.00050 -0.00052 1.99241 A46 2.08173 0.00000 0.00000 -0.00156 -0.00163 2.08010 A47 2.20847 0.00000 0.00000 0.00188 0.00182 2.21029 A48 2.11348 0.00000 0.00000 0.00177 0.00172 2.11521 A49 2.09043 0.00000 0.00000 -0.00237 -0.00241 2.08802 A50 2.07927 0.00000 0.00000 0.00063 0.00061 2.07989 A51 2.10638 0.00000 0.00000 0.00054 0.00054 2.10693 A52 2.10007 0.00000 0.00000 -0.00067 -0.00068 2.09939 A53 2.07658 0.00000 0.00000 0.00019 0.00019 2.07677 A54 2.08813 0.00000 0.00000 -0.00170 -0.00171 2.08642 A55 2.09955 0.00000 0.00000 0.00038 0.00037 2.09992 A56 2.09547 0.00000 0.00000 0.00137 0.00137 2.09684 A57 2.09187 0.00000 0.00000 0.00329 0.00329 2.09517 A58 2.09324 0.00000 0.00000 -0.00393 -0.00393 2.08931 A59 2.09807 0.00000 0.00000 0.00065 0.00064 2.09871 A60 2.08823 0.00000 0.00000 -0.00110 -0.00110 2.08713 A61 2.09526 0.00000 0.00000 0.00046 0.00045 2.09571 A62 2.09969 0.00000 0.00000 0.00063 0.00063 2.10032 A63 2.10624 0.00000 0.00000 0.00095 0.00094 2.10717 A64 2.08505 0.00000 0.00000 0.00052 0.00049 2.08554 A65 2.09188 0.00000 0.00000 -0.00154 -0.00157 2.09031 A66 2.09900 0.00000 0.00000 -0.00307 -0.00308 2.09592 A67 2.13985 0.00000 0.00000 0.00592 0.00591 2.14576 A68 2.04390 0.00000 0.00000 -0.00262 -0.00263 2.04127 A69 2.09308 0.00000 0.00000 0.00226 0.00226 2.09534 A70 2.08862 0.00000 0.00000 -0.00184 -0.00185 2.08677 A71 2.10147 0.00000 0.00000 -0.00039 -0.00040 2.10107 A72 2.06928 0.00000 0.00000 0.00033 0.00033 2.06961 A73 2.07595 0.00000 0.00000 0.00175 0.00175 2.07770 A74 2.13795 0.00000 0.00000 -0.00208 -0.00208 2.13587 A75 2.06227 0.00000 0.00000 0.00313 0.00313 2.06540 A76 2.10202 0.00000 0.00000 -0.00343 -0.00343 2.09859 A77 2.11889 0.00000 0.00000 0.00030 0.00030 2.11919 A78 2.08152 0.00000 0.00000 -0.00130 -0.00130 2.08022 A79 2.11852 0.00000 0.00000 0.00161 0.00161 2.12013 A80 2.08314 0.00000 0.00000 -0.00031 -0.00031 2.08283 A81 2.08395 0.00000 0.00000 0.00132 0.00132 2.08526 A82 2.05155 0.00000 0.00000 -0.00191 -0.00191 2.04963 A83 2.14765 0.00000 0.00000 0.00062 0.00062 2.14827 A84 3.14119 0.00000 0.00000 0.00760 0.00760 3.14879 A85 3.14225 0.00000 0.00000 0.00065 0.00065 3.14289 D1 0.00013 0.00000 0.00000 0.00214 0.00213 0.00225 D2 3.12786 0.00000 0.00000 -0.00154 -0.00155 3.12631 D3 0.00813 0.00000 0.00000 -0.00553 -0.00553 0.00260 D4 -3.11272 0.00000 0.00000 0.01118 0.01110 -3.10161 D5 1.25626 0.00000 0.00000 -0.00809 -0.00807 1.24819 D6 -0.85780 0.00000 0.00000 0.00001 -0.00002 -0.85782 D7 -2.95840 0.00000 0.00000 -0.00163 -0.00163 -2.96003 D8 0.00532 0.00000 0.00000 0.00568 0.00567 0.01099 D9 3.08613 0.00000 0.00000 0.01053 0.01054 3.09667 D10 -0.00647 0.00000 0.00000 -0.01049 -0.01049 -0.01696 D11 -3.14114 0.00000 0.00000 0.00399 0.00396 -3.13718 D12 -3.08074 0.00000 0.00000 -0.01607 -0.01606 -3.09681 D13 0.06778 0.00000 0.00000 -0.00159 -0.00162 0.06616 D14 -1.58726 0.00000 0.00000 -0.00635 -0.00636 -1.59362 D15 2.55416 0.00000 0.00000 -0.00444 -0.00444 2.54973 D16 0.51009 0.00000 0.00000 0.00024 0.00028 0.51037 D17 1.48033 0.00000 0.00000 0.00000 -0.00003 1.48029 D18 -0.66143 0.00000 0.00000 0.00191 0.00189 -0.65954 D19 -2.70550 0.00000 0.00000 0.00659 0.00661 -2.69890 D20 -0.00265 0.00000 0.00000 0.00079 0.00081 -0.00184 D21 3.13202 0.00000 0.00000 -0.00462 -0.00461 3.12740 D22 -0.00104 0.00000 0.00000 -0.00680 -0.00682 -0.00786 D23 -3.13558 0.00000 0.00000 -0.00125 -0.00125 -3.13683 D24 0.00445 0.00000 0.00000 0.01007 0.01006 0.01451 D25 3.13880 0.00000 0.00000 -0.00512 -0.00518 3.13362 D26 -0.00837 0.00000 0.00000 0.00191 0.00192 -0.00644 D27 -3.13604 0.00000 0.00000 0.00563 0.00564 -3.13040 D28 0.01504 0.00000 0.00000 -0.00642 -0.00643 0.00862 D29 -3.13658 0.00000 0.00000 -0.02417 -0.02415 3.12245 D30 0.94787 0.00000 0.00000 0.01152 0.01155 0.95943 D31 3.07042 0.00000 0.00000 0.01532 0.01530 3.08573 D32 -1.09654 0.00000 0.00000 0.00746 0.00746 -1.08908 D33 3.07286 0.00000 0.00000 0.01226 0.01226 3.08512 D34 -1.08777 0.00000 0.00000 0.01605 0.01601 -1.07176 D35 1.02845 0.00000 0.00000 0.00820 0.00817 1.03662 D36 -1.11507 0.00000 0.00000 0.00000 0.00003 -1.11504 D37 1.00747 0.00000 0.00000 0.00379 0.00379 1.01126 D38 3.12370 0.00000 0.00000 -0.00406 -0.00405 3.11964 D39 -1.04021 0.00000 0.00000 -0.00677 -0.00677 -1.04699 D40 1.09154 0.00000 0.00000 0.00038 0.00037 1.09191 D41 -3.12860 0.00000 0.00000 -0.00656 -0.00654 -3.13515 D42 3.12969 0.00000 0.00000 -0.01366 -0.01366 3.11603 D43 -1.02174 0.00000 0.00000 -0.00652 -0.00651 -1.02826 D44 1.04130 0.00000 0.00000 -0.01345 -0.01343 1.02787 D45 1.02523 0.00000 0.00000 -0.00657 -0.00659 1.01864 D46 -3.12620 0.00000 0.00000 0.00058 0.00056 -3.12564 D47 -1.06316 0.00000 0.00000 -0.00636 -0.00636 -1.06952 D48 -0.02976 0.00000 0.00000 0.00142 0.00144 -0.02832 D49 -3.13888 0.00000 0.00000 -0.00693 -0.00693 3.13737 D50 2.04270 0.00000 0.00000 0.01353 0.01354 2.05624 D51 -1.06642 0.00000 0.00000 0.00517 0.00517 -1.06125 D52 -2.13163 0.00000 0.00000 -0.00342 -0.00342 -2.13505 D53 1.04243 0.00000 0.00000 -0.01177 -0.01179 1.03064 D54 1.00612 0.00000 0.00000 0.00200 0.00200 1.00813 D55 3.10287 0.00000 0.00000 0.00245 0.00245 3.10531 D56 -1.08934 0.00000 0.00000 0.00107 0.00108 -1.08827 D57 -1.13242 0.00000 0.00000 -0.00269 -0.00270 -1.13513 D58 0.96432 0.00000 0.00000 -0.00225 -0.00226 0.96206 D59 3.05529 0.00000 0.00000 -0.00362 -0.00363 3.05166 D60 3.08406 0.00000 0.00000 -0.00305 -0.00305 3.08101 D61 -1.10239 0.00000 0.00000 -0.00260 -0.00260 -1.10499 D62 0.98859 0.00000 0.00000 -0.00398 -0.00398 0.98462 D63 2.36918 0.00000 0.00000 -0.02779 -0.02780 2.34138 D64 -0.78760 0.00000 0.00000 -0.03184 -0.03183 -0.81943 D65 -1.76535 0.00000 0.00000 -0.01743 -0.01744 -1.78279 D66 1.36105 0.00000 0.00000 -0.02147 -0.02147 1.33958 D67 0.30916 0.00000 0.00000 -0.01643 -0.01643 0.29273 D68 -2.84762 0.00000 0.00000 -0.02047 -0.02047 -2.86808 D69 -0.01465 0.00000 0.00000 0.00788 0.00788 -0.00677 D70 3.13784 0.00000 0.00000 0.02717 0.02719 -3.11815 D71 3.10412 0.00000 0.00000 -0.01065 -0.01070 3.09343 D72 -0.02658 0.00000 0.00000 0.00864 0.00862 -0.01796 D73 2.83218 0.00000 0.00000 -0.00910 -0.00910 2.82308 D74 -0.30740 0.00000 0.00000 -0.02445 -0.02444 -0.33184 D75 -0.32081 0.00000 0.00000 -0.02927 -0.02928 -0.35008 D76 2.82280 0.00000 0.00000 -0.04462 -0.04462 2.77818 D77 3.13211 0.00000 0.00000 -0.01905 -0.01907 3.11304 D78 -0.02834 0.00000 0.00000 -0.01564 -0.01566 -0.04399 D79 -0.01149 0.00000 0.00000 -0.00381 -0.00380 -0.01529 D80 3.11125 0.00000 0.00000 -0.00040 -0.00039 3.11086 D81 -3.13574 0.00000 0.00000 0.02365 0.02364 -3.11210 D82 -0.00037 0.00000 0.00000 0.01078 0.01076 0.01040 D83 0.00783 0.00000 0.00000 0.00860 0.00861 0.01644 D84 -3.13998 0.00000 0.00000 -0.00427 -0.00427 3.13893 D85 0.00728 0.00000 0.00000 -0.00352 -0.00352 0.00376 D86 3.13913 0.00000 0.00000 0.00254 0.00255 -3.14151 D87 -3.11572 0.00000 0.00000 -0.00687 -0.00688 -3.12260 D88 0.01613 0.00000 0.00000 -0.00081 -0.00081 0.01532 D89 3.13836 0.00000 0.00000 0.00930 0.00931 -3.13552 D90 0.00069 0.00000 0.00000 0.00619 0.00619 0.00688 D91 0.00649 0.00000 0.00000 0.00326 0.00326 0.00975 D92 -3.13118 0.00000 0.00000 0.00014 0.00014 -3.13104 D93 3.14122 0.00000 0.00000 -0.00459 -0.00459 3.13663 D94 0.00261 0.00000 0.00000 -0.00046 -0.00045 0.00215 D95 -0.00429 0.00000 0.00000 -0.00146 -0.00146 -0.00576 D96 3.14028 0.00000 0.00000 0.00268 0.00267 -3.14024 D97 -0.00003 0.00000 0.00000 -0.00599 -0.00599 -0.00601 D98 -3.13538 0.00000 0.00000 0.00693 0.00692 -3.12846 D99 3.13858 0.00000 0.00000 -0.01013 -0.01013 3.12845 D100 0.00323 0.00000 0.00000 0.00278 0.00277 0.00600 D101 -3.10928 0.00000 0.00000 -0.01111 -0.01109 -3.12036 D102 0.02670 0.00000 0.00000 -0.00655 -0.00653 0.02017 D103 0.00159 0.00000 0.00000 -0.00305 -0.00305 -0.00146 D104 3.13757 0.00000 0.00000 0.00151 0.00150 3.13907 D105 -0.02271 0.00000 0.00000 0.00815 0.00816 -0.01455 D106 3.10817 0.00000 0.00000 0.01101 0.01102 3.11919 D107 -3.13280 0.00000 0.00000 0.00006 0.00005 -3.13275 D108 -0.00192 0.00000 0.00000 0.00291 0.00291 0.00100 D109 3.13943 0.00000 0.00000 0.00449 0.00449 -3.13926 D110 -0.00022 0.00000 0.00000 0.00127 0.00128 0.00105 D111 0.00350 0.00000 0.00000 -0.00010 -0.00010 0.00340 D112 -3.13616 0.00000 0.00000 -0.00332 -0.00331 -3.13947 D113 -3.14057 0.00000 0.00000 -0.00239 -0.00238 3.14023 D114 0.00031 0.00000 0.00000 -0.00107 -0.00107 -0.00076 D115 -0.00092 0.00000 0.00000 0.00084 0.00084 -0.00008 D116 3.13996 0.00000 0.00000 0.00216 0.00216 -3.14107 D117 0.00062 0.00000 0.00000 -0.00104 -0.00104 -0.00042 D118 3.14118 0.00000 0.00000 0.00113 0.00113 -3.14087 D119 -3.14024 0.00000 0.00000 -0.00237 -0.00237 3.14057 D120 0.00032 0.00000 0.00000 -0.00020 -0.00020 0.00012 D121 3.13188 0.00000 0.00000 0.00196 0.00196 3.13384 D122 0.00082 0.00000 0.00000 -0.00087 -0.00087 -0.00005 D123 -0.00870 0.00000 0.00000 -0.00017 -0.00017 -0.00888 D124 -3.13977 0.00000 0.00000 -0.00300 -0.00300 3.14042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.449225 0.000006 NO RMS Displacement 0.084804 0.000004 NO Predicted change in Energy=-4.247009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946840 8.004441 6.712141 2 9 0 -2.005499 10.783418 2.786517 3 9 0 2.437312 9.424038 -0.004639 4 8 0 1.107325 8.429265 4.481595 5 7 0 1.078031 11.246691 5.075010 6 7 0 2.105869 11.035895 5.927733 7 7 0 2.601883 12.687603 4.463355 8 7 0 -0.478805 7.381062 6.509294 9 7 0 3.721234 4.045959 11.919775 10 6 0 2.994121 11.924192 5.521634 11 6 0 1.395654 12.221071 4.206540 12 6 0 -0.113273 10.430261 5.131068 13 6 0 -0.039047 9.184745 4.195062 14 6 0 -1.333337 8.327703 4.388673 15 6 0 -1.346931 7.097745 3.468244 16 6 0 -1.461846 7.893223 5.824474 17 6 0 -2.165412 7.317663 8.080252 18 6 0 -0.856692 7.052379 7.797184 19 6 0 2.946460 4.567228 11.234032 20 6 0 0.130294 6.438314 8.700055 21 6 0 -0.061347 6.431457 10.087199 22 6 0 0.856811 5.821530 10.924994 23 6 0 1.992275 5.208648 10.376798 24 6 0 2.200932 5.220249 8.992385 25 6 0 1.274991 5.835148 8.166624 26 6 0 0.083354 9.647778 2.739843 27 6 0 1.215446 9.319248 1.994455 28 6 0 1.336890 9.759717 0.686244 29 6 0 0.365300 10.529565 0.070077 30 6 0 -0.769126 10.867313 0.798631 31 6 0 -0.888683 10.425529 2.105724 32 1 0 3.951588 12.030989 6.013010 33 1 0 0.721419 12.558283 3.436937 34 1 0 0.952611 7.999306 5.341417 35 1 0 -2.186688 8.962084 4.146593 36 1 0 -2.718230 7.120759 8.988043 37 1 0 -0.926922 6.918073 10.521880 38 1 0 0.702018 5.820029 11.997405 39 1 0 3.078925 4.744568 8.571521 40 1 0 1.427352 5.835236 7.093585 41 1 0 1.995430 8.720832 2.444651 42 1 0 0.495758 10.854849 -0.955073 43 1 0 -1.561057 11.466828 0.366523 44 1 0 -0.972812 11.046503 4.869615 45 1 0 -0.222978 10.105375 6.166563 46 1 0 -0.465139 6.480550 3.653766 47 1 0 -2.241959 6.501075 3.651559 48 1 0 -1.346025 7.408589 2.420993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900955 0.000000 3 F 8.724648 5.420059 0.000000 4 O 4.646726 4.254997 4.783800 0.000000 5 N 5.421436 3.867813 5.565299 2.879391 0.000000 6 N 5.944314 5.180186 6.156377 3.143712 1.352044 7 N 7.601142 5.259816 5.535423 4.513034 2.184599 8 N 2.553614 5.269334 7.423531 2.779586 4.407266 9 N 9.340890 12.712404 13.143966 9.020665 10.280460 10 C 7.216423 5.811921 6.091018 4.105629 2.080836 11 C 6.550974 3.956154 5.161635 3.812687 1.343332 12 C 4.051357 3.033505 5.821809 2.432213 1.445305 13 C 4.022942 2.899429 4.881302 1.402505 2.504755 14 C 2.847173 3.008196 5.892448 2.444541 3.847889 15 C 3.728897 3.805607 5.638533 2.970387 5.067139 16 C 1.733646 4.228235 7.178119 2.948102 4.272987 17 C 1.718727 6.329349 9.538729 4.989669 5.915122 18 C 2.540169 6.351944 8.794526 4.092225 5.361496 19 C 8.184920 11.598423 12.253798 7.993319 9.275764 20 C 3.984132 7.642740 9.487285 4.765908 6.095871 21 C 4.710771 8.718901 10.818689 6.064637 7.043202 22 C 6.081200 9.952284 11.616064 6.955605 7.981456 23 C 6.755814 10.230964 11.213466 6.775613 8.087198 24 C 6.280986 9.335722 9.933487 5.642781 7.274939 25 C 4.964394 8.012025 9.000038 4.509656 6.235517 26 C 5.259447 2.378058 3.622618 2.359448 2.999819 27 C 6.427278 3.625691 2.345275 2.643791 3.636447 28 C 7.598866 4.078072 1.341987 4.028336 4.641053 29 C 7.839868 3.614440 2.349683 4.942000 5.106038 30 C 6.921566 2.342509 3.606872 4.798893 4.673686 31 C 5.596137 1.356039 4.064340 3.689700 3.654988 32 H 8.018115 6.888655 6.730626 4.838127 3.122866 33 H 6.702280 3.318023 4.961071 4.276567 2.128551 34 H 4.133355 4.798875 5.728395 0.973701 3.260708 35 H 2.841997 2.280327 6.231172 3.353602 4.091427 36 H 2.452119 7.237539 10.618524 6.054348 6.837158 37 H 4.446839 8.714359 11.331617 6.550336 7.240522 38 H 6.783792 10.807698 12.651055 7.966165 8.803953 39 H 7.098866 9.786999 9.790794 5.847366 7.648972 40 H 4.897398 7.404040 8.017750 3.695118 5.786236 41 H 6.568920 4.514262 2.586268 2.241179 3.760369 42 H 8.874822 4.501209 2.592330 5.984550 6.070790 43 H 7.360393 2.553615 4.505298 5.768957 5.402138 44 H 4.067657 2.339862 6.166011 3.365630 2.070802 45 H 3.482959 3.880958 6.754636 2.723631 2.046146 46 H 4.223119 4.651828 5.520170 2.637315 5.207438 47 H 3.481972 4.375234 6.618692 3.952794 5.964011 48 H 4.618614 3.458032 4.925380 3.362557 5.258411 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.514039 6.468066 0.000000 9 N 9.347361 11.468616 7.618172 0.000000 10 C 1.320220 1.362572 5.803164 10.175041 0.000000 11 C 2.207160 1.318557 5.678200 11.477577 2.091101 12 C 2.434350 3.593537 3.366115 10.077167 3.469909 13 C 3.321079 4.395054 2.966871 10.010894 4.297030 14 C 4.640167 5.873692 2.474548 10.029931 5.739794 15 C 5.786185 6.915915 3.175200 10.316398 6.808504 16 C 4.755590 6.430600 1.302942 8.877975 6.016316 17 C 6.058253 8.040230 2.305770 7.752327 7.374782 18 C 5.304716 7.404857 1.381844 6.855050 6.613732 19 C 8.408748 10.578340 6.478677 1.158550 9.314434 20 C 5.720700 7.944305 2.461546 5.383754 6.956919 21 C 6.572581 8.823818 3.725242 4.832892 7.768552 22 C 7.329555 9.588588 4.869746 3.513852 8.426559 23 C 7.332386 9.553806 5.077717 2.592666 8.347146 24 C 6.574410 8.742668 4.244507 3.501412 7.590660 25 C 5.722828 7.901328 2.865728 4.824048 6.857685 26 C 4.022447 4.307437 4.434274 11.352783 4.625255 27 C 4.382968 4.400396 5.197193 11.515143 4.731850 28 C 5.449143 4.943611 6.546957 12.826703 5.550888 29 C 6.131728 5.381480 7.217278 13.918146 6.210890 30 C 5.882321 5.301637 6.697007 13.797610 6.130724 31 C 4.893633 4.781156 5.369190 12.580375 5.384292 32 H 2.098610 2.157377 6.441777 9.934970 1.081480 33 H 3.230856 2.146252 6.138691 12.386165 3.148524 34 H 3.300703 5.046902 1.948105 8.158984 4.427750 35 H 5.089125 6.075379 3.316452 10.931339 6.124181 36 H 6.925728 8.931190 3.350669 7.714670 8.229211 37 H 6.874624 9.079959 4.063990 5.639903 8.089392 38 H 8.125083 10.369907 5.826709 3.502715 9.189676 39 H 6.893275 8.955244 4.884805 3.480146 7.801026 40 H 5.372751 7.433207 2.522779 5.635202 6.480832 41 H 4.183727 4.492017 4.943495 10.705644 4.552661 42 H 7.070945 6.095417 8.290581 14.917318 7.023748 43 H 6.675260 5.966941 7.456432 14.712223 6.894490 44 H 3.255457 3.954326 4.045745 10.988468 4.114854 45 H 2.519213 4.189112 2.757678 9.239738 3.751500 46 H 5.703698 6.970621 2.994185 9.580180 6.714807 47 H 6.682004 7.899047 3.471274 10.485736 7.766847 48 H 6.113113 6.901102 4.179358 11.278796 6.988670 11 12 13 14 15 11 C 0.000000 12 C 2.517661 0.000000 13 C 3.358240 1.559784 0.000000 14 C 4.758034 2.541743 1.564351 0.000000 15 C 5.857928 3.923335 2.567955 1.536284 0.000000 16 C 5.432614 2.955676 2.519399 1.505594 2.489540 17 C 7.192375 4.753654 4.806467 3.916668 4.689232 18 C 6.684398 4.367028 4.265069 3.670367 4.356847 19 C 10.505806 8.999072 8.932066 8.905997 9.227361 20 C 7.431897 5.360283 5.278875 4.929506 5.476212 21 C 8.380014 6.368388 6.503719 6.138966 6.775488 22 C 9.294198 7.466663 7.576659 7.334927 7.879615 23 C 9.359601 7.695211 7.625580 7.526344 7.902349 24 C 8.518468 6.885459 6.614305 6.583426 6.828503 25 C 7.515108 5.679520 5.359086 5.223900 5.526609 26 C 3.239624 2.523667 1.532007 2.543276 3.013130 27 C 3.653268 3.583041 2.536635 3.634795 3.697689 28 C 4.295835 4.723247 3.812558 4.784219 4.693454 29 C 4.586191 5.084538 4.357470 5.136520 5.124126 30 C 4.258260 4.403540 3.860026 4.433549 4.655141 31 C 3.585470 3.123137 2.574250 3.132163 3.624996 32 H 3.135644 4.456821 5.227925 6.654565 7.673789 33 H 1.077308 2.845219 3.540314 4.798504 5.839224 34 H 4.394034 2.662686 1.924260 2.498225 3.099917 35 H 4.843322 2.724662 2.159697 1.090527 2.154323 36 H 8.111720 5.710942 5.866065 4.952661 5.687633 37 H 8.567361 6.485241 6.778993 6.306224 7.068414 38 H 10.107030 8.310567 8.529188 8.265828 8.864386 39 H 8.819556 7.372513 6.970675 7.057134 7.153257 40 H 7.008205 5.228696 4.665938 4.598951 4.736421 41 H 3.964298 3.819111 2.723646 3.874850 3.854028 42 H 5.414667 6.131256 5.440511 6.187704 6.089094 43 H 4.904768 5.086397 4.709791 5.107215 5.362407 44 H 2.725603 1.089458 2.189312 2.784450 4.206721 45 H 3.307240 1.090797 2.183622 2.748438 4.194047 46 H 6.059842 4.231601 2.790560 2.169292 1.092203 47 H 6.801367 4.707309 3.514300 2.169217 1.091190 48 H 5.819362 4.242014 2.830237 2.171795 1.092409 16 17 18 19 20 16 C 0.000000 17 C 2.432038 0.000000 18 C 2.228187 1.365010 0.000000 19 C 7.730376 6.606244 5.696653 0.000000 20 C 3.594529 2.535287 1.471867 4.225256 0.000000 21 C 4.719002 3.039784 2.502456 3.719876 1.400336 22 C 5.973558 4.411894 3.772834 2.456708 2.420456 23 C 6.313600 5.196964 4.262671 1.434133 2.791150 24 C 5.531400 4.929106 3.759556 2.450965 2.420057 25 C 4.148689 3.747224 2.482380 3.716237 1.399532 26 C 3.870537 6.245507 5.761639 10.303427 6.769563 27 C 4.885743 7.243857 6.565373 10.533180 7.378510 28 C 6.141508 8.538214 7.918772 11.866275 8.758353 29 C 6.588008 8.993538 8.561091 12.916878 9.553538 30 C 5.880831 8.220197 7.971270 12.743400 9.102609 31 C 4.535437 6.854477 6.616033 11.504522 7.773120 32 H 6.816298 7.994161 7.147684 9.163901 7.287009 33 H 5.677127 7.573524 7.198415 11.384307 8.093445 34 H 2.464589 4.205701 3.193907 7.104752 3.793857 35 H 2.117344 4.263596 4.329282 9.792638 5.698407 36 H 3.490468 1.080955 2.210915 6.607095 2.943257 37 H 4.827285 2.766781 2.728908 4.586581 2.160306 38 H 6.861889 5.080271 4.646517 2.681375 3.403184 39 H 6.170810 5.862187 4.627598 2.671696 3.402899 40 H 3.767416 4.009870 2.682041 4.588990 2.151002 41 H 4.905191 7.144332 6.290306 9.767809 6.915106 42 H 7.652823 10.061342 9.637941 13.932494 10.623598 43 H 6.524548 8.779660 8.671690 13.639096 9.878986 44 H 3.330779 5.063076 4.953502 9.891790 6.092990 45 H 2.558405 3.899563 3.518707 8.148352 4.471097 46 H 2.775075 4.815129 4.200978 8.529961 5.081472 47 H 2.695963 4.503998 4.405578 9.389002 5.578426 48 H 3.439763 5.718992 5.410154 10.206293 6.522850 21 22 23 24 25 21 C 0.000000 22 C 1.384531 0.000000 23 C 2.407591 1.401935 0.000000 24 C 2.789900 2.429646 1.400097 0.000000 25 C 2.414537 2.789922 2.406630 1.384683 0.000000 26 C 8.021801 9.068358 9.037308 7.948675 6.738405 27 C 8.686889 9.597770 9.368254 8.169700 7.087890 28 C 10.070269 10.980519 10.726071 9.505015 8.447613 29 C 10.831401 11.842146 11.712716 10.543528 9.403147 30 C 10.317716 11.430085 11.462422 10.384998 9.153602 31 C 8.963316 10.100648 10.194432 9.168793 7.904910 32 H 8.003587 8.500742 8.332220 7.637254 7.084537 33 H 9.076161 10.073390 10.187928 9.321947 8.238746 34 H 5.099873 5.994016 5.850106 4.755106 3.573417 35 H 6.797937 8.066765 8.388532 7.532213 6.158052 36 H 2.956740 4.268571 5.270073 5.273529 4.274733 37 H 1.083957 2.132279 3.385985 3.873684 3.401232 38 H 2.146033 1.083525 2.159842 3.411249 3.873423 39 H 3.873523 3.411228 2.157592 1.083638 2.146505 40 H 3.396090 3.873681 3.389873 2.140578 1.083802 41 H 8.238938 9.034303 8.674930 7.427593 6.448813 42 H 11.908339 12.907388 12.748743 11.558904 10.440784 43 H 11.049689 12.214614 12.328690 11.295034 10.029983 44 H 7.025141 8.204602 8.555780 7.811218 6.563621 45 H 5.375423 6.493069 6.827251 6.142073 4.947625 46 H 6.446279 7.419745 7.270198 6.098946 4.879599 47 H 6.795394 7.935177 8.051581 7.064292 5.761789 48 H 7.834277 8.926885 8.903866 7.781576 6.508281 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.408558 1.385704 0.000000 29 C 2.825720 2.427107 1.384311 0.000000 30 C 2.445873 2.786579 2.382164 1.389887 0.000000 31 C 1.397090 2.379831 2.722390 2.393148 1.384904 32 H 5.599692 5.566758 6.353720 7.101704 7.129448 33 H 3.060083 3.579967 3.972039 3.946932 3.470125 34 H 3.200196 3.607421 4.991728 5.876578 5.641520 35 H 2.757211 4.041507 5.002583 5.058421 4.104660 36 H 7.298952 8.319702 9.608744 10.032858 9.214236 37 H 8.308553 9.114404 10.485204 11.133414 10.495855 38 H 10.036775 10.609767 11.994439 12.827871 12.371414 39 H 8.186781 8.225452 9.505998 10.635061 10.616653 40 H 5.941118 6.179351 7.514237 8.514362 8.353010 41 H 2.145321 1.081274 2.145915 3.401094 3.867755 42 H 3.908900 3.402313 2.144934 1.083402 2.162305 43 H 3.412576 3.869267 3.378542 2.162682 1.083185 44 H 2.758233 4.004801 4.948852 5.009325 4.080014 45 H 3.470684 4.482583 5.708464 6.139475 5.449177 46 H 3.341771 3.692680 4.775608 5.470556 5.242890 47 H 4.017468 4.758334 5.676266 5.987783 5.419638 48 H 2.675586 3.223924 3.966761 4.265669 3.863631 31 32 33 34 35 31 C 0.000000 32 H 6.424376 0.000000 33 H 2.985498 4.165114 0.000000 34 H 4.443718 5.069454 4.946187 0.000000 35 H 2.826948 7.111970 4.679033 3.494244 0.000000 36 H 7.850800 8.800434 8.497801 5.248314 5.206981 37 H 9.117861 8.382820 9.204641 5.615951 6.812436 38 H 11.026618 9.216762 10.894313 7.008154 8.936016 39 H 9.477435 7.771708 9.642403 5.054514 8.068092 40 H 7.163350 6.776929 7.685622 2.824655 5.614556 41 H 3.367339 5.245653 4.163384 3.162170 4.521605 42 H 3.386661 7.866400 4.716182 6.928826 6.066718 43 H 2.135699 7.911406 3.978494 6.564434 4.577563 44 H 2.834040 5.150367 2.684858 3.635280 2.518146 45 H 4.127479 4.599844 3.789394 2.549196 3.040321 46 H 4.258953 7.475351 6.196271 2.676714 3.060167 47 H 4.429707 8.632290 6.746662 3.912237 2.510913 48 H 3.067651 7.895180 5.641438 3.763183 2.469364 36 37 38 39 40 36 H 0.000000 37 H 2.366965 0.000000 38 H 4.737748 2.456892 0.000000 39 H 6.279075 4.957301 4.306156 0.000000 40 H 4.735757 4.297482 4.957196 2.470130 0.000000 41 H 8.221606 8.776771 10.066910 7.383981 5.501088 42 H 11.096788 12.216492 13.898153 11.608802 9.531280 43 H 9.724092 11.145607 13.125748 11.577573 9.268160 44 H 5.951420 6.999582 8.995915 8.356738 6.153385 45 H 4.805721 5.442721 7.295102 6.739780 4.670872 46 H 5.825873 6.897511 8.450731 6.305421 3.978732 47 H 5.393413 7.007462 8.876034 7.456752 5.074913 48 H 6.715053 8.126538 9.920971 8.031574 5.656870 41 42 43 44 45 41 H 0.000000 42 H 4.284993 0.000000 43 H 4.950526 2.520243 0.000000 44 H 4.483264 6.010027 4.560761 0.000000 45 H 4.548727 7.196944 6.106102 1.769195 0.000000 46 H 3.540511 6.426446 6.072065 4.752257 4.417255 47 H 4.933499 6.904455 5.992812 4.873943 4.836581 48 H 3.589967 5.163981 4.553723 4.401075 4.750072 46 47 48 46 H 0.000000 47 H 1.776940 0.000000 48 H 1.776780 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313594 0.0717029 0.0654853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.4038077687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3120.3615294311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.051486 0.028534 -0.036188 Rot= 0.999998 -0.001086 -0.000331 0.001467 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1105 312. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2951 911. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99508371 A.U. after 11 cycles NFock= 11 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 0.000096763 0.000401277 0.000210602 2 9 0.000781320 -0.000408965 -0.000017082 3 9 0.001443572 -0.000263208 -0.000936717 4 8 0.000037585 0.000667887 0.001274446 5 7 -0.001650411 -0.003971040 -0.000154577 6 7 0.000191269 0.001333915 -0.001182802 7 7 0.004723884 -0.000121942 0.000869765 8 7 -0.000427458 -0.000019225 0.000597128 9 7 0.001920120 -0.001325541 0.002013851 10 6 -0.000998753 0.001316033 -0.001092499 11 6 0.000312832 -0.000428355 0.003442442 12 6 -0.000596839 -0.002782410 -0.000951173 13 6 -0.000744116 0.003428636 -0.001676212 14 6 0.001048854 0.000043467 -0.000242161 15 6 0.001108284 0.001656992 0.000563103 16 6 0.000089415 -0.000974244 0.000529146 17 6 -0.001842444 -0.000371545 0.000482894 18 6 0.000093976 0.001013417 -0.002661769 19 6 -0.001275051 0.001029759 -0.001286201 20 6 0.000727326 -0.000656781 0.001100552 21 6 -0.000357177 0.000397843 -0.000621098 22 6 0.002142971 -0.001444741 -0.000852549 23 6 -0.001511555 0.001031313 -0.000388924 24 6 0.000071571 -0.000041881 0.001928309 25 6 -0.000650112 -0.000218523 -0.001157657 26 6 -0.000457430 0.000091812 0.000764489 27 6 -0.000714857 0.000080527 0.000520658 28 6 -0.001522980 -0.000012579 0.001890227 29 6 0.000190690 0.000446553 -0.001406600 30 6 0.000142311 -0.000546114 0.001216322 31 6 0.000292262 -0.000555893 0.001083849 32 1 -0.000330505 0.000297393 -0.000731385 33 1 -0.001132790 0.000825329 -0.001876348 34 1 -0.000129388 -0.000365654 -0.000164793 35 1 -0.001222450 0.000273419 -0.000386416 36 1 0.000934595 0.000137449 -0.000342022 37 1 -0.000368115 0.000247665 0.000054853 38 1 0.000124742 -0.000036576 0.000242802 39 1 0.000259348 0.000006115 0.000008636 40 1 -0.000113888 0.000338113 0.000109192 41 1 0.000259706 -0.000156172 0.000021047 42 1 -0.000183058 0.000104015 0.000088391 43 1 -0.000022649 0.000109672 -0.000081404 44 1 -0.000686541 0.000379009 -0.000329041 45 1 0.000510716 0.000164284 -0.000186236 46 1 -0.000160331 -0.000057305 -0.000201453 47 1 -0.000477802 -0.000641551 -0.000089823 48 1 0.000072586 -0.000421653 0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723884 RMS 0.001080477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003711977 RMS 0.000767557 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 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 24 55 56 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00008 0.00012 0.00249 0.00361 Eigenvalues --- 0.00689 0.00744 0.00791 0.01074 0.01498 Eigenvalues --- 0.01603 0.01758 0.01860 0.01936 0.02073 Eigenvalues --- 0.02106 0.02142 0.02150 0.02175 0.02208 Eigenvalues --- 0.02216 0.02227 0.02235 0.02244 0.02249 Eigenvalues --- 0.02272 0.02320 0.02345 0.02409 0.02459 Eigenvalues --- 0.02483 0.02620 0.03167 0.03576 0.04350 Eigenvalues --- 0.04524 0.04761 0.05039 0.05246 0.05455 Eigenvalues --- 0.05591 0.05879 0.06040 0.06779 0.07301 Eigenvalues --- 0.07408 0.07825 0.08466 0.09293 0.11115 Eigenvalues --- 0.12265 0.12674 0.14655 0.14911 0.15307 Eigenvalues --- 0.15543 0.15803 0.15865 0.15981 0.15999 Eigenvalues --- 0.16000 0.16023 0.16081 0.16257 0.17026 Eigenvalues --- 0.19007 0.19471 0.20130 0.20220 0.21612 Eigenvalues --- 0.21862 0.22509 0.22738 0.23190 0.23431 Eigenvalues --- 0.23740 0.24294 0.24617 0.24732 0.24904 Eigenvalues --- 0.25080 0.25789 0.25940 0.26113 0.26872 Eigenvalues --- 0.28810 0.29623 0.29775 0.30689 0.32058 Eigenvalues --- 0.32711 0.33142 0.34093 0.34379 0.34536 Eigenvalues --- 0.34698 0.34801 0.35264 0.35401 0.35428 Eigenvalues --- 0.35503 0.35560 0.35589 0.35624 0.35790 Eigenvalues --- 0.35823 0.35945 0.36481 0.36744 0.37252 Eigenvalues --- 0.38017 0.39654 0.41006 0.41438 0.42203 Eigenvalues --- 0.42978 0.43952 0.44657 0.44997 0.45742 Eigenvalues --- 0.46005 0.46608 0.47388 0.47582 0.47940 Eigenvalues --- 0.48694 0.49013 0.49315 0.51230 0.52422 Eigenvalues --- 0.53577 0.55882 0.56633 0.58585 0.62123 Eigenvalues --- 0.64662 0.67766 1.20850 Eigenvalue 1 is 1.64D-07 Eigenvector: D74 D73 D76 D75 D63 1 -0.31756 -0.30081 -0.29683 -0.28008 0.27154 D65 D67 D64 D66 D68 1 0.26545 0.26205 0.18456 0.17847 0.17506 Eigenvalue 2 is 7.64D-05 Eigenvector: D18 D7 D5 D6 D15 1 0.29789 -0.29556 -0.27778 -0.26715 0.26387 D19 D17 D16 D14 D64 1 0.25948 0.25344 0.22546 0.21942 0.18920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 RFO step: Lambda=-2.72542984D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00012 0.99988 Iteration 1 RMS(Cart)= 0.08295775 RMS(Int)= 0.00100586 Iteration 2 RMS(Cart)= 0.00285289 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27612 0.00018 -0.00001 0.00002 0.00001 3.27612 R2 3.24792 -0.00013 -0.00098 -0.00001 -0.00099 3.24693 R3 2.56254 -0.00076 -0.00208 0.00001 -0.00206 2.56048 R4 2.53599 0.00173 0.00450 0.00001 0.00451 2.54050 R5 2.65035 -0.00001 0.00280 0.00003 0.00283 2.65318 R6 1.84003 0.00004 0.00044 0.00006 0.00050 1.84053 R7 2.55499 -0.00029 0.00043 0.00002 0.00045 2.55544 R8 2.53853 0.00131 0.00219 0.00003 0.00221 2.54074 R9 2.73123 0.00052 0.00363 0.00001 0.00364 2.73487 R10 2.49485 0.00058 -0.00043 0.00000 -0.00043 2.49442 R11 2.57489 -0.00283 -0.00590 -0.00001 -0.00591 2.56898 R12 2.49171 0.00274 0.00482 -0.00001 0.00480 2.49652 R13 2.46220 -0.00047 -0.00036 0.00001 -0.00036 2.46185 R14 2.61131 -0.00135 -0.00421 -0.00001 -0.00422 2.60709 R15 2.18934 0.00307 0.00229 0.00000 0.00229 2.19164 R16 2.04370 -0.00060 -0.00133 -0.00001 -0.00134 2.04236 R17 2.03582 0.00231 0.00602 0.00000 0.00602 2.04183 R18 2.94756 -0.00371 -0.01173 -0.00004 -0.01177 2.93580 R19 2.05878 0.00084 0.00186 0.00000 0.00186 2.06064 R20 2.06131 -0.00028 -0.00083 0.00000 -0.00083 2.06047 R21 2.95620 -0.00049 -0.00082 -0.00001 -0.00083 2.95537 R22 2.89507 -0.00330 -0.01093 0.00002 -0.01091 2.88416 R23 2.90316 -0.00060 -0.00147 0.00000 -0.00148 2.90168 R24 2.84516 0.00012 0.00158 0.00002 0.00160 2.84676 R25 2.06080 0.00120 0.00315 -0.00002 0.00313 2.06393 R26 2.06396 -0.00013 -0.00041 0.00000 -0.00040 2.06356 R27 2.06205 0.00073 0.00228 -0.00001 0.00227 2.06432 R28 2.06435 -0.00012 -0.00024 -0.00001 -0.00025 2.06410 R29 2.57949 0.00069 0.00183 0.00000 0.00183 2.58132 R30 2.04271 -0.00079 -0.00226 0.00000 -0.00226 2.04045 R31 2.78143 0.00164 0.00539 -0.00002 0.00537 2.78679 R32 2.71012 0.00100 0.00273 0.00001 0.00273 2.71285 R33 2.64625 -0.00019 -0.00036 -0.00002 -0.00037 2.64588 R34 2.64473 0.00006 0.00039 0.00000 0.00038 2.64512 R35 2.61638 0.00104 0.00202 0.00002 0.00204 2.61842 R36 2.04838 0.00043 0.00092 0.00000 0.00092 2.04930 R37 2.64927 -0.00194 -0.00443 -0.00001 -0.00443 2.64484 R38 2.04757 0.00022 0.00067 0.00000 0.00066 2.04823 R39 2.64580 -0.00073 -0.00201 0.00002 -0.00199 2.64381 R40 2.61667 0.00145 0.00277 0.00000 0.00277 2.61944 R41 2.04778 0.00020 0.00065 0.00000 0.00065 2.04843 R42 2.04809 -0.00012 -0.00044 0.00000 -0.00044 2.04765 R43 2.63559 -0.00089 -0.00187 -0.00001 -0.00188 2.63371 R44 2.64012 -0.00233 -0.00424 0.00000 -0.00423 2.63588 R45 2.61860 -0.00015 -0.00065 0.00000 -0.00065 2.61795 R46 2.04331 0.00028 0.00068 0.00001 0.00069 2.04400 R47 2.61597 0.00061 0.00131 -0.00002 0.00129 2.61726 R48 2.62651 0.00031 0.00096 -0.00001 0.00095 2.62746 R49 2.04733 -0.00007 -0.00045 0.00000 -0.00046 2.04688 R50 2.61709 -0.00063 -0.00121 0.00000 -0.00120 2.61589 R51 2.04692 0.00011 0.00042 0.00000 0.00041 2.04734 A1 1.56329 -0.00038 -0.00014 -0.00001 -0.00014 1.56315 A2 1.86334 0.00009 -0.00167 -0.00003 -0.00171 1.86163 A3 1.91887 -0.00249 -0.00607 -0.00001 -0.00608 1.91279 A4 2.11073 0.00122 0.00122 0.00001 0.00123 2.11196 A5 2.25197 0.00127 0.00455 0.00000 0.00455 2.25652 A6 1.78500 0.00157 0.00307 -0.00003 0.00304 1.78804 A7 1.78890 -0.00112 -0.00328 -0.00003 -0.00331 1.78559 A8 1.95739 -0.00005 0.00054 -0.00001 0.00053 1.95791 A9 2.00667 0.00078 0.00261 0.00005 0.00266 2.00933 A10 2.12039 0.00023 0.00226 -0.00004 0.00222 2.12261 A11 2.15606 -0.00100 -0.00483 0.00000 -0.00483 2.15123 A12 1.92519 0.00128 0.00379 0.00002 0.00382 1.92901 A13 2.14232 -0.00028 0.00201 0.00001 0.00202 2.14434 A14 2.21545 -0.00099 -0.00560 -0.00004 -0.00564 2.20982 A15 1.96988 -0.00350 -0.01532 0.00004 -0.01528 1.95460 A16 1.89808 0.00127 0.00345 -0.00001 0.00344 1.90153 A17 1.86290 0.00076 -0.00343 -0.00001 -0.00344 1.85946 A18 1.92326 0.00092 0.00766 0.00002 0.00768 1.93094 A19 1.91412 0.00095 0.00374 -0.00001 0.00374 1.91785 A20 1.89330 -0.00031 0.00409 -0.00004 0.00404 1.89734 A21 1.92456 -0.00102 -0.01057 -0.00006 -0.01063 1.91393 A22 1.93464 -0.00069 -0.00524 0.00003 -0.00520 1.92944 A23 1.86666 0.00098 0.00258 0.00001 0.00259 1.86925 A24 1.90057 0.00196 0.01471 0.00001 0.01472 1.91530 A25 1.90971 -0.00090 -0.00179 0.00006 -0.00173 1.90799 A26 1.92756 -0.00039 -0.00015 -0.00007 -0.00022 1.92735 A27 1.95173 -0.00098 -0.00793 0.00002 -0.00792 1.94382 A28 1.92490 0.00004 0.00182 0.00001 0.00183 1.92672 A29 1.87680 0.00071 0.00810 -0.00002 0.00808 1.88488 A30 1.91725 0.00027 -0.00231 -0.00004 -0.00235 1.91490 A31 1.90266 0.00003 -0.00018 0.00001 -0.00018 1.90249 A32 1.88891 -0.00004 0.00092 0.00002 0.00095 1.88986 A33 1.92144 0.00014 0.00097 0.00001 0.00098 1.92242 A34 1.92238 0.00037 0.00339 0.00000 0.00339 1.92577 A35 1.92468 0.00047 0.00397 -0.00005 0.00392 1.92860 A36 1.90147 -0.00029 -0.00260 0.00003 -0.00257 1.89890 A37 1.89966 -0.00035 -0.00329 0.00000 -0.00329 1.89637 A38 1.89370 -0.00036 -0.00268 0.00002 -0.00266 1.89105 A39 1.98490 0.00037 -0.00022 0.00000 -0.00022 1.98468 A40 2.14467 0.00051 0.00099 0.00005 0.00104 2.14570 A41 2.15348 -0.00087 -0.00071 -0.00005 -0.00076 2.15272 A42 1.92676 -0.00015 -0.00078 0.00000 -0.00078 1.92598 A43 2.10454 0.00067 0.00554 0.00002 0.00557 2.11010 A44 2.25116 -0.00051 -0.00426 -0.00003 -0.00428 2.24688 A45 1.99241 0.00021 0.00052 0.00002 0.00054 1.99295 A46 2.08010 0.00036 0.00163 0.00003 0.00165 2.08175 A47 2.21029 -0.00056 -0.00182 -0.00004 -0.00186 2.20843 A48 2.11521 -0.00032 -0.00172 0.00000 -0.00173 2.11348 A49 2.08802 0.00068 0.00241 0.00000 0.00241 2.09043 A50 2.07989 -0.00035 -0.00061 0.00000 -0.00061 2.07928 A51 2.10693 -0.00003 -0.00054 0.00001 -0.00053 2.10639 A52 2.09939 -0.00012 0.00068 0.00000 0.00068 2.10007 A53 2.07677 0.00014 -0.00019 -0.00001 -0.00019 2.07658 A54 2.08642 0.00052 0.00171 -0.00001 0.00170 2.08812 A55 2.09992 -0.00010 -0.00037 0.00001 -0.00037 2.09955 A56 2.09684 -0.00042 -0.00137 0.00000 -0.00137 2.09547 A57 2.09517 -0.00041 -0.00329 0.00000 -0.00329 2.09187 A58 2.08931 0.00054 0.00393 0.00000 0.00393 2.09324 A59 2.09871 -0.00013 -0.00064 0.00000 -0.00064 2.09806 A60 2.08713 0.00035 0.00110 0.00000 0.00110 2.08824 A61 2.09571 -0.00026 -0.00045 -0.00002 -0.00047 2.09524 A62 2.10032 -0.00009 -0.00063 0.00001 -0.00062 2.09970 A63 2.10717 -0.00036 -0.00094 0.00000 -0.00094 2.10623 A64 2.08554 -0.00008 -0.00049 0.00000 -0.00049 2.08505 A65 2.09031 0.00044 0.00157 0.00001 0.00158 2.09189 A66 2.09592 0.00079 0.00308 0.00001 0.00309 2.09901 A67 2.14576 -0.00166 -0.00591 0.00000 -0.00591 2.13985 A68 2.04127 0.00087 0.00263 -0.00001 0.00262 2.04389 A69 2.09534 -0.00044 -0.00226 0.00000 -0.00226 2.09308 A70 2.08677 0.00033 0.00185 -0.00002 0.00183 2.08860 A71 2.10107 0.00011 0.00040 0.00002 0.00042 2.10149 A72 2.06961 0.00011 -0.00033 -0.00001 -0.00034 2.06927 A73 2.07770 -0.00018 -0.00175 0.00000 -0.00175 2.07596 A74 2.13587 0.00007 0.00208 0.00001 0.00209 2.13796 A75 2.06540 -0.00076 -0.00313 0.00000 -0.00313 2.06227 A76 2.09859 0.00060 0.00343 -0.00001 0.00341 2.10201 A77 2.11919 0.00016 -0.00030 0.00001 -0.00029 2.11891 A78 2.08022 0.00019 0.00130 -0.00001 0.00129 2.08151 A79 2.12013 -0.00016 -0.00161 0.00003 -0.00158 2.11856 A80 2.08283 -0.00003 0.00031 -0.00002 0.00029 2.08312 A81 2.08526 -0.00061 -0.00132 -0.00001 -0.00132 2.08394 A82 2.04963 0.00053 0.00191 0.00000 0.00191 2.05154 A83 2.14827 0.00008 -0.00062 0.00001 -0.00061 2.14766 A84 3.14879 -0.00053 -0.00759 0.00005 -0.00754 3.14125 A85 3.14289 0.00000 -0.00065 0.00003 -0.00062 3.14228 D1 0.00225 -0.00017 -0.00213 0.00004 -0.00209 0.00017 D2 3.12631 0.00006 0.00155 -0.00002 0.00152 3.12784 D3 0.00260 0.00028 0.00553 -0.00008 0.00545 0.00805 D4 -3.10161 -0.00022 -0.01110 0.00001 -0.01109 -3.11270 D5 1.24819 0.00104 0.00806 0.00033 0.00840 1.25659 D6 -0.85782 -0.00029 0.00002 0.00033 0.00035 -0.85747 D7 -2.96003 -0.00002 0.00163 0.00038 0.00201 -2.95802 D8 0.01099 -0.00031 -0.00567 0.00004 -0.00563 0.00536 D9 3.09667 -0.00029 -0.01054 0.00008 -0.01046 3.08621 D10 -0.01696 0.00066 0.01049 -0.00003 0.01046 -0.00650 D11 -3.13718 -0.00010 -0.00396 0.00002 -0.00394 -3.14112 D12 -3.09681 0.00066 0.01606 -0.00007 0.01599 -3.08081 D13 0.06616 -0.00010 0.00162 -0.00002 0.00159 0.06775 D14 -1.59362 0.00018 0.00636 -0.00018 0.00618 -1.58744 D15 2.54973 0.00045 0.00444 -0.00023 0.00420 2.55393 D16 0.51037 -0.00023 -0.00028 -0.00017 -0.00045 0.50992 D17 1.48029 0.00007 0.00003 -0.00014 -0.00010 1.48019 D18 -0.65954 0.00034 -0.00189 -0.00019 -0.00208 -0.66162 D19 -2.69890 -0.00034 -0.00661 -0.00013 -0.00673 -2.70563 D20 -0.00184 -0.00014 -0.00081 -0.00005 -0.00085 -0.00270 D21 3.12740 0.00029 0.00461 0.00002 0.00463 3.13204 D22 -0.00786 0.00052 0.00682 0.00003 0.00685 -0.00101 D23 -3.13683 0.00007 0.00124 -0.00004 0.00121 -3.13562 D24 0.01451 -0.00067 -0.01006 0.00000 -0.01006 0.00445 D25 3.13362 0.00014 0.00518 -0.00005 0.00513 3.13875 D26 -0.00644 0.00000 -0.00192 0.00001 -0.00191 -0.00835 D27 -3.13040 -0.00024 -0.00563 0.00007 -0.00556 -3.13596 D28 0.00862 0.00023 0.00642 -0.00008 0.00635 0.01497 D29 3.12245 0.00049 0.02415 -0.00003 0.02412 -3.13661 D30 0.95943 -0.00005 -0.01155 0.00014 -0.01141 0.94801 D31 3.08573 -0.00029 -0.01530 0.00015 -0.01515 3.07058 D32 -1.08908 -0.00011 -0.00746 0.00012 -0.00735 -1.09642 D33 3.08512 -0.00018 -0.01226 0.00017 -0.01209 3.07304 D34 -1.07176 -0.00042 -0.01601 0.00019 -0.01582 -1.08758 D35 1.03662 -0.00024 -0.00817 0.00015 -0.00802 1.02860 D36 -1.11504 0.00060 -0.00003 0.00013 0.00010 -1.11495 D37 1.01126 0.00036 -0.00379 0.00014 -0.00364 1.00762 D38 3.11964 0.00054 0.00405 0.00011 0.00416 3.12381 D39 -1.04699 -0.00022 0.00677 -0.00005 0.00672 -1.04026 D40 1.09191 -0.00053 -0.00037 -0.00008 -0.00045 1.09146 D41 -3.13515 -0.00014 0.00654 -0.00006 0.00648 -3.12866 D42 3.11603 0.00020 0.01366 -0.00001 0.01365 3.12968 D43 -1.02826 -0.00011 0.00651 -0.00004 0.00647 -1.02178 D44 1.02787 0.00028 0.01343 -0.00002 0.01341 1.04128 D45 1.01864 0.00031 0.00659 -0.00005 0.00653 1.02518 D46 -3.12564 0.00000 -0.00056 -0.00008 -0.00064 -3.12628 D47 -1.06952 0.00040 0.00636 -0.00006 0.00630 -1.06322 D48 -0.02832 0.00019 -0.00143 -0.00008 -0.00151 -0.02983 D49 3.13737 0.00030 0.00693 -0.00006 0.00687 -3.13894 D50 2.05624 -0.00096 -0.01354 -0.00011 -0.01364 2.04260 D51 -1.06125 -0.00085 -0.00517 -0.00009 -0.00526 -1.06651 D52 -2.13505 0.00065 0.00342 -0.00009 0.00333 -2.13172 D53 1.03064 0.00076 0.01179 -0.00007 0.01172 1.04236 D54 1.00813 -0.00025 -0.00200 -0.00007 -0.00207 1.00606 D55 3.10531 -0.00029 -0.00245 -0.00002 -0.00247 3.10284 D56 -1.08827 -0.00020 -0.00108 -0.00003 -0.00111 -1.08938 D57 -1.13513 0.00019 0.00270 -0.00006 0.00264 -1.13248 D58 0.96206 0.00015 0.00226 -0.00002 0.00224 0.96430 D59 3.05166 0.00024 0.00363 -0.00003 0.00360 3.05527 D60 3.08101 0.00005 0.00305 -0.00007 0.00298 3.08399 D61 -1.10499 0.00001 0.00260 -0.00003 0.00257 -1.10242 D62 0.98462 0.00011 0.00397 -0.00004 0.00394 0.98855 D63 2.34138 0.00067 0.02779 -0.00002 0.02778 2.36916 D64 -0.81943 0.00093 0.03183 -0.00008 0.03174 -0.78769 D65 -1.78279 -0.00036 0.01743 -0.00002 0.01742 -1.76537 D66 1.33958 -0.00010 0.02147 -0.00008 0.02138 1.36097 D67 0.29273 -0.00019 0.01643 -0.00002 0.01641 0.30914 D68 -2.86808 0.00007 0.02046 -0.00008 0.02038 -2.84770 D69 -0.00677 -0.00035 -0.00788 0.00010 -0.00778 -0.01454 D70 -3.11815 -0.00065 -0.02719 0.00005 -0.02714 3.13789 D71 3.09343 0.00023 0.01070 0.00000 0.01070 3.10412 D72 -0.01796 -0.00007 -0.00861 -0.00005 -0.00866 -0.02663 D73 2.82308 -0.00018 0.00910 -0.00018 0.00892 2.83200 D74 -0.33184 0.00010 0.02444 -0.00018 0.02426 -0.30758 D75 -0.35008 0.00014 0.02927 -0.00013 0.02915 -0.32094 D76 2.77818 0.00041 0.04461 -0.00013 0.04449 2.82267 D77 3.11304 0.00033 0.01907 0.00000 0.01906 3.13210 D78 -0.04399 0.00023 0.01566 -0.00003 0.01563 -0.02837 D79 -0.01529 0.00005 0.00380 0.00000 0.00380 -0.01149 D80 3.11086 -0.00005 0.00039 -0.00003 0.00036 3.11122 D81 -3.11210 -0.00045 -0.02364 0.00001 -0.02363 -3.13573 D82 0.01040 -0.00008 -0.01076 -0.00002 -0.01079 -0.00039 D83 0.01644 -0.00019 -0.00861 0.00001 -0.00860 0.00784 D84 3.13893 0.00019 0.00427 -0.00002 0.00424 -3.14001 D85 0.00376 0.00011 0.00352 0.00000 0.00351 0.00727 D86 -3.14151 -0.00008 -0.00254 -0.00005 -0.00259 3.13908 D87 -3.12260 0.00021 0.00688 0.00002 0.00690 -3.11570 D88 0.01532 0.00002 0.00081 -0.00002 0.00079 0.01611 D89 -3.13552 -0.00022 -0.00930 -0.00001 -0.00932 3.13835 D90 0.00688 -0.00014 -0.00619 0.00000 -0.00618 0.00069 D91 0.00975 -0.00003 -0.00326 0.00003 -0.00323 0.00652 D92 -3.13104 0.00005 -0.00014 0.00004 -0.00010 -3.13114 D93 3.13663 0.00008 0.00459 0.00002 0.00461 3.14124 D94 0.00215 -0.00001 0.00045 0.00001 0.00046 0.00262 D95 -0.00576 0.00001 0.00146 0.00001 0.00147 -0.00429 D96 -3.14024 -0.00009 -0.00267 -0.00001 -0.00268 3.14027 D97 -0.00601 0.00015 0.00599 -0.00001 0.00597 -0.00004 D98 -3.12846 -0.00021 -0.00692 0.00002 -0.00689 -3.13535 D99 3.12845 0.00025 0.01013 0.00000 0.01013 3.13858 D100 0.00600 -0.00011 -0.00277 0.00004 -0.00274 0.00327 D101 -3.12036 0.00019 0.01108 0.00004 0.01113 -3.10924 D102 0.02017 0.00009 0.00653 0.00002 0.00655 0.02672 D103 -0.00146 0.00005 0.00305 0.00002 0.00307 0.00161 D104 3.13907 -0.00005 -0.00150 0.00000 -0.00150 3.13757 D105 -0.01455 -0.00008 -0.00816 0.00002 -0.00814 -0.02269 D106 3.11919 -0.00015 -0.01102 -0.00004 -0.01106 3.10813 D107 -3.13275 0.00003 -0.00005 0.00004 -0.00001 -3.13276 D108 0.00100 -0.00004 -0.00291 -0.00002 -0.00293 -0.00194 D109 -3.13926 -0.00013 -0.00449 -0.00006 -0.00454 3.13938 D110 0.00105 -0.00003 -0.00128 -0.00002 -0.00130 -0.00025 D111 0.00340 -0.00003 0.00010 -0.00003 0.00007 0.00347 D112 -3.13947 0.00007 0.00331 0.00000 0.00331 -3.13616 D113 3.14023 0.00009 0.00238 0.00005 0.00243 -3.14052 D114 -0.00076 0.00005 0.00107 0.00000 0.00107 0.00031 D115 -0.00008 -0.00001 -0.00084 0.00002 -0.00083 -0.00090 D116 -3.14107 -0.00005 -0.00216 -0.00003 -0.00219 3.13992 D117 -0.00042 0.00002 0.00104 -0.00001 0.00103 0.00061 D118 -3.14087 -0.00004 -0.00113 -0.00006 -0.00119 3.14112 D119 3.14057 0.00006 0.00237 0.00004 0.00241 -3.14021 D120 0.00012 0.00000 0.00020 -0.00001 0.00018 0.00030 D121 3.13384 -0.00007 -0.00196 -0.00004 -0.00200 3.13184 D122 -0.00005 0.00001 0.00087 0.00001 0.00088 0.00083 D123 -0.00888 -0.00001 0.00017 0.00001 0.00018 -0.00869 D124 3.14042 0.00006 0.00300 0.00006 0.00306 -3.13970 Item Value Threshold Converged? Maximum Force 0.003712 0.000002 NO RMS Force 0.000768 0.000001 NO Maximum Displacement 0.448041 0.000006 NO RMS Displacement 0.084529 0.000004 NO Predicted change in Energy=-3.413595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992588 7.927054 6.675546 2 9 0 -2.010999 10.810968 2.836022 3 9 0 2.407572 9.475256 -0.003852 4 8 0 1.073097 8.394139 4.466617 5 7 0 1.118334 11.166658 5.086237 6 7 0 2.147549 10.903596 5.923005 7 7 0 2.707515 12.541597 4.467755 8 7 0 -0.510680 7.358404 6.485627 9 7 0 3.788542 4.283052 11.980794 10 6 0 3.071478 11.752642 5.513303 11 6 0 1.472634 12.138431 4.227276 12 6 0 -0.105045 10.395612 5.143770 13 6 0 -0.064903 9.168964 4.191265 14 6 0 -1.364830 8.318182 4.370658 15 6 0 -1.371950 7.102619 3.432509 16 6 0 -1.498413 7.858535 5.799028 17 6 0 -2.208831 7.236191 8.039602 18 6 0 -0.890390 7.007943 7.764815 19 6 0 2.997478 4.745793 11.270061 20 6 0 0.110227 6.430542 8.681405 21 6 0 -0.107956 6.400634 10.064116 22 6 0 0.833006 5.845954 10.916662 23 6 0 2.017645 5.317980 10.390617 24 6 0 2.251494 5.350509 9.011636 25 6 0 1.301163 5.904015 8.167890 26 6 0 0.060055 9.653246 2.749305 27 6 0 1.185481 9.328220 1.994211 28 6 0 1.309497 9.803527 0.698864 29 6 0 0.347769 10.603602 0.104588 30 6 0 -0.780671 10.934157 0.846573 31 6 0 -0.902970 10.458035 2.140615 32 1 0 4.040131 11.809097 5.989318 33 1 0 0.808618 12.516375 3.463272 34 1 0 0.910310 7.951877 5.318973 35 1 0 -2.220137 8.954914 4.134254 36 1 0 -2.757157 7.022502 8.944895 37 1 0 -1.011039 6.828484 10.485309 38 1 0 0.658614 5.828254 11.986271 39 1 0 3.170456 4.941946 8.607153 40 1 0 1.476209 5.925733 7.098776 41 1 0 1.960038 8.709473 2.426821 42 1 0 0.479664 10.958103 -0.910384 43 1 0 -1.565037 11.556965 0.433481 44 1 0 -0.945252 11.045737 4.897891 45 1 0 -0.212460 10.060449 6.175759 46 1 0 -0.491420 6.482664 3.613520 47 1 0 -2.267393 6.499552 3.599263 48 1 0 -1.363820 7.424821 2.388868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901267 0.000000 3 F 8.727715 5.419666 0.000000 4 O 4.650520 4.244002 4.789022 0.000000 5 N 5.469974 3.870750 5.516519 2.841274 0.000000 6 N 5.987247 5.179920 6.102082 3.094009 1.352282 7 N 7.658951 5.284128 5.430257 4.457885 2.190542 8 N 2.553292 5.243165 7.423651 2.767219 4.372045 9 N 9.349232 12.644177 13.133842 8.985407 10.101928 10 C 7.263527 5.821181 6.005519 4.045816 2.083395 11 C 6.608172 3.979126 5.086163 3.773148 1.344503 12 C 4.096098 3.021735 5.801578 2.419184 1.447231 13 C 4.035509 2.884467 4.879134 1.404000 2.488334 14 C 2.848699 2.997770 5.891195 2.440997 3.846033 15 C 3.717990 3.809991 5.632297 2.952229 5.045071 16 C 1.733649 4.214144 7.179409 2.945310 4.277746 17 C 1.718201 6.316282 9.540532 4.987797 5.936410 18 C 2.539785 6.325486 8.792973 4.081045 5.338976 19 C 8.192123 11.532745 12.239972 7.956163 9.110344 20 C 3.986287 7.606329 9.485872 4.748397 6.030946 21 C 4.704622 8.678592 10.823362 6.058131 6.999861 22 C 6.078916 9.901337 11.615022 6.939307 7.898428 23 C 6.761025 10.172257 11.201785 6.741566 7.946839 24 C 6.292559 9.280284 9.915490 5.595490 7.107771 25 C 4.975548 7.967272 8.986394 4.466784 6.101264 26 C 5.264383 2.374258 3.622485 2.358127 2.978527 27 C 6.429185 3.622799 2.346781 2.645360 3.597915 28 C 7.599330 4.075300 1.344374 4.029668 4.598230 29 C 7.842154 3.614902 2.351109 4.943190 5.072241 30 C 6.921861 2.342389 3.607840 4.795088 4.651347 31 C 5.598032 1.354946 4.065007 3.684398 3.642047 32 H 8.062276 6.896065 6.635522 4.773243 3.124929 33 H 6.769766 3.354414 4.881189 4.250822 2.133466 34 H 4.132012 4.782624 5.735412 0.973964 3.229901 35 H 2.848042 2.274661 6.229797 3.357131 4.116245 36 H 2.454299 7.226863 10.619345 6.050389 6.861683 37 H 4.432571 8.681687 11.345254 6.558929 7.245961 38 H 6.777908 10.755526 12.653953 7.956178 8.736153 39 H 7.115131 9.726193 9.761265 5.784512 7.440100 40 H 4.914729 7.361876 7.994616 3.630949 5.625450 41 H 6.572089 4.511414 2.587447 2.246523 3.717354 42 H 8.876380 4.501179 2.595663 5.986503 6.034141 43 H 7.360538 2.554915 4.506262 5.764495 5.385254 44 H 4.132533 2.332860 6.142876 3.360165 2.075689 45 H 3.539813 3.866764 6.737552 2.711165 2.044937 46 H 4.209288 4.652724 5.517712 2.613278 5.167205 47 H 3.468023 4.385953 6.610034 3.937084 5.954504 48 H 4.613104 3.476317 4.914549 3.345920 5.238151 6 7 8 9 10 6 N 0.000000 7 N 2.261495 0.000000 8 N 4.466667 6.426047 0.000000 9 N 9.122569 11.216859 7.624825 0.000000 10 C 1.319992 1.359444 5.752096 9.906432 0.000000 11 C 2.203594 1.321100 5.646446 11.277742 2.087822 12 C 2.437096 3.601770 3.345109 9.963348 3.473958 13 C 3.301941 4.374632 2.956509 9.969852 4.273179 14 C 4.629358 5.867764 2.474640 10.037614 5.725555 15 C 5.747771 6.877227 3.182568 10.375635 6.759916 16 C 4.751927 6.433754 1.302753 8.885393 6.010791 17 C 6.075187 8.066963 2.305101 7.760316 7.393388 18 C 5.272329 7.378134 1.379610 6.862355 6.578592 19 C 8.199508 10.350363 6.482570 1.159764 9.068720 20 C 5.636281 7.864207 2.463310 5.387734 6.865175 21 C 6.520182 8.772546 3.726271 4.831201 7.711206 22 C 7.228028 9.483345 4.871044 3.508594 8.312402 23 C 7.153709 9.366796 5.079833 2.595344 8.142705 24 C 6.355095 8.518601 4.247584 3.509683 7.341528 25 C 5.545421 7.728281 2.868455 4.832475 6.662379 26 C 3.999172 4.278398 4.421780 11.311984 4.595195 27 C 4.340831 4.331375 5.189408 11.487449 4.671062 28 C 5.404085 4.863747 6.540513 12.802471 5.484747 29 C 6.097801 5.325548 7.210125 13.886416 6.163852 30 C 5.860509 5.278662 6.682652 13.750847 6.106336 31 C 4.879617 4.774140 5.351704 12.528760 5.370965 32 H 2.099094 2.151180 6.384738 9.623016 1.080772 33 H 3.231730 2.148356 6.122079 12.215389 3.147451 34 H 3.257033 5.002005 1.931969 8.131688 4.376555 35 H 5.106239 6.103874 3.316632 10.931547 6.142495 36 H 6.946283 8.964811 3.347758 7.717995 8.253668 37 H 6.884609 9.092759 4.065541 5.634862 8.101551 38 H 8.046069 10.285672 5.828009 3.490578 9.100528 39 H 6.617572 8.666235 4.887832 3.492511 7.481129 40 H 5.158708 7.225514 2.525119 5.646183 6.245918 41 H 4.131906 4.405601 4.940015 10.687143 4.474656 42 H 7.034204 6.032840 8.284902 14.889173 6.972270 43 H 6.659209 5.958152 7.440971 14.659845 6.880418 44 H 3.261363 3.970557 4.038092 10.877051 4.124629 45 H 2.518814 4.195191 2.736056 9.115084 3.753214 46 H 5.642918 6.904606 3.002714 9.652339 6.638983 47 H 6.654855 7.874662 3.486368 10.575315 7.730592 48 H 6.076324 6.861410 4.185175 11.332369 6.940028 11 12 13 14 15 11 C 0.000000 12 C 2.523183 0.000000 13 C 3.344107 1.553558 0.000000 14 C 4.760889 2.549602 1.563913 0.000000 15 C 5.838040 3.921385 2.560052 1.535502 0.000000 16 C 5.441970 2.967759 2.521325 1.506440 2.487532 17 C 7.219348 4.774275 4.810587 3.917167 4.684391 18 C 6.664832 4.354646 4.256960 3.669076 4.360016 19 C 10.323617 8.892556 8.891118 8.910300 9.277594 20 C 7.367186 5.318175 5.262223 4.931685 5.495402 21 C 8.336024 6.337954 6.492757 6.137767 6.787391 22 C 9.206101 7.409832 7.555105 7.334341 7.902758 23 C 9.208821 7.603787 7.589405 7.528762 7.942894 24 C 8.341021 6.779877 6.571323 6.589656 6.879382 25 C 7.377384 5.594387 5.323493 5.230171 5.568305 26 C 3.218062 2.512334 1.526234 2.538006 3.003847 27 C 3.600879 3.567143 2.532956 3.629292 3.682723 28 C 4.234157 4.701987 3.806377 4.779157 4.685923 29 C 4.540658 5.063759 4.350794 5.133760 5.127316 30 C 4.237548 4.383195 3.849051 4.427611 4.660188 31 C 3.580695 3.107976 2.563049 3.124960 3.625982 32 H 3.131341 4.460424 5.201403 6.634768 7.614383 33 H 1.080491 2.855957 3.535275 4.813735 5.836486 34 H 4.362941 2.652072 1.924596 2.491935 3.080372 35 H 4.876474 2.751063 2.166588 1.092184 2.154731 36 H 8.143697 5.732374 5.869628 4.953888 5.684330 37 H 8.574797 6.486699 6.781446 6.303437 7.067347 38 H 10.034091 8.262188 8.511518 8.263875 8.883357 39 H 8.593912 7.243369 6.916306 7.065102 7.216570 40 H 6.844206 5.128571 4.620303 4.608464 4.789424 41 H 3.903455 3.806500 2.724845 3.871221 3.833475 42 H 5.364207 6.108278 5.433635 6.185527 6.095404 43 H 4.894735 5.066274 4.698286 5.102074 5.373327 44 H 2.736764 1.090444 2.190117 2.809551 4.228190 45 H 3.309704 1.090355 2.180536 2.760768 4.197451 46 H 6.018464 4.219255 2.780632 2.169154 1.091989 47 H 6.795525 4.715987 3.511010 2.171885 1.092390 48 H 5.800288 4.242593 2.824510 2.173841 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226548 1.365977 0.000000 19 C 7.735270 6.613895 5.702595 0.000000 20 C 3.596524 2.537521 1.474708 4.227971 0.000000 21 C 4.716972 3.034879 2.503560 3.719748 1.400139 22 C 5.972954 4.411690 3.775507 2.453607 2.420852 23 C 6.316627 5.202875 4.267023 1.435580 2.792391 24 C 5.538308 4.939145 3.764716 2.454110 2.420857 25 C 4.155632 3.756489 2.486771 3.720541 1.399735 26 C 3.866602 6.243175 5.749462 10.262301 6.751159 27 C 4.882611 7.241871 6.556889 10.503493 7.366904 28 C 6.138324 8.535589 7.910908 11.839771 8.748500 29 C 6.585623 8.991113 8.552244 12.884202 9.541103 30 C 5.873790 8.213054 7.955455 12.697219 9.080795 31 C 4.527244 6.847160 6.598099 11.453819 7.747851 32 H 6.805778 8.010285 7.107286 8.880520 7.184729 33 H 5.698563 7.611054 7.192547 11.230272 8.046989 34 H 2.457867 4.200366 3.180515 7.074651 3.776313 35 H 2.120002 4.266835 4.328961 9.790810 5.699091 36 H 3.489966 1.079759 2.208533 6.611023 2.939683 37 H 4.822838 2.753618 2.729075 4.584937 2.160940 38 H 6.859795 5.077472 4.648846 2.674877 3.403765 39 H 6.179837 5.875577 4.633394 2.675720 3.403885 40 H 3.778021 4.022683 2.686183 4.594141 2.150687 41 H 4.904769 7.145162 6.286042 9.746278 6.909063 42 H 7.650903 10.058971 9.630156 13.903073 10.613092 43 H 6.517048 8.771353 8.654317 13.588233 9.854693 44 H 3.358019 5.097021 4.952378 9.789738 6.060449 45 H 2.577601 3.928848 3.507490 8.031263 4.422512 46 H 2.771913 4.807027 4.203373 8.591377 5.103740 47 H 2.697616 4.501408 4.416607 9.467612 5.611239 48 H 3.440263 5.716679 5.412830 10.250546 6.538916 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407681 1.399590 0.000000 24 C 2.788814 2.426252 1.399046 0.000000 25 C 2.414109 2.788958 2.407758 1.386148 0.000000 26 C 8.007132 9.044260 9.000908 7.907765 6.705084 27 C 8.681424 9.584391 9.342064 8.136512 7.060657 28 C 10.064632 10.967809 10.702883 9.477285 8.425712 29 C 10.819650 11.822505 11.684549 10.514498 9.381467 30 C 10.294099 11.397388 11.421944 10.345985 9.123489 31 C 8.937361 10.064984 10.149517 9.124056 7.869266 32 H 7.941164 8.373974 8.099166 7.351666 6.864264 33 H 9.045084 10.002407 10.063138 9.176921 8.130150 34 H 5.095057 5.981221 5.821098 4.711863 3.530274 35 H 6.793300 8.061537 8.386190 7.534991 6.162610 36 H 2.942387 4.261620 5.272025 5.280777 4.280737 37 H 1.084443 2.133525 3.385781 3.873014 3.401668 38 H 2.147074 1.083877 2.157188 3.407926 3.872808 39 H 3.872790 3.408040 2.156645 1.083984 2.147739 40 H 3.395343 3.872509 3.390978 2.142658 1.083567 41 H 8.242307 9.030357 8.656073 7.397796 6.423752 42 H 11.897709 12.889451 12.723561 11.533906 10.422751 43 H 11.020888 12.176343 12.284344 11.254811 9.999602 44 H 6.997709 8.150188 8.470892 7.718661 6.494351 45 H 5.340832 6.428929 6.725282 6.024683 4.851349 46 H 6.462505 7.449523 7.319901 6.159953 4.928537 47 H 6.816691 7.973957 8.116659 7.143838 5.827659 48 H 7.844462 8.946627 8.938740 7.825237 6.543094 26 27 28 29 30 26 C 0.000000 27 C 1.393698 0.000000 28 C 2.405827 1.385360 0.000000 29 C 2.824976 2.428793 1.384992 0.000000 30 C 2.442937 2.786011 2.380954 1.390391 0.000000 31 C 1.394850 2.378979 2.720669 2.393939 1.384267 32 H 5.566542 5.501333 6.282323 7.051014 7.103061 33 H 3.044274 3.530510 3.905429 3.892536 3.446210 34 H 3.196996 3.608890 4.993333 5.876896 5.635226 35 H 2.757721 4.039477 4.998036 5.054752 4.098574 36 H 7.296768 8.317015 9.605665 10.030746 9.208168 37 H 8.304955 9.119875 10.488578 11.129117 10.479258 38 H 10.015506 10.600407 11.984657 12.809175 12.338341 39 H 8.135436 8.179885 9.467797 10.597901 10.570931 40 H 5.900656 6.141501 7.484916 8.489671 8.322732 41 H 2.145843 1.081637 2.146158 3.402925 3.867543 42 H 3.907947 3.404610 2.147405 1.083160 2.162387 43 H 3.410002 3.868919 3.377561 2.162383 1.083405 44 H 2.750653 3.990144 4.925323 4.984289 4.056194 45 H 3.461309 4.469423 5.690232 6.121110 5.430143 46 H 3.332203 3.678498 4.771441 5.477132 5.249328 47 H 4.010639 4.743405 5.667690 5.991248 5.427095 48 H 2.668934 3.205872 3.957396 4.272250 3.877393 31 32 33 34 35 31 C 0.000000 32 H 6.408754 0.000000 33 H 2.985920 4.162191 0.000000 34 H 4.435174 5.012314 4.928348 0.000000 35 H 2.822923 7.125909 4.723090 3.494187 0.000000 36 H 7.844687 8.823267 8.540818 5.240359 5.211993 37 H 9.100507 8.398497 9.218040 5.625355 6.805845 38 H 10.991376 9.119681 10.834896 7.001856 8.928459 39 H 9.425292 7.400483 9.455673 4.998006 8.072746 40 H 7.126403 6.512954 7.556397 2.755576 5.623816 41 H 3.366927 5.160024 4.110049 3.168663 4.522105 42 H 3.386790 7.810698 4.654599 6.930205 6.062183 43 H 2.135483 7.896126 3.966653 6.556831 4.571164 44 H 2.819530 5.160231 2.701290 3.632134 2.565154 45 H 4.113060 4.601854 3.798915 2.537868 3.069319 46 H 4.259389 7.385815 6.174005 2.651793 3.061314 47 H 4.433835 8.584200 6.758883 3.894155 2.513414 48 H 3.078051 7.835037 5.638949 3.746328 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336546 0.000000 38 H 4.726911 2.457862 0.000000 39 H 6.291214 4.956954 4.302713 0.000000 40 H 4.746835 4.297670 4.956367 2.472551 0.000000 41 H 8.220893 8.792306 10.068675 7.338656 5.459896 42 H 11.094705 12.212198 13.880601 11.576615 9.511283 43 H 9.717338 11.122261 13.085477 11.532228 9.240461 44 H 5.987292 7.000628 8.946488 8.243418 6.076333 45 H 4.834534 5.445691 7.241015 6.599611 4.560641 46 H 5.817950 6.900078 8.476662 6.381185 4.040885 47 H 5.393433 7.007442 8.908089 7.554819 5.156590 48 H 6.714516 8.126034 9.937274 8.086494 5.700550 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950532 2.519011 0.000000 44 H 4.472698 5.981147 4.536126 0.000000 45 H 4.538659 7.176228 6.086278 1.772209 0.000000 46 H 3.518036 6.437256 6.083899 4.762059 4.409471 47 H 4.912183 6.911000 6.007737 4.909408 4.851914 48 H 3.563678 5.173740 4.575876 4.425091 4.755282 46 47 48 46 H 0.000000 47 H 1.776110 0.000000 48 H 1.774405 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320410 0.0729780 0.0655348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4973029723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4548486056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.051512 -0.028222 0.036172 Rot= 0.999998 0.001082 0.000332 -0.001466 Ang= 0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3645 3539. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543442 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005731 0.000008447 -0.000004259 2 9 0.000005002 0.000001264 -0.000002089 3 9 -0.000006774 -0.000000134 0.000000877 4 8 -0.000015152 -0.000011732 0.000012163 5 7 0.000007390 0.000001525 -0.000009241 6 7 -0.000008345 0.000011240 -0.000009199 7 7 -0.000003077 -0.000007351 0.000007039 8 7 -0.000007998 -0.000004305 -0.000000780 9 7 -0.000004506 0.000000542 -0.000003154 10 6 0.000023049 -0.000012025 0.000008304 11 6 -0.000014144 -0.000002917 0.000001816 12 6 -0.000005333 0.000010036 0.000001761 13 6 0.000011193 -0.000008480 -0.000007781 14 6 -0.000000510 -0.000006389 0.000016583 15 6 0.000003772 0.000008824 -0.000002693 16 6 0.000000151 0.000002082 -0.000004473 17 6 0.000000896 -0.000008298 -0.000001246 18 6 -0.000003913 0.000010175 0.000009195 19 6 0.000003147 -0.000006619 -0.000005152 20 6 0.000005665 -0.000002058 -0.000001063 21 6 0.000003496 -0.000002347 0.000012830 22 6 -0.000003002 0.000003667 -0.000008813 23 6 0.000001133 -0.000000231 -0.000004802 24 6 0.000000876 -0.000001904 0.000005873 25 6 0.000002275 -0.000006052 0.000001869 26 6 -0.000000530 0.000007459 0.000006035 27 6 0.000002710 -0.000003012 0.000004565 28 6 0.000011280 -0.000006667 0.000001658 29 6 -0.000001073 0.000006211 -0.000005591 30 6 -0.000004274 0.000001184 0.000008277 31 6 -0.000002781 0.000007045 0.000007170 32 1 0.000005964 0.000000359 0.000000646 33 1 -0.000001800 -0.000001974 -0.000001165 34 1 0.000008137 0.000011308 -0.000018445 35 1 -0.000004607 0.000002138 0.000001615 36 1 -0.000000909 0.000001948 -0.000001204 37 1 0.000000931 -0.000000587 0.000000023 38 1 -0.000000991 -0.000002468 0.000000479 39 1 -0.000002499 -0.000001686 -0.000002703 40 1 0.000000703 0.000000354 -0.000002505 41 1 -0.000001559 0.000001530 -0.000003333 42 1 -0.000002278 0.000001430 -0.000001178 43 1 0.000000430 0.000000743 -0.000002061 44 1 -0.000000350 0.000002998 -0.000003390 45 1 0.000002479 -0.000002240 0.000000302 46 1 -0.000003519 0.000000234 0.000001036 47 1 -0.000003494 -0.000000729 0.000000695 48 1 -0.000002989 -0.000002538 -0.000004487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023049 RMS 0.000006053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022577 RMS 0.000003911 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 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 24 55 56 57 DE= -3.51D-04 DEPred=-3.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4090D-02 3.7403D-01 Trust test= 1.03D+00 RLast= 1.25D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00020 0.00105 0.00251 0.00373 Eigenvalues --- 0.00493 0.00548 0.00834 0.00988 0.01413 Eigenvalues --- 0.01616 0.01807 0.01894 0.01955 0.02073 Eigenvalues --- 0.02096 0.02144 0.02153 0.02168 0.02203 Eigenvalues --- 0.02217 0.02224 0.02233 0.02242 0.02260 Eigenvalues --- 0.02279 0.02296 0.02361 0.02382 0.02429 Eigenvalues --- 0.02512 0.02540 0.03193 0.03710 0.04426 Eigenvalues --- 0.04526 0.04815 0.05052 0.05340 0.05497 Eigenvalues --- 0.05635 0.05936 0.06195 0.06769 0.07326 Eigenvalues --- 0.07524 0.07871 0.08497 0.09161 0.10395 Eigenvalues --- 0.12220 0.13664 0.14117 0.15072 0.15326 Eigenvalues --- 0.15508 0.15787 0.15861 0.15959 0.15987 Eigenvalues --- 0.16006 0.16010 0.16086 0.16376 0.17965 Eigenvalues --- 0.18996 0.19595 0.20260 0.20637 0.21731 Eigenvalues --- 0.21856 0.22166 0.22614 0.22679 0.23294 Eigenvalues --- 0.23370 0.24254 0.24417 0.24867 0.24951 Eigenvalues --- 0.25107 0.25407 0.25661 0.25955 0.27350 Eigenvalues --- 0.28124 0.29322 0.29909 0.30088 0.30999 Eigenvalues --- 0.32334 0.33090 0.33793 0.34307 0.34433 Eigenvalues --- 0.34704 0.34748 0.34932 0.34986 0.35454 Eigenvalues --- 0.35494 0.35523 0.35570 0.35603 0.35641 Eigenvalues --- 0.35761 0.35978 0.36044 0.36790 0.36967 Eigenvalues --- 0.37507 0.37906 0.39568 0.40984 0.41737 Eigenvalues --- 0.42328 0.43686 0.44622 0.45178 0.45459 Eigenvalues --- 0.46000 0.46599 0.47305 0.47723 0.47789 Eigenvalues --- 0.48113 0.48951 0.49167 0.49428 0.52058 Eigenvalues --- 0.53358 0.53908 0.54272 0.56055 0.59941 Eigenvalues --- 0.63483 0.67501 1.21069 Eigenvalue 1 is 3.99D-08 Eigenvector: D76 D75 D74 D73 D63 1 -0.32806 -0.31422 -0.30945 -0.29562 0.27879 D65 D67 D64 D66 D68 1 0.26409 0.26150 0.23992 0.22522 0.22262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 RFO step: Lambda=-7.31186003D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00640 0.00013 0.99347 Iteration 1 RMS(Cart)= 0.00026509 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 3.27612 -0.00001 -0.00002 0.00000 -0.00002 3.27610 R2 3.24693 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56048 -0.00001 -0.00001 0.00000 -0.00002 2.56046 R4 2.54050 -0.00001 -0.00001 0.00000 -0.00001 2.54048 R5 2.65318 -0.00001 -0.00003 0.00000 -0.00003 2.65314 R6 1.84053 -0.00002 -0.00006 0.00000 -0.00006 1.84047 R7 2.55544 0.00000 -0.00002 0.00000 -0.00002 2.55542 R8 2.54074 -0.00001 -0.00002 0.00000 -0.00002 2.54072 R9 2.73487 0.00000 -0.00001 0.00001 -0.00001 2.73487 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49652 0.00001 0.00001 0.00000 0.00001 2.49653 R13 2.46185 0.00000 -0.00001 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00001 0.00000 0.00001 2.60710 R15 2.19164 -0.00001 0.00000 0.00000 -0.00001 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R18 2.93580 0.00000 0.00004 0.00000 0.00004 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88416 -0.00001 -0.00002 0.00000 -0.00003 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84676 0.00000 -0.00002 0.00000 -0.00002 2.84674 R25 2.06393 0.00000 0.00002 0.00000 0.00002 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78679 0.00001 0.00002 0.00000 0.00003 2.78682 R32 2.71285 0.00000 -0.00001 0.00000 -0.00001 2.71285 R33 2.64588 0.00001 0.00002 0.00000 0.00002 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61842 -0.00001 -0.00002 0.00000 -0.00002 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64381 -0.00001 -0.00002 0.00000 -0.00002 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61726 0.00001 0.00002 0.00000 0.00002 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86163 0.00001 0.00003 0.00000 0.00004 1.86167 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78804 0.00001 0.00003 0.00000 0.00003 1.78807 A7 1.78559 0.00001 0.00003 0.00000 0.00003 1.78562 A8 1.95791 0.00001 0.00001 0.00000 0.00001 1.95793 A9 2.00933 -0.00002 -0.00005 0.00000 -0.00005 2.00928 A10 2.12261 0.00001 0.00004 0.00000 0.00004 2.12265 A11 2.15123 0.00001 0.00000 0.00000 0.00000 2.15123 A12 1.92901 -0.00001 -0.00002 0.00000 -0.00002 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20982 0.00001 0.00003 0.00000 0.00004 2.20985 A15 1.95460 -0.00001 -0.00004 0.00000 -0.00004 1.95456 A16 1.90153 0.00000 0.00001 -0.00001 0.00000 1.90153 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93094 0.00000 -0.00002 0.00000 -0.00002 1.93092 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89734 0.00000 0.00004 0.00000 0.00005 1.89739 A21 1.91393 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0.00000 0.00001 0.00000 3.13757 D105 -0.02269 0.00000 -0.00002 0.00001 -0.00001 -0.02270 D106 3.10813 0.00000 0.00004 0.00001 0.00005 3.10818 D107 -3.13276 0.00000 -0.00004 0.00000 -0.00004 -3.13280 D108 -0.00194 0.00000 0.00002 0.00000 0.00002 -0.00192 D109 3.13938 0.00000 0.00006 0.00000 0.00006 3.13944 D110 -0.00025 0.00000 0.00002 0.00000 0.00002 -0.00022 D111 0.00347 0.00000 0.00003 -0.00001 0.00003 0.00350 D112 -3.13616 0.00000 0.00000 -0.00001 -0.00001 -3.13616 D113 -3.14052 0.00000 -0.00005 0.00000 -0.00005 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00090 0.00000 -0.00002 0.00000 -0.00002 -0.00092 D116 3.13992 0.00000 0.00003 0.00000 0.00004 3.13996 D117 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14112 0.00000 0.00006 0.00000 0.00006 3.14119 D119 -3.14021 0.00000 -0.00004 0.00000 -0.00004 -3.14025 D120 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D121 3.13184 0.00000 0.00004 0.00000 0.00005 3.13188 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13970 0.00000 -0.00006 0.00000 -0.00007 -3.13977 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001580 0.000006 NO RMS Displacement 0.000265 0.000004 NO Predicted change in Energy=-1.121915D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992624 7.926934 6.675406 2 9 0 -2.010938 10.811174 2.836160 3 9 0 2.407372 9.475226 -0.004012 4 8 0 1.073013 8.393974 4.466413 5 7 0 1.118370 11.166402 5.086319 6 7 0 2.147575 10.903053 5.922993 7 7 0 2.707704 12.541212 4.468028 8 7 0 -0.510710 7.358351 6.485591 9 7 0 3.788649 4.283524 11.980923 10 6 0 3.071640 11.752006 5.513400 11 6 0 1.472741 12.138287 4.227533 12 6 0 -0.105087 10.395478 5.143746 13 6 0 -0.064953 9.168859 4.191172 14 6 0 -1.364881 8.318070 4.370576 15 6 0 -1.372006 7.102544 3.432377 16 6 0 -1.498434 7.858418 5.798937 17 6 0 -2.208901 7.236105 8.039508 18 6 0 -0.890426 7.007955 7.764801 19 6 0 2.997589 4.746173 11.270131 20 6 0 0.110235 6.430655 8.681427 21 6 0 -0.108040 6.400593 10.064129 22 6 0 0.832959 5.846004 10.916677 23 6 0 2.017730 5.318283 10.390671 24 6 0 2.251674 5.350970 9.011722 25 6 0 1.301300 5.904373 8.167956 26 6 0 0.060012 9.653288 2.749277 27 6 0 1.185384 9.328210 1.994114 28 6 0 1.309395 9.803596 0.698796 29 6 0 0.347718 10.603829 0.104625 30 6 0 -0.780659 10.934437 0.846692 31 6 0 -0.902955 10.458231 2.140703 32 1 0 4.040327 11.808261 5.989380 33 1 0 0.808726 12.516436 3.463625 34 1 0 0.910399 7.951875 5.318853 35 1 0 -2.220212 8.954799 4.134209 36 1 0 -2.757275 7.022452 8.944778 37 1 0 -1.011237 6.828227 10.485294 38 1 0 0.658477 5.828143 11.986271 39 1 0 3.170726 4.942601 8.607253 40 1 0 1.476433 5.926229 7.098856 41 1 0 1.959897 8.709343 2.426619 42 1 0 0.479568 10.958372 -0.910340 43 1 0 -1.564988 11.557317 0.433637 44 1 0 -0.945209 11.045685 4.897783 45 1 0 -0.212606 10.060280 6.175714 46 1 0 -0.491510 6.482551 3.613406 47 1 0 -2.267468 6.499483 3.599102 48 1 0 -1.363857 7.424736 2.388728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901260 0.000000 3 F 8.727646 5.419669 0.000000 4 O 4.650503 4.243976 4.788980 0.000000 5 N 5.469884 3.870655 5.516618 2.841250 0.000000 6 N 5.987074 5.179789 6.102096 3.093831 1.352272 7 N 7.658840 5.284091 5.430434 4.457780 2.190518 8 N 2.553275 5.243187 7.423699 2.767268 4.371855 9 N 9.349257 12.644054 13.133940 8.985452 10.101484 10 C 7.263383 5.821115 6.005566 4.045624 2.083409 11 C 6.608107 3.979092 5.086394 3.773160 1.344490 12 C 4.096042 3.021593 5.801615 2.419240 1.447229 13 C 4.035475 2.884461 4.879121 1.403984 2.488316 14 C 2.848645 2.997898 5.891174 2.440957 3.846014 15 C 3.717964 3.810202 5.632237 2.952141 5.045041 16 C 1.733637 4.214199 7.179388 2.945298 4.277645 17 C 1.718208 6.316259 9.540538 4.987848 5.936270 18 C 2.539791 6.325466 8.793030 4.081116 5.338746 19 C 8.192154 11.532625 12.240041 7.956194 9.109903 20 C 3.986315 7.606278 9.485943 4.748464 6.030626 21 C 4.704677 8.678581 10.823500 6.058290 6.999687 22 C 6.078958 9.901283 11.615141 6.939430 7.898175 23 C 6.761058 10.172151 11.201850 6.741602 7.946415 24 C 6.292584 9.280154 9.915503 5.595440 7.107209 25 C 4.975564 7.967161 8.986404 4.466727 6.100730 26 C 5.264349 2.374254 3.622487 2.358092 2.978490 27 C 6.429138 3.622803 2.346780 2.645314 3.597940 28 C 7.599283 4.075310 1.344366 4.029622 4.598270 29 C 7.842118 3.614905 2.351111 4.943147 5.072244 30 C 6.921833 2.342385 3.607843 4.795042 4.651296 31 C 5.598010 1.354938 4.065018 3.684363 3.641965 32 H 8.062117 6.895998 6.635537 4.773022 3.124954 33 H 6.769736 3.354421 4.881510 4.250897 2.133449 34 H 4.132123 4.782631 5.735367 0.973935 3.229630 35 H 2.847949 2.274830 6.229788 3.357114 4.116289 36 H 2.454287 7.226800 10.619347 6.050449 6.861535 37 H 4.432640 8.681734 11.345442 6.559161 7.245959 38 H 6.777961 10.755506 12.654120 7.956356 8.736009 39 H 7.115135 9.726011 9.761214 5.784369 7.439412 40 H 4.914733 7.361727 7.994547 3.630740 5.624761 41 H 6.572048 4.511424 2.587428 2.246504 3.717433 42 H 8.876333 4.501173 2.595685 5.986467 6.034174 43 H 7.360538 2.554941 4.506249 5.764466 5.385227 44 H 4.132609 2.332608 6.142780 3.360190 2.075687 45 H 3.539683 3.866582 6.737625 2.711292 2.044941 46 H 4.209234 4.652929 5.517730 2.613214 5.167170 47 H 3.468013 4.386178 6.609963 3.937021 5.954481 48 H 4.613100 3.476618 4.914457 3.345823 5.238178 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466308 6.425792 0.000000 9 N 9.121941 11.216125 7.624810 0.000000 10 C 1.319993 1.359448 5.751746 9.905613 0.000000 11 C 2.203585 1.321105 5.646299 11.277225 2.087857 12 C 2.437078 3.601745 3.345028 9.963140 3.473962 13 C 3.301804 4.374590 2.956517 9.969803 4.273072 14 C 4.629199 5.867741 2.474662 10.037620 5.725442 15 C 5.747563 6.877188 3.182669 10.375783 6.759744 16 C 4.751692 6.433621 1.302750 8.885385 6.010585 17 C 6.074951 8.066762 2.305094 7.760354 7.393152 18 C 5.271954 7.377818 1.379617 6.862358 6.578206 19 C 8.198877 10.349651 6.482550 1.159761 9.067917 20 C 5.635784 7.863745 2.463309 5.387724 6.864626 21 C 6.519889 8.772227 3.726309 4.831176 7.710844 22 C 7.227645 9.482909 4.871054 3.508571 8.311916 23 C 7.153088 9.366135 5.079817 2.595338 8.141946 24 C 6.354267 8.517788 4.247550 3.509685 7.340563 25 C 5.544623 7.727553 2.868412 4.832471 6.661500 26 C 3.999038 4.278374 4.421821 11.311958 4.595095 27 C 4.340741 4.331408 5.189455 11.487481 4.670988 28 C 5.404034 4.863838 6.540566 12.802512 5.484727 29 C 6.097739 5.325624 7.210183 13.886422 6.163839 30 C 5.860407 5.278681 6.682697 13.750793 6.106291 31 C 4.879479 4.774108 5.351744 12.528690 5.370879 32 H 2.099123 2.151189 6.384345 9.622037 1.080775 33 H 3.231719 2.148385 6.122011 12.214956 3.147493 34 H 3.256538 5.001622 1.932122 8.131685 4.376049 35 H 5.106174 6.103946 3.316631 10.931521 6.142494 36 H 6.946064 8.964597 3.347759 7.718098 8.253441 37 H 6.884540 9.092646 4.065610 5.634832 8.101433 38 H 8.045836 10.285360 5.828038 3.490538 9.100196 39 H 6.616576 8.665245 4.887767 3.492543 7.479956 40 H 5.157700 7.224631 2.525036 5.646184 6.244841 41 H 4.131853 4.405653 4.940073 10.687232 4.474593 42 H 7.034184 6.032977 8.284962 14.889200 6.972312 43 H 6.659145 5.958209 7.441032 14.659786 6.880423 44 H 3.261398 3.970525 4.038113 10.876907 4.124676 45 H 2.518847 4.195167 2.735929 9.114901 3.753248 46 H 5.642676 6.904544 3.002805 9.652504 6.638763 47 H 6.654660 7.874634 3.486498 10.575536 7.730433 48 H 6.076173 6.861445 4.185278 11.332508 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344148 1.553577 0.000000 14 C 4.760948 2.549607 1.563919 0.000000 15 C 5.838114 3.921387 2.560042 1.535503 0.000000 16 C 5.441918 2.967720 2.521316 1.506430 2.487556 17 C 7.219213 4.774213 4.810587 3.917152 4.684430 18 C 6.664618 4.354538 4.256964 3.669097 4.360133 19 C 10.323115 8.892347 8.891061 8.910300 9.277728 20 C 7.366863 5.318024 5.262209 4.931708 5.495544 21 C 8.335818 6.337924 6.492825 6.137826 6.787524 22 C 9.205803 7.409749 7.555133 7.334374 7.902880 23 C 9.208352 7.603584 7.589354 7.528766 7.943032 24 C 8.340437 6.779574 6.571205 6.589642 6.879546 25 C 7.376857 5.594086 5.323375 5.230157 5.568473 26 C 3.218115 2.512287 1.526220 2.538058 3.003930 27 C 3.601010 3.567150 2.532943 3.629298 3.682721 28 C 4.234318 4.701985 3.806365 4.779175 4.685943 29 C 4.540772 5.063712 4.350781 5.133812 5.127414 30 C 4.237588 4.383098 3.849032 4.427692 4.660350 31 C 3.580695 3.107860 2.563035 3.125060 3.626164 32 H 3.131376 4.460439 5.201280 6.634624 7.614157 33 H 1.080494 2.855928 3.535380 4.813876 5.836676 34 H 4.362712 2.651993 1.924585 2.492033 3.080508 35 H 4.876598 2.751086 2.166613 1.092193 2.154731 36 H 8.143538 5.732299 5.869620 4.953858 5.684360 37 H 8.574758 6.486796 6.781592 6.303528 7.067463 38 H 10.033891 8.262187 8.511599 8.263929 8.883471 39 H 8.593195 7.242976 6.916115 7.065051 7.216724 40 H 6.843551 5.128143 4.620081 4.608414 4.789613 41 H 3.903622 3.806572 2.724852 3.871203 3.833397 42 H 5.364357 6.108243 5.433625 6.185569 6.095484 43 H 4.894790 5.066193 4.698288 5.102182 5.373517 44 H 2.736695 1.090446 2.190120 2.809619 4.228230 45 H 3.309671 1.090356 2.180559 2.760717 4.197416 46 H 6.018537 4.219272 2.780650 2.169150 1.091988 47 H 6.795601 4.715992 3.511009 2.171886 1.092397 48 H 5.800436 4.242633 2.824522 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735260 6.613942 5.702601 0.000000 20 C 3.596536 2.537559 1.474721 4.227964 0.000000 21 C 4.717024 3.034928 2.503583 3.719741 1.400147 22 C 5.972978 4.411734 3.775514 2.453606 2.420845 23 C 6.316622 5.202925 4.267032 1.435577 2.792387 24 C 5.538284 4.939197 3.764732 2.454094 2.420862 25 C 4.155605 3.756531 2.486784 3.720526 1.399736 26 C 3.866618 6.243179 5.749487 10.262265 6.751170 27 C 4.882606 7.241883 6.556936 10.503506 7.366949 28 C 6.138327 8.535600 7.910958 11.839791 8.748550 29 C 6.585647 8.991119 8.552286 12.884194 9.541138 30 C 5.873825 8.213047 7.955473 12.697159 9.080794 31 C 4.527284 6.847152 6.598109 11.453746 7.747838 32 H 6.805542 8.010024 7.106855 8.879567 7.184106 33 H 5.698579 7.610957 7.192398 11.229855 8.046743 34 H 2.457985 4.200514 3.180663 7.074644 3.776410 35 H 2.119985 4.266779 4.328942 9.790780 5.699078 36 H 3.489962 1.079757 2.208547 6.611140 2.939761 37 H 4.822924 2.753658 2.729098 4.584932 2.160949 38 H 6.859839 5.077515 4.648857 2.674876 3.403760 39 H 6.179780 5.875617 4.633397 2.675720 3.403881 40 H 3.777959 4.022721 2.686194 4.594124 2.150691 41 H 4.904758 7.145196 6.286116 9.746344 6.909145 42 H 7.650922 10.058972 9.630200 13.903083 10.613135 43 H 6.517111 8.771361 8.654346 13.588171 9.854699 44 H 3.358096 5.097083 4.952379 9.789603 6.060398 45 H 2.577501 3.928726 3.507325 8.031076 4.422331 46 H 2.771904 4.807042 4.203483 8.591522 5.103884 47 H 2.697664 4.501471 4.416767 9.467819 5.611438 48 H 3.440308 5.716729 5.412948 10.250669 6.539052 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426245 1.399035 0.000000 25 C 2.414114 2.788946 2.407745 1.386148 0.000000 26 C 8.007205 9.044296 9.000880 7.907689 6.705016 27 C 8.681534 9.584472 9.342082 8.136476 7.060625 28 C 10.064742 10.967891 10.702908 9.477263 8.425697 29 C 10.819733 11.822556 11.684549 10.514464 9.381445 30 C 10.294139 11.397391 11.421896 10.345910 9.123431 31 C 8.937393 10.064977 10.149455 9.123963 7.869189 32 H 7.940743 8.373409 8.098276 7.350540 6.863261 33 H 9.044924 10.002161 10.062756 9.176458 8.129744 34 H 5.095227 5.981331 5.821110 4.711794 3.530220 35 H 6.793320 8.061535 8.386163 7.534951 6.162570 36 H 2.942466 4.261713 5.272142 5.280900 4.280839 37 H 1.084443 2.133521 3.385783 3.873020 3.401674 38 H 2.147063 1.083879 2.157190 3.407919 3.872798 39 H 3.872793 3.408039 2.156644 1.083982 2.147729 40 H 3.395352 3.872499 3.390965 2.142656 1.083569 41 H 8.242466 9.030492 8.656140 7.397796 6.423749 42 H 11.897798 12.889512 12.723577 11.533891 10.422745 43 H 11.020929 12.176345 12.284297 11.254741 9.999554 44 H 6.997776 8.150193 8.470771 7.718441 6.494145 45 H 5.340788 6.428846 6.725088 6.024386 4.851032 46 H 6.462631 7.449643 7.320050 6.160142 4.928730 47 H 6.816853 7.974120 8.116869 7.144101 5.827923 48 H 7.844599 8.946749 8.938868 7.825383 6.543244 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442928 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393950 1.384266 32 H 5.566425 5.501228 6.282273 7.050983 7.103007 33 H 3.044418 3.530740 3.905695 3.892747 3.446332 34 H 3.196981 3.608851 4.993296 5.876874 5.635209 35 H 2.757779 4.039496 4.998064 5.054810 4.098664 36 H 7.296755 8.317020 9.605665 10.030730 9.208129 37 H 8.305089 9.120044 10.488742 11.129250 10.479350 38 H 10.015586 10.600534 11.984783 12.809265 12.338378 39 H 8.135293 8.179778 9.467710 10.597809 10.570802 40 H 5.900513 6.141383 7.484829 8.489594 8.322630 41 H 2.145857 1.081632 2.146140 3.402918 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162384 43 H 3.410006 3.868921 3.377561 2.162367 1.083405 44 H 2.750512 3.990043 4.925192 4.984101 4.055958 45 H 3.461276 4.469461 5.690255 6.121072 5.430037 46 H 3.332336 3.678567 4.771536 5.477296 5.249533 47 H 4.010716 4.743402 5.667705 5.991345 5.427262 48 H 2.669053 3.205864 3.957414 4.272382 3.877628 31 32 33 34 35 31 C 0.000000 32 H 6.408660 0.000000 33 H 2.985997 4.162234 0.000000 34 H 4.435168 5.011763 4.928227 0.000000 35 H 2.823037 7.125886 4.723283 3.494276 0.000000 36 H 7.844649 8.823023 8.540683 5.240514 5.211908 37 H 9.100596 8.398350 9.218016 5.625600 6.805896 38 H 10.991406 9.119289 10.834728 7.002011 8.928478 39 H 9.425143 7.399105 9.455101 4.997838 8.072674 40 H 7.126276 6.511743 7.555896 2.755367 5.623750 41 H 3.366939 5.159917 4.110296 3.168631 4.522104 42 H 3.386794 7.810727 4.654834 6.930187 6.062226 43 H 2.135498 7.896126 3.966769 6.556835 4.571285 44 H 2.819286 5.160298 2.701149 3.632112 2.565245 45 H 4.112938 4.601912 3.798848 2.537858 3.069253 46 H 4.259597 7.385525 6.174205 2.651945 3.061316 47 H 4.434017 8.583986 6.759071 3.894332 2.513394 48 H 3.078318 7.834870 5.639232 3.746432 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726988 2.457854 0.000000 39 H 6.291335 4.956958 4.302713 0.000000 40 H 4.746937 4.297681 4.956359 2.472532 0.000000 41 H 8.220931 8.792524 10.068861 7.338575 5.459786 42 H 11.094682 12.212333 13.880700 11.576546 9.511227 43 H 9.717308 11.122353 13.085511 11.532105 9.240376 44 H 5.987333 7.000828 8.946576 8.243101 6.076011 45 H 4.834404 5.445775 7.241019 6.599239 4.560200 46 H 5.817965 6.900177 8.476768 6.381374 4.041121 47 H 5.393483 7.007555 8.908224 7.555092 5.156907 48 H 6.714554 8.126164 9.937393 8.086624 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518971 0.000000 44 H 4.472671 5.980962 4.535912 0.000000 45 H 4.538778 7.176199 6.086173 1.772241 0.000000 46 H 3.518020 6.437410 6.084121 4.762106 4.409462 47 H 4.912109 6.911075 6.007939 4.909469 4.851871 48 H 3.563565 5.173843 4.576141 4.425144 4.755285 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729804 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122423458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697879260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000021 -0.000071 0.000097 Rot= 1.000000 0.000003 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 -0.000000481 0.000002214 0.000001689 2 9 0.000000178 0.000001896 0.000001289 3 9 -0.000001508 -0.000000173 -0.000000506 4 8 0.000000237 -0.000000019 -0.000001024 5 7 0.000001056 -0.000000584 0.000001404 6 7 0.000000531 -0.000001119 -0.000001149 7 7 0.000002059 -0.000000065 -0.000000229 8 7 -0.000000052 0.000000683 -0.000000023 9 7 0.000001305 -0.000003592 -0.000000355 10 6 0.000001969 -0.000002099 -0.000000132 11 6 0.000000533 -0.000002032 -0.000000725 12 6 0.000002197 0.000001755 0.000000689 13 6 0.000000017 0.000000258 0.000001375 14 6 -0.000000194 0.000002379 -0.000000388 15 6 -0.000002929 0.000000552 0.000000008 16 6 -0.000000071 -0.000000196 0.000000909 17 6 -0.000000104 0.000000763 0.000000951 18 6 0.000000020 0.000000216 -0.000000244 19 6 -0.000001983 -0.000001960 -0.000003761 20 6 -0.000000723 -0.000000377 -0.000000361 21 6 0.000000050 -0.000000553 0.000000146 22 6 -0.000000532 -0.000000707 -0.000000309 23 6 0.000000764 -0.000002052 -0.000000303 24 6 -0.000001046 -0.000001471 -0.000002100 25 6 0.000000365 -0.000001184 -0.000001107 26 6 0.000000596 0.000000485 -0.000000315 27 6 -0.000001509 0.000000130 0.000000494 28 6 -0.000000675 0.000000347 -0.000000680 29 6 -0.000000803 0.000000932 0.000000423 30 6 -0.000000301 0.000001295 0.000000934 31 6 0.000000253 0.000001409 0.000000109 32 1 0.000002271 -0.000002147 -0.000000507 33 1 0.000002122 0.000000191 0.000000504 34 1 -0.000000331 -0.000000218 0.000000192 35 1 0.000000053 0.000001341 0.000001279 36 1 0.000000389 0.000001049 0.000000915 37 1 0.000001074 -0.000000116 0.000000195 38 1 0.000000659 -0.000001145 -0.000000547 39 1 -0.000000722 -0.000002172 -0.000001676 40 1 -0.000000839 -0.000001070 -0.000000614 41 1 -0.000000853 -0.000000322 -0.000000212 42 1 -0.000000622 0.000001045 0.000000377 43 1 -0.000000176 0.000001976 0.000001326 44 1 0.000001292 0.000000347 0.000001306 45 1 0.000000754 -0.000000003 -0.000000023 46 1 -0.000001342 0.000000823 -0.000000014 47 1 -0.000001374 0.000001961 0.000000440 48 1 -0.000001575 0.000001328 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002160 RMS 0.000000332 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 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 24 55 56 57 58 DE= -1.12D-08 DEPred=-1.12D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.06D-03 DXMaxT set to 8.41D-02 ITU= 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00102 0.00132 0.00305 0.00393 Eigenvalues --- 0.00506 0.00602 0.00820 0.01215 0.01279 Eigenvalues --- 0.01528 0.01842 0.01851 0.02033 0.02071 Eigenvalues --- 0.02095 0.02111 0.02137 0.02155 0.02193 Eigenvalues --- 0.02207 0.02223 0.02229 0.02236 0.02246 Eigenvalues --- 0.02257 0.02296 0.02332 0.02388 0.02412 Eigenvalues --- 0.02478 0.02529 0.02776 0.03494 0.04515 Eigenvalues --- 0.04645 0.04823 0.05085 0.05354 0.05410 Eigenvalues --- 0.05550 0.05665 0.06053 0.06470 0.07202 Eigenvalues --- 0.07301 0.08010 0.08405 0.08979 0.11116 Eigenvalues --- 0.12216 0.13829 0.14751 0.15026 0.15437 Eigenvalues --- 0.15653 0.15823 0.15935 0.15954 0.15967 Eigenvalues --- 0.15991 0.16010 0.16095 0.16577 0.17206 Eigenvalues --- 0.17999 0.18891 0.19820 0.20217 0.21458 Eigenvalues --- 0.21899 0.21986 0.22564 0.22745 0.23013 Eigenvalues --- 0.23224 0.23835 0.24347 0.24658 0.24765 Eigenvalues --- 0.24922 0.25069 0.25249 0.25970 0.27235 Eigenvalues --- 0.28615 0.29075 0.29419 0.30070 0.31029 Eigenvalues --- 0.32094 0.32855 0.33610 0.33828 0.34427 Eigenvalues --- 0.34563 0.34732 0.34825 0.35024 0.35260 Eigenvalues --- 0.35492 0.35499 0.35510 0.35585 0.35637 Eigenvalues --- 0.35756 0.35890 0.35998 0.36480 0.36636 Eigenvalues --- 0.37075 0.37622 0.39545 0.41005 0.41460 Eigenvalues --- 0.42328 0.43642 0.44263 0.44947 0.45598 Eigenvalues --- 0.45992 0.46304 0.47006 0.47280 0.47713 Eigenvalues --- 0.47986 0.48732 0.49220 0.49474 0.51106 Eigenvalues --- 0.53026 0.53296 0.54268 0.55650 0.59944 Eigenvalues --- 0.63273 0.66405 1.23501 Eigenvalue 1 is 2.13D-06 Eigenvector: D31 D6 D32 D30 D34 1 0.24490 -0.24360 0.23250 0.22259 0.21448 D5 D35 D7 D33 D37 1 -0.20317 0.20209 -0.19995 0.19218 0.19117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 RFO step: Lambda=-5.66923843D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33418 0.00969 0.00010 0.65604 Iteration 1 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00001 0.00000 2.54072 R9 2.73487 0.00000 0.00000 0.00000 0.00000 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 -0.00001 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00001 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 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3.13912 D87 -3.11572 0.00000 0.00000 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00001 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13119 0.00000 0.00000 0.00001 0.00001 -3.13118 D93 3.14122 0.00000 0.00000 -0.00001 0.00000 3.14121 D94 0.00261 0.00000 0.00000 -0.00001 -0.00001 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00001 0.00323 D101 -3.10929 0.00000 0.00001 0.00002 0.00002 -3.10926 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02671 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02270 0.00000 0.00000 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-0.00870 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.089872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992604 7.926934 6.675401 2 9 0 -2.010925 10.811202 2.836217 3 9 0 2.407335 9.475297 -0.004051 4 8 0 1.073040 8.393945 4.466364 5 7 0 1.118380 11.166397 5.086290 6 7 0 2.147618 10.903086 5.922942 7 7 0 2.707671 12.541236 4.467940 8 7 0 -0.510692 7.358321 6.485589 9 7 0 3.788584 4.283534 11.981027 10 6 0 3.071656 11.752049 5.513309 11 6 0 1.472713 12.138282 4.227483 12 6 0 -0.105052 10.395436 5.143754 13 6 0 -0.064933 9.168834 4.191162 14 6 0 -1.364859 8.318038 4.370567 15 6 0 -1.371979 7.102513 3.432366 16 6 0 -1.498411 7.858385 5.798929 17 6 0 -2.208892 7.236091 8.039501 18 6 0 -0.890419 7.007928 7.764796 19 6 0 2.997540 4.746164 11.270203 20 6 0 0.110230 6.430631 8.681438 21 6 0 -0.108052 6.400612 10.064140 22 6 0 0.832934 5.846033 10.916708 23 6 0 2.017698 5.318273 10.390721 24 6 0 2.251647 5.350917 9.011769 25 6 0 1.301289 5.904315 8.167984 26 6 0 0.060006 9.653284 2.749269 27 6 0 1.185366 9.328220 1.994082 28 6 0 1.309367 9.803648 0.698779 29 6 0 0.347690 10.603908 0.104645 30 6 0 -0.780672 10.934505 0.846735 31 6 0 -0.902958 10.458257 2.140732 32 1 0 4.040355 11.808329 5.989259 33 1 0 0.808672 12.516405 3.463586 34 1 0 0.910462 7.951869 5.318822 35 1 0 -2.220193 8.954764 4.134202 36 1 0 -2.757260 7.022443 8.944776 37 1 0 -1.011239 6.828281 10.485290 38 1 0 0.658451 5.828211 11.986303 39 1 0 3.170695 4.942520 8.607318 40 1 0 1.476423 5.926137 7.098885 41 1 0 1.959882 8.709341 2.426567 42 1 0 0.479540 10.958488 -0.910307 43 1 0 -1.564998 11.557414 0.433717 44 1 0 -0.945204 11.045621 4.897835 45 1 0 -0.212524 10.060225 6.175722 46 1 0 -0.491477 6.482528 3.613394 47 1 0 -2.267437 6.499446 3.599084 48 1 0 -1.363825 7.424708 2.388717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901227 0.000000 3 F 8.727649 5.419667 0.000000 4 O 4.650527 4.243978 4.788974 0.000000 5 N 5.469880 3.870600 5.516593 2.841277 0.000000 6 N 5.987116 5.179749 6.102072 3.093886 1.352276 7 N 7.658838 5.284003 5.430367 4.457807 2.190521 8 N 2.553280 5.243186 7.423739 2.767308 4.371883 9 N 9.349254 12.644062 13.134091 8.985534 10.101544 10 C 7.263416 5.821052 6.005513 4.045667 2.083415 11 C 6.608086 3.979007 5.086344 3.773177 1.344492 12 C 4.096022 3.021579 5.801607 2.419240 1.447229 13 C 4.035470 2.884464 4.879123 1.403984 2.488322 14 C 2.848645 2.997916 5.891178 2.440961 3.846023 15 C 3.717980 3.810251 5.632253 2.952129 5.045048 16 C 1.733642 4.214197 7.179403 2.945321 4.277663 17 C 1.718207 6.316231 9.540562 4.987886 5.936287 18 C 2.539791 6.325450 8.793070 4.081160 5.338777 19 C 8.192150 11.532629 12.240174 7.956270 9.109963 20 C 3.986312 7.606268 9.486011 4.748522 6.030667 21 C 4.704662 8.678542 10.823554 6.058337 6.999702 22 C 6.078946 9.901251 11.615218 6.939485 7.898198 23 C 6.761053 10.172148 11.201962 6.741672 7.946466 24 C 6.292587 9.280177 9.915633 5.595520 7.107285 25 C 4.975571 7.967185 8.986513 4.466805 6.100803 26 C 5.264335 2.374256 3.622486 2.358089 2.978479 27 C 6.429135 3.622804 2.346780 2.645309 3.597934 28 C 7.599278 4.075310 1.344365 4.029617 4.598241 29 C 7.842104 3.614903 2.351109 4.943142 5.072193 30 C 6.921811 2.342385 3.607841 4.795040 4.651236 31 C 5.597985 1.354940 4.065015 3.684361 3.641921 32 H 8.062167 6.895936 6.635478 4.773070 3.124959 33 H 6.769690 3.354316 4.881452 4.250898 2.133450 34 H 4.132173 4.782637 5.735368 0.973934 3.229628 35 H 2.847937 2.274845 6.229775 3.357116 4.116292 36 H 2.454293 7.226770 10.619371 6.050487 6.861549 37 H 4.432617 8.681667 11.345467 6.559191 7.245946 38 H 6.777944 10.755456 12.654186 7.956404 8.736015 39 H 7.115145 9.726059 9.761376 5.784462 7.439508 40 H 4.914746 7.361779 7.994675 3.630835 5.624861 41 H 6.572052 4.511424 2.587433 2.246494 3.717442 42 H 8.876321 4.501173 2.595679 5.986461 6.034113 43 H 7.360507 2.554934 4.506249 5.764461 5.385150 44 H 4.132529 2.332591 6.142794 3.360188 2.075689 45 H 3.539697 3.866588 6.737611 2.711286 2.044942 46 H 4.209256 4.652971 5.517761 2.613194 5.167175 47 H 3.468042 4.386228 6.609974 3.937014 5.954492 48 H 4.613113 3.476685 4.914458 3.345794 5.238175 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466379 6.425836 0.000000 9 N 9.122041 11.216261 7.624823 0.000000 10 C 1.319993 1.359448 5.751816 9.905760 0.000000 11 C 2.203585 1.321103 5.646322 11.277312 2.087856 12 C 2.437082 3.601749 3.345016 9.963135 3.473967 13 C 3.301829 4.374590 2.956527 9.969842 4.273086 14 C 4.629238 5.867741 2.474667 10.037644 5.725466 15 C 5.747598 6.877184 3.182676 10.375821 6.759763 16 C 4.751749 6.433643 1.302750 8.885394 6.010633 17 C 6.075019 8.066796 2.305096 7.760344 7.393220 18 C 5.272035 7.377873 1.379615 6.862361 6.578291 19 C 8.198979 10.349781 6.482560 1.159762 9.068062 20 C 5.635877 7.863826 2.463312 5.387727 6.864734 21 C 6.519957 8.772287 3.726305 4.831175 7.710932 22 C 7.227717 9.482985 4.871054 3.508567 8.312017 23 C 7.153186 9.366248 5.079823 2.595342 8.142079 24 C 6.354389 8.517925 4.247561 3.509697 7.340717 25 C 5.544745 7.727675 2.868425 4.832480 6.661643 26 C 3.999041 4.278344 4.421836 11.312023 4.595081 27 C 4.340745 4.331380 5.189484 11.487588 4.670973 28 C 5.404009 4.863766 6.540597 12.802629 5.484672 29 C 6.097690 5.325513 7.210208 13.886516 6.163754 30 C 5.860354 5.278564 6.682713 13.750854 6.106203 31 C 4.879447 4.774028 5.351753 12.528735 5.370822 32 H 2.099123 2.151189 6.384430 9.622225 1.080775 33 H 3.231719 2.148381 6.122014 12.215026 3.147491 34 H 3.256563 5.001625 1.932180 8.131743 4.376066 35 H 5.106204 6.103933 3.316631 10.931535 6.142507 36 H 6.946128 8.964631 3.347758 7.718064 8.253508 37 H 6.884579 9.092670 4.065599 5.634827 8.101488 38 H 8.045889 10.285417 5.828035 3.490528 9.100278 39 H 6.616715 8.665410 4.887785 3.492558 7.480133 40 H 5.157845 7.224776 2.525056 5.646198 6.245003 41 H 4.131876 4.405656 4.940106 10.687358 4.474604 42 H 7.034120 6.032843 8.284989 14.889301 6.972205 43 H 6.659073 5.958066 7.441041 14.659827 6.880312 44 H 3.261397 3.970538 4.038062 10.876865 4.124684 45 H 2.518846 4.195173 2.735910 9.114856 3.753252 46 H 5.642710 6.904545 3.002813 9.652553 6.638783 47 H 6.654703 7.874632 3.486507 10.575568 7.730459 48 H 6.076190 6.861421 4.185284 11.332550 6.939916 11 12 13 14 15 11 C 0.000000 12 C 2.523174 0.000000 13 C 3.344143 1.553574 0.000000 14 C 4.760940 2.549610 1.563921 0.000000 15 C 5.838103 3.921389 2.560043 1.535504 0.000000 16 C 5.441924 2.967715 2.521320 1.506431 2.487558 17 C 7.219222 4.774197 4.810589 3.917151 4.684438 18 C 6.664646 4.354523 4.256971 3.669097 4.360137 19 C 10.323197 8.892341 8.891096 8.910319 9.277757 20 C 7.366909 5.318010 5.262226 4.931714 5.495555 21 C 8.335840 6.337888 6.492825 6.137822 6.787532 22 C 9.205838 7.409716 7.555141 7.334376 7.902896 23 C 9.208422 7.603572 7.589381 7.528780 7.943055 24 C 8.340531 6.779583 6.571247 6.589665 6.879571 25 C 7.376942 5.594098 5.323416 5.230180 5.568493 26 C 3.218085 2.512288 1.526222 2.538056 3.003936 27 C 3.600985 3.567150 2.532945 3.629297 3.682722 28 C 4.234260 4.701978 3.806367 4.779179 4.685962 29 C 4.540680 5.063700 4.350783 5.133821 5.127451 30 C 4.237485 4.383084 3.849034 4.427705 4.660396 31 C 3.580619 3.107852 2.563038 3.125069 3.626198 32 H 3.131375 4.460443 5.201296 6.634655 7.614182 33 H 1.080494 2.855935 3.535362 4.813849 5.836646 34 H 4.362706 2.651969 1.924582 2.492058 3.080529 35 H 4.876581 2.751100 2.166613 1.092192 2.154732 36 H 8.143545 5.732282 5.869622 4.953860 5.684372 37 H 8.574746 6.486738 6.781573 6.303511 7.067465 38 H 10.033908 8.262140 8.511597 8.263925 8.883487 39 H 8.593317 7.243003 6.916174 7.065086 7.216758 40 H 6.843662 5.128180 4.620143 4.608448 4.789636 41 H 3.903622 3.806569 2.724849 3.871196 3.833383 42 H 5.364252 6.108226 5.433626 6.185581 6.095529 43 H 4.894666 5.066170 4.698287 5.102196 5.373574 44 H 2.736714 1.090446 2.190112 2.809596 4.228218 45 H 3.309679 1.090355 2.180560 2.760738 4.197427 46 H 6.018530 4.219262 2.780646 2.169148 1.091987 47 H 6.795592 4.715999 3.511013 2.171890 1.092396 48 H 5.800412 4.242635 2.824517 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226559 1.365977 0.000000 19 C 7.735266 6.613933 5.702603 0.000000 20 C 3.596536 2.537553 1.474721 4.227966 0.000000 21 C 4.717014 3.034916 2.503580 3.719743 1.400147 22 C 5.972972 4.411722 3.775513 2.453607 2.420845 23 C 6.316625 5.202915 4.267031 1.435579 2.792386 24 C 5.538292 4.939190 3.764732 2.454100 2.420861 25 C 4.155615 3.756528 2.486786 3.720530 1.399738 26 C 3.866620 6.243178 5.749498 10.262322 6.751196 27 C 4.882616 7.241897 6.556964 10.503601 7.366999 28 C 6.138339 8.535613 7.910987 11.839894 8.748602 29 C 6.585655 8.991120 8.552304 12.884276 9.541174 30 C 5.873831 8.213036 7.955477 12.697210 9.080813 31 C 4.527285 6.847138 6.598108 11.453783 7.747849 32 H 6.805603 8.010115 7.106963 8.879753 7.184244 33 H 5.698562 7.610940 7.192401 11.229918 8.046767 34 H 2.458030 4.200571 3.180721 7.074700 3.776470 35 H 2.119984 4.266770 4.328936 9.790790 5.699076 36 H 3.489965 1.079757 2.208542 6.611110 2.939742 37 H 4.822907 2.753646 2.729094 4.584933 2.160948 38 H 6.859830 5.077503 4.648855 2.674875 3.403761 39 H 6.179796 5.875614 4.633401 2.675723 3.403883 40 H 3.777977 4.022721 2.686196 4.594130 2.150692 41 H 4.904768 7.145220 6.286152 9.746456 6.909207 42 H 7.650933 10.058974 9.630219 13.903170 10.613174 43 H 6.517112 8.771338 8.654340 13.588205 9.854704 44 H 3.358047 5.097008 4.952316 9.789559 6.060340 45 H 2.577514 3.928726 3.507309 8.031033 4.422300 46 H 2.771906 4.807057 4.203492 8.591562 5.103902 47 H 2.697672 4.501486 4.416774 9.467843 5.611449 48 H 3.440310 5.716736 5.412951 10.250702 6.539064 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788821 2.426248 1.399037 0.000000 25 C 2.414116 2.788949 2.407747 1.386147 0.000000 26 C 8.007212 9.044315 9.000925 7.907753 6.705074 27 C 8.681569 9.584524 9.342162 8.136573 7.060710 28 C 10.064776 10.967944 10.702993 9.477369 8.425787 29 C 10.819747 11.822586 11.684615 10.514553 9.381522 30 C 10.294132 11.397396 11.421935 10.345975 9.123489 31 C 8.937380 10.064974 10.149482 9.124013 7.869235 32 H 7.940865 8.373547 8.098447 7.350729 6.863433 33 H 9.044922 10.002174 10.062805 9.176532 8.129807 34 H 5.095273 5.981378 5.821165 4.711856 3.530290 35 H 6.793305 8.061525 8.386168 7.534967 6.162586 36 H 2.942439 4.261684 5.272112 5.280874 4.280821 37 H 1.084443 2.133520 3.385783 3.873021 3.401677 38 H 2.147064 1.083880 2.157190 3.407922 3.872802 39 H 3.872795 3.408041 2.156645 1.083983 2.147730 40 H 3.395353 3.872502 3.390968 2.142657 1.083569 41 H 8.242517 9.030562 8.656237 7.397907 6.423845 42 H 11.897814 12.889545 12.723647 11.533985 10.422826 43 H 11.020904 12.176332 12.284320 11.254793 9.999600 44 H 6.997688 8.150112 8.470720 7.718417 6.494123 45 H 5.340737 6.428791 6.725044 6.024358 4.851013 46 H 6.462650 7.449671 7.320083 6.160173 4.928756 47 H 6.816866 7.974138 8.116889 7.144117 5.827936 48 H 7.844606 8.946764 8.938894 7.825411 6.543267 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442930 2.786012 2.380965 1.390393 0.000000 31 C 1.394848 2.378989 2.720685 2.393948 1.384266 32 H 5.566412 5.501213 6.282215 7.050893 7.102917 33 H 3.044374 3.530703 3.905625 3.892639 3.446205 34 H 3.196981 3.608852 4.993297 5.876875 5.635212 35 H 2.757766 4.039482 4.998052 5.054802 4.098662 36 H 7.296754 8.317034 9.605677 10.030729 9.208116 37 H 8.305072 9.120053 10.488747 11.129233 10.479311 38 H 10.015594 10.600575 11.984824 12.809280 12.338367 39 H 8.135381 8.179901 9.467846 10.597930 10.570896 40 H 5.900594 6.141489 7.484942 8.489698 8.322716 41 H 2.145855 1.081633 2.146143 3.402921 3.867540 42 H 3.907949 3.404621 2.147423 1.083162 2.162384 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750524 3.990059 4.925207 4.984110 4.055962 45 H 3.461279 4.469456 5.690245 6.121062 5.430033 46 H 3.332347 3.678578 4.771568 5.477343 5.249584 47 H 4.010719 4.743399 5.667719 5.991377 5.427305 48 H 2.669052 3.205849 3.957423 4.272421 3.877686 31 32 33 34 35 31 C 0.000000 32 H 6.408604 0.000000 33 H 2.985899 4.162232 0.000000 34 H 4.435170 5.011787 4.928210 0.000000 35 H 2.823034 7.125906 4.723244 3.494298 0.000000 36 H 7.844633 8.823115 8.540663 5.240568 5.211903 37 H 9.100555 8.398439 9.217980 5.625635 6.805866 38 H 10.991388 9.119409 10.834723 7.002052 8.928461 39 H 9.425219 7.399316 9.455204 4.997904 8.072704 40 H 7.126349 6.511928 7.555986 2.755454 5.623779 41 H 3.366937 5.159929 4.110283 3.168625 4.522087 42 H 3.386793 7.810612 4.654715 6.930188 6.062222 43 H 2.135495 7.896011 3.966620 6.556837 4.571286 44 H 2.819290 5.160304 2.701177 3.632083 2.565231 45 H 4.112940 4.601915 3.798861 2.537822 3.069296 46 H 4.259633 7.385554 6.174180 2.651958 3.061315 47 H 4.434047 8.584021 6.759038 3.894364 2.513398 48 H 3.078362 7.834870 5.639190 3.746437 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336550 0.000000 38 H 4.726961 2.457855 0.000000 39 H 6.291312 4.956960 4.302715 0.000000 40 H 4.746922 4.297681 4.956362 2.472536 0.000000 41 H 8.220955 8.792551 10.068922 7.338712 5.459900 42 H 11.094683 12.212316 13.880717 11.576674 9.511335 43 H 9.717282 11.122295 13.085478 11.532188 9.240454 44 H 5.987256 7.000712 8.946478 8.243102 6.076020 45 H 4.834403 5.445712 7.240953 6.599223 4.560204 46 H 5.817982 6.900192 8.476797 6.381412 4.041145 47 H 5.393504 7.007567 8.908245 7.555112 5.156916 48 H 6.714565 8.126163 9.937407 8.086663 5.700737 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518978 0.000000 44 H 4.472683 5.980970 4.535903 0.000000 45 H 4.538766 7.176185 6.086162 1.772236 0.000000 46 H 3.518013 6.437465 6.084181 4.762087 4.409451 47 H 4.912093 6.911117 6.007995 4.909455 4.851894 48 H 3.563529 5.173892 4.576216 4.425146 4.755296 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774408 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320499 0.0729796 0.0655347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5092878359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4668333665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000002 0.000004 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 7.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2593 2519. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3147 1482. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000863 0.000000299 0.000000491 2 9 0.000000636 0.000001065 0.000000868 3 9 -0.000000665 -0.000000598 -0.000000943 4 8 -0.000000038 -0.000000222 0.000001915 5 7 0.000005634 0.000000974 0.000001930 6 7 -0.000000625 -0.000003517 -0.000002698 7 7 0.000003957 0.000000337 -0.000000970 8 7 0.000000512 -0.000001020 -0.000001986 9 7 -0.000000242 -0.000003351 -0.000002280 10 6 0.000000081 -0.000001690 0.000001170 11 6 -0.000002657 -0.000003830 -0.000000613 12 6 0.000000549 0.000003483 0.000000916 13 6 -0.000000218 -0.000000640 -0.000001592 14 6 0.000000925 0.000001628 0.000000885 15 6 -0.000001808 0.000001663 -0.000000480 16 6 -0.000001557 0.000002894 0.000001247 17 6 0.000000834 0.000001176 0.000001201 18 6 -0.000000626 0.000001193 0.000001681 19 6 -0.000001445 -0.000000752 -0.000002692 20 6 0.000000562 -0.000000841 -0.000001519 21 6 0.000000687 -0.000000011 0.000000906 22 6 0.000000176 -0.000001213 -0.000000578 23 6 0.000001168 -0.000002976 -0.000001042 24 6 0.000000176 -0.000001973 0.000000099 25 6 -0.000001590 -0.000000974 -0.000000394 26 6 0.000000673 0.000002031 0.000000690 27 6 -0.000001248 -0.000000034 0.000001022 28 6 -0.000001483 0.000000160 -0.000000107 29 6 0.000000226 0.000001186 0.000000003 30 6 -0.000001243 0.000001428 0.000001561 31 6 -0.000000528 0.000001467 0.000001195 32 1 0.000002312 -0.000002077 -0.000000366 33 1 0.000001785 0.000000555 0.000000304 34 1 -0.000000626 -0.000000811 -0.000000551 35 1 -0.000000367 0.000001803 0.000000956 36 1 -0.000000316 0.000001283 0.000000433 37 1 0.000001045 -0.000000471 0.000000074 38 1 0.000000512 -0.000001435 -0.000000927 39 1 -0.000001409 -0.000001912 -0.000001644 40 1 -0.000000626 -0.000000721 -0.000001011 41 1 -0.000000949 -0.000000316 -0.000000944 42 1 -0.000000974 0.000001049 0.000000109 43 1 0.000000024 0.000001751 0.000000826 44 1 0.000001677 0.000000769 0.000001192 45 1 0.000001216 -0.000000520 0.000000123 46 1 -0.000001574 0.000000409 0.000000229 47 1 -0.000001559 0.000001959 0.000000828 48 1 -0.000001857 0.000001344 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003331 RMS 0.000000682 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 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 24 55 56 57 58 59 DE= 2.40D-10 DEPred=-8.09D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00149 0.00321 0.00388 0.00422 Eigenvalues --- 0.00472 0.00767 0.00893 0.01301 0.01367 Eigenvalues --- 0.01618 0.01829 0.01890 0.02042 0.02088 Eigenvalues --- 0.02089 0.02116 0.02154 0.02172 0.02200 Eigenvalues --- 0.02204 0.02221 0.02230 0.02234 0.02249 Eigenvalues --- 0.02259 0.02272 0.02354 0.02378 0.02402 Eigenvalues --- 0.02482 0.02548 0.03226 0.04503 0.04705 Eigenvalues --- 0.04764 0.04817 0.04945 0.05421 0.05568 Eigenvalues --- 0.05710 0.05999 0.06220 0.06646 0.07128 Eigenvalues --- 0.07259 0.08080 0.08302 0.08790 0.11058 Eigenvalues --- 0.12274 0.14092 0.14292 0.14972 0.15212 Eigenvalues --- 0.15637 0.15826 0.15931 0.15944 0.15976 Eigenvalues --- 0.16010 0.16014 0.16057 0.16673 0.17033 Eigenvalues --- 0.17829 0.19196 0.19910 0.20244 0.21499 Eigenvalues --- 0.21931 0.22262 0.22587 0.22603 0.22984 Eigenvalues --- 0.23177 0.23976 0.24178 0.24811 0.24898 Eigenvalues --- 0.25021 0.25076 0.25363 0.25942 0.27668 Eigenvalues --- 0.28582 0.29258 0.29336 0.30065 0.30765 Eigenvalues --- 0.31390 0.32929 0.33875 0.34150 0.34560 Eigenvalues --- 0.34577 0.34650 0.34823 0.35154 0.35322 Eigenvalues --- 0.35476 0.35504 0.35561 0.35587 0.35618 Eigenvalues --- 0.35729 0.35936 0.36120 0.36367 0.36943 Eigenvalues --- 0.37576 0.38158 0.39959 0.40394 0.41219 Eigenvalues --- 0.42275 0.43529 0.44355 0.44667 0.45698 Eigenvalues --- 0.46268 0.46396 0.47031 0.47293 0.47655 Eigenvalues --- 0.47900 0.48677 0.48959 0.49580 0.50326 Eigenvalues --- 0.52936 0.53262 0.53687 0.55473 0.59971 Eigenvalues --- 0.63025 0.66247 1.22448 Eigenvalue 1 is 7.49D-06 Eigenvector: D67 D63 D65 D68 D64 1 0.34867 0.33931 0.32668 0.32557 0.31621 D66 D7 D6 D5 D50 1 0.30358 -0.19218 -0.18867 -0.17799 -0.12416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.59238754D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.02183 -0.21485 -0.00017 0.00015 1.23670 Iteration 1 RMS(Cart)= 0.00007191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 -0.00001 -0.00001 -0.00002 2.55541 R8 2.54072 0.00000 -0.00001 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73485 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00001 0.00001 2.49654 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00001 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78681 R32 2.71285 0.00000 -0.00001 -0.00001 -0.00001 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00001 1.56316 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25652 0.00000 -0.00001 0.00000 -0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00001 0.00000 1.78808 A7 1.78563 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 -0.00001 0.00000 -0.00001 1.92898 A13 2.14432 0.00000 0.00001 0.00001 0.00002 2.14434 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95457 0.00000 -0.00002 0.00000 -0.00001 1.95456 A16 1.90153 0.00000 0.00001 0.00000 0.00001 1.90154 A17 1.85947 0.00000 0.00000 0.00000 0.00001 1.85947 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91787 0.00000 -0.00001 -0.00001 -0.00002 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 -0.00001 0.00001 0.00000 1.91400 A22 1.92940 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91528 0.00000 0.00000 -0.00001 -0.00001 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00001 -0.00001 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00001 1.94380 A28 1.92672 0.00000 0.00000 0.00000 -0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 -0.00001 -0.00001 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 -0.00001 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 -0.00001 1.98467 A40 2.14565 0.00000 0.00001 0.00002 0.00003 2.14568 A41 2.15277 0.00000 -0.00001 -0.00002 -0.00002 2.15275 A42 1.92598 0.00000 0.00000 0.00000 -0.00001 1.92597 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 -0.00001 -0.00001 -0.00001 2.08172 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20848 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00001 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00001 0.00001 2.09901 A67 2.13985 0.00000 0.00000 -0.00001 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08861 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00001 -0.00001 0.00000 3.14118 A85 3.14224 0.00000 0.00001 -0.00001 0.00000 3.14224 D1 0.00011 0.00000 0.00002 0.00000 0.00002 0.00013 D2 3.12786 0.00000 0.00001 0.00000 0.00001 3.12787 D3 0.00814 0.00000 -0.00001 0.00000 0.00000 0.00814 D4 -3.11271 0.00000 0.00000 0.00002 0.00002 -3.11270 D5 1.25623 0.00000 0.00002 0.00006 0.00008 1.25631 D6 -0.85783 0.00000 0.00003 0.00006 0.00009 -0.85774 D7 -2.95842 0.00000 0.00002 0.00006 0.00008 -2.95834 D8 0.00530 0.00000 0.00002 0.00000 0.00002 0.00532 D9 3.08613 0.00000 0.00000 0.00001 0.00001 3.08614 D10 -0.00646 0.00000 -0.00002 0.00000 -0.00001 -0.00647 D11 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14113 D12 -3.08075 0.00000 0.00000 -0.00001 0.00000 -3.08075 D13 0.06776 0.00000 0.00002 0.00000 0.00001 0.06778 D14 -1.58728 0.00000 0.00001 -0.00002 -0.00001 -1.58728 D15 2.55415 0.00000 0.00001 -0.00002 -0.00002 2.55414 D16 0.51009 0.00000 0.00000 -0.00003 -0.00003 0.51006 D17 1.48033 0.00000 -0.00001 -0.00001 -0.00002 1.48031 D18 -0.66143 0.00000 -0.00002 -0.00001 -0.00003 -0.66146 D19 -2.70549 0.00000 -0.00002 -0.00002 -0.00004 -2.70553 D20 -0.00263 0.00000 -0.00002 0.00000 -0.00002 -0.00265 D21 3.13202 0.00000 -0.00001 0.00000 -0.00001 3.13202 D22 -0.00105 0.00000 0.00001 0.00001 0.00001 -0.00104 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00445 0.00000 0.00001 -0.00001 0.00000 0.00445 D25 3.13880 0.00000 0.00000 -0.00001 -0.00002 3.13879 D26 -0.00835 0.00000 -0.00002 -0.00001 -0.00003 -0.00838 D27 -3.13603 0.00000 -0.00001 -0.00001 -0.00002 -3.13605 D28 0.01503 0.00000 0.00001 0.00001 0.00003 0.01506 D29 -3.13659 0.00000 0.00001 0.00000 0.00001 -3.13658 D30 0.94793 0.00000 -0.00006 0.00003 -0.00003 0.94790 D31 3.07048 0.00000 -0.00006 0.00003 -0.00003 3.07045 D32 -1.09649 0.00000 -0.00006 0.00002 -0.00004 -1.09652 D33 3.07291 0.00000 -0.00005 0.00004 -0.00002 3.07290 D34 -1.08772 0.00000 -0.00006 0.00004 -0.00002 -1.08774 D35 1.02850 0.00000 -0.00005 0.00003 -0.00002 1.02847 D36 -1.11503 0.00000 -0.00005 0.00003 -0.00002 -1.11505 D37 1.00752 0.00000 -0.00005 0.00003 -0.00002 1.00750 D38 3.12374 0.00000 -0.00004 0.00002 -0.00003 3.12371 D39 -1.04019 0.00000 -0.00002 0.00002 -0.00001 -1.04019 D40 1.09157 0.00000 -0.00002 0.00002 0.00000 1.09156 D41 -3.12858 0.00000 -0.00003 0.00002 -0.00001 -3.12858 D42 3.12970 0.00000 -0.00002 0.00001 0.00000 3.12970 D43 -1.02173 0.00000 -0.00002 0.00002 0.00000 -1.02173 D44 1.04131 0.00000 -0.00002 0.00002 0.00000 1.04131 D45 1.02524 0.00000 -0.00001 0.00002 0.00001 1.02525 D46 -3.12619 0.00000 -0.00001 0.00002 0.00001 -3.12618 D47 -1.06314 0.00000 -0.00002 0.00002 0.00001 -1.06314 D48 -0.02975 0.00000 -0.00001 0.00004 0.00003 -0.02972 D49 -3.13886 0.00000 -0.00002 0.00001 -0.00001 -3.13887 D50 2.04271 0.00000 -0.00001 0.00005 0.00003 2.04275 D51 -1.06640 0.00000 -0.00003 0.00003 0.00000 -1.06640 D52 -2.13162 0.00000 -0.00001 0.00004 0.00002 -2.13160 D53 1.04246 0.00000 -0.00003 0.00001 -0.00002 1.04244 D54 1.00614 0.00000 -0.00002 0.00001 -0.00001 1.00613 D55 3.10289 0.00000 -0.00002 0.00001 -0.00002 3.10287 D56 -1.08933 0.00000 -0.00002 0.00001 -0.00001 -1.08934 D57 -1.13241 0.00000 -0.00002 0.00001 -0.00001 -1.13242 D58 0.96434 0.00000 -0.00002 0.00001 -0.00001 0.96432 D59 3.05531 0.00000 -0.00002 0.00001 -0.00001 3.05530 D60 3.08407 0.00000 -0.00001 0.00001 0.00000 3.08407 D61 -1.10237 0.00000 -0.00002 0.00001 -0.00001 -1.10238 D62 0.98861 0.00000 -0.00002 0.00001 -0.00001 0.98860 D63 2.36915 0.00000 0.00003 -0.00009 -0.00006 2.36909 D64 -0.78762 0.00000 0.00002 -0.00009 -0.00007 -0.78769 D65 -1.76538 0.00000 0.00003 -0.00009 -0.00006 -1.76544 D66 1.36103 0.00000 0.00002 -0.00008 -0.00007 1.36097 D67 0.30913 0.00000 0.00003 -0.00009 -0.00007 0.30907 D68 -2.84763 0.00000 0.00002 -0.00009 -0.00007 -2.84771 D69 -0.01465 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13784 0.00000 0.00000 0.00000 0.00001 3.13784 D71 3.10413 0.00000 -0.00001 -0.00003 -0.00003 3.10409 D72 -0.02657 0.00000 0.00000 -0.00001 -0.00002 -0.02659 D73 2.83217 0.00000 0.00000 0.00003 0.00003 2.83220 D74 -0.30741 0.00000 0.00001 0.00003 0.00004 -0.30737 D75 -0.32081 0.00000 0.00000 0.00001 0.00001 -0.32080 D76 2.82279 0.00000 0.00001 0.00002 0.00003 2.82282 D77 3.13210 0.00000 0.00001 0.00001 0.00002 3.13211 D78 -0.02835 0.00000 0.00001 0.00001 0.00002 -0.02833 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11124 0.00000 0.00001 0.00000 0.00001 3.11125 D81 -3.13573 0.00000 -0.00001 -0.00001 -0.00002 -3.13575 D82 -0.00037 0.00000 0.00000 0.00000 -0.00001 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 -0.00001 0.00783 D84 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D87 -3.11572 0.00000 0.00000 0.00001 0.00000 -3.11571 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 -0.00001 -0.00002 -0.00003 3.13835 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D91 0.00650 0.00000 -0.00001 -0.00001 -0.00002 0.00648 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00001 0.00001 0.00002 3.14123 D94 0.00260 0.00000 0.00001 0.00001 0.00001 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 D98 -3.13537 0.00000 0.00000 -0.00001 -0.00001 -3.13538 D99 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00000 -0.00001 0.00323 D101 -3.10926 0.00000 -0.00001 -0.00002 -0.00003 -3.10929 D102 0.02671 0.00000 -0.00001 -0.00001 -0.00002 0.02669 D103 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D104 3.13756 0.00000 0.00001 0.00001 0.00002 3.13757 D105 -0.02271 0.00000 0.00001 0.00002 0.00002 -0.02269 D106 3.10816 0.00000 0.00001 0.00001 0.00003 3.10818 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 -0.00001 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00091 0.00000 -0.00001 -0.00001 -0.00001 -0.00093 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D118 3.14117 0.00000 0.00001 0.00000 0.00001 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13187 0.00000 0.00001 0.00000 0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00001 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 -0.00001 0.00001 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.598619D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992612 7.927038 6.675433 2 9 0 -2.010914 10.811175 2.836193 3 9 0 2.407367 9.475224 -0.004023 4 8 0 1.073037 8.393977 4.466425 5 7 0 1.118339 11.166407 5.086337 6 7 0 2.147521 10.903099 5.923044 7 7 0 2.707681 12.541206 4.468038 8 7 0 -0.510736 7.358308 6.485576 9 7 0 3.788685 4.283565 11.980872 10 6 0 3.071593 11.752045 5.513455 11 6 0 1.472727 12.138258 4.227519 12 6 0 -0.105102 10.395465 5.143753 13 6 0 -0.064937 9.168849 4.191175 14 6 0 -1.364862 8.318046 4.370559 15 6 0 -1.371958 7.102506 3.432380 16 6 0 -1.498443 7.858418 5.798930 17 6 0 -2.208904 7.236189 8.039534 18 6 0 -0.890447 7.007969 7.764804 19 6 0 2.997607 4.746180 11.270075 20 6 0 0.110210 6.430645 8.681417 21 6 0 -0.108022 6.400632 10.064127 22 6 0 0.832987 5.846041 10.916662 23 6 0 2.017729 5.318270 10.390634 24 6 0 2.251625 5.350907 9.011676 25 6 0 1.301241 5.904311 8.167922 26 6 0 0.060031 9.653285 2.749284 27 6 0 1.185392 9.328203 1.994112 28 6 0 1.309397 9.803596 0.698794 29 6 0 0.347723 10.603842 0.104638 30 6 0 -0.780649 10.934449 0.846714 31 6 0 -0.902939 10.458232 2.140720 32 1 0 4.040265 11.808327 5.989463 33 1 0 0.808739 12.516381 3.463575 34 1 0 0.910409 7.951849 5.318850 35 1 0 -2.220197 8.954757 4.134164 36 1 0 -2.757274 7.022569 8.944815 37 1 0 -1.011188 6.828311 10.485309 38 1 0 0.658542 5.828225 11.986262 39 1 0 3.170654 4.942505 8.607190 40 1 0 1.476342 5.926134 7.098818 41 1 0 1.959905 8.709331 2.426613 42 1 0 0.479575 10.958396 -0.910323 43 1 0 -1.564978 11.557338 0.433673 44 1 0 -0.945241 11.045651 4.897796 45 1 0 -0.212622 10.060250 6.175714 46 1 0 -0.491453 6.482529 3.613431 47 1 0 -2.267412 6.499436 3.599104 48 1 0 -1.363796 7.424681 2.388727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901198 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650511 4.243967 4.788992 0.000000 5 N 5.469794 3.870602 5.516653 2.841252 0.000000 6 N 5.986986 5.179737 6.102170 3.093857 1.352267 7 N 7.658753 5.284039 5.430448 4.457755 2.190520 8 N 2.553275 5.243168 7.423716 2.767294 4.371884 9 N 9.349256 12.643978 13.133890 8.985385 10.101429 10 C 7.263295 5.821068 6.005637 4.045630 2.083411 11 C 6.608018 3.979031 5.086379 3.773125 1.344491 12 C 4.095960 3.021550 5.801633 2.419244 1.447223 13 C 4.035457 2.884447 4.879123 1.403985 2.488311 14 C 2.848666 2.997892 5.891159 2.440964 3.846009 15 C 3.718032 3.810240 5.632225 2.952143 5.045041 16 C 1.733640 4.214167 7.179393 2.945319 4.277631 17 C 1.718209 6.316207 9.540547 4.987857 5.936204 18 C 2.539787 6.325427 8.793042 4.081126 5.338727 19 C 8.192150 11.532554 12.239997 7.956133 9.109861 20 C 3.986310 7.606237 9.485950 4.748459 6.030618 21 C 4.704682 8.678532 10.823490 6.058266 6.999640 22 C 6.078963 9.901227 11.615120 6.939392 7.898126 23 C 6.761058 10.172096 11.201829 6.741562 7.946393 24 C 6.292576 9.280105 9.915497 5.595413 7.107226 25 C 4.975553 7.967121 8.986414 4.466721 6.100760 26 C 5.264333 2.374252 3.622484 2.358095 2.978485 27 C 6.429133 3.622799 2.346782 2.645323 3.597964 28 C 7.599274 4.075310 1.344365 4.029632 4.598293 29 C 7.842096 3.614906 2.351110 4.943154 5.072243 30 C 6.921796 2.342387 3.607844 4.795045 4.651276 31 C 5.597972 1.354939 4.065016 3.684363 3.641941 32 H 8.062029 6.895954 6.635631 4.773036 3.124956 33 H 6.769666 3.354367 4.881443 4.250857 2.133458 34 H 4.132131 4.782620 5.735376 0.973937 3.229656 35 H 2.847960 2.274822 6.229754 3.357120 4.116290 36 H 2.454291 7.226745 10.619357 6.050456 6.861458 37 H 4.432652 8.681684 11.345429 6.559136 7.245885 38 H 6.777968 10.755442 12.654087 7.956308 8.735935 39 H 7.115123 9.725962 9.761206 5.784340 7.439446 40 H 4.914716 7.361695 7.994573 3.630757 5.624829 41 H 6.572052 4.511419 2.587433 2.246512 3.717470 42 H 8.876312 4.501177 2.595681 5.986473 6.034171 43 H 7.360488 2.554941 4.506252 5.764466 5.385193 44 H 4.132490 2.332561 6.142805 3.360194 2.075690 45 H 3.539584 3.866541 6.737637 2.711283 2.044940 46 H 4.209306 4.652960 5.517731 2.613208 5.167165 47 H 3.468106 4.386218 6.609947 3.937020 5.954476 48 H 4.613161 3.476683 4.914433 3.345821 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466354 6.425816 0.000000 9 N 9.121893 11.216055 7.624785 0.000000 10 C 1.319993 1.359450 5.751784 9.905549 0.000000 11 C 2.203581 1.321109 5.646314 11.277161 2.087861 12 C 2.437067 3.601742 3.345049 9.963087 3.473957 13 C 3.301813 4.374570 2.956530 9.969744 4.273072 14 C 4.629206 5.867725 2.474656 10.037577 5.725443 15 C 5.747578 6.877173 3.182631 10.375711 6.759751 16 C 4.751689 6.433604 1.302750 8.885365 6.010579 17 C 6.074882 8.066697 2.305097 7.760362 7.393083 18 C 5.271941 7.377798 1.379617 6.862353 6.578190 19 C 8.198844 10.349599 6.482524 1.159763 9.067871 20 C 5.635787 7.863738 2.463300 5.387721 6.864624 21 C 6.519835 8.772175 3.726305 4.831171 7.710783 22 C 7.227590 9.482851 4.871044 3.508565 8.311852 23 C 7.153077 9.366108 5.079800 2.595334 8.141926 24 C 6.354315 8.517807 4.247526 3.509687 7.340604 25 C 5.544687 7.727587 2.868390 4.832472 6.661557 26 C 3.999051 4.278348 4.421829 11.311896 4.595100 27 C 4.340794 4.331404 5.189468 11.487423 4.671032 28 C 5.404087 4.863837 6.540578 12.802457 5.484775 29 C 6.097760 5.325602 7.210188 13.886362 6.163857 30 C 5.860400 5.278646 6.682694 13.750729 6.106284 31 C 4.879466 4.774072 5.351740 12.528625 5.370865 32 H 2.099125 2.151192 6.384387 9.621970 1.080776 33 H 3.231719 2.148382 6.122028 12.214897 3.147495 34 H 3.256590 5.001627 1.932147 8.131625 4.376080 35 H 5.106181 6.103939 3.316631 10.931492 6.142500 36 H 6.945979 8.964521 3.347762 7.718119 8.253354 37 H 6.884447 9.092564 4.065614 5.634822 8.101332 38 H 8.045745 10.285270 5.828028 3.490530 9.100092 39 H 6.616655 8.665286 4.887738 3.492549 7.480029 40 H 5.157820 7.224706 2.525009 5.646186 6.244953 41 H 4.131930 4.405661 4.940092 10.687175 4.474657 42 H 7.034203 6.032952 8.284966 14.889140 6.972328 43 H 6.659120 5.958164 7.441022 14.659717 6.880399 44 H 3.261385 3.970544 4.038111 10.876849 4.124679 45 H 2.518832 4.195173 2.735942 9.114845 3.753242 46 H 5.642689 6.904519 3.002761 9.652414 6.638764 47 H 6.654666 7.874616 3.486444 10.575464 7.730434 48 H 6.076194 6.861435 4.185246 11.332428 6.939933 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344117 1.553579 0.000000 14 C 4.760923 2.549607 1.563921 0.000000 15 C 5.838088 3.921391 2.560048 1.535502 0.000000 16 C 5.441894 2.967704 2.521318 1.506434 2.487561 17 C 7.219151 4.774155 4.810575 3.917167 4.684465 18 C 6.664596 4.354515 4.256958 3.669096 4.360124 19 C 10.323065 8.892303 8.891007 8.910257 9.277652 20 C 7.366851 5.318009 5.262196 4.931694 5.495508 21 C 8.335773 6.337885 6.492799 6.137820 6.787505 22 C 9.205753 7.409706 7.555097 7.334358 7.902845 23 C 9.208325 7.603557 7.589317 7.528736 7.942970 24 C 8.340442 6.779569 6.571177 6.589602 6.879462 25 C 7.376875 5.594093 5.323361 5.230123 5.568395 26 C 3.218070 2.512286 1.526220 2.538054 3.003946 27 C 3.600982 3.567164 2.532943 3.629286 3.682714 28 C 4.234291 4.701998 3.806367 4.779162 4.685941 29 C 4.540727 5.063709 4.350779 5.133800 5.127429 30 C 4.237534 4.383083 3.849027 4.427681 4.660376 31 C 3.580642 3.107843 2.563029 3.125052 3.626191 32 H 3.131382 4.460434 5.201285 6.634630 7.614170 33 H 1.080494 2.855939 3.535348 4.813854 5.836648 34 H 4.362708 2.652015 1.924588 2.492030 3.080479 35 H 4.876585 2.751097 2.166617 1.092191 2.154726 36 H 8.143467 5.732235 5.869607 4.953875 5.684402 37 H 8.574690 6.486741 6.781566 6.303536 7.067471 38 H 10.033818 8.262128 8.511555 8.263915 8.883446 39 H 8.593214 7.242980 6.916084 7.065000 7.216619 40 H 6.843599 5.128174 4.620079 4.608371 4.789513 41 H 3.903606 3.806593 2.724852 3.871189 3.833375 42 H 5.364312 6.108238 5.433623 6.185557 6.095501 43 H 4.894730 5.066166 4.698279 5.102170 5.373549 44 H 2.736719 1.090445 2.190122 2.809607 4.228230 45 H 3.309680 1.090355 2.180551 2.760710 4.197403 46 H 6.018502 4.219268 2.780651 2.169149 1.091989 47 H 6.795575 4.715990 3.511012 2.171884 1.092395 48 H 5.800415 4.242645 2.824531 2.173882 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735239 6.613947 5.702594 0.000000 20 C 3.596530 2.537559 1.474719 4.227959 0.000000 21 C 4.717024 3.034937 2.503584 3.719738 1.400148 22 C 5.972973 4.411744 3.775515 2.453604 2.420845 23 C 6.316610 5.202933 4.267031 1.435572 2.792388 24 C 5.538263 4.939197 3.764725 2.454088 2.420860 25 C 4.155586 3.756528 2.486777 3.720521 1.399735 26 C 3.866618 6.243169 5.749482 10.262208 6.751157 27 C 4.882610 7.241884 6.556941 10.503454 7.366946 28 C 6.138328 8.535601 7.910963 11.839742 8.748549 29 C 6.585639 8.991107 8.552281 12.884140 9.541127 30 C 5.873810 8.213020 7.955455 12.697100 9.080773 31 C 4.527268 6.847124 6.598089 11.453685 7.747815 32 H 6.805539 8.009952 7.106841 8.879522 7.184107 33 H 5.698561 7.610913 7.192386 11.229809 8.046739 34 H 2.458002 4.200524 3.180673 7.074588 3.776405 35 H 2.119984 4.266792 4.328944 9.790751 5.699073 36 H 3.489970 1.079758 2.208548 6.611160 2.939765 37 H 4.822934 2.753671 2.729104 4.584928 2.160949 38 H 6.859836 5.077526 4.648857 2.674878 3.403760 39 H 6.179753 5.875617 4.633389 2.675714 3.403879 40 H 3.777933 4.022715 2.686186 4.594118 2.150690 41 H 4.904768 7.145208 6.286129 9.746292 6.909149 42 H 7.650915 10.058960 9.630195 13.903029 10.613125 43 H 6.517087 8.771322 8.654319 13.588108 9.854669 44 H 3.358054 5.096995 4.952334 9.789552 6.060366 45 H 2.577473 3.928649 3.507288 8.031029 4.422306 46 H 2.771914 4.807081 4.203472 8.591428 5.103838 47 H 2.697662 4.501516 4.416751 9.467741 5.611392 48 H 3.440312 5.716761 5.412939 10.250588 6.539017 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788818 2.426244 1.399034 0.000000 25 C 2.414114 2.788947 2.407747 1.386148 0.000000 26 C 8.007180 9.044260 9.000842 7.907661 6.705002 27 C 8.681516 9.584442 9.342051 8.136457 7.060623 28 C 10.064726 10.967864 10.702880 9.477249 8.425697 29 C 10.819709 11.822521 11.684515 10.514442 9.381436 30 C 10.294106 11.397349 11.421856 10.345880 9.123412 31 C 8.937359 10.064934 10.149412 9.123928 7.869166 32 H 7.940675 8.373336 8.098258 7.350596 6.863333 33 H 9.044895 10.002126 10.062733 9.176457 8.129756 34 H 5.095206 5.981297 5.821072 4.711764 3.530209 35 H 6.793327 8.061533 8.386146 7.534921 6.162544 36 H 2.942482 4.261734 5.272161 5.280908 4.280842 37 H 1.084441 2.133518 3.385782 3.873017 3.401674 38 H 2.147061 1.083879 2.157191 3.407918 3.872799 39 H 3.872792 3.408039 2.156643 1.083982 2.147727 40 H 3.395352 3.872500 3.390966 2.142656 1.083569 41 H 8.242453 9.030465 8.656111 7.397781 6.423753 42 H 11.897774 12.889478 12.723543 11.533870 10.422737 43 H 11.020889 12.176297 12.284251 11.254705 9.999527 44 H 6.997722 8.150140 8.470735 7.718424 6.494135 45 H 5.340739 6.428798 6.725056 6.024375 4.851031 46 H 6.462600 7.449593 7.319970 6.160040 4.928639 47 H 6.816836 7.974087 8.116801 7.144001 5.827826 48 H 7.844579 8.946711 8.938803 7.825296 6.543168 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405830 1.385361 0.000000 29 C 2.824974 2.428797 1.385002 0.000000 30 C 2.442927 2.786012 2.380966 1.390396 0.000000 31 C 1.394847 2.378988 2.720686 2.393948 1.384265 32 H 5.566438 5.501285 6.282338 7.051015 7.103009 33 H 3.044355 3.530675 3.905622 3.892659 3.446248 34 H 3.196983 3.608857 4.993303 5.876877 5.635209 35 H 2.757766 4.039470 4.998033 5.054778 4.098635 36 H 7.296744 8.317020 9.605664 10.030715 9.208099 37 H 8.305063 9.120025 10.488723 11.129223 10.479315 38 H 10.015541 10.600494 11.984745 12.809220 12.338327 39 H 8.135262 8.179756 9.467693 10.597786 10.570770 40 H 5.900512 6.141396 7.484844 8.489598 8.322622 41 H 2.145853 1.081633 2.146144 3.402920 3.867540 42 H 3.907948 3.404622 2.147423 1.083162 2.162387 43 H 3.410004 3.868921 3.377564 2.162371 1.083405 44 H 2.750520 3.990063 4.925212 4.984106 4.055949 45 H 3.461269 4.469467 5.690261 6.121066 5.430021 46 H 3.332354 3.678568 4.771546 5.477323 5.249567 47 H 4.010729 4.743393 5.667701 5.991358 5.427288 48 H 2.669075 3.205850 3.957407 4.272403 3.877671 31 32 33 34 35 31 C 0.000000 32 H 6.408653 0.000000 33 H 2.985928 4.162236 0.000000 34 H 4.435165 5.011800 4.928219 0.000000 35 H 2.823017 7.125895 4.723274 3.494280 0.000000 36 H 7.844619 8.822931 8.540633 5.240523 5.211925 37 H 9.100561 8.398236 9.217973 5.625582 6.805918 38 H 10.991355 9.119170 10.834675 7.001971 8.928481 39 H 9.425106 7.399204 9.455106 4.997804 8.072632 40 H 7.126263 6.511878 7.555928 2.755374 5.623711 41 H 3.366936 5.159997 4.110244 3.168636 4.522080 42 H 3.386794 7.810758 4.654745 6.930190 6.062194 43 H 2.135496 7.896110 3.966687 6.556832 4.571256 44 H 2.819276 5.160298 2.701200 3.632125 2.565246 45 H 4.112919 4.601903 3.798876 2.537867 3.069266 46 H 4.259626 7.385534 6.174167 2.651899 3.061312 47 H 4.434042 8.583992 6.759046 3.894300 2.513387 48 H 3.078364 7.834891 5.639204 3.746403 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.727014 2.457850 0.000000 39 H 6.291342 4.956955 4.302713 0.000000 40 H 4.746934 4.297680 4.956359 2.472530 0.000000 41 H 8.220942 8.792509 10.068823 7.338557 5.459809 42 H 11.094668 12.212306 13.880655 11.576524 9.511232 43 H 9.717265 11.122310 13.085453 11.532069 9.240360 44 H 5.987238 7.000758 8.946508 8.243093 6.076020 45 H 4.834323 5.445709 7.240955 6.599238 4.560223 46 H 5.818010 6.900174 8.476727 6.381248 4.041004 47 H 5.393538 7.007573 8.908207 7.554967 5.156779 48 H 6.714593 8.126170 9.937364 8.086515 5.700613 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518979 0.000000 44 H 4.472695 5.980967 4.535889 0.000000 45 H 4.538790 7.176192 6.086146 1.772236 0.000000 46 H 3.518002 6.437440 6.084160 4.762100 4.409436 47 H 4.912084 6.911092 6.007973 4.909461 4.851853 48 H 3.563530 5.173866 4.576195 4.425160 4.755281 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729807 0.0655359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5159988680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4735442985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000060 0.000018 -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 5.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3001 2531. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2406 73. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 -0.000000721 0.000001990 -0.000000071 2 9 0.000000041 0.000001995 -0.000000026 3 9 -0.000000973 -0.000000372 -0.000000823 4 8 -0.000001688 -0.000000035 0.000001095 5 7 0.000002224 0.000002126 -0.000002066 6 7 0.000002760 -0.000003159 0.000003574 7 7 -0.000000837 -0.000001696 0.000000149 8 7 -0.000000277 0.000002524 0.000000578 9 7 -0.000001216 -0.000002810 -0.000003222 10 6 0.000000872 -0.000001202 -0.000003045 11 6 0.000005156 0.000001200 0.000000798 12 6 0.000000098 -0.000002700 0.000000989 13 6 -0.000001229 0.000000584 0.000000904 14 6 -0.000001334 0.000000731 0.000002825 15 6 -0.000000082 0.000000880 0.000000989 16 6 0.000001036 -0.000000583 0.000000075 17 6 0.000000553 0.000001445 -0.000000881 18 6 0.000000009 -0.000001576 -0.000000672 19 6 0.000002566 -0.000003859 0.000002136 20 6 0.000000252 -0.000000234 0.000000597 21 6 0.000000607 -0.000000962 -0.000000245 22 6 0.000000323 -0.000000715 -0.000000792 23 6 -0.000002189 -0.000000604 -0.000002635 24 6 -0.000000133 -0.000001719 -0.000002658 25 6 0.000000460 -0.000001315 -0.000000391 26 6 -0.000001207 -0.000000782 0.000000649 27 6 0.000000690 -0.000000306 -0.000001153 28 6 -0.000001234 0.000000627 0.000001462 29 6 -0.000001155 0.000000641 0.000000158 30 6 -0.000000074 0.000001696 0.000000417 31 6 -0.000000423 0.000002179 0.000000971 32 1 0.000001730 -0.000002307 -0.000000671 33 1 0.000001360 -0.000000755 0.000000901 34 1 -0.000000268 0.000000884 -0.000001381 35 1 -0.000000518 0.000002887 0.000000870 36 1 0.000000580 0.000001833 0.000000909 37 1 0.000000184 0.000000069 0.000000264 38 1 0.000000597 -0.000001470 -0.000000259 39 1 -0.000000770 -0.000002294 -0.000001617 40 1 -0.000000806 -0.000001206 -0.000000797 41 1 -0.000000950 -0.000000290 -0.000000719 42 1 -0.000001027 0.000001089 0.000000382 43 1 0.000000193 0.000001894 0.000000989 44 1 0.000001595 0.000001013 0.000000699 45 1 0.000001575 0.000000852 0.000000765 46 1 -0.000002438 0.000001066 -0.000000219 47 1 -0.000002168 0.000001297 0.000000355 48 1 -0.000001745 0.000001451 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003467 RMS 0.000000749 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 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 24 55 56 57 58 59 60 DE= 1.64D-10 DEPred=-5.60D-10 R=-2.92D-01 Trust test=-2.92D-01 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00173 0.00350 0.00409 0.00435 Eigenvalues --- 0.00566 0.00798 0.00896 0.01277 0.01573 Eigenvalues --- 0.01677 0.01855 0.01890 0.01975 0.02081 Eigenvalues --- 0.02118 0.02143 0.02156 0.02189 0.02198 Eigenvalues --- 0.02221 0.02226 0.02235 0.02244 0.02257 Eigenvalues --- 0.02278 0.02331 0.02340 0.02376 0.02476 Eigenvalues --- 0.02497 0.02654 0.03341 0.04451 0.04704 Eigenvalues --- 0.04846 0.04952 0.05263 0.05446 0.05606 Eigenvalues --- 0.05792 0.06057 0.06245 0.06843 0.07207 Eigenvalues --- 0.07502 0.07930 0.08461 0.09111 0.11445 Eigenvalues --- 0.12075 0.14304 0.15004 0.15147 0.15428 Eigenvalues --- 0.15694 0.15840 0.15915 0.15923 0.15977 Eigenvalues --- 0.15989 0.16024 0.16035 0.16785 0.17736 Eigenvalues --- 0.18582 0.19786 0.20102 0.21276 0.21595 Eigenvalues --- 0.21843 0.22098 0.22568 0.22779 0.23172 Eigenvalues --- 0.23479 0.23822 0.24344 0.24820 0.24950 Eigenvalues --- 0.25072 0.25354 0.25573 0.26091 0.27722 Eigenvalues --- 0.28866 0.29388 0.29877 0.30120 0.31232 Eigenvalues --- 0.32851 0.33555 0.33827 0.33934 0.34525 Eigenvalues --- 0.34586 0.34692 0.34794 0.35167 0.35365 Eigenvalues --- 0.35503 0.35544 0.35595 0.35600 0.35684 Eigenvalues --- 0.35730 0.35910 0.36292 0.36508 0.37299 Eigenvalues --- 0.37819 0.38234 0.39917 0.40583 0.41199 Eigenvalues --- 0.42390 0.43724 0.44315 0.45045 0.45450 Eigenvalues --- 0.45908 0.46386 0.47014 0.47322 0.47697 Eigenvalues --- 0.47892 0.48622 0.48867 0.49594 0.50581 Eigenvalues --- 0.53070 0.53233 0.53867 0.55476 0.59989 Eigenvalues --- 0.62716 0.66318 1.22786 Eigenvalue 1 is 1.77D-05 Eigenvector: D65 D63 D67 D76 D75 1 -0.31852 -0.31532 -0.30776 0.28077 0.28070 D74 D73 D66 D64 D68 1 0.24992 0.24985 -0.22479 -0.22159 -0.21403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.66167348D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.11090 -0.06207 0.92295 0.02820 0.00001 Iteration 1 RMS(Cart)= 0.00015355 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 3.27610 0.00000 0.00000 0.00001 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55541 0.00000 0.00001 -0.00001 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73485 0.00000 0.00001 -0.00001 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49654 0.00000 -0.00001 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 -0.00001 0.00001 0.00000 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64511 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78808 0.00000 -0.00001 0.00000 -0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 -0.00001 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00001 0.00000 0.00001 2.00929 A10 2.12266 0.00000 -0.00001 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00001 0.00001 0.00000 2.14434 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20984 A15 1.95456 0.00000 0.00000 -0.00001 0.00000 1.95455 A16 1.90154 0.00000 -0.00001 0.00001 0.00000 1.90154 A17 1.85947 0.00000 -0.00001 0.00000 -0.00001 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00001 -0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00001 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 -0.00001 1.92940 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94380 0.00000 0.00000 0.00001 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00001 1.92672 A29 1.88490 0.00000 -0.00001 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91492 A31 1.90247 0.00000 0.00000 0.00000 0.00001 1.90248 A32 1.88983 0.00000 0.00000 -0.00001 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14568 0.00000 -0.00002 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0.00000 0.00000 0.00728 D86 3.13912 0.00000 0.00001 -0.00001 0.00000 3.13912 D87 -3.11571 0.00000 -0.00001 0.00001 0.00000 -3.11571 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13835 0.00000 0.00002 -0.00001 0.00000 3.13835 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00648 0.00000 0.00001 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00001 0.00000 -3.13118 D93 3.14123 0.00000 -0.00001 0.00001 0.00000 3.14123 D94 0.00261 0.00000 -0.00001 0.00001 0.00000 0.00262 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00001 -0.00001 0.00000 -3.13538 D99 3.13858 0.00000 -0.00001 0.00001 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D101 -3.10929 0.00000 0.00000 0.00000 0.00001 -3.10928 D102 0.02669 0.00000 0.00001 -0.00001 0.00000 0.02669 D103 0.00160 0.00000 0.00000 0.00000 -0.00001 0.00159 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02269 0.00000 -0.00001 -0.00001 -0.00002 -0.02271 D106 3.10818 0.00000 0.00000 -0.00001 -0.00001 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13615 0.00000 -0.00001 0.00001 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13995 0.00000 0.00001 0.00000 0.00000 3.13995 D117 0.00063 0.00000 -0.00001 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000797 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-7.256019D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992711 7.926706 6.675319 2 9 0 -2.010975 10.811183 2.836145 3 9 0 2.407372 9.475281 -0.003993 4 8 0 1.072957 8.393948 4.466389 5 7 0 1.118389 11.166304 5.086406 6 7 0 2.147511 10.902879 5.923151 7 7 0 2.707889 12.540950 4.468176 8 7 0 -0.510730 7.358384 6.485569 9 7 0 3.788808 4.283854 11.980909 10 6 0 3.071678 11.751738 5.513598 11 6 0 1.472905 12.138128 4.227610 12 6 0 -0.105116 10.395461 5.143752 13 6 0 -0.064997 9.168857 4.191157 14 6 0 -1.364934 8.318086 4.370552 15 6 0 -1.372104 7.102586 3.432319 16 6 0 -1.498476 7.858382 5.798900 17 6 0 -2.208965 7.235902 8.039422 18 6 0 -0.890458 7.007901 7.764753 19 6 0 2.997703 4.746439 11.270123 20 6 0 0.110232 6.430671 8.681389 21 6 0 -0.108003 6.400699 10.064098 22 6 0 0.833031 5.846185 10.916658 23 6 0 2.017798 5.318452 10.390656 24 6 0 2.251698 5.351052 9.011698 25 6 0 1.301291 5.904378 8.167919 26 6 0 0.059980 9.653303 2.749270 27 6 0 1.185359 9.328236 1.994117 28 6 0 1.309386 9.803640 0.698806 29 6 0 0.347718 10.603883 0.104637 30 6 0 -0.780669 10.934479 0.846695 31 6 0 -0.902981 10.458253 2.140697 32 1 0 4.040339 11.807919 5.989640 33 1 0 0.808983 12.516323 3.463644 34 1 0 0.910380 7.951921 5.318872 35 1 0 -2.220259 8.954839 4.134225 36 1 0 -2.757340 7.022147 8.944667 37 1 0 -1.011193 6.828354 10.485255 38 1 0 0.658586 5.828399 11.986259 39 1 0 3.170750 4.942678 8.607232 40 1 0 1.476393 5.926175 7.098814 41 1 0 1.959871 8.709370 2.426627 42 1 0 0.479584 10.958445 -0.910320 43 1 0 -1.564995 11.557365 0.433643 44 1 0 -0.945189 11.045718 4.897759 45 1 0 -0.212707 10.060242 6.175705 46 1 0 -0.491608 6.482577 3.613309 47 1 0 -2.267567 6.499532 3.599052 48 1 0 -1.363976 7.424803 2.388678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901354 0.000000 3 F 8.727668 5.419669 0.000000 4 O 4.650521 4.243979 4.788972 0.000000 5 N 5.469990 3.870751 5.516629 2.841204 0.000000 6 N 5.987090 5.179868 6.102180 3.093793 1.352267 7 N 7.658954 5.284251 5.430372 4.457649 2.190518 8 N 2.553278 5.243172 7.423677 2.767227 4.371721 9 N 9.349260 12.643979 13.133817 8.985362 10.101159 10 C 7.263421 5.821234 6.005612 4.045526 2.083402 11 C 6.608258 3.979244 5.086300 3.773043 1.344490 12 C 4.096175 3.021618 5.801604 2.419242 1.447223 13 C 4.035530 2.884462 4.879117 1.403986 2.488307 14 C 2.848647 2.997883 5.891182 2.440953 3.845996 15 C 3.717874 3.810153 5.632260 2.952159 5.045034 16 C 1.733642 4.214215 7.179386 2.945282 4.277614 17 C 1.718210 6.316322 9.540540 4.987850 5.936299 18 C 2.539791 6.325479 8.793011 4.081094 5.338663 19 C 8.192154 11.532561 12.239940 7.956115 9.109602 20 C 3.986313 7.606266 9.485903 4.748424 6.030465 21 C 4.704685 8.678535 10.823429 6.058223 6.999461 22 C 6.078966 9.901226 11.615055 6.939354 7.897907 23 C 6.761059 10.172106 11.201773 6.741539 7.946155 24 C 6.292574 9.280133 9.915451 5.595398 7.107001 25 C 4.975551 7.967161 8.986373 4.466701 6.100577 26 C 5.264401 2.374256 3.622485 2.358091 2.978524 27 C 6.429168 3.622802 2.346781 2.645308 3.597948 28 C 7.599317 4.075310 1.344366 4.029616 4.598300 29 C 7.842168 3.614906 2.351110 4.943143 5.072305 30 C 6.921898 2.342384 3.607843 4.795040 4.651378 31 C 5.598080 1.354938 4.065017 3.684363 3.642043 32 H 8.062119 6.896116 6.635618 4.772928 3.124946 33 H 6.769957 3.354613 4.881321 4.250783 2.133458 34 H 4.132154 4.782638 5.735373 0.973934 3.229484 35 H 2.847963 2.274824 6.229821 3.357113 4.116285 36 H 2.454296 7.226887 10.619352 6.050454 6.861596 37 H 4.432652 8.681669 11.345357 6.559079 7.245723 38 H 6.777975 10.755430 12.654017 7.956268 8.735710 39 H 7.115122 9.725999 9.761169 5.784339 7.439215 40 H 4.914709 7.361752 7.994544 3.630748 5.624669 41 H 6.572063 4.511424 2.587429 2.246494 3.717397 42 H 8.876384 4.501174 2.595683 5.986462 6.034236 43 H 7.360610 2.554937 4.506251 5.764463 5.385322 44 H 4.132832 2.332630 6.142728 3.360190 2.075689 45 H 3.539776 3.866567 6.737630 2.711315 2.044936 46 H 4.209148 4.652879 5.517720 2.613226 5.167147 47 H 3.467864 4.386137 6.609997 3.937028 5.954468 48 H 4.613022 3.476550 4.914509 3.345858 5.238197 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.466095 6.425603 0.000000 9 N 9.121500 11.215577 7.624796 0.000000 10 C 1.319992 1.359450 5.751515 9.905033 0.000000 11 C 2.203587 1.321108 5.646161 11.276820 2.087855 12 C 2.437061 3.601740 3.344971 9.962986 3.473945 13 C 3.301792 4.374546 2.956487 9.969719 4.273039 14 C 4.629146 5.867708 2.474670 10.037610 5.725386 15 C 5.747535 6.877147 3.182724 10.375869 6.759699 16 C 4.751592 6.433567 1.302749 8.885373 6.010485 17 C 6.074883 8.066770 2.305095 7.760360 7.393088 18 C 5.271774 7.377679 1.379616 6.862356 6.578009 19 C 8.198456 10.349149 6.482539 1.159762 9.067374 20 C 5.635515 7.863492 2.463305 5.387724 6.864315 21 C 6.519541 8.771903 3.726287 4.831184 7.710450 22 C 7.227249 9.482505 4.871036 3.508579 8.311447 23 C 7.152709 9.365707 5.079811 2.595337 8.141469 24 C 6.353956 8.517414 4.247554 3.509677 7.340153 25 C 5.544374 7.727270 2.868423 4.832466 6.661179 26 C 3.999093 4.278384 4.421797 11.311865 4.595135 27 C 4.340800 4.331351 5.189429 11.487373 4.671007 28 C 5.404124 4.863829 6.540544 12.802399 5.484795 29 C 6.097849 5.325703 7.210166 13.886314 6.163959 30 C 5.860516 5.278818 6.682680 13.750696 6.106429 31 C 4.879565 4.774219 5.351725 12.528602 5.370985 32 H 2.099122 2.151188 6.384084 9.621337 1.080776 33 H 3.231724 2.148380 6.121929 12.214610 3.147490 34 H 3.256348 5.001391 1.932102 8.131593 4.375813 35 H 5.106128 6.103963 3.316622 10.931488 6.142468 36 H 6.946021 8.964647 3.347757 7.718100 8.253406 37 H 6.884182 9.092335 4.065573 5.634845 8.101044 38 H 8.045404 10.284919 5.828014 3.490550 9.099687 39 H 6.616290 8.664857 4.887778 3.492526 7.479550 40 H 5.157535 7.224409 2.525064 5.646178 6.244600 41 H 4.131872 4.405503 4.940045 10.687118 4.474540 42 H 7.034301 6.033066 8.284946 14.889087 6.972445 43 H 6.659261 5.958393 7.441017 14.659690 6.880586 44 H 3.261384 3.970547 4.038109 10.876789 4.124675 45 H 2.518819 4.195169 2.735849 9.114778 3.753229 46 H 5.642640 6.904453 3.002879 9.652620 6.638687 47 H 6.654609 7.874597 3.486558 10.575653 7.730375 48 H 6.076187 6.861440 4.185326 11.332591 6.939922 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344106 1.553578 0.000000 14 C 4.760932 2.549601 1.563914 0.000000 15 C 5.838085 3.921388 2.560046 1.535504 0.000000 16 C 5.441901 2.967733 2.521318 1.506433 2.487550 17 C 7.219272 4.774295 4.810619 3.917157 4.684390 18 C 6.664539 4.354534 4.256959 3.669102 4.360152 19 C 10.322745 8.892208 8.890988 8.910295 9.277813 20 C 7.366688 5.317971 5.262181 4.931711 5.495592 21 C 8.335583 6.337818 6.492764 6.137810 6.787569 22 C 9.205507 7.409621 7.555063 7.334361 7.902942 23 C 9.208041 7.603472 7.589298 7.528767 7.943112 24 C 8.340169 6.779502 6.571174 6.589655 6.879628 25 C 7.376660 5.594049 5.323363 5.230176 5.568541 26 C 3.218105 2.512289 1.526219 2.538058 3.003927 27 C 3.600926 3.567141 2.532939 3.629303 3.682738 28 C 4.234268 4.701979 3.806362 4.779181 4.685954 29 C 4.540800 5.063712 4.350780 5.133817 5.127410 30 C 4.237682 4.383105 3.849030 4.427690 4.660327 31 C 3.580784 3.107872 2.563035 3.125055 3.626136 32 H 3.131375 4.460422 5.201248 6.634558 7.614104 33 H 1.080494 2.855941 3.535343 4.813896 5.836666 34 H 4.362524 2.651940 1.924587 2.492075 3.080614 35 H 4.876629 2.751066 2.166610 1.092193 2.154734 36 H 8.143639 5.732407 5.869662 4.953865 5.684306 37 H 8.574529 6.486669 6.781512 6.303493 7.067486 38 H 10.033565 8.262034 8.511513 8.263908 8.883532 39 H 8.592919 7.242916 6.916094 7.065073 7.216817 40 H 6.843404 5.128153 4.620102 4.608448 4.789683 41 H 3.903467 3.806552 2.724846 3.871211 3.833436 42 H 5.364388 6.108241 5.433623 6.185576 6.095482 43 H 4.894927 5.066201 4.698285 5.102176 5.373483 44 H 2.736720 1.090445 2.190122 2.809646 4.228245 45 H 3.309678 1.090355 2.180554 2.760673 4.197392 46 H 6.018466 4.219276 2.780648 2.169149 1.091990 47 H 6.795585 4.715989 3.511011 2.171888 1.092396 48 H 5.800430 4.242637 2.824535 2.173885 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226562 1.365975 0.000000 19 C 7.735250 6.613943 5.702598 0.000000 20 C 3.596532 2.537557 1.474720 4.227963 0.000000 21 C 4.717008 3.034949 2.503581 3.719742 1.400146 22 C 5.972965 4.411750 3.775514 2.453606 2.420845 23 C 6.316617 5.202926 4.267032 1.435575 2.792388 24 C 5.538283 4.939180 3.764727 2.454092 2.420859 25 C 4.155607 3.756509 2.486778 3.720525 1.399734 26 C 3.866623 6.243208 5.749482 10.262186 6.751142 27 C 4.882604 7.241893 6.556920 10.503416 7.366912 28 C 6.138328 8.535614 7.910946 11.839698 8.748515 29 C 6.585655 8.991148 8.552283 12.884105 9.541110 30 C 5.873836 8.213088 7.955475 12.697078 9.080772 31 C 4.527295 6.847196 6.598112 11.453671 7.747817 32 H 6.805417 8.009915 7.106613 8.878913 7.183735 33 H 5.698615 7.611084 7.192381 11.229547 8.046632 34 H 2.458000 4.200522 3.180648 7.074562 3.776369 35 H 2.119984 4.266782 4.328934 9.790751 5.699063 36 H 3.489968 1.079757 2.208540 6.611135 2.939750 37 H 4.822895 2.753698 2.729093 4.584936 2.160944 38 H 6.859822 5.077542 4.648858 2.674875 3.403761 39 H 6.179783 5.875595 4.633392 2.675714 3.403878 40 H 3.777968 4.022685 2.686185 4.594125 2.150688 41 H 4.904750 7.145192 6.286092 9.746248 6.909101 42 H 7.650931 10.059001 9.630197 13.902990 10.613107 43 H 6.517123 8.771409 8.654351 13.588092 9.854679 44 H 3.358169 5.097241 4.952435 9.789501 6.060399 45 H 2.577475 3.928789 3.507307 8.030961 4.422277 46 H 2.771900 4.807004 4.203514 8.591640 5.103954 47 H 2.697649 4.501396 4.416779 9.467932 5.611491 48 H 3.440304 5.716694 5.412966 10.250753 6.539097 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407682 1.399591 0.000000 24 C 2.788817 2.426242 1.399034 0.000000 25 C 2.414112 2.788946 2.407748 1.386148 0.000000 26 C 8.007144 9.044224 9.000820 7.907654 6.705001 27 C 8.681466 9.584391 9.342012 8.136431 7.060600 28 C 10.064675 10.967810 10.702836 9.477218 8.425672 29 C 10.819672 11.822480 11.684483 10.514424 9.381427 30 C 10.294083 11.397321 11.421837 10.345877 9.123419 31 C 8.937338 10.064910 10.149400 9.123933 7.869180 32 H 7.940276 8.372850 8.097703 7.350048 6.862877 33 H 9.044762 10.001937 10.062509 9.176244 8.129600 34 H 5.095151 5.981247 5.821042 4.711753 3.530200 35 H 6.793280 8.061495 8.386141 7.534947 6.162573 36 H 2.942500 4.261737 5.272135 5.280863 4.280797 37 H 1.084442 2.133525 3.385786 3.873016 3.401670 38 H 2.147065 1.083879 2.157187 3.407915 3.872798 39 H 3.872790 3.408035 2.156641 1.083982 2.147729 40 H 3.395349 3.872499 3.390969 2.142659 1.083569 41 H 8.242392 9.030406 8.656063 7.397744 6.423717 42 H 11.897737 12.889435 12.723509 11.533849 10.422726 43 H 11.020876 12.176277 12.284240 11.254710 9.999544 44 H 6.997724 8.150114 8.470702 7.718407 6.494150 45 H 5.340676 6.428724 6.724994 6.024336 4.851011 46 H 6.462704 7.449737 7.320160 6.160250 4.928821 47 H 6.816913 7.974204 8.116970 7.144194 5.827993 48 H 7.844636 8.946805 8.938946 7.825467 6.543314 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442927 2.786011 2.380965 1.390396 0.000000 31 C 1.394848 2.378989 2.720686 2.393950 1.384266 32 H 5.566473 5.501268 6.282369 7.051129 7.103161 33 H 3.044375 3.530591 3.905557 3.892701 3.446396 34 H 3.196988 3.608858 4.993303 5.876882 5.635216 35 H 2.757797 4.039520 4.998095 5.054843 4.098688 36 H 7.296795 8.317035 9.605685 10.030770 9.208187 37 H 8.305011 9.119960 10.488660 11.129173 10.479276 38 H 10.015497 10.600437 11.984685 12.809170 12.338289 39 H 8.135268 8.179742 9.467672 10.597777 10.570776 40 H 5.900529 6.141388 7.484833 8.489604 8.322645 41 H 2.145855 1.081632 2.146142 3.402919 3.867539 42 H 3.907949 3.404622 2.147424 1.083162 2.162386 43 H 3.410004 3.868920 3.377562 2.162370 1.083405 44 H 2.750489 3.990002 4.925146 4.984059 4.055929 45 H 3.461273 4.469463 5.690257 6.121069 5.430029 46 H 3.332313 3.678556 4.771516 5.477263 5.249489 47 H 4.010720 4.743425 5.667728 5.991356 5.427254 48 H 2.669062 3.205908 3.957448 4.272388 3.877600 31 32 33 34 35 31 C 0.000000 32 H 6.408773 0.000000 33 H 2.986078 4.162230 0.000000 34 H 4.435175 5.011516 4.928075 0.000000 35 H 2.823053 7.125849 4.723364 3.494300 0.000000 36 H 7.844710 8.822938 8.540858 5.240519 5.211919 37 H 9.100523 8.397892 9.217866 5.625509 6.805833 38 H 10.991321 9.118682 10.834479 7.001914 8.928427 39 H 9.425122 7.398615 9.454868 4.997812 8.072682 40 H 7.126295 6.511451 7.555789 2.755397 5.623774 41 H 3.366938 5.159885 4.110090 3.168634 4.522127 42 H 3.386795 7.810892 4.654787 6.930195 6.062262 43 H 2.135496 7.896307 3.966898 6.556842 4.571304 44 H 2.819271 5.160295 2.701201 3.632086 2.565261 45 H 4.112928 4.601890 3.798876 2.537815 3.069173 46 H 4.259555 7.385442 6.174142 2.652072 3.061317 47 H 4.434001 8.583913 6.759088 3.894427 2.513400 48 H 3.078284 7.834874 5.639227 3.746543 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.336663 0.000000 38 H 4.727036 2.457862 0.000000 39 H 6.291288 4.956954 4.302707 0.000000 40 H 4.746876 4.297673 4.956358 2.472536 0.000000 41 H 8.220927 8.792436 10.068759 7.338533 5.459785 42 H 11.094723 12.212256 13.880604 11.576511 9.511235 43 H 9.717377 11.122282 13.085424 11.532082 9.240392 44 H 5.987527 7.000759 8.946471 8.243072 6.076053 45 H 4.834494 5.445632 7.240869 6.599209 4.560230 46 H 5.817908 6.900230 8.476862 6.381491 4.041208 47 H 5.393385 7.007596 8.908313 7.555194 5.156968 48 H 6.714505 8.126177 9.937445 8.086723 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472627 5.980918 4.535888 0.000000 45 H 4.538781 7.176195 6.086160 1.772241 0.000000 46 H 3.518035 6.437377 6.084070 4.762122 4.409461 47 H 4.912148 6.911091 6.007919 4.909494 4.851830 48 H 3.563638 5.173851 4.576095 4.425144 4.755264 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320441 0.0729827 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5183489340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4758944774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000311 -0.000055 0.000011 Rot= 1.000000 0.000001 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001431 0.000002299 0.000001657 2 9 0.000000753 0.000001805 0.000001396 3 9 -0.000001264 -0.000000201 -0.000000511 4 8 0.000000818 0.000002421 -0.000002957 5 7 -0.000001746 -0.000000445 -0.000002049 6 7 0.000002403 0.000000605 -0.000000845 7 7 0.000000274 -0.000002861 0.000002388 8 7 0.000000047 0.000000363 0.000000783 9 7 -0.000000329 -0.000002143 -0.000001173 10 6 0.000006462 -0.000000173 -0.000000515 11 6 0.000002871 0.000000198 -0.000000524 12 6 0.000000473 -0.000000253 0.000000201 13 6 0.000001219 -0.000001285 0.000002632 14 6 -0.000001618 0.000000356 0.000001614 15 6 -0.000000683 0.000000330 0.000000353 16 6 -0.000002509 0.000000282 0.000000008 17 6 0.000000320 0.000000875 0.000000648 18 6 -0.000000459 0.000000148 -0.000000347 19 6 0.000000488 -0.000004819 -0.000002514 20 6 -0.000000646 -0.000000019 0.000000008 21 6 0.000000459 -0.000001389 0.000001400 22 6 -0.000001082 -0.000000066 -0.000000383 23 6 -0.000001077 -0.000000149 -0.000001450 24 6 0.000000045 -0.000001673 -0.000003055 25 6 0.000001779 -0.000001431 -0.000000482 26 6 -0.000000724 0.000000563 0.000000959 27 6 0.000000120 0.000000147 -0.000000630 28 6 -0.000000669 0.000000472 -0.000000478 29 6 -0.000001520 0.000000884 0.000001147 30 6 0.000000098 0.000001583 0.000000074 31 6 0.000000082 0.000001577 0.000000237 32 1 0.000002098 -0.000002289 -0.000000388 33 1 0.000001020 -0.000001029 0.000001202 34 1 -0.000001718 -0.000001528 0.000000124 35 1 -0.000000181 0.000001361 0.000000839 36 1 -0.000000127 0.000001425 0.000000978 37 1 0.000000420 -0.000000159 0.000000671 38 1 0.000000116 -0.000001155 -0.000000395 39 1 -0.000000650 -0.000002229 -0.000001998 40 1 -0.000000451 -0.000001460 -0.000000938 41 1 -0.000001089 -0.000000517 -0.000000576 42 1 -0.000000848 0.000001028 0.000000224 43 1 0.000000157 0.000001928 0.000001144 44 1 0.000000749 0.000000666 0.000001155 45 1 0.000000584 0.000000865 0.000000379 46 1 -0.000002374 0.000001541 -0.000000047 47 1 -0.000001753 0.000001856 0.000000423 48 1 -0.000001773 0.000001692 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006462 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002872 RMS 0.000000700 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 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 24 55 56 57 58 59 60 61 DE= 1.55D-10 DEPred=-7.26D-10 R=-2.14D-01 Trust test=-2.14D-01 RLast= 7.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00059 0.00202 0.00268 0.00382 0.00417 Eigenvalues --- 0.00543 0.00791 0.00895 0.01123 0.01418 Eigenvalues --- 0.01686 0.01799 0.01862 0.02019 0.02089 Eigenvalues --- 0.02121 0.02146 0.02155 0.02173 0.02197 Eigenvalues --- 0.02221 0.02222 0.02241 0.02245 0.02258 Eigenvalues --- 0.02278 0.02330 0.02330 0.02376 0.02474 Eigenvalues --- 0.02519 0.02715 0.03342 0.04483 0.04508 Eigenvalues --- 0.04813 0.04911 0.04989 0.05436 0.05548 Eigenvalues --- 0.05631 0.05942 0.06327 0.06838 0.07077 Eigenvalues --- 0.07542 0.08196 0.08428 0.09121 0.10362 Eigenvalues --- 0.12134 0.14226 0.14969 0.15034 0.15159 Eigenvalues --- 0.15753 0.15824 0.15908 0.15946 0.15984 Eigenvalues --- 0.15999 0.16025 0.16030 0.16820 0.17904 Eigenvalues --- 0.18172 0.19789 0.19947 0.20631 0.21319 Eigenvalues --- 0.21934 0.22059 0.22494 0.22742 0.23188 Eigenvalues --- 0.23442 0.23955 0.24349 0.24830 0.24957 Eigenvalues --- 0.24964 0.25180 0.25618 0.26165 0.27250 Eigenvalues --- 0.28092 0.29412 0.29490 0.30194 0.30803 Eigenvalues --- 0.32894 0.33018 0.33854 0.34318 0.34569 Eigenvalues --- 0.34673 0.34716 0.34805 0.35058 0.35366 Eigenvalues --- 0.35503 0.35544 0.35581 0.35598 0.35698 Eigenvalues --- 0.35730 0.35889 0.36175 0.36636 0.37362 Eigenvalues --- 0.37604 0.38047 0.40322 0.40761 0.41268 Eigenvalues --- 0.42407 0.43746 0.44163 0.45023 0.45703 Eigenvalues --- 0.46166 0.46330 0.47057 0.47303 0.47786 Eigenvalues --- 0.47896 0.48515 0.48963 0.49705 0.50851 Eigenvalues --- 0.53116 0.53148 0.54033 0.55329 0.59836 Eigenvalues --- 0.62827 0.67136 1.23088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.18528244D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09015 0.10949 0.27915 0.51359 0.00763 Iteration 1 RMS(Cart)= 0.00010680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00001 0.00000 0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 0.00000 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64511 0.00000 0.00000 0.00000 0.00001 2.64512 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 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0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-8.752388D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992631 7.926897 6.675388 2 9 0 -2.010953 10.811185 2.836182 3 9 0 2.407336 9.475264 -0.004037 4 8 0 1.073008 8.393960 4.466381 5 7 0 1.118393 11.166350 5.086333 6 7 0 2.147552 10.903020 5.923067 7 7 0 2.707779 12.541107 4.468061 8 7 0 -0.510712 7.358329 6.485568 9 7 0 3.788659 4.283618 11.980967 10 6 0 3.071650 11.751944 5.513488 11 6 0 1.472826 12.138186 4.227517 12 6 0 -0.105082 10.395454 5.143745 13 6 0 -0.064961 9.168844 4.191161 14 6 0 -1.364893 8.318057 4.370561 15 6 0 -1.372037 7.102546 3.432341 16 6 0 -1.498442 7.858383 5.798915 17 6 0 -2.208901 7.236077 8.039489 18 6 0 -0.890424 7.007936 7.764780 19 6 0 2.997600 4.746250 11.270160 20 6 0 0.110243 6.430659 8.681415 21 6 0 -0.108044 6.400604 10.064115 22 6 0 0.832957 5.846044 10.916677 23 6 0 2.017744 5.318340 10.390685 24 6 0 2.251700 5.351020 9.011738 25 6 0 1.301325 5.904398 8.167957 26 6 0 0.059993 9.653291 2.749269 27 6 0 1.185358 9.328220 1.994095 28 6 0 1.309365 9.803629 0.698784 29 6 0 0.347689 10.603877 0.104633 30 6 0 -0.780683 10.934476 0.846710 31 6 0 -0.902975 10.458247 2.140713 32 1 0 4.040312 11.808206 5.989517 33 1 0 0.808860 12.516303 3.463552 34 1 0 0.910413 7.951868 5.318829 35 1 0 -2.220220 8.954799 4.134213 36 1 0 -2.757268 7.022432 8.944766 37 1 0 -1.011253 6.828227 10.485268 38 1 0 0.658465 5.828187 11.986269 39 1 0 3.170765 4.942668 8.607282 40 1 0 1.476467 5.926247 7.098860 41 1 0 1.959873 8.709347 2.426589 42 1 0 0.479539 10.958439 -0.910326 43 1 0 -1.565012 11.557367 0.433672 44 1 0 -0.945197 11.045673 4.897789 45 1 0 -0.212611 10.060248 6.175708 46 1 0 -0.491528 6.482561 3.613336 47 1 0 -2.267487 6.499472 3.599080 48 1 0 -1.363918 7.424753 2.388696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650514 4.243978 4.788975 0.000000 5 N 5.469887 3.870675 5.516612 2.841223 0.000000 6 N 5.987050 5.179813 6.102174 3.093858 1.352270 7 N 7.658845 5.284137 5.430406 4.457725 2.190518 8 N 2.553277 5.243182 7.423704 2.767276 4.371826 9 N 9.349254 12.644039 13.133985 8.985470 10.101401 10 C 7.263367 5.821155 6.005636 4.045622 2.083410 11 C 6.608126 3.979128 5.086305 3.773081 1.344490 12 C 4.096052 3.021593 5.801608 2.419235 1.447227 13 C 4.035475 2.884465 4.879122 1.403982 2.488310 14 C 2.848642 2.997899 5.891175 2.440964 3.846012 15 C 3.717961 3.810200 5.632241 2.952158 5.045040 16 C 1.733637 4.214201 7.179391 2.945309 4.277644 17 C 1.718208 6.316248 9.540540 4.987857 5.936250 18 C 2.539791 6.325453 8.793033 4.081123 5.338710 19 C 8.192150 11.532607 12.240078 7.956208 9.109820 20 C 3.986314 7.606262 9.485954 4.748471 6.030568 21 C 4.704666 8.678554 10.823509 6.058298 6.999628 22 C 6.078948 9.901255 11.615158 6.939439 7.898104 23 C 6.761055 10.172132 11.201877 6.741612 7.946333 24 C 6.292589 9.280145 9.915533 5.595450 7.107126 25 C 4.975573 7.967156 8.986425 4.466734 6.100656 26 C 5.264347 2.374255 3.622486 2.358090 2.978494 27 C 6.429137 3.622803 2.346781 2.645310 3.597936 28 C 7.599282 4.075310 1.344365 4.029618 4.598268 29 C 7.842115 3.614904 2.351110 4.943144 5.072247 30 C 6.921829 2.342384 3.607843 4.795040 4.651307 31 C 5.598006 1.354939 4.065017 3.684362 3.641979 32 H 8.062088 6.896042 6.635655 4.773040 3.124954 33 H 6.769777 3.354456 4.881312 4.250783 2.133449 34 H 4.132145 4.782636 5.735365 0.973935 3.229582 35 H 2.847941 2.274829 6.229788 3.357117 4.116288 36 H 2.454289 7.226786 10.619350 6.050457 6.861509 37 H 4.432620 8.681697 11.345442 6.559166 7.245909 38 H 6.777946 10.755471 12.654136 7.956365 8.735939 39 H 7.115146 9.726011 9.761254 5.784381 7.439324 40 H 4.914750 7.361734 7.994571 3.630747 5.624691 41 H 6.572048 4.511424 2.587430 2.246497 3.717417 42 H 8.876331 4.501173 2.595682 5.986463 6.034176 43 H 7.360531 2.554937 4.506250 5.764464 5.385240 44 H 4.132627 2.332605 6.142764 3.360185 2.075696 45 H 3.539685 3.866572 6.737624 2.711297 2.044938 46 H 4.209250 4.652914 5.517705 2.613217 5.167150 47 H 3.468003 4.386193 6.609974 3.937030 5.954481 48 H 4.613088 3.476611 4.914481 3.345855 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466274 6.425746 0.000000 9 N 9.121834 11.215979 7.624818 0.000000 10 C 1.319994 1.359448 5.751705 9.905467 0.000000 11 C 2.203584 1.321105 5.646259 11.277114 2.087856 12 C 2.437073 3.601745 3.345019 9.963100 3.473960 13 C 3.301829 4.374577 2.956511 9.969799 4.273088 14 C 4.629208 5.867735 2.474663 10.037633 5.725449 15 C 5.747593 6.877178 3.182688 10.375844 6.759765 16 C 4.751683 6.433613 1.302750 8.885389 6.010576 17 C 6.074898 8.066734 2.305095 7.760347 7.393102 18 C 5.271895 7.377765 1.379616 6.862358 6.578142 19 C 8.198768 10.349510 6.482556 1.159762 9.067772 20 C 5.635700 7.863659 2.463311 5.387724 6.864530 21 C 6.519796 8.772142 3.726309 4.831174 7.710739 22 C 7.227538 9.482800 4.871055 3.508569 8.311790 23 C 7.152979 9.366003 5.079821 2.595339 8.141808 24 C 6.354166 8.517650 4.247557 3.509688 7.340428 25 C 5.544533 7.727436 2.868419 4.832473 6.661385 26 C 3.999090 4.278376 4.421818 11.311966 4.595142 27 C 4.340810 4.331388 5.189456 11.487506 4.671045 28 C 5.404105 4.863826 6.540569 12.802541 5.484793 29 C 6.097800 5.325635 7.210185 13.886441 6.163906 30 C 5.860456 5.278713 6.682696 13.750799 6.106352 31 C 4.879522 4.774139 5.351740 12.528690 5.370931 32 H 2.099124 2.151190 6.384300 9.621862 1.080776 33 H 3.231717 2.148382 6.121973 12.214854 3.147491 34 H 3.256518 5.001545 1.932140 8.131694 4.376004 35 H 5.106173 6.103953 3.316626 10.931519 6.142501 36 H 6.945997 8.964564 3.347760 7.718080 8.253377 37 H 6.884450 9.092578 4.065605 5.634829 8.101338 38 H 8.045727 10.285254 5.828038 3.490535 9.100068 39 H 6.616477 8.665091 4.887777 3.492547 7.479815 40 H 5.157626 7.224514 2.525048 5.646188 6.244738 41 H 4.131922 4.405605 4.940076 10.687267 4.474638 42 H 7.034245 6.032988 8.284964 14.889222 6.972379 43 H 6.659186 5.958253 7.441029 14.659783 6.880481 44 H 3.261386 3.970545 4.038109 10.876864 4.124677 45 H 2.518821 4.195165 2.735917 9.114858 3.753231 46 H 5.642699 6.904499 3.002841 9.652595 6.638766 47 H 6.654676 7.874628 3.486504 10.575582 7.730446 48 H 6.076228 6.861455 4.185300 11.332583 6.939969 11 12 13 14 15 11 C 0.000000 12 C 2.523169 0.000000 13 C 3.344114 1.553576 0.000000 14 C 4.760934 2.549611 1.563919 0.000000 15 C 5.838084 3.921393 2.560048 1.535505 0.000000 16 C 5.441914 2.967731 2.521319 1.506430 2.487557 17 C 7.219204 4.774207 4.810581 3.917150 4.684441 18 C 6.664581 4.354522 4.256954 3.669095 4.360152 19 C 10.323007 8.892305 8.891054 8.910310 9.277783 20 C 7.366797 5.317995 5.262198 4.931709 5.495576 21 C 8.335759 6.337892 6.492811 6.137822 6.787550 22 C 9.205723 7.409709 7.555119 7.334373 7.902916 23 C 9.208250 7.603542 7.589344 7.528773 7.943082 24 C 8.340325 6.779535 6.571199 6.589656 6.879606 25 C 7.376760 5.594052 5.323368 5.230171 5.568526 26 C 3.218076 2.512284 1.526222 2.538057 3.003930 27 C 3.600933 3.567145 2.532943 3.629297 3.682723 28 C 4.234245 4.701978 3.806366 4.779176 4.685947 29 C 4.540728 5.063704 4.350783 5.133814 5.127419 30 C 4.237579 4.383092 3.849034 4.427693 4.660351 31 C 3.580694 3.107858 2.563038 3.125060 3.626162 32 H 3.131377 4.460436 5.201306 6.634636 7.614192 33 H 1.080493 2.855931 3.535317 4.813849 5.836614 34 H 4.362628 2.651980 1.924583 2.492052 3.080546 35 H 4.876602 2.751082 2.166610 1.092193 2.154734 36 H 8.143529 5.732288 5.869613 4.953858 5.684374 37 H 8.574716 6.486764 6.781573 6.303514 7.067474 38 H 10.033818 8.262146 8.511583 8.263924 8.883502 39 H 8.593068 7.242937 6.916113 7.065073 7.216796 40 H 6.843449 5.128116 4.620080 4.608437 4.789678 41 H 3.903523 3.806564 2.724849 3.871201 3.833402 42 H 5.364313 6.108233 5.433627 6.185573 6.095490 43 H 4.894800 5.066185 4.698289 5.102183 5.373517 44 H 2.736728 1.090446 2.190119 2.809626 4.228236 45 H 3.309679 1.090355 2.180557 2.760713 4.197420 46 H 6.018471 4.219268 2.780640 2.169148 1.091987 47 H 6.795584 4.716000 3.511015 2.171891 1.092396 48 H 5.800416 4.242645 2.824540 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735263 6.613934 5.702600 0.000000 20 C 3.596536 2.537557 1.474722 4.227962 0.000000 21 C 4.717018 3.034917 2.503580 3.719739 1.400148 22 C 5.972974 4.411723 3.775512 2.453605 2.420844 23 C 6.316624 5.202919 4.267031 1.435577 2.792386 24 C 5.538290 4.939197 3.764734 2.454096 2.420861 25 C 4.155612 3.756535 2.486788 3.720526 1.399737 26 C 3.866620 6.243174 5.749481 10.262269 6.751165 27 C 4.882608 7.241882 6.556935 10.503526 7.366952 28 C 6.138331 8.535600 7.910959 11.839815 8.748555 29 C 6.585650 8.991116 8.552284 12.884208 9.541138 30 C 5.873828 8.213040 7.955466 12.697160 9.080788 31 C 4.527286 6.847144 6.598100 11.453742 7.747829 32 H 6.805529 8.009957 7.106779 8.879395 7.183994 33 H 5.698578 7.610971 7.192374 11.229757 8.046691 34 H 2.458008 4.200532 3.180675 7.074650 3.776418 35 H 2.119982 4.266769 4.328932 9.790775 5.699069 36 H 3.489962 1.079758 2.208548 6.611124 2.939756 37 H 4.822911 2.753640 2.729093 4.584930 2.160949 38 H 6.859832 5.077501 4.648854 2.674874 3.403760 39 H 6.179791 5.875621 4.633401 2.675721 3.403881 40 H 3.777974 4.022732 2.686201 4.594125 2.150693 41 H 4.904759 7.145197 6.286117 9.746372 6.909153 42 H 7.650926 10.058970 9.630199 13.903099 10.613136 43 H 6.517112 8.771351 8.654336 13.588164 9.854688 44 H 3.358113 5.097082 4.952368 9.789560 6.060374 45 H 2.577507 3.928714 3.507304 8.031031 4.422298 46 H 2.771916 4.807077 4.203525 8.591609 5.103944 47 H 2.697655 4.501472 4.416774 9.467861 5.611458 48 H 3.440309 5.716735 5.412967 10.250738 6.539089 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007195 9.044288 9.000879 7.907694 6.705019 27 C 8.681535 9.584477 9.342095 8.136493 7.060636 28 C 10.064743 10.967898 10.702923 9.477284 8.425712 29 C 10.819727 11.822553 11.684556 10.514479 9.381456 30 C 10.294124 11.397377 11.421892 10.345917 9.123437 31 C 8.937376 10.064960 10.149447 9.123964 7.869190 32 H 7.940615 8.373256 8.098113 7.350388 6.863133 33 H 9.044884 10.002101 10.062666 9.176352 8.129652 34 H 5.095235 5.981337 5.821115 4.711797 3.530224 35 H 6.793301 8.061518 8.386156 7.534954 6.162574 36 H 2.942447 4.261694 5.272129 5.280895 4.280842 37 H 1.084443 2.133520 3.385783 3.873021 3.401677 38 H 2.147062 1.083879 2.157190 3.407920 3.872800 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395355 3.872501 3.390965 2.142656 1.083569 41 H 8.242474 9.030506 8.656160 7.397817 6.423763 42 H 11.897793 12.889511 12.723586 11.533908 10.422758 43 H 11.020907 12.176324 12.284287 11.254743 9.999556 44 H 6.997743 8.150152 8.470730 7.718406 6.494118 45 H 5.340752 6.428803 6.725043 6.024343 4.850994 46 H 6.462687 7.449711 7.320131 6.160229 4.928810 47 H 6.816865 7.974142 8.116907 7.144148 5.827965 48 H 7.844626 8.946789 8.938928 7.825455 6.543307 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566490 5.501317 6.282377 7.051081 7.103088 33 H 3.044313 3.530570 3.905515 3.892607 3.446257 34 H 3.196981 3.608850 4.993295 5.876874 5.635211 35 H 2.757776 4.039494 4.998065 5.054813 4.098665 36 H 7.296750 8.317018 9.605664 10.030726 9.208120 37 H 8.305072 9.120037 10.488734 11.129233 10.479324 38 H 10.015575 10.600537 11.984787 12.809257 12.338359 39 H 8.135305 8.179802 9.467740 10.597834 10.570818 40 H 5.900524 6.141399 7.484850 8.489615 8.322647 41 H 2.145856 1.081632 2.146142 3.402920 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750503 3.990031 4.925177 4.984083 4.055942 45 H 3.461273 4.469460 5.690252 6.121064 5.430027 46 H 3.332314 3.678541 4.771512 5.477274 5.249512 47 H 4.010724 4.743409 5.667719 5.991364 5.427281 48 H 2.669067 3.205886 3.957436 4.272397 3.877633 31 32 33 34 35 31 C 0.000000 32 H 6.408726 0.000000 33 H 2.985947 4.162233 0.000000 34 H 4.435170 5.011730 4.928127 0.000000 35 H 2.823036 7.125894 4.723286 3.494288 0.000000 36 H 7.844640 8.822938 8.540703 5.240530 5.211899 37 H 9.100569 8.398230 9.218000 5.625607 6.805866 38 H 10.991384 9.119131 10.834677 7.002018 8.928456 39 H 9.425152 7.398947 9.454973 4.997840 8.072687 40 H 7.126288 6.511634 7.555792 2.755370 5.623767 41 H 3.366938 5.160001 4.110114 3.168626 4.522102 42 H 3.386794 7.810829 4.654697 6.930187 6.062231 43 H 2.135497 7.896201 3.966737 6.556837 4.571286 44 H 2.819276 5.160293 2.701205 3.632105 2.565246 45 H 4.112930 4.601889 3.798869 2.537851 3.069237 46 H 4.259576 7.385547 6.174099 2.651982 3.061315 47 H 4.434030 8.584007 6.759034 3.894360 2.513410 48 H 3.078320 7.834940 5.639164 3.746480 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336542 0.000000 38 H 4.726964 2.457853 0.000000 39 H 6.291334 4.956959 4.302714 0.000000 40 H 4.746946 4.297683 4.956361 2.472532 0.000000 41 H 8.220932 8.792525 10.068874 7.338603 5.459802 42 H 11.094679 12.212316 13.880694 11.576574 9.511250 43 H 9.717296 11.122319 13.085482 11.532118 9.240391 44 H 5.987328 7.000795 8.946532 8.243067 6.075992 45 H 4.834386 5.445740 7.240976 6.599198 4.560170 46 H 5.818005 6.900220 8.476833 6.381470 4.041208 47 H 5.393490 7.007552 8.908241 7.555152 5.156960 48 H 6.714562 8.126173 9.937428 8.086712 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472658 5.980943 4.535895 0.000000 45 H 4.538779 7.176190 6.086159 1.772236 0.000000 46 H 3.517998 6.437389 6.084101 4.762103 4.409466 47 H 4.912113 6.911098 6.007959 4.909484 4.851871 48 H 3.563594 5.173859 4.576140 4.425148 4.755292 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320476 0.0729809 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5139097243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4714552065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000220 0.000024 0.000003 Rot= 1.000000 0.000000 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.34D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2406 73. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 -0.000000160 0.000001408 0.000001703 2 9 0.000000472 0.000001553 0.000001203 3 9 -0.000000848 -0.000000219 -0.000000667 4 8 0.000000206 -0.000001331 0.000000401 5 7 0.000001355 -0.000000149 0.000000311 6 7 0.000001549 -0.000000049 0.000000084 7 7 0.000003043 -0.000000457 -0.000000578 8 7 0.000000360 0.000000190 -0.000000228 9 7 -0.000000249 -0.000002689 -0.000001790 10 6 0.000001568 -0.000003167 0.000000268 11 6 -0.000000620 -0.000001200 -0.000000011 12 6 0.000000892 0.000000326 0.000000421 13 6 -0.000000848 0.000001222 -0.000000901 14 6 -0.000000465 0.000000869 -0.000000597 15 6 -0.000001793 0.000002008 -0.000000032 16 6 0.000000368 0.000002377 0.000000300 17 6 0.000000473 0.000000978 0.000001034 18 6 -0.000000520 -0.000000070 0.000001393 19 6 -0.000000273 -0.000002656 -0.000002491 20 6 -0.000000269 -0.000000374 -0.000000610 21 6 0.000000254 -0.000000036 -0.000000741 22 6 -0.000000111 -0.000001329 -0.000000180 23 6 0.000000578 -0.000002223 -0.000000276 24 6 -0.000000260 -0.000001667 -0.000001199 25 6 -0.000001605 -0.000000789 -0.000000754 26 6 -0.000000100 0.000000201 0.000000186 27 6 -0.000000744 0.000000275 -0.000000139 28 6 -0.000001866 0.000000437 -0.000000190 29 6 -0.000000413 0.000000626 0.000000296 30 6 -0.000000012 0.000001482 0.000000582 31 6 -0.000000136 0.000001432 0.000001044 32 1 0.000002205 -0.000002180 -0.000000704 33 1 0.000001484 0.000000701 0.000000430 34 1 -0.000000647 -0.000000390 -0.000000347 35 1 -0.000000092 0.000001259 0.000000997 36 1 0.000000372 0.000000856 0.000000334 37 1 0.000001092 -0.000000368 0.000000234 38 1 0.000000781 -0.000001193 -0.000000600 39 1 -0.000000910 -0.000002163 -0.000001648 40 1 -0.000000841 -0.000000863 -0.000000787 41 1 -0.000000959 -0.000000446 -0.000000513 42 1 -0.000000818 0.000001030 0.000000496 43 1 -0.000000023 0.000001945 0.000001187 44 1 0.000001907 0.000000974 0.000000942 45 1 0.000001122 -0.000000024 0.000000693 46 1 -0.000001388 0.000000399 0.000000059 47 1 -0.000001526 0.000002095 0.000000664 48 1 -0.000001587 0.000001392 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001354 RMS 0.000000333 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 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 24 55 56 57 58 59 60 61 62 DE= -6.35D-10 DEPred=-8.75D-10 R= 7.26D-01 Trust test= 7.26D-01 RLast= 5.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00173 0.00217 0.00330 0.00409 0.00469 Eigenvalues --- 0.00721 0.00882 0.00935 0.01242 0.01569 Eigenvalues --- 0.01658 0.01851 0.01907 0.02018 0.02083 Eigenvalues --- 0.02122 0.02152 0.02161 0.02198 0.02208 Eigenvalues --- 0.02221 0.02233 0.02245 0.02256 0.02279 Eigenvalues --- 0.02285 0.02331 0.02346 0.02408 0.02483 Eigenvalues --- 0.02579 0.02899 0.03324 0.04189 0.04552 Eigenvalues --- 0.04842 0.04919 0.05029 0.05411 0.05501 Eigenvalues --- 0.05648 0.06040 0.06054 0.06921 0.07102 Eigenvalues --- 0.07621 0.07970 0.08737 0.09095 0.11245 Eigenvalues --- 0.12266 0.14304 0.14981 0.15072 0.15556 Eigenvalues --- 0.15598 0.15832 0.15913 0.15967 0.15984 Eigenvalues --- 0.16001 0.16036 0.16044 0.16932 0.18250 Eigenvalues --- 0.18612 0.19645 0.19787 0.21288 0.21696 Eigenvalues --- 0.21915 0.22158 0.22581 0.22984 0.23187 Eigenvalues --- 0.23535 0.24135 0.24367 0.24834 0.24922 Eigenvalues --- 0.25003 0.25311 0.25724 0.26404 0.28216 Eigenvalues --- 0.28526 0.29636 0.29989 0.30900 0.31355 Eigenvalues --- 0.32846 0.33412 0.33915 0.34341 0.34565 Eigenvalues --- 0.34597 0.34758 0.34989 0.35145 0.35418 Eigenvalues --- 0.35503 0.35560 0.35581 0.35601 0.35643 Eigenvalues --- 0.35738 0.35842 0.36339 0.36550 0.37112 Eigenvalues --- 0.37974 0.38372 0.39534 0.41002 0.41224 Eigenvalues --- 0.42392 0.43642 0.44274 0.45067 0.45874 Eigenvalues --- 0.46275 0.46615 0.46997 0.47238 0.47589 Eigenvalues --- 0.47951 0.48709 0.49052 0.49798 0.51006 Eigenvalues --- 0.52861 0.53302 0.54301 0.55239 0.60117 Eigenvalues --- 0.63127 0.67149 1.23070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-6.84573970D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26384 0.11667 0.16843 0.09615 0.35492 Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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0.00000 -0.00001 -0.00001 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00351 0.00000 0.00000 0.00000 -0.00001 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.518899D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992650 7.926889 6.675393 2 9 0 -2.010947 10.811186 2.836176 3 9 0 2.407363 9.475267 -0.004010 4 8 0 1.072993 8.393951 4.466397 5 7 0 1.118384 11.166353 5.086345 6 7 0 2.147559 10.902988 5.923049 7 7 0 2.707789 12.541078 4.468046 8 7 0 -0.510727 7.358339 6.485577 9 7 0 3.788719 4.283724 11.980953 10 6 0 3.071667 11.751892 5.513455 11 6 0 1.472819 12.138189 4.227528 12 6 0 -0.105088 10.395459 5.143752 13 6 0 -0.064968 9.168845 4.191168 14 6 0 -1.364905 8.318069 4.370568 15 6 0 -1.372051 7.102554 3.432353 16 6 0 -1.498457 7.858399 5.798925 17 6 0 -2.208925 7.236046 8.039486 18 6 0 -0.890447 7.007918 7.764780 19 6 0 2.997640 4.746307 11.270138 20 6 0 0.110223 6.430642 8.681410 21 6 0 -0.108059 6.400577 10.064111 22 6 0 0.832957 5.846034 10.916667 23 6 0 2.017756 5.318360 10.390668 24 6 0 2.251705 5.351049 9.011718 25 6 0 1.301311 5.904407 8.167946 26 6 0 0.059996 9.653286 2.749275 27 6 0 1.185367 9.328216 1.994108 28 6 0 1.309385 9.803626 0.698799 29 6 0 0.347715 10.603877 0.104643 30 6 0 -0.780661 10.934479 0.846712 31 6 0 -0.902963 10.458249 2.140713 32 1 0 4.040344 11.808123 5.989459 33 1 0 0.808839 12.516337 3.463589 34 1 0 0.910386 7.951859 5.318843 35 1 0 -2.220229 8.954812 4.134215 36 1 0 -2.757302 7.022374 8.944750 37 1 0 -1.011274 6.828179 10.485270 38 1 0 0.658473 5.828174 11.986260 39 1 0 3.170778 4.942720 8.607256 40 1 0 1.476451 5.926266 7.098848 41 1 0 1.959877 8.709340 2.426608 42 1 0 0.479574 10.958443 -0.910314 43 1 0 -1.564984 11.557375 0.433668 44 1 0 -0.945194 11.045686 4.897790 45 1 0 -0.212625 10.060250 6.175715 46 1 0 -0.491552 6.482559 3.613366 47 1 0 -2.267511 6.499495 3.599083 48 1 0 -1.363911 7.424757 2.388707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901275 0.000000 3 F 8.727660 5.419668 0.000000 4 O 4.650512 4.243976 4.788980 0.000000 5 N 5.469900 3.870674 5.516607 2.841234 0.000000 6 N 5.987064 5.179805 6.102124 3.093831 1.352270 7 N 7.658859 5.284126 5.430353 4.457714 2.190518 8 N 2.553276 5.243180 7.423704 2.767264 4.371822 9 N 9.349256 12.644004 13.133911 8.985415 10.101331 10 C 7.263380 5.821144 6.005559 4.045589 2.083409 11 C 6.608139 3.979123 5.086300 3.773094 1.344491 12 C 4.096068 3.021595 5.801605 2.419239 1.447225 13 C 4.035487 2.884462 4.879122 1.403983 2.488313 14 C 2.848648 2.997893 5.891184 2.440961 3.846009 15 C 3.717954 3.810192 5.632258 2.952151 5.045039 16 C 1.733638 4.214199 7.179397 2.945301 4.277638 17 C 1.718208 6.316269 9.540548 4.987855 5.936274 18 C 2.539789 6.325465 8.793035 4.081117 5.338727 19 C 8.192152 11.532580 12.240012 7.956158 9.109769 20 C 3.986311 7.606266 9.485943 4.748456 6.030575 21 C 4.704668 8.678565 10.823499 6.058285 6.999638 22 C 6.078950 9.901255 11.615131 6.939415 7.898096 23 C 6.761055 10.172115 11.201830 6.741574 7.946303 24 C 6.292585 9.280119 9.915481 5.595405 7.107090 25 C 4.975565 7.967139 8.986393 4.466701 6.100639 26 C 5.264361 2.374255 3.622486 2.358092 2.978499 27 C 6.429150 3.622802 2.346780 2.645315 3.597939 28 C 7.599298 4.075311 1.344364 4.029623 4.598268 29 C 7.842134 3.614905 2.351109 4.943147 5.072245 30 C 6.921851 2.342386 3.607842 4.795043 4.651304 31 C 5.598026 1.354939 4.065016 3.684364 3.641978 32 H 8.062102 6.896027 6.635550 4.772992 3.124953 33 H 6.769789 3.354456 4.881355 4.250820 2.133451 34 H 4.132135 4.782632 5.735371 0.973935 3.229596 35 H 2.847955 2.274825 6.229798 3.357116 4.116285 36 H 2.454286 7.226812 10.619358 6.050457 6.861545 37 H 4.432627 8.681724 11.345447 6.559165 7.245937 38 H 6.777951 10.755475 12.654110 7.956342 8.735932 39 H 7.115139 9.725972 9.761183 5.784324 7.439270 40 H 4.914740 7.361709 7.994536 3.630709 5.624669 41 H 6.572056 4.511423 2.587430 2.246502 3.717421 42 H 8.876351 4.501174 2.595682 5.986467 6.034171 43 H 7.360556 2.554941 4.506248 5.764467 5.385236 44 H 4.132656 2.332610 6.142760 3.360190 2.075686 45 H 3.539696 3.866573 6.737621 2.711297 2.044939 46 H 4.209227 4.652913 5.517737 2.613214 5.167155 47 H 3.467992 4.386175 6.609988 3.937026 5.954478 48 H 4.613091 3.476606 4.914488 3.345838 5.238185 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466258 6.425734 0.000000 9 N 9.121747 11.215885 7.624805 0.000000 10 C 1.319993 1.359449 5.751685 9.905364 0.000000 11 C 2.203586 1.321105 5.646256 11.277039 2.087858 12 C 2.437069 3.601741 3.345016 9.963049 3.473955 13 C 3.301808 4.374562 2.956510 9.969758 4.273061 14 C 4.629191 5.867720 2.474665 10.037617 5.725426 15 C 5.747566 6.877157 3.182684 10.375833 6.759730 16 C 4.751669 6.433601 1.302751 8.885381 6.010558 17 C 6.074926 8.066761 2.305096 7.760355 7.393129 18 C 5.271909 7.377778 1.379617 6.862357 6.578154 19 C 8.198702 10.349440 6.482543 1.159762 9.067695 20 C 5.635704 7.863664 2.463307 5.387725 6.864531 21 C 6.519809 8.772154 3.726306 4.831173 7.710752 22 C 7.227529 9.482791 4.871048 3.508568 8.311780 23 C 7.152938 9.365962 5.079811 2.595340 8.141760 24 C 6.354113 8.517599 4.247544 3.509694 7.340366 25 C 5.544502 7.727408 2.868408 4.832477 6.661348 26 C 3.999065 4.278355 4.421816 11.311917 4.595106 27 C 4.340772 4.331353 5.189454 11.487445 4.670988 28 C 5.404066 4.863785 6.540569 12.802477 5.484733 29 C 6.097767 5.325597 7.210184 13.886381 6.163854 30 C 5.860432 5.278684 6.682697 13.750749 6.106315 31 C 4.879502 4.774116 5.351741 12.528646 5.370902 32 H 2.099123 2.151191 6.384274 9.621741 1.080776 33 H 3.231719 2.148385 6.121978 12.214790 3.147494 34 H 3.256505 5.001544 1.932122 8.131650 4.375987 35 H 5.106162 6.103942 3.316629 10.931506 6.142485 36 H 6.946042 8.964607 3.347761 7.718104 8.253424 37 H 6.884487 9.092615 4.065608 5.634825 8.101377 38 H 8.045722 10.285248 5.828032 3.490530 9.100063 39 H 6.616399 8.665014 4.887762 3.492557 7.479723 40 H 5.157582 7.224476 2.525037 5.646192 6.244686 41 H 4.131878 4.405570 4.940072 10.687200 4.474574 42 H 7.034209 6.032945 8.284965 14.889159 6.972324 43 H 6.659166 5.958226 7.441032 14.659738 6.880451 44 H 3.261386 3.970537 4.038113 10.876822 4.124675 45 H 2.518831 4.195170 2.735910 9.114812 3.753240 46 H 5.642671 6.904485 3.002824 9.652570 6.638731 47 H 6.654654 7.874607 3.486510 10.575600 7.730415 48 H 6.076190 6.861423 4.185293 11.332558 6.939920 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344116 1.553579 0.000000 14 C 4.760930 2.549608 1.563919 0.000000 15 C 5.838082 3.921390 2.560044 1.535504 0.000000 16 C 5.441909 2.967726 2.521318 1.506432 2.487557 17 C 7.219229 4.774232 4.810595 3.917155 4.684427 18 C 6.664598 4.354539 4.256963 3.669099 4.360141 19 C 10.322953 8.892268 8.891019 8.910294 9.277767 20 C 7.366805 5.318002 5.262197 4.931708 5.495562 21 C 8.335770 6.337903 6.492813 6.137823 6.787537 22 C 9.205717 7.409706 7.555110 7.334369 7.902902 23 C 9.208220 7.603520 7.589320 7.528762 7.943065 24 C 8.340289 6.779506 6.571168 6.589640 6.879585 25 C 7.376744 5.594037 5.323349 5.230158 5.568506 26 C 3.218081 2.512289 1.526222 2.538058 3.003929 27 C 3.600936 3.567147 2.532944 3.629303 3.682730 28 C 4.234245 4.701980 3.806368 4.779183 4.685958 29 C 4.540722 5.063704 4.350783 5.133819 5.127427 30 C 4.237571 4.383092 3.849034 4.427697 4.660357 31 C 3.580689 3.107859 2.563038 3.125062 3.626164 32 H 3.131378 4.460431 5.201271 6.634606 7.614144 33 H 1.080494 2.855930 3.535337 4.813858 5.836634 34 H 4.362644 2.651985 1.924583 2.492044 3.080532 35 H 4.876597 2.751081 2.166611 1.092193 2.154734 36 H 8.143566 5.732322 5.869629 4.953861 5.684353 37 H 8.574746 6.486792 6.781589 6.303524 7.067467 38 H 10.033812 8.262144 8.511576 8.263922 8.883490 39 H 8.593012 7.242894 6.916070 7.065050 7.216772 40 H 6.843427 5.128094 4.620054 4.608420 4.789655 41 H 3.903529 3.806566 2.724851 3.871207 3.833409 42 H 5.364303 6.108232 5.433626 6.185579 6.095502 43 H 4.894789 5.066186 4.698289 5.102187 5.373524 44 H 2.736714 1.090445 2.190124 2.809629 4.228238 45 H 3.309680 1.090355 2.180558 2.760707 4.197412 46 H 6.018480 4.219268 2.780641 2.169146 1.091988 47 H 6.795578 4.715995 3.511010 2.171888 1.092396 48 H 5.800409 4.242638 2.824529 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735255 6.613942 5.702599 0.000000 20 C 3.596534 2.537556 1.474720 4.227963 0.000000 21 C 4.717018 3.034922 2.503580 3.719741 1.400148 22 C 5.972971 4.411729 3.775511 2.453608 2.420844 23 C 6.316617 5.202923 4.267029 1.435578 2.792386 24 C 5.538281 4.939197 3.764730 2.454096 2.420861 25 C 4.155604 3.756531 2.486782 3.720527 1.399736 26 C 3.866621 6.243187 5.749488 10.262227 6.751161 27 C 4.882611 7.241891 6.556938 10.503473 7.366944 28 C 6.138336 8.535612 7.910963 11.839759 8.748548 29 C 6.585654 8.991131 8.552291 12.884157 9.541133 30 C 5.873833 8.213059 7.955476 12.697119 9.080788 31 C 4.527289 6.847164 6.598111 11.453706 7.747830 32 H 6.805508 8.009985 7.106788 8.879304 7.183992 33 H 5.698578 7.610993 7.192392 11.229711 8.046701 34 H 2.457994 4.200523 3.180666 7.074610 3.776403 35 H 2.119985 4.266782 4.328940 9.790764 5.699072 36 H 3.489964 1.079757 2.208548 6.611146 2.939761 37 H 4.822918 2.753649 2.729097 4.584931 2.160950 38 H 6.859831 5.077510 4.648854 2.674877 3.403760 39 H 6.179778 5.875620 4.633396 2.675723 3.403881 40 H 3.777964 4.022726 2.686196 4.594124 2.150692 41 H 4.904762 7.145201 6.286117 9.746312 6.909141 42 H 7.650932 10.058985 9.630205 13.903045 10.613131 43 H 6.517118 8.771375 8.654349 13.588129 9.854692 44 H 3.358115 5.097120 4.952393 9.789531 6.060389 45 H 2.577496 3.928739 3.507321 8.030998 4.422306 46 H 2.771905 4.807042 4.203494 8.591576 5.103910 47 H 2.697660 4.501458 4.416768 9.467870 5.611454 48 H 3.440310 5.716727 5.412955 10.250708 6.539070 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399594 0.000000 24 C 2.788822 2.426249 1.399036 0.000000 25 C 2.414115 2.788948 2.407745 1.386148 0.000000 26 C 8.007196 9.044276 9.000849 7.907657 6.704995 27 C 8.681530 9.584458 9.342056 8.136448 7.060607 28 C 10.064739 10.967878 10.702884 9.477238 8.425683 29 C 10.819726 11.822537 11.684521 10.514436 9.381429 30 C 10.294129 11.397369 11.421866 10.345881 9.123415 31 C 8.937382 10.064954 10.149424 9.123932 7.869170 32 H 7.940629 8.373244 8.098056 7.350312 6.863087 33 H 9.044894 10.002095 10.062642 9.176326 8.129645 34 H 5.095221 5.981315 5.821082 4.711760 3.530194 35 H 6.793309 8.061520 8.386150 7.534942 6.162565 36 H 2.942462 4.261712 5.272146 5.280905 4.280843 37 H 1.084442 2.133518 3.385783 3.873022 3.401676 38 H 2.147062 1.083879 2.157192 3.407923 3.872800 39 H 3.872796 3.408043 2.156646 1.083983 2.147729 40 H 3.395354 3.872501 3.390964 2.142654 1.083569 41 H 8.242463 9.030480 8.656116 7.397767 6.423731 42 H 11.897791 12.889494 12.723549 11.533864 10.422731 43 H 11.020917 12.176321 12.284265 11.254712 9.999537 44 H 6.997764 8.150158 8.470717 7.718384 6.494109 45 H 5.340764 6.428801 6.725024 6.024318 4.850981 46 H 6.462654 7.449677 7.320096 6.160193 4.928775 47 H 6.816862 7.974143 8.116910 7.144149 5.827961 48 H 7.844611 8.946770 8.938901 7.825421 6.543277 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824975 2.428796 1.385002 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393948 1.384266 32 H 5.566443 5.501242 6.282295 7.051012 7.103041 33 H 3.044351 3.530618 3.905562 3.892642 3.446278 34 H 3.196982 3.608854 4.993300 5.876877 5.635212 35 H 2.757780 4.039501 4.998074 5.054820 4.098672 36 H 7.296765 8.317028 9.605676 10.030742 9.208143 37 H 8.305087 9.120046 10.488745 11.129249 10.479346 38 H 10.015566 10.600519 11.984770 12.809245 12.338355 39 H 8.135253 8.179740 9.467676 10.597774 10.570766 40 H 5.900492 6.141364 7.484816 8.489582 8.322617 41 H 2.145855 1.081632 2.146142 3.402919 3.867539 42 H 3.907949 3.404622 2.147424 1.083162 2.162384 43 H 3.410007 3.868921 3.377562 2.162367 1.083405 44 H 2.750509 3.990032 4.925176 4.984081 4.055942 45 H 3.461276 4.469461 5.690253 6.121064 5.430029 46 H 3.332322 3.678562 4.771537 5.477296 5.249529 47 H 4.010718 4.743413 5.667726 5.991366 5.427278 48 H 2.669056 3.205882 3.957438 4.272402 3.877638 31 32 33 34 35 31 C 0.000000 32 H 6.408688 0.000000 33 H 2.985966 4.162236 0.000000 34 H 4.435170 5.011700 4.928158 0.000000 35 H 2.823041 7.125874 4.723288 3.494282 0.000000 36 H 7.844662 8.822988 8.540733 5.240523 5.211911 37 H 9.100592 8.398274 9.218024 5.625603 6.805884 38 H 10.991382 9.119127 10.834670 7.001997 8.928461 39 H 9.425105 7.398835 9.454932 4.997795 8.072666 40 H 7.126260 6.511569 7.555783 2.755336 5.623752 41 H 3.366938 5.159913 4.110163 3.168632 4.522108 42 H 3.386793 7.810755 4.654726 6.930190 6.062239 43 H 2.135498 7.896162 3.966745 6.556838 4.571293 44 H 2.819279 5.160295 2.701181 3.632110 2.565251 45 H 4.112932 4.601901 3.798865 2.537853 3.069233 46 H 4.259587 7.385495 6.174134 2.651966 3.061314 47 H 4.434024 8.583966 6.759044 3.894350 2.513401 48 H 3.078319 7.834876 5.639184 3.746459 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726988 2.457852 0.000000 39 H 6.291343 4.956960 4.302717 0.000000 40 H 4.746943 4.297683 4.956361 2.472529 0.000000 41 H 8.220937 8.792528 10.068849 7.338537 5.459764 42 H 11.094696 12.212332 13.880680 11.576512 9.511216 43 H 9.717323 11.122347 13.085484 11.532070 9.240364 44 H 5.987375 7.000834 8.946541 8.243031 6.075976 45 H 4.834421 5.445769 7.240975 6.599161 4.560151 46 H 5.817962 6.900191 8.476800 6.381435 4.041173 47 H 5.393465 7.007549 8.908244 7.555153 5.156956 48 H 6.714548 8.126167 9.937411 8.086672 5.700750 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518973 0.000000 44 H 4.472659 5.980940 4.535895 0.000000 45 H 4.538779 7.176189 6.086161 1.772240 0.000000 46 H 3.518019 6.437414 6.084118 4.762107 4.409457 47 H 4.912120 6.911103 6.007957 4.909482 4.851863 48 H 3.563587 5.173868 4.576149 4.425149 4.755282 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729814 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5158273449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4733727866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000028 -0.000009 0.000016 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 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2444 97. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 -0.000000335 0.000001568 0.000000569 2 9 0.000000763 0.000001882 0.000000825 3 9 -0.000000420 -0.000000658 -0.000001240 4 8 0.000000179 -0.000000551 -0.000000611 5 7 0.000002619 -0.000000691 -0.000000696 6 7 0.000001325 -0.000000505 -0.000000263 7 7 0.000002581 -0.000000571 -0.000000567 8 7 -0.000001825 0.000000116 -0.000000130 9 7 -0.000000564 -0.000003299 -0.000002496 10 6 0.000002048 -0.000002045 -0.000000038 11 6 0.000000124 -0.000001279 0.000001225 12 6 0.000000336 0.000000186 0.000000346 13 6 -0.000000841 0.000001394 0.000000227 14 6 -0.000000033 0.000001493 0.000000481 15 6 -0.000001789 0.000001554 0.000000543 16 6 0.000000564 0.000000436 0.000001137 17 6 -0.000000540 0.000001231 0.000000147 18 6 0.000000553 0.000001043 -0.000000219 19 6 -0.000000649 -0.000001503 -0.000001544 20 6 -0.000000126 -0.000000186 -0.000000196 21 6 0.000000072 -0.000000452 -0.000000102 22 6 0.000001803 -0.000001836 -0.000000595 23 6 0.000000091 -0.000002181 -0.000000665 24 6 -0.000000722 -0.000001799 -0.000000281 25 6 0.000000333 -0.000001382 -0.000001302 26 6 0.000000109 0.000001427 0.000000385 27 6 -0.000000944 0.000000080 -0.000000221 28 6 -0.000001697 0.000000325 0.000001322 29 6 -0.000000591 0.000001282 -0.000000250 30 6 -0.000000353 0.000001356 0.000001106 31 6 -0.000000395 0.000000763 0.000001023 32 1 0.000002104 -0.000001931 -0.000000745 33 1 0.000002070 0.000000199 0.000000579 34 1 -0.000000474 -0.000000244 -0.000000132 35 1 -0.000000239 0.000001438 0.000001087 36 1 0.000000574 0.000001072 0.000001157 37 1 0.000000851 -0.000000117 0.000000002 38 1 0.000000721 -0.000001355 -0.000000796 39 1 -0.000001187 -0.000002062 -0.000001455 40 1 -0.000001124 -0.000000844 -0.000000659 41 1 -0.000000826 -0.000000435 -0.000000489 42 1 -0.000000827 0.000000985 0.000000362 43 1 -0.000000132 0.000001912 0.000001278 44 1 0.000000879 0.000000232 0.000001034 45 1 0.000000975 0.000000423 0.000000086 46 1 -0.000001562 0.000000452 -0.000000170 47 1 -0.000001763 0.000001689 0.000000465 48 1 -0.000001716 0.000001389 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001279 RMS 0.000000283 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 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 24 55 56 57 58 59 60 61 62 63 DE= 7.69D-11 DEPred=-1.52D-10 R=-5.06D-01 Trust test=-5.06D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00207 0.00250 0.00334 0.00441 0.00565 Eigenvalues --- 0.00793 0.00973 0.01009 0.01415 0.01615 Eigenvalues --- 0.01824 0.01885 0.02019 0.02071 0.02110 Eigenvalues --- 0.02131 0.02157 0.02171 0.02197 0.02213 Eigenvalues --- 0.02234 0.02238 0.02246 0.02260 0.02269 Eigenvalues --- 0.02291 0.02336 0.02398 0.02455 0.02491 Eigenvalues --- 0.02616 0.02980 0.03383 0.04473 0.04629 Eigenvalues --- 0.04885 0.05012 0.05282 0.05509 0.05586 Eigenvalues --- 0.05709 0.05898 0.06238 0.06925 0.06954 Eigenvalues --- 0.07716 0.07872 0.08701 0.09097 0.12261 Eigenvalues --- 0.12460 0.14342 0.14832 0.15051 0.15357 Eigenvalues --- 0.15736 0.15862 0.15911 0.15973 0.15989 Eigenvalues --- 0.15997 0.16035 0.16137 0.16778 0.18154 Eigenvalues --- 0.18889 0.19040 0.19847 0.21577 0.21795 Eigenvalues --- 0.22140 0.22213 0.22722 0.22828 0.23175 Eigenvalues --- 0.23461 0.24059 0.24402 0.24851 0.24983 Eigenvalues --- 0.25114 0.25268 0.25649 0.26454 0.28251 Eigenvalues --- 0.28582 0.29873 0.29939 0.30969 0.31803 Eigenvalues --- 0.32906 0.33774 0.34072 0.34393 0.34584 Eigenvalues --- 0.34660 0.34768 0.35214 0.35412 0.35446 Eigenvalues --- 0.35504 0.35547 0.35598 0.35650 0.35668 Eigenvalues --- 0.35739 0.35949 0.36343 0.36637 0.36942 Eigenvalues --- 0.38361 0.38984 0.39304 0.41589 0.42337 Eigenvalues --- 0.42464 0.43742 0.44411 0.45550 0.45880 Eigenvalues --- 0.46366 0.46722 0.47035 0.47291 0.47558 Eigenvalues --- 0.48186 0.49060 0.49196 0.49966 0.50684 Eigenvalues --- 0.52907 0.53328 0.54340 0.55356 0.59970 Eigenvalues --- 0.63203 0.67375 1.23264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-4.51862907D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33840 0.33084 0.10810 0.14668 0.07598 Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 -0.00001 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10927 0.00000 -0.00001 0.00000 -0.00001 -3.10928 D102 0.02670 0.00000 -0.00001 0.00000 -0.00001 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02271 0.00000 0.00001 0.00000 0.00001 -0.02270 D106 3.10817 0.00000 0.00000 0.00000 0.00001 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.621304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992637 7.926911 6.675396 2 9 0 -2.010947 10.811180 2.836169 3 9 0 2.407366 9.475260 -0.004013 4 8 0 1.073005 8.393965 4.466401 5 7 0 1.118372 11.166369 5.086339 6 7 0 2.147549 10.903022 5.923046 7 7 0 2.707754 12.541123 4.468046 8 7 0 -0.510719 7.358339 6.485577 9 7 0 3.788683 4.283626 11.980936 10 6 0 3.071644 11.751941 5.513454 11 6 0 1.472790 12.138214 4.227527 12 6 0 -0.105094 10.395462 5.143751 13 6 0 -0.064963 9.168851 4.191167 14 6 0 -1.364892 8.318062 4.370565 15 6 0 -1.372025 7.102543 3.432356 16 6 0 -1.498446 7.858399 5.798924 17 6 0 -2.208910 7.236081 8.039495 18 6 0 -0.890435 7.007939 7.764787 19 6 0 2.997614 4.746245 11.270133 20 6 0 0.110232 6.430653 8.681415 21 6 0 -0.108037 6.400612 10.064119 22 6 0 0.832971 5.846047 10.916672 23 6 0 2.017746 5.318328 10.390669 24 6 0 2.251682 5.350994 9.011717 25 6 0 1.301300 5.904375 8.167946 26 6 0 0.060002 9.653291 2.749275 27 6 0 1.185373 9.328220 1.994110 28 6 0 1.309387 9.803622 0.698797 29 6 0 0.347713 10.603865 0.104636 30 6 0 -0.780664 10.934465 0.846704 31 6 0 -0.902963 10.458243 2.140709 32 1 0 4.040319 11.808191 5.989461 33 1 0 0.808808 12.516353 3.463586 34 1 0 0.910397 7.951872 5.318846 35 1 0 -2.220222 8.954796 4.134206 36 1 0 -2.757281 7.022424 8.944767 37 1 0 -1.011234 6.828247 10.485282 38 1 0 0.658494 5.828204 11.986268 39 1 0 3.170737 4.942629 8.607252 40 1 0 1.476429 5.926215 7.098846 41 1 0 1.959886 8.709350 2.426612 42 1 0 0.479570 10.958423 -0.910323 43 1 0 -1.564992 11.557354 0.433658 44 1 0 -0.945210 11.045677 4.897791 45 1 0 -0.212625 10.060255 6.175713 46 1 0 -0.491522 6.482555 3.613372 47 1 0 -2.267480 6.499476 3.599087 48 1 0 -1.363886 7.424740 2.388709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901264 0.000000 3 F 8.727652 5.419668 0.000000 4 O 4.650510 4.243977 4.788979 0.000000 5 N 5.469879 3.870667 5.516614 2.841232 0.000000 6 N 5.987050 5.179801 6.102134 3.093836 1.352270 7 N 7.658838 5.284115 5.430383 4.457726 2.190518 8 N 2.553277 5.243184 7.423702 2.767269 4.371830 9 N 9.349256 12.644028 13.133930 8.985435 10.101395 10 C 7.263365 5.821136 6.005580 4.045600 2.083409 11 C 6.608114 3.979111 5.086323 3.773100 1.344490 12 C 4.096045 3.021594 5.801611 2.419238 1.447226 13 C 4.035478 2.884462 4.879122 1.403984 2.488311 14 C 2.848649 2.997898 5.891177 2.440961 3.846009 15 C 3.717966 3.810203 5.632247 2.952150 5.045039 16 C 1.733639 4.214201 7.179392 2.945303 4.277637 17 C 1.718208 6.316259 9.540542 4.987852 5.936253 18 C 2.539790 6.325462 8.793032 4.081117 5.338719 19 C 8.192152 11.532600 12.240030 7.956177 9.109822 20 C 3.986314 7.606268 9.485943 4.748460 6.030582 21 C 4.704673 8.678562 10.823492 6.058281 6.999629 22 C 6.078955 9.901260 11.615131 6.939417 7.898105 23 C 6.761057 10.172131 11.201843 6.741589 7.946343 24 C 6.292585 9.280142 9.915503 5.595431 7.107149 25 C 4.975566 7.967156 8.986408 4.466723 6.100684 26 C 5.264353 2.374255 3.622486 2.358092 2.978493 27 C 6.429142 3.622802 2.346781 2.645313 3.597938 28 C 7.599289 4.075310 1.344366 4.029621 4.598270 29 C 7.842124 3.614904 2.351110 4.943147 5.072247 30 C 6.921839 2.342385 3.607843 4.795043 4.651303 31 C 5.598015 1.354938 4.065017 3.684364 3.641974 32 H 8.062090 6.896020 6.635572 4.773007 3.124954 33 H 6.769763 3.354443 4.881381 4.250826 2.133451 34 H 4.132133 4.782633 5.735368 0.973935 3.229598 35 H 2.847950 2.274831 6.229792 3.357116 4.116287 36 H 2.454288 7.226801 10.619352 6.050452 6.861518 37 H 4.432634 8.681711 11.345431 6.559150 7.245903 38 H 6.777956 10.755476 12.654106 7.956340 8.735932 39 H 7.115138 9.726003 9.761217 5.784362 7.439353 40 H 4.914737 7.361732 7.994559 3.630745 5.624731 41 H 6.572051 4.511423 2.587430 2.246500 3.717422 42 H 8.876341 4.501173 2.595683 5.986466 6.034175 43 H 7.360542 2.554938 4.506250 5.764466 5.385234 44 H 4.132619 2.332610 6.142772 3.360188 2.075690 45 H 3.539676 3.866576 6.737624 2.711293 2.044939 46 H 4.209244 4.652923 5.517727 2.613215 5.167156 47 H 3.468011 4.386187 6.609977 3.937025 5.954477 48 H 4.613100 3.476619 4.914478 3.345840 5.238186 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466274 6.425749 0.000000 9 N 9.121828 11.215979 7.624808 0.000000 10 C 1.319993 1.359449 5.751704 9.905463 0.000000 11 C 2.203585 1.321106 5.646265 11.277113 2.087858 12 C 2.437072 3.601743 3.345019 9.963090 3.473958 13 C 3.301812 4.374567 2.956513 9.969780 4.273067 14 C 4.629196 5.867725 2.474663 10.037618 5.725432 15 C 5.747571 6.877165 3.182677 10.375809 6.759739 16 C 4.751674 6.433604 1.302750 8.885382 6.010564 17 C 6.074911 8.066741 2.305095 7.760353 7.393114 18 C 5.271909 7.377777 1.379617 6.862357 6.578155 19 C 8.198771 10.349518 6.482547 1.159762 9.067779 20 C 5.635720 7.863678 2.463308 5.387724 6.864550 21 C 6.519804 8.772148 3.726306 4.831174 7.710749 22 C 7.227545 9.482807 4.871051 3.508569 8.311799 23 C 7.152993 9.366021 5.079815 2.595338 8.141825 24 C 6.354191 8.517682 4.247549 3.509688 7.340457 25 C 5.544564 7.727471 2.868413 4.832473 6.661417 26 C 3.999063 4.278357 4.421819 11.311938 4.595107 27 C 4.340775 4.331368 5.189454 11.487465 4.670999 28 C 5.404070 4.863803 6.540567 12.802497 5.484744 29 C 6.097770 5.325609 7.210184 13.886404 6.163862 30 C 5.860432 5.278686 6.682697 13.750772 6.106316 31 C 4.879501 4.774114 5.351742 12.528668 5.370900 32 H 2.099124 2.151191 6.384298 9.621859 1.080776 33 H 3.231719 2.148383 6.121985 12.214856 3.147493 34 H 3.256515 5.001558 1.932126 8.131667 4.376002 35 H 5.106168 6.103945 3.316628 10.931512 6.142491 36 H 6.946019 8.964579 3.347759 7.718095 8.253400 37 H 6.884453 9.092577 4.065606 5.634828 8.101341 38 H 8.045726 10.285252 5.828033 3.490535 9.100069 39 H 6.616506 8.665131 4.887768 3.492548 7.479849 40 H 5.157666 7.224561 2.525042 5.646186 6.244779 41 H 4.131884 4.405592 4.940072 10.687219 4.474590 42 H 7.034214 6.032959 8.284964 14.889182 6.972334 43 H 6.659166 5.958225 7.441031 14.659760 6.880449 44 H 3.261389 3.970540 4.038108 10.876858 4.124678 45 H 2.518832 4.195169 2.735914 9.114852 3.753240 46 H 5.642678 6.904497 3.002820 9.652542 6.638742 47 H 6.654659 7.874614 3.486500 10.575562 7.730423 48 H 6.076196 6.861434 4.185288 11.332537 6.939931 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344117 1.553577 0.000000 14 C 4.760930 2.549608 1.563919 0.000000 15 C 5.838086 3.921390 2.560046 1.535504 0.000000 16 C 5.441906 2.967721 2.521317 1.506432 2.487558 17 C 7.219205 4.774209 4.810586 3.917155 4.684436 18 C 6.664590 4.354527 4.256959 3.669098 4.360142 19 C 10.323013 8.892301 8.891039 8.910296 9.277749 20 C 7.366813 5.318002 5.262200 4.931707 5.495557 21 C 8.335760 6.337891 6.492808 6.137822 6.787536 22 C 9.205726 7.409708 7.555112 7.334370 7.902897 23 C 9.208265 7.603545 7.589336 7.528765 7.943052 24 C 8.340354 6.779544 6.571193 6.589643 6.879567 25 C 7.376792 5.594066 5.323368 5.230160 5.568491 26 C 3.218080 2.512287 1.526221 2.538058 3.003933 27 C 3.600948 3.567149 2.532943 3.629299 3.682727 28 C 4.234259 4.701983 3.806366 4.779177 4.685952 29 C 4.540733 5.063709 4.350783 5.133816 5.127424 30 C 4.237573 4.383095 3.849033 4.427695 4.660358 31 C 3.580686 3.107860 2.563037 3.125062 3.626168 32 H 3.131378 4.460434 5.201279 6.634616 7.614155 33 H 1.080494 2.855932 3.535339 4.813858 5.836639 34 H 4.362651 2.651984 1.924584 2.492042 3.080527 35 H 4.876597 2.751084 2.166612 1.092192 2.154733 36 H 8.143535 5.732295 5.869619 4.953862 5.684366 37 H 8.574708 6.486761 6.781573 6.303522 7.067472 38 H 10.033811 8.262140 8.511574 8.263923 8.883487 39 H 8.593105 7.242949 6.916105 7.065055 7.216748 40 H 6.843495 5.128137 4.620084 4.608423 4.789633 41 H 3.903545 3.806568 2.724850 3.871202 3.833403 42 H 5.364317 6.108238 5.433626 6.185574 6.095497 43 H 4.894788 5.066188 4.698288 5.102184 5.373524 44 H 2.736716 1.090445 2.190121 2.809624 4.228236 45 H 3.309678 1.090355 2.180557 2.760709 4.197413 46 H 6.018487 4.219269 2.780645 2.169148 1.091988 47 H 6.795581 4.715995 3.511012 2.171888 1.092396 48 H 5.800415 4.242641 2.824532 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717019 3.034927 2.503582 3.719740 1.400148 22 C 5.972974 4.411732 3.775513 2.453606 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792386 24 C 5.538283 4.939195 3.764731 2.454094 2.420861 25 C 4.155606 3.756530 2.486784 3.720525 1.399737 26 C 3.866620 6.243180 5.749485 10.262246 6.751163 27 C 4.882608 7.241884 6.556935 10.503491 7.366945 28 C 6.138331 8.535604 7.910959 11.839777 8.748547 29 C 6.585651 8.991123 8.552287 12.884177 9.541134 30 C 5.873829 8.213049 7.955471 12.697138 9.080788 31 C 4.527287 6.847153 6.598107 11.453725 7.747831 32 H 6.805517 8.009974 7.106794 8.879404 7.184017 33 H 5.698575 7.610969 7.192384 11.229765 8.046707 34 H 2.457994 4.200520 3.180665 7.074626 3.776406 35 H 2.119984 4.266778 4.328938 9.790769 5.699072 36 H 3.489964 1.079757 2.208546 6.611137 2.939758 37 H 4.822918 2.753657 2.729097 4.584931 2.160949 38 H 6.859833 5.077513 4.648855 2.674877 3.403760 39 H 6.179781 5.875617 4.633397 2.675719 3.403881 40 H 3.777965 4.022722 2.686196 4.594123 2.150692 41 H 4.904759 7.145197 6.286114 9.746329 6.909142 42 H 7.650928 10.058977 9.630201 13.903065 10.613132 43 H 6.517113 8.771362 8.654343 13.588147 9.854691 44 H 3.358102 5.097084 4.952373 9.789559 6.060381 45 H 2.577494 3.928714 3.507309 8.031030 4.422305 46 H 2.771909 4.807056 4.203499 8.591555 5.103907 47 H 2.697660 4.501471 4.416769 9.467839 5.611445 48 H 3.440310 5.716734 5.412956 10.250693 6.539066 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007190 9.044278 9.000865 7.907680 6.705013 27 C 8.681523 9.584458 9.342070 8.136471 7.060624 28 C 10.064732 10.967878 10.702897 9.477260 8.425698 29 C 10.819720 11.822540 11.684536 10.514459 9.381445 30 C 10.294124 11.397371 11.421881 10.345903 9.123430 31 C 8.937377 10.064957 10.149439 9.123954 7.869186 32 H 7.940630 8.373270 8.098133 7.350418 6.863167 33 H 9.044884 10.002103 10.062682 9.176384 8.129687 34 H 5.095217 5.981317 5.821096 4.711784 3.530216 35 H 6.793309 8.061523 8.386155 7.534947 6.162568 36 H 2.942464 4.261711 5.272139 5.280897 4.280837 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242456 9.030480 8.656129 7.397791 6.423748 42 H 11.897786 12.889496 12.723564 11.533887 10.422746 43 H 11.020911 12.176322 12.284279 11.254732 9.999551 44 H 6.997745 8.150155 8.470735 7.718415 6.494130 45 H 5.340751 6.428803 6.725048 6.024356 4.851010 46 H 6.462655 7.449672 7.320082 6.160173 4.928757 47 H 6.816862 7.974135 8.116887 7.144117 5.827934 48 H 7.844611 8.946766 8.938891 7.825407 6.543265 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566446 5.501254 6.282308 7.051021 7.103042 33 H 3.044352 3.530631 3.905579 3.892656 3.446282 34 H 3.196982 3.608852 4.993298 5.876876 5.635211 35 H 2.757780 4.039497 4.998068 5.054816 4.098669 36 H 7.296757 8.317021 9.605668 10.030734 9.208132 37 H 8.305072 9.120030 10.488728 11.129233 10.479330 38 H 10.015563 10.600515 11.984765 12.809243 12.338353 39 H 8.135287 8.179775 9.467710 10.597808 10.570798 40 H 5.900520 6.141391 7.484839 8.489605 8.322639 41 H 2.145856 1.081632 2.146142 3.402920 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750511 3.990038 4.925186 4.984093 4.055952 45 H 3.461275 4.469461 5.690254 6.121068 5.430032 46 H 3.332328 3.678559 4.771531 5.477294 5.249530 47 H 4.010723 4.743410 5.667719 5.991363 5.427279 48 H 2.669064 3.205880 3.957433 4.272400 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408688 0.000000 33 H 2.985965 4.162234 0.000000 34 H 4.435169 5.011719 4.928164 0.000000 35 H 2.823040 7.125882 4.723288 3.494281 0.000000 36 H 7.844651 8.822968 8.540702 5.240518 5.211908 37 H 9.100576 8.398240 9.217989 5.625589 6.805881 38 H 10.991380 9.119137 10.834668 7.001995 8.928463 39 H 9.425137 7.398982 9.455015 4.997829 8.072674 40 H 7.126283 6.511675 7.555843 2.755373 5.623755 41 H 3.366938 5.159932 4.110179 3.168630 4.522104 42 H 3.386794 7.810765 4.654743 6.930189 6.062234 43 H 2.135497 7.896161 3.966745 6.556836 4.571290 44 H 2.819285 5.160297 2.701187 3.632107 2.565249 45 H 4.112934 4.601901 3.798865 2.537849 3.069241 46 H 4.259591 7.385511 6.174141 2.651963 3.061315 47 H 4.434028 8.583977 6.759047 3.894345 2.513400 48 H 3.078326 7.834889 5.639192 3.746456 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726987 2.457852 0.000000 39 H 6.291332 4.956958 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220932 8.792511 10.068844 7.338573 5.459793 42 H 11.094688 12.212316 13.880678 11.576545 9.511238 43 H 9.717310 11.122330 13.085481 11.532100 9.240384 44 H 5.987335 7.000795 8.946530 8.243077 6.076009 45 H 4.834392 5.445735 7.240970 6.599213 4.560193 46 H 5.817980 6.900199 8.476797 6.381406 4.041148 47 H 5.393484 7.007562 8.908240 7.555111 5.156918 48 H 6.714559 8.126171 9.937408 8.086653 5.700734 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472665 5.980953 4.535903 0.000000 45 H 4.538778 7.176194 6.086164 1.772237 0.000000 46 H 3.518013 6.437409 6.084119 4.762106 4.409457 47 H 4.912114 6.911098 6.007957 4.909478 4.851863 48 H 3.563583 5.173863 4.576151 4.425152 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729810 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5148354756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4723809437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000020 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3653 3593. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000055 0.000001603 0.000001077 2 9 0.000000378 0.000001754 0.000001238 3 9 -0.000001421 -0.000000222 -0.000000472 4 8 -0.000000420 -0.000000362 -0.000000288 5 7 0.000001490 -0.000000416 0.000000435 6 7 0.000001211 -0.000001010 -0.000000320 7 7 0.000002144 -0.000001135 -0.000000042 8 7 -0.000000170 0.000000185 0.000000124 9 7 0.000000105 -0.000003092 -0.000001659 10 6 0.000001818 -0.000001538 -0.000000568 11 6 0.000001521 -0.000000542 0.000000276 12 6 0.000001071 0.000000560 0.000000547 13 6 -0.000000063 0.000000296 0.000000335 14 6 -0.000000535 0.000001098 0.000000466 15 6 -0.000001496 0.000001373 0.000000410 16 6 -0.000000288 0.000001126 0.000000483 17 6 0.000000189 0.000000918 0.000000609 18 6 -0.000000190 0.000000346 0.000000273 19 6 -0.000000439 -0.000002354 -0.000001794 20 6 0.000000043 -0.000000552 -0.000000324 21 6 0.000000299 -0.000000526 -0.000000314 22 6 0.000000183 -0.000001210 -0.000000555 23 6 0.000000105 -0.000001909 -0.000001089 24 6 -0.000000509 -0.000001605 -0.000001264 25 6 -0.000000730 -0.000000903 -0.000000788 26 6 -0.000000306 0.000000559 0.000000384 27 6 -0.000000661 0.000000040 -0.000000205 28 6 -0.000000796 0.000000289 -0.000000230 29 6 -0.000000676 0.000000927 0.000000368 30 6 -0.000000149 0.000001412 0.000000745 31 6 -0.000000211 0.000001353 0.000000676 32 1 0.000002033 -0.000002177 -0.000000714 33 1 0.000001515 0.000000124 0.000000457 34 1 -0.000000322 -0.000000256 -0.000000381 35 1 -0.000000227 0.000001680 0.000000928 36 1 0.000000384 0.000001106 0.000000746 37 1 0.000000762 -0.000000190 0.000000134 38 1 0.000000703 -0.000001352 -0.000000563 39 1 -0.000000902 -0.000002041 -0.000001554 40 1 -0.000000886 -0.000000862 -0.000000803 41 1 -0.000000914 -0.000000418 -0.000000499 42 1 -0.000000801 0.000001019 0.000000413 43 1 0.000000005 0.000001930 0.000001195 44 1 0.000001191 0.000000810 0.000000849 45 1 0.000001064 0.000000158 0.000000421 46 1 -0.000001735 0.000000752 -0.000000077 47 1 -0.000001765 0.000001771 0.000000531 48 1 -0.000001657 0.000001483 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000613 RMS 0.000000128 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 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 24 55 56 57 58 59 60 61 62 63 64 DE= -5.64D-11 DEPred=-7.62D-11 R= 7.40D-01 Trust test= 7.40D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00032 0.00181 0.00299 0.00407 0.00534 Eigenvalues --- 0.00785 0.00915 0.01032 0.01613 0.01688 Eigenvalues --- 0.01835 0.01931 0.01987 0.02054 0.02134 Eigenvalues --- 0.02146 0.02156 0.02164 0.02186 0.02196 Eigenvalues --- 0.02215 0.02227 0.02235 0.02250 0.02268 Eigenvalues --- 0.02292 0.02316 0.02386 0.02449 0.02491 Eigenvalues --- 0.02675 0.03041 0.03303 0.03714 0.04485 Eigenvalues --- 0.04751 0.05099 0.05163 0.05242 0.05474 Eigenvalues --- 0.05621 0.05839 0.06356 0.06700 0.07323 Eigenvalues --- 0.07949 0.08105 0.08695 0.09143 0.11509 Eigenvalues --- 0.12434 0.13220 0.14565 0.15123 0.15271 Eigenvalues --- 0.15421 0.15692 0.15897 0.15977 0.15989 Eigenvalues --- 0.16001 0.16039 0.16076 0.16732 0.17569 Eigenvalues --- 0.18424 0.19392 0.19783 0.21211 0.21663 Eigenvalues --- 0.21772 0.22376 0.22503 0.22819 0.23154 Eigenvalues --- 0.23793 0.24178 0.24776 0.24970 0.25009 Eigenvalues --- 0.25115 0.25367 0.25750 0.26707 0.27818 Eigenvalues --- 0.28295 0.29409 0.29989 0.31299 0.32049 Eigenvalues --- 0.32892 0.33693 0.34370 0.34524 0.34660 Eigenvalues --- 0.34751 0.34792 0.35354 0.35424 0.35468 Eigenvalues --- 0.35510 0.35560 0.35588 0.35675 0.35713 Eigenvalues --- 0.35927 0.35984 0.36286 0.36908 0.37846 Eigenvalues --- 0.38163 0.38475 0.40545 0.41195 0.42391 Eigenvalues --- 0.43019 0.44082 0.44661 0.45663 0.45900 Eigenvalues --- 0.46679 0.47236 0.47405 0.47821 0.47878 Eigenvalues --- 0.48247 0.48745 0.49626 0.50885 0.52645 Eigenvalues --- 0.53598 0.53813 0.54385 0.55216 0.60049 Eigenvalues --- 0.63246 0.66985 1.17496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.35882243D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31546 0.28456 0.05863 0.12711 0.21425 Iteration 1 RMS(Cart)= 0.00004929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 -0.00001 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 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2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14119 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14224 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12786 0.00000 0.00000 0.00000 -0.00001 3.12785 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25626 0.00000 0.00000 0.00001 0.00001 1.25627 D6 -0.85779 0.00000 0.00000 0.00003 0.00002 -0.85776 D7 -2.95839 0.00000 0.00000 0.00002 0.00002 -2.95837 D8 0.00532 0.00000 0.00000 -0.00001 -0.00001 0.00531 D9 3.08614 0.00000 0.00000 -0.00002 -0.00002 3.08611 D10 -0.00647 0.00000 0.00000 0.00001 0.00001 -0.00646 D11 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14112 D12 -3.08075 0.00000 0.00001 0.00002 0.00002 -3.08072 D13 0.06777 0.00000 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D50 2.04271 0.00000 0.00000 0.00003 0.00003 2.04275 D51 -1.06642 0.00000 0.00000 0.00002 0.00002 -1.06640 D52 -2.13162 0.00000 0.00000 0.00003 0.00003 -2.13159 D53 1.04243 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00613 0.00000 0.00000 0.00002 0.00002 1.00615 D55 3.10287 0.00000 0.00000 0.00002 0.00002 3.10288 D56 -1.08934 0.00000 0.00000 0.00001 0.00001 -1.08933 D57 -1.13242 0.00000 0.00000 0.00002 0.00002 -1.13240 D58 0.96432 0.00000 0.00000 0.00001 0.00001 0.96433 D59 3.05529 0.00000 0.00000 0.00001 0.00001 3.05530 D60 3.08406 0.00000 0.00000 0.00003 0.00003 3.08409 D61 -1.10238 0.00000 0.00000 0.00002 0.00002 -1.10236 D62 0.98859 0.00000 0.00000 0.00002 0.00002 0.98861 D63 2.36917 0.00000 0.00001 0.00001 0.00002 2.36919 D64 -0.78761 0.00000 0.00000 0.00002 0.00002 -0.78759 D65 -1.76535 0.00000 0.00001 0.00002 0.00003 -1.76532 D66 1.36105 0.00000 0.00000 0.00002 0.00002 1.36108 D67 0.30916 0.00000 0.00000 0.00001 0.00002 0.30918 D68 -2.84762 0.00000 0.00000 0.00002 0.00001 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0.00000 -0.00001 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 -0.00001 0.00001 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00001 -0.00001 -0.00001 3.14121 D94 0.00261 0.00000 0.00000 -0.00001 0.00000 0.00260 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00001 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 -0.00001 -0.00001 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 -0.00001 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00001 0.00001 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10817 0.00000 0.00000 0.00001 0.00001 3.10818 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 -0.00001 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.348533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992649 7.926905 6.675407 2 9 0 -2.010925 10.811227 2.836138 3 9 0 2.407369 9.475161 -0.004004 4 8 0 1.072986 8.393988 4.466424 5 7 0 1.118345 11.166382 5.086357 6 7 0 2.147487 10.903059 5.923119 7 7 0 2.707779 12.541076 4.468057 8 7 0 -0.510722 7.358372 6.485585 9 7 0 3.788724 4.283616 11.980892 10 6 0 3.071617 11.751935 5.513516 11 6 0 1.472813 12.138180 4.227513 12 6 0 -0.105126 10.395484 5.143749 13 6 0 -0.064979 9.168872 4.191170 14 6 0 -1.364908 8.318087 4.370569 15 6 0 -1.372062 7.102568 3.432361 16 6 0 -1.498454 7.858420 5.798931 17 6 0 -2.208910 7.236075 8.039501 18 6 0 -0.890431 7.007953 7.764793 19 6 0 2.997647 4.746237 11.270093 20 6 0 0.110244 6.430668 8.681413 21 6 0 -0.108037 6.400568 10.064113 22 6 0 0.832977 5.845996 10.916658 23 6 0 2.017772 5.318331 10.390647 24 6 0 2.251723 5.351058 9.011699 25 6 0 1.301334 5.904442 8.167938 26 6 0 0.060002 9.653296 2.749276 27 6 0 1.185367 9.328186 1.994119 28 6 0 1.309394 9.803562 0.698798 29 6 0 0.347742 10.603818 0.104620 30 6 0 -0.780628 10.934459 0.846681 31 6 0 -0.902942 10.458259 2.140692 32 1 0 4.040277 11.808188 5.989553 33 1 0 0.808869 12.516307 3.463534 34 1 0 0.910353 7.951893 5.318866 35 1 0 -2.220240 8.954820 4.134221 36 1 0 -2.757276 7.022404 8.944771 37 1 0 -1.011250 6.828158 10.485285 38 1 0 0.658486 5.828105 11.986249 39 1 0 3.170794 4.942733 8.607228 40 1 0 1.476475 5.926326 7.098842 41 1 0 1.959864 8.709302 2.426631 42 1 0 0.479610 10.958357 -0.910345 43 1 0 -1.564941 11.557358 0.433625 44 1 0 -0.945238 11.045699 4.897778 45 1 0 -0.212672 10.060277 6.175710 46 1 0 -0.491574 6.482556 3.613378 47 1 0 -2.267531 6.499523 3.599094 48 1 0 -1.363918 7.424762 2.388713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901335 0.000000 3 F 8.727647 5.419668 0.000000 4 O 4.650502 4.243983 4.788971 0.000000 5 N 5.469879 3.870653 5.516664 2.841222 0.000000 6 N 5.987022 5.179794 6.102230 3.093857 1.352272 7 N 7.658842 5.284099 5.430416 4.457678 2.190520 8 N 2.553278 5.243213 7.423666 2.767245 4.371801 9 N 9.349264 12.644056 13.133850 8.985411 10.101386 10 C 7.263345 5.821127 6.005660 4.045582 2.083412 11 C 6.608129 3.979090 5.086335 3.773051 1.344489 12 C 4.096054 3.021585 5.801636 2.419237 1.447225 13 C 4.035489 2.884466 4.879119 1.403986 2.488305 14 C 2.848656 2.997927 5.891162 2.440959 3.845996 15 C 3.717954 3.810221 5.632220 2.952171 5.045039 16 C 1.733643 4.214242 7.179371 2.945287 4.277618 17 C 1.718209 6.316319 9.540519 4.987833 5.936244 18 C 2.539794 6.325506 8.792997 4.081095 5.338701 19 C 8.192157 11.532627 12.239951 7.956149 9.109810 20 C 3.986318 7.606306 9.485894 4.748434 6.030562 21 C 4.704681 8.678624 10.823464 6.058272 6.999647 22 C 6.078964 9.901318 11.615094 6.939408 7.898124 23 C 6.761064 10.172164 11.201776 6.741565 7.946331 24 C 6.292590 9.280149 9.915410 5.595388 7.107099 25 C 4.975570 7.967163 8.986322 4.466675 6.100627 26 C 5.264373 2.374255 3.622487 2.358091 2.978501 27 C 6.429142 3.622801 2.346782 2.645307 3.597971 28 C 7.599294 4.075307 1.344369 4.029615 4.598309 29 C 7.842151 3.614903 2.351112 4.943144 5.072279 30 C 6.921883 2.342383 3.607844 4.795041 4.651316 31 C 5.598060 1.354938 4.065017 3.684364 3.641975 32 H 8.062060 6.896013 6.635671 4.772997 3.124958 33 H 6.769807 3.354424 4.881351 4.250772 2.133454 34 H 4.132101 4.782634 5.735359 0.973937 3.229591 35 H 2.847956 2.274880 6.229801 3.357116 4.116275 36 H 2.454288 7.226867 10.619329 6.050433 6.861512 37 H 4.432647 8.681799 11.345429 6.559158 7.245950 38 H 6.777963 10.755547 12.654081 7.956339 8.735971 39 H 7.115141 9.725991 9.761097 5.784307 7.439279 40 H 4.914742 7.361716 7.994449 3.630673 5.624638 41 H 6.572034 4.511424 2.587429 2.246493 3.717464 42 H 8.876369 4.501172 2.595685 5.986462 6.034210 43 H 7.360597 2.554933 4.506253 5.764464 5.385239 44 H 4.132643 2.332600 6.142803 3.360189 2.075693 45 H 3.539668 3.866572 6.737643 2.711290 2.044937 46 H 4.209222 4.652948 5.517699 2.613256 5.167179 47 H 3.467985 4.386199 6.609949 3.937044 5.954468 48 H 4.613096 3.476630 4.914452 3.345861 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466235 6.425697 0.000000 9 N 9.121804 11.215916 7.624812 0.000000 10 C 1.319993 1.359450 5.751649 9.905402 0.000000 11 C 2.203584 1.321109 5.646225 11.277078 2.087861 12 C 2.437071 3.601743 3.345009 9.963109 3.473958 13 C 3.301826 4.374541 2.956508 9.969781 4.273061 14 C 4.629191 5.867702 2.474668 10.037624 5.725417 15 C 5.747594 6.877146 3.182691 10.375817 6.759742 16 C 4.751646 6.433575 1.302750 8.885388 6.010530 17 C 6.074869 8.066726 2.305093 7.760360 7.393075 18 C 5.271865 7.377738 1.379617 6.862361 6.578103 19 C 8.198742 10.349455 6.482547 1.159765 9.067715 20 C 5.635675 7.863627 2.463309 5.387727 6.864487 21 C 6.519789 8.772143 3.726313 4.831177 7.710724 22 C 7.227535 9.482796 4.871059 3.508570 8.311773 23 C 7.152960 9.365961 5.079819 2.595339 8.141760 24 C 6.354126 8.517572 4.247548 3.509688 7.340350 25 C 5.544490 7.727362 2.868409 4.832474 6.661309 26 C 3.999097 4.278341 4.421811 11.311922 4.595121 27 C 4.340846 4.331371 5.189427 11.487419 4.671044 28 C 5.404148 4.863823 6.540541 12.802442 5.484806 29 C 6.097832 5.325629 7.210174 13.886366 6.163913 30 C 5.860466 5.278690 6.682701 13.750758 6.106342 31 C 4.879520 4.774103 5.351750 12.528666 5.370908 32 H 2.099125 2.151191 6.384238 9.621778 1.080776 33 H 3.231721 2.148381 6.121961 12.214832 3.147494 34 H 3.256533 5.001521 1.932086 8.131659 4.375988 35 H 5.106155 6.103937 3.316627 10.931516 6.142479 36 H 6.945975 8.964571 3.347756 7.718103 8.253361 37 H 6.884461 9.092615 4.065619 5.634827 8.101350 38 H 8.045734 10.285270 5.828041 3.490540 9.100068 39 H 6.616425 8.664982 4.887763 3.492547 7.479714 40 H 5.157564 7.224407 2.525033 5.646184 6.244635 41 H 4.131973 4.405597 4.940031 10.687157 4.474647 42 H 7.034280 6.032988 8.284952 14.889137 6.972392 43 H 6.659187 5.958228 7.441041 14.659756 6.880467 44 H 3.261382 3.970560 4.038108 10.876887 4.124685 45 H 2.518816 4.195173 2.735900 9.114885 3.753234 46 H 5.642729 6.904491 3.002831 9.652543 6.638766 47 H 6.654668 7.874590 3.486522 10.575586 7.730417 48 H 6.076227 6.861418 4.185297 11.332538 6.939942 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344086 1.553575 0.000000 14 C 4.760907 2.549596 1.563917 0.000000 15 C 5.838062 3.921387 2.560053 1.535504 0.000000 16 C 5.441886 2.967713 2.521316 1.506435 2.487558 17 C 7.219207 4.774217 4.810592 3.917160 4.684429 18 C 6.664570 4.354531 4.256962 3.669105 4.360147 19 C 10.322977 8.892317 8.891037 8.910299 9.277753 20 C 7.366784 5.318009 5.262200 4.931714 5.495564 21 C 8.335776 6.337930 6.492829 6.137837 6.787540 22 C 9.205738 7.409748 7.555132 7.334385 7.902902 23 C 9.208232 7.603560 7.589337 7.528772 7.943061 24 C 8.340273 6.779529 6.571173 6.589641 6.879580 25 C 7.376709 5.594043 5.323345 5.230157 5.568504 26 C 3.218053 2.512292 1.526219 2.538060 3.003936 27 C 3.600936 3.567165 2.532939 3.629286 3.682711 28 C 4.234262 4.702002 3.806362 4.779166 4.685930 29 C 4.540738 5.063725 4.350782 5.133816 5.127411 30 C 4.237566 4.383102 3.849033 4.427705 4.660357 31 C 3.580666 3.107861 2.563037 3.125076 3.626175 32 H 3.131381 4.460435 5.201278 6.634602 7.614165 33 H 1.080494 2.855941 3.535305 4.813842 5.836609 34 H 4.362615 2.651981 1.924580 2.492023 3.080531 35 H 4.876589 2.751066 2.166613 1.092191 2.154728 36 H 8.143545 5.732307 5.869626 4.953867 5.684356 37 H 8.574766 6.486825 6.781612 6.303548 7.067476 38 H 10.033850 8.262195 8.511603 8.263941 8.883489 39 H 8.592990 7.242916 6.916071 7.065046 7.216763 40 H 6.843367 5.128083 4.620038 4.608411 4.789655 41 H 3.903537 3.806589 2.724847 3.871182 3.833382 42 H 5.364329 6.108256 5.433625 6.185574 6.095482 43 H 4.894782 5.066189 4.698286 5.102198 5.373526 44 H 2.736739 1.090444 2.190121 2.809616 4.228228 45 H 3.309684 1.090355 2.180554 2.760690 4.197403 46 H 6.018476 4.219287 2.780669 2.169153 1.091989 47 H 6.795552 4.715980 3.511014 2.171883 1.092395 48 H 5.800391 4.242637 2.824538 2.173887 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226566 1.365976 0.000000 19 C 7.735258 6.613944 5.702600 0.000000 20 C 3.596538 2.537560 1.474721 4.227963 0.000000 21 C 4.717030 3.034930 2.503584 3.719741 1.400147 22 C 5.972985 4.411738 3.775518 2.453606 2.420848 23 C 6.316625 5.202930 4.267035 1.435573 2.792389 24 C 5.538282 4.939201 3.764732 2.454089 2.420863 25 C 4.155603 3.756535 2.486785 3.720522 1.399737 26 C 3.866622 6.243188 5.749485 10.262228 6.751156 27 C 4.882592 7.241870 6.556912 10.503443 7.366913 28 C 6.138318 8.535594 7.910938 11.839722 8.748515 29 C 6.585654 8.991135 8.552284 12.884139 9.541120 30 C 5.873846 8.213080 7.955487 12.697124 9.080793 31 C 4.527307 6.847186 6.598126 11.453722 7.747842 32 H 6.805479 8.009921 7.106730 8.879320 7.183939 33 H 5.698573 7.610999 7.192385 11.229742 8.046697 34 H 2.457957 4.200482 3.180629 7.074612 3.776377 35 H 2.119983 4.266781 4.328941 9.790770 5.699075 36 H 3.489965 1.079757 2.208544 6.611142 2.939759 37 H 4.822937 2.753661 2.729103 4.584929 2.160949 38 H 6.859845 5.077515 4.648858 2.674882 3.403761 39 H 6.179776 5.875623 4.633398 2.675713 3.403882 40 H 3.777958 4.022729 2.686197 4.594116 2.150693 41 H 4.904729 7.145164 6.286074 9.746265 6.909092 42 H 7.650930 10.058989 9.630198 13.903022 10.613115 43 H 6.517137 8.771404 8.654367 13.588143 9.854705 44 H 3.358105 5.097109 4.952390 9.789584 6.060400 45 H 2.577474 3.928714 3.507310 8.031059 4.422316 46 H 2.771905 4.807036 4.203496 8.591551 5.103906 47 H 2.697659 4.501462 4.416781 9.467858 5.611464 48 H 3.440312 5.716731 5.412961 10.250690 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788819 2.426246 1.399036 0.000000 25 C 2.414114 2.788948 2.407747 1.386148 0.000000 26 C 8.007205 9.044289 9.000852 7.907644 6.704977 27 C 8.681512 9.584442 9.342030 8.136406 7.060561 28 C 10.064721 10.967860 10.702852 9.477188 8.425631 29 C 10.819730 11.822542 11.684509 10.514404 9.381396 30 C 10.294154 11.397395 11.421875 10.345871 9.123401 31 C 8.937412 10.064987 10.149443 9.123933 7.869166 32 H 7.940585 8.373223 8.098049 7.350294 6.863045 33 H 9.044923 10.002134 10.062664 9.176315 8.129619 34 H 5.095204 5.981310 5.821082 4.711755 3.530175 35 H 6.793322 8.061537 8.386159 7.534942 6.162561 36 H 2.942461 4.261713 5.272145 5.280904 4.280844 37 H 1.084441 2.133517 3.385780 3.873018 3.401674 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872793 3.408040 2.156645 1.083982 2.147729 40 H 3.395352 3.872500 3.390964 2.142653 1.083568 41 H 8.242426 9.030445 8.656072 7.397709 6.423668 42 H 11.897794 12.889496 12.723532 11.533826 10.422692 43 H 11.020951 12.176356 12.284282 11.254708 9.999530 44 H 6.997797 8.150207 8.470761 7.718409 6.494117 45 H 5.340796 6.428852 6.725075 6.024352 4.850995 46 H 6.462648 7.449667 7.320083 6.160182 4.928768 47 H 6.816868 7.974145 8.116911 7.144153 5.827972 48 H 7.844614 8.946770 8.938894 7.825410 6.543270 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824977 2.428798 1.385002 0.000000 30 C 2.442929 2.786012 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720683 2.393949 1.384266 32 H 5.566466 5.501311 6.282383 7.051082 7.103074 33 H 3.044305 3.530587 3.905544 3.892628 3.446253 34 H 3.196977 3.608844 4.993289 5.876870 5.635206 35 H 2.757797 4.039504 4.998080 5.054841 4.098703 36 H 7.296767 8.317008 9.605660 10.030750 9.208168 37 H 8.305109 9.120042 10.488744 11.129272 10.479389 38 H 10.015585 10.600511 11.984761 12.809259 12.338390 39 H 8.135234 8.179690 9.467614 10.597728 10.570742 40 H 5.900461 6.141303 7.484747 8.489531 8.322586 41 H 2.145856 1.081633 2.146142 3.402920 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162386 43 H 3.410005 3.868920 3.377561 2.162369 1.083405 44 H 2.750519 3.990058 4.925211 4.984117 4.055966 45 H 3.461276 4.469471 5.690268 6.121081 5.430038 46 H 3.332342 3.678551 4.771513 5.477284 5.249533 47 H 4.010721 4.743393 5.667696 5.991348 5.427275 48 H 2.669067 3.205867 3.957411 4.272384 3.877636 31 32 33 34 35 31 C 0.000000 32 H 6.408701 0.000000 33 H 2.985928 4.162235 0.000000 34 H 4.435166 5.011712 4.928126 0.000000 35 H 2.823076 7.125870 4.723294 3.494260 0.000000 36 H 7.844688 8.822911 8.540744 5.240481 5.211912 37 H 9.100637 8.398228 9.218073 5.625587 6.805907 38 H 10.991423 9.119116 10.834728 7.001994 8.928480 39 H 9.425096 7.398830 9.454908 4.997795 8.072662 40 H 7.126240 6.511521 7.555728 2.755310 5.623741 41 H 3.366938 5.160002 4.110139 3.168621 4.522102 42 H 3.386794 7.810836 4.654722 6.930182 6.062260 43 H 2.135495 7.896184 3.966725 6.556831 4.571327 44 H 2.819290 5.160302 2.701229 3.632102 2.565233 45 H 4.112934 4.601893 3.798885 2.537843 3.069208 46 H 4.259606 7.385542 6.174120 2.651988 3.061316 47 H 4.434031 8.583977 6.759016 3.894347 2.513381 48 H 3.078331 7.834909 5.639155 3.746461 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726983 2.457848 0.000000 39 H 6.291341 4.956956 4.302715 0.000000 40 H 4.746945 4.297682 4.956360 2.472528 0.000000 41 H 8.220898 8.792504 10.068822 7.338471 5.459686 42 H 11.094704 12.212354 13.880692 11.576458 9.511160 43 H 9.717359 11.122400 13.085530 11.532052 9.240339 44 H 5.987364 7.000875 8.946599 8.243053 6.075966 45 H 4.834395 5.445802 7.241033 6.599195 4.560148 46 H 5.817954 6.900190 8.476787 6.381420 4.041172 47 H 5.393470 7.007558 8.908241 7.555156 5.156974 48 H 6.714553 8.126179 9.937410 8.086655 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472687 5.980979 4.535911 0.000000 45 H 4.538792 7.176209 6.086166 1.772235 0.000000 46 H 3.517998 6.437395 6.084124 4.762118 4.409469 47 H 4.912093 6.911079 6.007955 4.909456 4.851841 48 H 3.563567 5.173845 4.576148 4.425142 4.755276 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320457 0.0729812 0.0655357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5152536383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4727990636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000027 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3673 3512. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2952 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001951 0.000001306 0.000000385 2 9 0.000000580 0.000001295 0.000001837 3 9 -0.000003084 0.000000203 0.000000439 4 8 -0.000001761 0.000000140 0.000000220 5 7 0.000003128 0.000000657 0.000002093 6 7 0.000001064 -0.000003203 -0.000001623 7 7 0.000000649 -0.000002172 -0.000000025 8 7 -0.000000595 -0.000000451 -0.000000413 9 7 -0.000005337 -0.000000351 -0.000006869 10 6 0.000000195 0.000000172 -0.000000943 11 6 0.000004481 0.000001313 0.000000134 12 6 0.000001656 0.000000800 0.000001059 13 6 0.000000235 -0.000001169 0.000001430 14 6 -0.000000945 -0.000000171 0.000001888 15 6 -0.000000627 0.000000697 0.000000964 16 6 -0.000001638 0.000001072 0.000001285 17 6 0.000000034 0.000001023 0.000000541 18 6 -0.000000084 0.000000988 -0.000000515 19 6 0.000005913 -0.000005338 0.000005143 20 6 0.000000481 -0.000000788 -0.000000679 21 6 0.000001576 -0.000001412 0.000000902 22 6 -0.000000990 -0.000000347 -0.000002076 23 6 -0.000000508 -0.000001845 -0.000002796 24 6 -0.000001492 -0.000001495 -0.000001462 25 6 -0.000000345 -0.000000853 -0.000000075 26 6 -0.000001141 0.000000503 0.000000147 27 6 0.000000321 -0.000000541 -0.000000607 28 6 0.000001205 0.000000095 -0.000001457 29 6 -0.000000550 0.000000941 0.000000686 30 6 -0.000000271 0.000001346 0.000000713 31 6 -0.000000857 0.000001255 0.000000659 32 1 0.000001669 -0.000002278 -0.000000680 33 1 0.000001284 -0.000000581 0.000000529 34 1 0.000001072 -0.000000308 -0.000000828 35 1 -0.000000681 0.000002885 0.000000376 36 1 -0.000000094 0.000001067 0.000001154 37 1 -0.000000026 0.000000364 0.000000261 38 1 0.000000904 -0.000001312 -0.000000293 39 1 -0.000000827 -0.000002112 -0.000001645 40 1 -0.000000979 -0.000000916 -0.000001478 41 1 -0.000001356 0.000000125 -0.000000713 42 1 -0.000000789 0.000001023 0.000000322 43 1 0.000000020 0.000001935 0.000000977 44 1 0.000001041 0.000001409 0.000000373 45 1 0.000001245 0.000000353 0.000000321 46 1 -0.000002156 0.000001599 -0.000000154 47 1 -0.000002054 0.000001275 0.000000447 48 1 -0.000001517 0.000001803 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006869 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007656 RMS 0.000000781 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 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 24 55 56 57 58 59 60 61 62 63 64 65 DE= 1.59D-10 DEPred=-6.35D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00216 0.00226 0.00279 0.00354 0.00589 Eigenvalues --- 0.00682 0.00850 0.00968 0.01441 0.01562 Eigenvalues --- 0.01702 0.01843 0.01964 0.02041 0.02057 Eigenvalues --- 0.02126 0.02153 0.02166 0.02170 0.02195 Eigenvalues --- 0.02218 0.02233 0.02245 0.02253 0.02257 Eigenvalues --- 0.02285 0.02325 0.02362 0.02431 0.02475 Eigenvalues --- 0.02489 0.02799 0.03142 0.04467 0.04654 Eigenvalues --- 0.04905 0.05007 0.05164 0.05407 0.05533 Eigenvalues --- 0.05787 0.06068 0.06601 0.06684 0.07113 Eigenvalues --- 0.07906 0.08233 0.08701 0.08927 0.11905 Eigenvalues --- 0.12328 0.13911 0.14405 0.14891 0.15106 Eigenvalues --- 0.15453 0.15763 0.15843 0.15956 0.15974 Eigenvalues --- 0.15999 0.16004 0.16035 0.16424 0.17718 Eigenvalues --- 0.18287 0.19026 0.20193 0.21346 0.21674 Eigenvalues --- 0.21967 0.22294 0.22568 0.22895 0.23135 Eigenvalues --- 0.23368 0.24058 0.24442 0.24784 0.24947 Eigenvalues --- 0.25009 0.25453 0.25736 0.26409 0.27016 Eigenvalues --- 0.28361 0.29808 0.30042 0.30677 0.31767 Eigenvalues --- 0.32936 0.33004 0.34005 0.34406 0.34580 Eigenvalues --- 0.34752 0.34795 0.34978 0.35169 0.35481 Eigenvalues --- 0.35507 0.35554 0.35597 0.35629 0.35697 Eigenvalues --- 0.35771 0.35988 0.36634 0.36855 0.37319 Eigenvalues --- 0.37892 0.38424 0.39504 0.40784 0.41394 Eigenvalues --- 0.42425 0.43799 0.44560 0.45536 0.45694 Eigenvalues --- 0.46207 0.46444 0.47270 0.47373 0.47496 Eigenvalues --- 0.48238 0.48888 0.49167 0.50493 0.51249 Eigenvalues --- 0.52787 0.53346 0.54281 0.55321 0.59907 Eigenvalues --- 0.63078 0.66713 1.24513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-2.70810540D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09366 0.25096 0.36683 0.23831 0.05024 Iteration 1 RMS(Cart)= 0.00004698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 -0.00001 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90154 0.00000 -0.00001 0.00000 -0.00001 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92940 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00001 0.00000 0.00001 1.91528 A25 1.90794 0.00000 -0.00001 0.00000 -0.00001 1.90793 A26 1.92742 0.00000 -0.00001 0.00000 -0.00001 1.92741 A27 1.94381 0.00000 -0.00001 0.00000 -0.00001 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90247 0.00000 0.00001 0.00000 0.00001 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 -0.00001 1.92241 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 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D106 3.10818 0.00000 -0.00001 0.00000 -0.00001 3.10817 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00001 0.00000 0.00001 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.464548D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992647 7.926885 6.675386 2 9 0 -2.010944 10.811191 2.836181 3 9 0 2.407352 9.475259 -0.004019 4 8 0 1.072999 8.393954 4.466394 5 7 0 1.118386 11.166353 5.086341 6 7 0 2.147563 10.902996 5.923044 7 7 0 2.707778 12.541093 4.468043 8 7 0 -0.510723 7.358339 6.485576 9 7 0 3.788695 4.283676 11.980950 10 6 0 3.071665 11.751907 5.513449 11 6 0 1.472809 12.138196 4.227529 12 6 0 -0.105086 10.395456 5.143753 13 6 0 -0.064965 9.168846 4.191167 14 6 0 -1.364898 8.318063 4.370564 15 6 0 -1.372038 7.102548 3.432350 16 6 0 -1.498452 7.858393 5.798921 17 6 0 -2.208920 7.236056 8.039485 18 6 0 -0.890441 7.007929 7.764782 19 6 0 2.997623 4.746283 11.270143 20 6 0 0.110229 6.430653 8.681414 21 6 0 -0.108054 6.400591 10.064115 22 6 0 0.832957 5.846038 10.916672 23 6 0 2.017750 5.318352 10.390675 24 6 0 2.251700 5.351039 9.011726 25 6 0 1.301314 5.904407 8.167951 26 6 0 0.059997 9.653290 2.749275 27 6 0 1.185364 9.328216 1.994105 28 6 0 1.309378 9.803625 0.698795 29 6 0 0.347708 10.603877 0.104641 30 6 0 -0.780666 10.934481 0.846714 31 6 0 -0.902965 10.458251 2.140716 32 1 0 4.040342 11.808147 5.989452 33 1 0 0.808828 12.516343 3.463591 34 1 0 0.910394 7.951864 5.318841 35 1 0 -2.220226 8.954802 4.134210 36 1 0 -2.757293 7.022389 8.944753 37 1 0 -1.011266 6.828200 10.485273 38 1 0 0.658470 5.828179 11.986265 39 1 0 3.170769 4.942701 8.607265 40 1 0 1.476453 5.926263 7.098853 41 1 0 1.959875 8.709340 2.426603 42 1 0 0.479564 10.958442 -0.910316 43 1 0 -1.564990 11.557377 0.433674 44 1 0 -0.945198 11.045677 4.897797 45 1 0 -0.212617 10.060246 6.175715 46 1 0 -0.491535 6.482557 3.613359 47 1 0 -2.267494 6.499483 3.599081 48 1 0 -1.363904 7.424751 2.388704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901271 0.000000 3 F 8.727653 5.419668 0.000000 4 O 4.650514 4.243977 4.788978 0.000000 5 N 5.469901 3.870667 5.516611 2.841231 0.000000 6 N 5.987070 5.179800 6.102131 3.093834 1.352270 7 N 7.658859 5.284115 5.430372 4.457720 2.190518 8 N 2.553277 5.243180 7.423703 2.767268 4.371822 9 N 9.349256 12.644013 13.133931 8.985430 10.101358 10 C 7.263385 5.821136 6.005572 4.045595 2.083409 11 C 6.608135 3.979111 5.086315 3.773096 1.344489 12 C 4.096065 3.021592 5.801610 2.419238 1.447226 13 C 4.035484 2.884461 4.879122 1.403984 2.488311 14 C 2.848648 2.997898 5.891176 2.440960 3.846010 15 C 3.717955 3.810204 5.632245 2.952149 5.045038 16 C 1.733639 4.214201 7.179392 2.945304 4.277640 17 C 1.718208 6.316262 9.540544 4.987856 5.936267 18 C 2.539790 6.325460 8.793034 4.081119 5.338720 19 C 8.192152 11.532587 12.240031 7.956172 9.109788 20 C 3.986313 7.606263 9.485945 4.748460 6.030571 21 C 4.704671 8.678561 10.823502 6.058289 6.999635 22 C 6.078953 9.901255 11.615140 6.939423 7.898100 23 C 6.761057 10.172120 11.201845 6.741586 7.946316 24 C 6.292586 9.280127 9.915497 5.595419 7.107104 25 C 4.975567 7.967142 8.986402 4.466710 6.100645 26 C 5.264357 2.374255 3.622486 2.358092 2.978493 27 C 6.429144 3.622802 2.346781 2.645313 3.597937 28 C 7.599290 4.075310 1.344366 4.029621 4.598267 29 C 7.842127 3.614904 2.351110 4.943146 5.072244 30 C 6.921843 2.342385 3.607843 4.795042 4.651300 31 C 5.598019 1.354938 4.065017 3.684364 3.641974 32 H 8.062111 6.896020 6.635565 4.773001 3.124954 33 H 6.769783 3.354445 4.881372 4.250823 2.133451 34 H 4.132139 4.782632 5.735369 0.973935 3.229591 35 H 2.847951 2.274832 6.229791 3.357116 4.116289 36 H 2.454288 7.226805 10.619354 6.050458 6.861536 37 H 4.432631 8.681715 11.345445 6.559166 7.245927 38 H 6.777954 10.755474 12.654118 7.956350 8.735936 39 H 7.115139 9.725983 9.761205 5.784341 7.439290 40 H 4.914740 7.361714 7.994545 3.630718 5.624675 41 H 6.572052 4.511423 2.587430 2.246500 3.717422 42 H 8.876343 4.501173 2.595683 5.986466 6.034170 43 H 7.360547 2.554938 4.506250 5.764465 5.385231 44 H 4.132643 2.332607 6.142769 3.360188 2.075690 45 H 3.539699 3.866573 6.737624 2.711295 2.044940 46 H 4.209235 4.652922 5.517720 2.613211 5.167153 47 H 3.467993 4.386191 6.609975 3.937023 5.954478 48 H 4.613089 3.476619 4.914477 3.345840 5.238186 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466264 6.425739 0.000000 9 N 9.121784 11.215930 7.624807 0.000000 10 C 1.319993 1.359449 5.751693 9.905411 0.000000 11 C 2.203585 1.321106 5.646256 11.277072 2.087858 12 C 2.437071 3.601742 3.345012 9.963064 3.473958 13 C 3.301811 4.374565 2.956510 9.969770 4.273065 14 C 4.629196 5.867723 2.474664 10.037619 5.725431 15 C 5.747569 6.877160 3.182685 10.375827 6.759734 16 C 4.751676 6.433605 1.302750 8.885382 6.010566 17 C 6.074925 8.066756 2.305095 7.760353 7.393129 18 C 5.271907 7.377776 1.379617 6.862357 6.578154 19 C 8.198730 10.349475 6.482546 1.159762 9.067732 20 C 5.635706 7.863665 2.463308 5.387724 6.864535 21 C 6.519810 8.772155 3.726307 4.831174 7.710756 22 C 7.227540 9.482802 4.871051 3.508568 8.311794 23 C 7.152959 9.365986 5.079815 2.595338 8.141787 24 C 6.354134 8.517625 4.247548 3.509688 7.340394 25 C 5.544514 7.727423 2.868411 4.832473 6.661364 26 C 3.999063 4.278354 4.421817 11.311930 4.595105 27 C 4.340774 4.331362 5.189454 11.487462 4.670994 28 C 5.404067 4.863793 6.540567 12.802495 5.484738 29 C 6.097767 5.325600 7.210184 13.886399 6.163856 30 C 5.860430 5.278681 6.682696 13.750763 6.106312 31 C 4.879500 4.774112 5.351740 12.528658 5.370899 32 H 2.099124 2.151191 6.384287 9.621800 1.080776 33 H 3.231719 2.148382 6.121978 12.214820 3.147493 34 H 3.256505 5.001547 1.932127 8.131662 4.375990 35 H 5.106169 6.103945 3.316627 10.931508 6.142491 36 H 6.946038 8.964599 3.347760 7.718096 8.253419 37 H 6.884482 9.092606 4.065608 5.634827 8.101373 38 H 8.045732 10.285258 5.828034 3.490533 9.100077 39 H 6.616427 8.665050 4.887766 3.492549 7.479760 40 H 5.157595 7.224493 2.525038 5.646187 6.244704 41 H 4.131883 4.405584 4.940072 10.687218 4.474585 42 H 7.034210 6.032949 8.284964 14.889177 6.972326 43 H 6.659163 5.958220 7.441029 14.659750 6.880445 44 H 3.261389 3.970540 4.038103 10.876831 4.124679 45 H 2.518833 4.195170 2.735907 9.114824 3.753241 46 H 5.642673 6.904487 3.002831 9.652567 6.638733 47 H 6.654657 7.874610 3.486507 10.575583 7.730419 48 H 6.076195 6.861429 4.185294 11.332556 6.939926 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344116 1.553577 0.000000 14 C 4.760930 2.549609 1.563918 0.000000 15 C 5.838083 3.921391 2.560045 1.535504 0.000000 16 C 5.441909 2.967726 2.521318 1.506432 2.487557 17 C 7.219219 4.774222 4.810590 3.917154 4.684431 18 C 6.664589 4.354528 4.256959 3.669098 4.360145 19 C 10.322976 8.892278 8.891030 8.910297 9.277765 20 C 7.366801 5.317994 5.262197 4.931708 5.495565 21 C 8.335765 6.337895 6.492813 6.137824 6.787541 22 C 9.205721 7.409704 7.555114 7.334372 7.902904 23 C 9.208235 7.603525 7.589329 7.528765 7.943066 24 C 8.340306 6.779513 6.571178 6.589643 6.879586 25 C 7.376751 5.594037 5.323354 5.230160 5.568507 26 C 3.218078 2.512287 1.526221 2.538057 3.003931 27 C 3.600943 3.567148 2.532943 3.629298 3.682723 28 C 4.234252 4.701981 3.806366 4.779177 4.685950 29 C 4.540726 5.063706 4.350782 5.133816 5.127424 30 C 4.237568 4.383093 3.849033 4.427695 4.660358 31 C 3.580685 3.107859 2.563037 3.125061 3.626167 32 H 3.131379 4.460434 5.201277 6.634614 7.614150 33 H 1.080493 2.855932 3.535338 4.813859 5.836637 34 H 4.362642 2.651980 1.924583 2.492045 3.080533 35 H 4.876598 2.751086 2.166612 1.092192 2.154733 36 H 8.143553 5.732310 5.869625 4.953862 5.684360 37 H 8.574733 6.486780 6.781584 6.303524 7.067471 38 H 10.033815 8.262143 8.511579 8.263925 8.883493 39 H 8.593039 7.242906 6.916083 7.065054 7.216771 40 H 6.843437 5.128096 4.620060 4.608421 4.789655 41 H 3.903540 3.806568 2.724850 3.871201 3.833399 42 H 5.364308 6.108234 5.433626 6.185575 6.095498 43 H 4.894784 5.066185 4.698287 5.102185 5.373526 44 H 2.736716 1.090445 2.190121 2.809626 4.228238 45 H 3.309678 1.090355 2.180557 2.760711 4.197415 46 H 6.018480 4.219268 2.780642 2.169148 1.091988 47 H 6.795579 4.715997 3.511011 2.171889 1.092396 48 H 5.800412 4.242642 2.824532 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474720 4.227962 0.000000 21 C 4.717020 3.034924 2.503581 3.719740 1.400148 22 C 5.972974 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792387 24 C 5.538283 4.939197 3.764731 2.454094 2.420861 25 C 4.155605 3.756532 2.486784 3.720525 1.399736 26 C 3.866620 6.243183 5.749485 10.262239 6.751161 27 C 4.882608 7.241886 6.556936 10.503488 7.366945 28 C 6.138331 8.535606 7.910960 11.839775 8.748548 29 C 6.585652 8.991125 8.552288 12.884172 9.541134 30 C 5.873830 8.213052 7.955471 12.697130 9.080786 31 C 4.527287 6.847156 6.598106 11.453715 7.747828 32 H 6.805518 8.009989 7.106793 8.879351 7.184002 33 H 5.698579 7.610982 7.192384 11.229733 8.046697 34 H 2.457997 4.200525 3.180668 7.074621 3.776406 35 H 2.119984 4.266778 4.328937 9.790766 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822919 2.753652 2.729097 4.584930 2.160949 38 H 6.859833 5.077511 4.648855 2.674876 3.403761 39 H 6.179780 5.875620 4.633397 2.675720 3.403881 40 H 3.777964 4.022726 2.686196 4.594123 2.150692 41 H 4.904759 7.145199 6.286116 9.746329 6.909143 42 H 7.650929 10.058979 9.630202 13.903061 10.613132 43 H 6.517114 8.771364 8.654342 13.588138 9.854688 44 H 3.358108 5.097099 4.952374 9.789535 6.060374 45 H 2.577499 3.928730 3.507309 8.031005 4.422296 46 H 2.771910 4.807054 4.203506 8.591578 5.103920 47 H 2.697658 4.501462 4.416770 9.467859 5.611453 48 H 3.440309 5.716729 5.412959 10.250710 6.539074 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007195 9.044280 9.000859 7.907668 6.705001 27 C 8.681531 9.584464 9.342069 8.136461 7.060615 28 C 10.064739 10.967884 10.702896 9.477252 8.425690 29 C 10.819726 11.822543 11.684533 10.514450 9.381437 30 C 10.294127 11.397372 11.421874 10.345892 9.123420 31 C 8.937379 10.064956 10.149431 9.123941 7.869174 32 H 7.940638 8.373264 8.098090 7.350348 6.863109 33 H 9.044889 10.002098 10.062656 9.176342 8.129652 34 H 5.095225 5.981322 5.821093 4.711772 3.530202 35 H 6.793308 8.061521 8.386152 7.534944 6.162566 36 H 2.942460 4.261708 5.272140 5.280900 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242466 9.030488 8.656130 7.397783 6.423740 42 H 11.897792 12.889500 12.723562 11.533878 10.422738 43 H 11.020912 12.176321 12.284271 11.254720 9.999540 44 H 6.997748 8.150150 8.470715 7.718385 6.494104 45 H 5.340755 6.428798 6.725027 6.024321 4.850978 46 H 6.462665 7.449686 7.320102 6.160198 4.928781 47 H 6.816863 7.974141 8.116904 7.144141 5.827957 48 H 7.844616 8.946774 8.938906 7.825426 6.543281 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566444 5.501250 6.282302 7.051015 7.103039 33 H 3.044350 3.530626 3.905571 3.892647 3.446277 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757779 4.039496 4.998067 5.054816 4.098669 36 H 7.296760 8.317024 9.605671 10.030737 9.208135 37 H 8.305083 9.120043 10.488741 11.129244 10.479339 38 H 10.015569 10.600525 11.984775 12.809249 12.338356 39 H 8.135269 8.179759 9.467695 10.597793 10.570781 40 H 5.900501 6.141373 7.484824 8.489591 8.322624 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750509 3.990036 4.925182 4.984088 4.055947 45 H 3.461275 4.469461 5.690253 6.121065 5.430029 46 H 3.332322 3.678552 4.771525 5.477290 5.249527 47 H 4.010721 4.743407 5.667718 5.991365 5.427282 48 H 2.669062 3.205878 3.957432 4.272400 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408687 0.000000 33 H 2.985963 4.162234 0.000000 34 H 4.435169 5.011707 4.928157 0.000000 35 H 2.823040 7.125882 4.723290 3.494283 0.000000 36 H 7.844655 8.822988 8.540720 5.240524 5.211908 37 H 9.100584 8.398274 9.218011 5.625604 6.805881 38 H 10.991382 9.119146 10.834672 7.002003 8.928462 39 H 9.425119 7.398882 9.454957 4.997809 8.072670 40 H 7.126266 6.511593 7.555793 2.755345 5.623752 41 H 3.366938 5.159926 4.110174 3.168630 4.522103 42 H 3.386794 7.810758 4.654733 6.930189 6.062234 43 H 2.135497 7.896157 3.966740 6.556836 4.571291 44 H 2.819282 5.160298 2.701187 3.632104 2.565252 45 H 4.112932 4.601903 3.798865 2.537846 3.069241 46 H 4.259588 7.385501 6.174135 2.651969 3.061315 47 H 4.434029 8.583972 6.759048 3.894349 2.513402 48 H 3.078325 7.834884 5.639190 3.746462 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336562 0.000000 38 H 4.726983 2.457852 0.000000 39 H 6.291337 4.956958 4.302715 0.000000 40 H 4.746940 4.297682 4.956360 2.472531 0.000000 41 H 8.220934 8.792527 10.068857 7.338557 5.459774 42 H 11.094690 12.212327 13.880685 11.576531 9.511225 43 H 9.717313 11.122337 13.085482 11.532083 9.240370 44 H 5.987353 7.000812 8.946531 8.243037 6.075972 45 H 4.834410 5.445756 7.240972 6.599168 4.560149 46 H 5.817976 6.900203 8.476809 6.381437 4.041177 47 H 5.393473 7.007553 8.908242 7.555143 5.156949 48 H 6.714552 8.126171 9.937415 8.086676 5.700754 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472664 5.980948 4.535898 0.000000 45 H 4.538779 7.176191 6.086161 1.772237 0.000000 46 H 3.518005 6.437407 6.084118 4.762106 4.409459 47 H 4.912109 6.911101 6.007962 4.909482 4.851866 48 H 3.563581 5.173865 4.576153 4.425152 4.755287 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5154442455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4729896922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000035 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2801 2682. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000001625 0.000001031 2 9 0.000000292 0.000001735 0.000001211 3 9 -0.000001411 -0.000000186 -0.000000501 4 8 -0.000000495 -0.000000280 -0.000000275 5 7 0.000000973 -0.000000657 0.000000243 6 7 0.000001638 -0.000001031 -0.000000198 7 7 0.000001978 -0.000001277 -0.000000050 8 7 -0.000000319 0.000000279 0.000000109 9 7 -0.000000022 -0.000003150 -0.000001814 10 6 0.000001738 -0.000001388 -0.000000429 11 6 0.000002008 -0.000000260 0.000000300 12 6 0.000000854 0.000000231 0.000000427 13 6 0.000000147 0.000000512 0.000000183 14 6 -0.000000452 0.000001055 0.000000602 15 6 -0.000001395 0.000001316 0.000000307 16 6 -0.000000228 0.000001113 0.000000474 17 6 0.000000196 0.000001000 0.000000706 18 6 -0.000000078 0.000000293 0.000000138 19 6 -0.000000226 -0.000002406 -0.000001589 20 6 -0.000000096 -0.000000407 -0.000000226 21 6 0.000000455 -0.000000515 -0.000000226 22 6 0.000000431 -0.000001280 -0.000000712 23 6 -0.000000209 -0.000001726 -0.000001209 24 6 -0.000000588 -0.000001649 -0.000001130 25 6 -0.000000549 -0.000001095 -0.000000743 26 6 -0.000000315 0.000000702 0.000000351 27 6 -0.000000749 0.000000133 -0.000000093 28 6 -0.000000791 0.000000221 -0.000000244 29 6 -0.000000660 0.000000901 0.000000372 30 6 -0.000000248 0.000001409 0.000000820 31 6 0.000000151 0.000001271 0.000000753 32 1 0.000001956 -0.000002175 -0.000000748 33 1 0.000001425 0.000000093 0.000000395 34 1 -0.000000347 -0.000000321 -0.000000317 35 1 -0.000000269 0.000001642 0.000000942 36 1 0.000000334 0.000001139 0.000000759 37 1 0.000000721 -0.000000087 0.000000204 38 1 0.000000685 -0.000001308 -0.000000551 39 1 -0.000000922 -0.000002148 -0.000001585 40 1 -0.000000853 -0.000000896 -0.000000862 41 1 -0.000000932 -0.000000393 -0.000000536 42 1 -0.000000812 0.000000991 0.000000340 43 1 -0.000000022 0.000001924 0.000001151 44 1 0.000001166 0.000000883 0.000000824 45 1 0.000001146 0.000000136 0.000000537 46 1 -0.000001847 0.000000810 -0.000000060 47 1 -0.000001808 0.000001770 0.000000557 48 1 -0.000001671 0.000001453 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000246 RMS 0.000000047 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.53D-10 DEPred=-3.46D-10 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00056 0.00204 0.00286 0.00387 0.00511 Eigenvalues --- 0.00837 0.00902 0.01004 0.01166 0.01614 Eigenvalues --- 0.01773 0.01889 0.01908 0.01967 0.02087 Eigenvalues --- 0.02108 0.02147 0.02166 0.02175 0.02199 Eigenvalues --- 0.02213 0.02219 0.02238 0.02248 0.02267 Eigenvalues --- 0.02297 0.02322 0.02363 0.02410 0.02494 Eigenvalues --- 0.02647 0.02902 0.03015 0.04308 0.04613 Eigenvalues --- 0.04807 0.05040 0.05289 0.05473 0.05556 Eigenvalues --- 0.05725 0.05830 0.05998 0.06570 0.07197 Eigenvalues --- 0.07374 0.08049 0.08816 0.08974 0.11606 Eigenvalues --- 0.12381 0.13745 0.14185 0.14881 0.15149 Eigenvalues --- 0.15609 0.15876 0.15939 0.15974 0.15989 Eigenvalues --- 0.16004 0.16028 0.16115 0.17138 0.17773 Eigenvalues --- 0.18361 0.18678 0.19919 0.20840 0.21006 Eigenvalues --- 0.21590 0.21979 0.22541 0.22620 0.23103 Eigenvalues --- 0.23309 0.24188 0.24219 0.24654 0.24852 Eigenvalues --- 0.24972 0.25079 0.25509 0.25924 0.26910 Eigenvalues --- 0.27866 0.28680 0.29394 0.29810 0.30802 Eigenvalues --- 0.32885 0.33347 0.33812 0.34337 0.34478 Eigenvalues --- 0.34573 0.34758 0.35009 0.35081 0.35393 Eigenvalues --- 0.35511 0.35534 0.35580 0.35588 0.35616 Eigenvalues --- 0.35873 0.35937 0.36056 0.36420 0.36656 Eigenvalues --- 0.37667 0.38365 0.39695 0.41252 0.41731 Eigenvalues --- 0.42465 0.43068 0.44068 0.45442 0.45811 Eigenvalues --- 0.45962 0.46583 0.46970 0.47272 0.47501 Eigenvalues --- 0.47609 0.48418 0.48675 0.50185 0.51157 Eigenvalues --- 0.53087 0.53281 0.54690 0.55538 0.59980 Eigenvalues --- 0.62346 0.66500 1.13018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.60759006D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.58122 0.06680 0.07846 0.08005 0.19347 Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 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 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.105496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992641 7.926893 6.675392 2 9 0 -2.010949 10.811186 2.836175 3 9 0 2.407340 9.475244 -0.004032 4 8 0 1.073009 8.393977 4.466401 5 7 0 1.118385 11.166375 5.086334 6 7 0 2.147543 10.903042 5.923069 7 7 0 2.707793 12.541096 4.468033 8 7 0 -0.510714 7.358358 6.485587 9 7 0 3.788674 4.283612 11.980938 10 6 0 3.071655 11.751940 5.513470 11 6 0 1.472829 12.138194 4.227503 12 6 0 -0.105088 10.395478 5.143745 13 6 0 -0.064961 9.168861 4.191168 14 6 0 -1.364889 8.318073 4.370572 15 6 0 -1.372023 7.102553 3.432364 16 6 0 -1.498442 7.858409 5.798931 17 6 0 -2.208916 7.236062 8.039491 18 6 0 -0.890434 7.007944 7.764792 19 6 0 2.997608 4.746236 11.270137 20 6 0 0.110233 6.430660 8.681421 21 6 0 -0.108055 6.400578 10.064121 22 6 0 0.832949 5.846008 10.916673 23 6 0 2.017742 5.318325 10.390673 24 6 0 2.251699 5.351034 9.011726 25 6 0 1.301319 5.904418 8.167956 26 6 0 0.059997 9.653295 2.749273 27 6 0 1.185363 9.328218 1.994101 28 6 0 1.309368 9.803612 0.698784 29 6 0 0.347691 10.603853 0.104626 30 6 0 -0.780681 10.934459 0.846700 31 6 0 -0.902971 10.458243 2.140708 32 1 0 4.040321 11.808193 5.989494 33 1 0 0.808865 12.516319 3.463540 34 1 0 0.910406 7.951890 5.318850 35 1 0 -2.220220 8.954806 4.134214 36 1 0 -2.757291 7.022387 8.944756 37 1 0 -1.011268 6.828183 10.485281 38 1 0 0.658458 5.828133 11.986265 39 1 0 3.170768 4.942697 8.607264 40 1 0 1.476463 5.926289 7.098859 41 1 0 1.959878 8.709349 2.426602 42 1 0 0.479540 10.958405 -0.910337 43 1 0 -1.565011 11.557345 0.433657 44 1 0 -0.945200 11.045696 4.897779 45 1 0 -0.212623 10.060278 6.175709 46 1 0 -0.491514 6.482571 3.613373 47 1 0 -2.267473 6.499480 3.599102 48 1 0 -1.363895 7.424750 2.388717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901270 0.000000 3 F 8.727651 5.419668 0.000000 4 O 4.650518 4.243975 4.788982 0.000000 5 N 5.469907 3.870672 5.516626 2.841226 0.000000 6 N 5.987065 5.179808 6.102183 3.093851 1.352271 7 N 7.658867 5.284134 5.430385 4.457702 2.190518 8 N 2.553276 5.243180 7.423706 2.767273 4.371826 9 N 9.349254 12.644032 13.133950 8.985445 10.101408 10 C 7.263383 5.821150 6.005622 4.045597 2.083410 11 C 6.608149 3.979126 5.086306 3.773074 1.344490 12 C 4.096074 3.021588 5.801615 2.419238 1.447226 13 C 4.035488 2.884459 4.879124 1.403984 2.488311 14 C 2.848648 2.997895 5.891173 2.440961 3.846010 15 C 3.717952 3.810200 5.632235 2.952150 5.045037 16 C 1.733639 4.214199 7.179392 2.945306 4.277641 17 C 1.718208 6.316265 9.540546 4.987862 5.936280 18 C 2.539790 6.325462 8.793038 4.081125 5.338730 19 C 8.192151 11.532605 12.240050 7.956188 9.109834 20 C 3.986313 7.606268 9.485952 4.748468 6.030590 21 C 4.704673 8.678575 10.823515 6.058302 6.999667 22 C 6.078954 9.901272 11.615156 6.939437 7.898141 23 C 6.761056 10.172134 11.201860 6.741599 7.946354 24 C 6.292583 9.280133 9.915505 5.595427 7.107130 25 C 4.975565 7.967144 8.986405 4.466715 6.100660 26 C 5.264359 2.374254 3.622486 2.358093 2.978499 27 C 6.429146 3.622802 2.346781 2.645316 3.597946 28 C 7.599289 4.075310 1.344366 4.029624 4.598281 29 C 7.842124 3.614904 2.351110 4.943149 5.072260 30 C 6.921840 2.342385 3.607843 4.795044 4.651315 31 C 5.598019 1.354938 4.065017 3.684364 3.641984 32 H 8.062102 6.896035 6.635633 4.773009 3.124954 33 H 6.769806 3.354462 4.881324 4.250789 2.133451 34 H 4.132143 4.782631 5.735372 0.973935 3.229587 35 H 2.847951 2.274828 6.229787 3.357117 4.116291 36 H 2.454289 7.226810 10.619356 6.050464 6.861553 37 H 4.432635 8.681733 11.345462 6.559180 7.245961 38 H 6.777956 10.755496 12.654139 7.956367 8.735984 39 H 7.115136 9.725987 9.761210 5.784348 7.439314 40 H 4.914736 7.361707 7.994540 3.630716 5.624676 41 H 6.572054 4.511423 2.587431 2.246503 3.717427 42 H 8.876339 4.501174 2.595682 5.986468 6.034189 43 H 7.360542 2.554938 4.506250 5.764466 5.385247 44 H 4.132657 2.332601 6.142769 3.360189 2.075693 45 H 3.539705 3.866565 6.737631 2.711299 2.044938 46 H 4.209235 4.652916 5.517705 2.613209 5.167147 47 H 3.467987 4.386190 6.609964 3.937022 5.954477 48 H 4.613084 3.476614 4.914467 3.345844 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466267 6.425736 0.000000 9 N 9.121839 11.215975 7.624807 0.000000 10 C 1.319993 1.359449 5.751690 9.905463 0.000000 11 C 2.203584 1.321106 5.646257 11.277117 2.087858 12 C 2.437071 3.601744 3.345022 9.963108 3.473958 13 C 3.301823 4.374561 2.956514 9.969789 4.273071 14 C 4.629200 5.867722 2.474663 10.037618 5.725433 15 C 5.747580 6.877154 3.182681 10.375806 6.759739 16 C 4.751674 6.433603 1.302749 8.885381 6.010562 17 C 6.074925 8.066766 2.305095 7.760351 7.393129 18 C 5.271910 7.377779 1.379617 6.862356 6.578153 19 C 8.198781 10.349514 6.482547 1.159761 9.067777 20 C 5.635720 7.863675 2.463308 5.387723 6.864543 21 C 6.519832 8.772181 3.726309 4.831174 7.710775 22 C 7.227574 9.482837 4.871053 3.508569 8.311825 23 C 7.152999 9.366016 5.079815 2.595337 8.141821 24 C 6.354168 8.517638 4.247547 3.509687 7.340417 25 C 5.544534 7.727425 2.868409 4.832472 6.661374 26 C 3.999088 4.278359 4.421820 11.311949 4.595126 27 C 4.340813 4.331365 5.189458 11.487480 4.671027 28 C 5.404113 4.863809 6.540570 12.802514 5.484782 29 C 6.097808 5.325628 7.210185 13.886419 6.163902 30 C 5.860461 5.278710 6.682696 13.750783 6.106350 31 C 4.879522 4.774131 5.351741 12.528677 5.370924 32 H 2.099123 2.151190 6.384282 9.621853 1.080776 33 H 3.231719 2.148383 6.121979 12.214861 3.147493 34 H 3.256515 5.001530 1.932133 8.131674 4.375986 35 H 5.106171 6.103951 3.316627 10.931512 6.142495 36 H 6.946040 8.964615 3.347760 7.718093 8.253423 37 H 6.884500 9.092637 4.065610 5.634828 8.101391 38 H 8.045771 10.285303 5.828036 3.490534 9.100115 39 H 6.616465 8.665059 4.887764 3.492546 7.479784 40 H 5.157606 7.224479 2.525034 5.646186 6.244703 41 H 4.131923 4.405576 4.940078 10.687235 4.474613 42 H 7.034254 6.032983 8.284964 14.889198 6.972378 43 H 6.659191 5.958256 7.441028 14.659770 6.880483 44 H 3.261385 3.970549 4.038115 10.876879 4.124679 45 H 2.518822 4.195169 2.735919 9.114875 3.753234 46 H 5.642684 6.904471 3.002829 9.652543 6.638734 47 H 6.654663 7.874606 3.486498 10.575546 7.730422 48 H 6.076212 6.861427 4.185293 11.332539 6.939939 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344107 1.553577 0.000000 14 C 4.760928 2.549609 1.563918 0.000000 15 C 5.838074 3.921391 2.560044 1.535504 0.000000 16 C 5.441910 2.967730 2.521320 1.506432 2.487556 17 C 7.219238 4.774238 4.810597 3.917154 4.684425 18 C 6.664600 4.354543 4.256966 3.669098 4.360139 19 C 10.323017 8.892319 8.891048 8.910298 9.277747 20 C 7.366817 5.318017 5.262206 4.931707 5.495554 21 C 8.335798 6.337928 6.492828 6.137827 6.787531 22 C 9.205761 7.409743 7.555131 7.334374 7.902891 23 C 9.208268 7.603562 7.589344 7.528765 7.943050 24 C 8.340322 6.779539 6.571187 6.589640 6.879568 25 C 7.376757 5.594056 5.323359 5.230156 5.568493 26 C 3.218071 2.512287 1.526222 2.538056 3.003927 27 C 3.600929 3.567151 2.532945 3.629296 3.682717 28 C 4.234247 4.701985 3.806368 4.779174 4.685940 29 C 4.540733 5.063709 4.350783 5.133811 5.127413 30 C 4.237583 4.383094 3.849033 4.427691 4.660348 31 C 3.580694 3.107859 2.563036 3.125058 3.626161 32 H 3.131378 4.460434 5.201286 6.634617 7.614159 33 H 1.080494 2.855935 3.535320 4.813853 5.836618 34 H 4.362625 2.651983 1.924584 2.492045 3.080533 35 H 4.876604 2.751085 2.166612 1.092193 2.154733 36 H 8.143578 5.732330 5.869633 4.953862 5.684352 37 H 8.574773 6.486815 6.781602 6.303530 7.067464 38 H 10.033866 8.262187 8.511600 8.263929 8.883480 39 H 8.593048 7.242929 6.916090 7.065049 7.216752 40 H 6.843425 5.128102 4.620057 4.608412 4.789640 41 H 3.903516 3.806571 2.724852 3.871201 3.833395 42 H 5.364319 6.108239 5.433627 6.185569 6.095485 43 H 4.894806 5.066186 4.698287 5.102179 5.373515 44 H 2.736729 1.090445 2.190121 2.809629 4.228238 45 H 3.309681 1.090355 2.180557 2.760709 4.197414 46 H 6.018460 4.219266 2.780638 2.169148 1.091988 47 H 6.795574 4.715997 3.511011 2.171889 1.092396 48 H 5.800404 4.242640 2.824533 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717022 3.034925 2.503582 3.719740 1.400148 22 C 5.972975 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538280 4.939196 3.764730 2.454094 2.420861 25 C 4.155602 3.756532 2.486784 3.720525 1.399737 26 C 3.866621 6.243188 5.749490 10.262257 6.751169 27 C 4.882609 7.241891 6.556941 10.503506 7.366953 28 C 6.138331 8.535608 7.910964 11.839793 8.748555 29 C 6.585649 8.991126 8.552290 12.884191 9.541139 30 C 5.873827 8.213053 7.955474 12.697149 9.080792 31 C 4.527285 6.847159 6.598109 11.453734 7.747834 32 H 6.805512 8.009983 7.106786 8.879396 7.184004 33 H 5.698582 7.611008 7.192398 11.229771 8.046715 34 H 2.458000 4.200532 3.180675 7.074634 3.776414 35 H 2.119984 4.266779 4.328938 9.790771 5.699072 36 H 3.489964 1.079758 2.208547 6.611136 2.939759 37 H 4.822923 2.753654 2.729098 4.584931 2.160949 38 H 6.859836 5.077511 4.648855 2.674877 3.403761 39 H 6.179777 5.875618 4.633397 2.675719 3.403881 40 H 3.777958 4.022724 2.686195 4.594123 2.150692 41 H 4.904761 7.145204 6.286122 9.746346 6.909151 42 H 7.650925 10.058979 9.630204 13.903080 10.613137 43 H 6.517110 8.771364 8.654343 13.588157 9.854692 44 H 3.358117 5.097121 4.952394 9.789580 6.060400 45 H 2.577502 3.928748 3.507328 8.031053 4.422325 46 H 2.771912 4.807051 4.203502 8.591557 5.103910 47 H 2.697655 4.501448 4.416757 9.467825 5.611433 48 H 3.440308 5.716723 5.412955 10.250696 6.539067 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007210 9.044297 9.000874 7.907676 6.705005 27 C 8.681545 9.584481 9.342083 8.136469 7.060619 28 C 10.064753 10.967901 10.702911 9.477260 8.425693 29 C 10.819740 11.822560 11.684548 10.514457 9.381439 30 C 10.294141 11.397389 11.421889 10.345898 9.123422 31 C 8.937394 10.064974 10.149446 9.123948 7.869177 32 H 7.940649 8.373289 8.098122 7.350371 6.863118 33 H 9.044927 10.002141 10.062688 9.176353 8.129655 34 H 5.095236 5.981335 5.821104 4.711779 3.530207 35 H 6.793314 8.061527 8.386156 7.534943 6.162563 36 H 2.942460 4.261707 5.272139 5.280898 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872794 3.408041 2.156644 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242479 9.030504 8.656144 7.397791 6.423744 42 H 11.897805 12.889517 12.723576 11.533885 10.422740 43 H 11.020926 12.176338 12.284286 11.254726 9.999541 44 H 6.997786 8.150193 8.470755 7.718413 6.494124 45 H 5.340794 6.428843 6.725070 6.024355 4.851004 46 H 6.462654 7.449671 7.320084 6.160179 4.928766 47 H 6.816841 7.974113 8.116874 7.144113 5.827933 48 H 7.844609 8.946764 8.938893 7.825412 6.543270 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566470 5.501293 6.282360 7.051072 7.103083 33 H 3.044321 3.530580 3.905529 3.892623 3.446272 34 H 3.196983 3.608855 4.993300 5.876877 5.635212 35 H 2.757778 4.039494 4.998063 5.054810 4.098663 36 H 7.296767 8.317029 9.605674 10.030738 9.208138 37 H 8.305100 9.120060 10.488758 11.129261 10.479356 38 H 10.015591 10.600546 11.984796 12.809272 12.338379 39 H 8.135274 8.179765 9.467701 10.597797 10.570786 40 H 5.900496 6.141369 7.484819 8.489584 8.322617 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750507 3.990035 4.925181 4.984086 4.055944 45 H 3.461275 4.469466 5.690258 6.121069 5.430029 46 H 3.332315 3.678541 4.771511 5.477275 5.249514 47 H 4.010720 4.743402 5.667709 5.991354 5.427274 48 H 2.669060 3.205873 3.957422 4.272387 3.877629 31 32 33 34 35 31 C 0.000000 32 H 6.408717 0.000000 33 H 2.985957 4.162234 0.000000 34 H 4.435169 5.011706 4.928134 0.000000 35 H 2.823036 7.125886 4.723297 3.494284 0.000000 36 H 7.844659 8.822983 8.540754 5.240532 5.211910 37 H 9.100602 8.398282 9.218059 5.625616 6.805890 38 H 10.991405 9.119177 10.834727 7.002018 8.928470 39 H 9.425123 7.398910 9.454959 4.997814 8.072667 40 H 7.126260 6.511594 7.555775 2.755343 5.623745 41 H 3.366938 5.159968 4.110121 3.168633 4.522102 42 H 3.386794 7.810823 4.654713 6.930190 6.062228 43 H 2.135497 7.896201 3.966751 6.556837 4.571283 44 H 2.819278 5.160296 2.701207 3.632109 2.565254 45 H 4.112929 4.601893 3.798874 2.537854 3.069237 46 H 4.259579 7.385507 6.174103 2.651966 3.061315 47 H 4.434026 8.583977 6.759037 3.894347 2.513405 48 H 3.078317 7.834903 5.639167 3.746465 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726982 2.457853 0.000000 39 H 6.291335 4.956958 4.302714 0.000000 40 H 4.746940 4.297682 4.956360 2.472531 0.000000 41 H 8.220940 8.792542 10.068876 7.338563 5.459771 42 H 11.094691 12.212344 13.880708 11.576535 9.511218 43 H 9.717314 11.122354 13.085506 11.532087 9.240361 44 H 5.987379 7.000854 8.946581 8.243062 6.075980 45 H 4.834432 5.445794 7.241022 6.599199 4.560163 46 H 5.817971 6.900196 8.476794 6.381416 4.041162 47 H 5.393456 7.007535 8.908214 7.555113 5.156927 48 H 6.714544 8.126167 9.937406 8.086661 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472663 5.980946 4.535895 0.000000 45 H 4.538786 7.176195 6.086159 1.772237 0.000000 46 H 3.517995 6.437390 6.084104 4.762105 4.409459 47 H 4.912105 6.911087 6.007952 4.909485 4.851864 48 H 3.563579 5.173850 4.576139 4.425150 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729809 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5138598895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4714053655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000039 0.000006 -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 5.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1399 191. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2356 1319. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 -0.000000235 0.000001721 0.000000985 2 9 0.000000106 0.000001814 0.000001063 3 9 -0.000001167 -0.000000237 -0.000000612 4 8 -0.000000495 -0.000000141 -0.000000222 5 7 0.000001688 0.000000134 0.000000302 6 7 0.000001225 -0.000001601 -0.000000695 7 7 0.000001813 -0.000000503 -0.000000209 8 7 0.000000240 0.000000296 0.000000364 9 7 0.000001709 -0.000004079 -0.000000170 10 6 0.000001988 -0.000001819 -0.000000019 11 6 0.000000915 -0.000001082 0.000000230 12 6 0.000000830 0.000000420 0.000000675 13 6 0.000000004 0.000000733 -0.000000030 14 6 -0.000000507 0.000001460 0.000000493 15 6 -0.000001553 0.000001406 0.000000266 16 6 -0.000000441 0.000001074 0.000000240 17 6 0.000000317 0.000001129 0.000000826 18 6 -0.000000053 -0.000000098 -0.000000204 19 6 -0.000002184 -0.000001314 -0.000003484 20 6 0.000000004 -0.000000623 -0.000000189 21 6 0.000000125 -0.000000426 -0.000000313 22 6 0.000000614 -0.000001278 -0.000000419 23 6 0.000000007 -0.000001799 -0.000001134 24 6 -0.000000383 -0.000001804 -0.000000920 25 6 -0.000000795 -0.000000886 -0.000000876 26 6 -0.000000143 0.000000207 0.000000311 27 6 -0.000001123 0.000000234 0.000000068 28 6 -0.000001122 0.000000283 0.000000130 29 6 -0.000000629 0.000000844 0.000000266 30 6 -0.000000287 0.000001425 0.000000955 31 6 0.000000359 0.000001363 0.000000676 32 1 0.000002206 -0.000002131 -0.000000723 33 1 0.000001705 0.000000104 0.000000595 34 1 -0.000000501 -0.000000288 -0.000000304 35 1 -0.000000143 0.000001527 0.000001021 36 1 0.000000407 0.000001280 0.000000691 37 1 0.000000901 -0.000000135 0.000000137 38 1 0.000000674 -0.000001239 -0.000000589 39 1 -0.000000958 -0.000002126 -0.000001607 40 1 -0.000000881 -0.000000970 -0.000000721 41 1 -0.000000810 -0.000000498 -0.000000523 42 1 -0.000000827 0.000001059 0.000000398 43 1 0.000000047 0.000001951 0.000001132 44 1 0.000001462 0.000000767 0.000000852 45 1 0.000001098 0.000000080 0.000000443 46 1 -0.000001776 0.000000641 -0.000000070 47 1 -0.000001758 0.000001770 0.000000515 48 1 -0.000001673 0.000001354 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004079 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002742 RMS 0.000000261 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 0.00D+00 DEPred=-9.11D-12 R= 0.00D+00 Trust test= 0.00D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00299 0.00369 0.00481 0.00628 Eigenvalues --- 0.00806 0.00955 0.01081 0.01591 0.01714 Eigenvalues --- 0.01837 0.01889 0.01961 0.02078 0.02113 Eigenvalues --- 0.02130 0.02160 0.02167 0.02186 0.02202 Eigenvalues --- 0.02220 0.02236 0.02241 0.02258 0.02283 Eigenvalues --- 0.02298 0.02332 0.02367 0.02447 0.02500 Eigenvalues --- 0.02757 0.03009 0.03361 0.04446 0.04726 Eigenvalues --- 0.04987 0.05096 0.05380 0.05433 0.05531 Eigenvalues --- 0.05743 0.06052 0.06562 0.06838 0.07040 Eigenvalues --- 0.07721 0.07991 0.08762 0.09075 0.11761 Eigenvalues --- 0.12605 0.14099 0.14438 0.15045 0.15143 Eigenvalues --- 0.15645 0.15846 0.15881 0.15969 0.15991 Eigenvalues --- 0.16001 0.16034 0.16059 0.16949 0.17905 Eigenvalues --- 0.18561 0.19292 0.19996 0.21239 0.21614 Eigenvalues --- 0.22053 0.22185 0.22540 0.22790 0.23143 Eigenvalues --- 0.23286 0.24058 0.24404 0.24828 0.24983 Eigenvalues --- 0.25023 0.25446 0.25789 0.26343 0.27480 Eigenvalues --- 0.28849 0.29288 0.29723 0.30769 0.31892 Eigenvalues --- 0.32264 0.33034 0.34087 0.34255 0.34555 Eigenvalues --- 0.34579 0.34739 0.35071 0.35332 0.35428 Eigenvalues --- 0.35491 0.35522 0.35592 0.35610 0.35686 Eigenvalues --- 0.35840 0.35985 0.36037 0.36656 0.36703 Eigenvalues --- 0.37889 0.38612 0.39320 0.40259 0.41912 Eigenvalues --- 0.42419 0.43477 0.44296 0.45278 0.45784 Eigenvalues --- 0.45988 0.46565 0.47043 0.47487 0.47534 Eigenvalues --- 0.48202 0.48525 0.48686 0.50482 0.50874 Eigenvalues --- 0.53041 0.53233 0.54393 0.55289 0.59819 Eigenvalues --- 0.62649 0.67080 1.16939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-3.33253504D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10026 0.71799 0.02533 0.09191 0.06450 Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.245235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992645 7.926892 6.675390 2 9 0 -2.010945 10.811188 2.836177 3 9 0 2.407355 9.475256 -0.004019 4 8 0 1.073001 8.393956 4.466395 5 7 0 1.118384 11.166358 5.086339 6 7 0 2.147559 10.903006 5.923047 7 7 0 2.707775 12.541099 4.468042 8 7 0 -0.510722 7.358341 6.485577 9 7 0 3.788694 4.283664 11.980946 10 6 0 3.071660 11.751918 5.513451 11 6 0 1.472808 12.138199 4.227525 12 6 0 -0.105087 10.395459 5.143752 13 6 0 -0.064964 9.168848 4.191167 14 6 0 -1.364897 8.318066 4.370566 15 6 0 -1.372040 7.102550 3.432353 16 6 0 -1.498450 7.858398 5.798923 17 6 0 -2.208918 7.236061 8.039488 18 6 0 -0.890440 7.007932 7.764784 19 6 0 2.997622 4.746274 11.270140 20 6 0 0.110230 6.430653 8.681415 21 6 0 -0.108054 6.400586 10.064116 22 6 0 0.832956 5.846030 10.916671 23 6 0 2.017749 5.318346 10.390673 24 6 0 2.251700 5.351037 9.011725 25 6 0 1.301315 5.904407 8.167951 26 6 0 0.059999 9.653290 2.749275 27 6 0 1.185367 9.328216 1.994106 28 6 0 1.309380 9.803622 0.698795 29 6 0 0.347709 10.603871 0.104638 30 6 0 -0.780665 10.934475 0.846711 31 6 0 -0.902964 10.458248 2.140714 32 1 0 4.040336 11.808160 5.989456 33 1 0 0.808829 12.516341 3.463583 34 1 0 0.910395 7.951866 5.318842 35 1 0 -2.220225 8.954805 4.134212 36 1 0 -2.757291 7.022396 8.944757 37 1 0 -1.011265 6.828195 10.485274 38 1 0 0.658468 5.828168 11.986264 39 1 0 3.170769 4.942699 8.607263 40 1 0 1.476455 5.926267 7.098853 41 1 0 1.959878 8.709341 2.426605 42 1 0 0.479565 10.958433 -0.910320 43 1 0 -1.564990 11.557368 0.433669 44 1 0 -0.945200 11.045678 4.897794 45 1 0 -0.212618 10.060251 6.175715 46 1 0 -0.491540 6.482555 3.613364 47 1 0 -2.267499 6.499488 3.599084 48 1 0 -1.363902 7.424750 2.388707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901271 0.000000 3 F 8.727654 5.419668 0.000000 4 O 4.650514 4.243977 4.788978 0.000000 5 N 5.469898 3.870668 5.516613 2.841233 0.000000 6 N 5.987067 5.179802 6.102137 3.093839 1.352270 7 N 7.658857 5.284117 5.430375 4.457723 2.190518 8 N 2.553277 5.243180 7.423703 2.767268 4.371825 9 N 9.349256 12.644017 13.133929 8.985430 10.101368 10 C 7.263382 5.821138 6.005578 4.045599 2.083409 11 C 6.608133 3.979113 5.086315 3.773097 1.344490 12 C 4.096063 3.021593 5.801611 2.419239 1.447226 13 C 4.035485 2.884462 4.879122 1.403984 2.488311 14 C 2.848648 2.997896 5.891177 2.440961 3.846009 15 C 3.717955 3.810199 5.632248 2.952151 5.045039 16 C 1.733639 4.214200 7.179393 2.945304 4.277640 17 C 1.718208 6.316263 9.540544 4.987856 5.936267 18 C 2.539791 6.325461 8.793034 4.081119 5.338722 19 C 8.192152 11.532591 12.240031 7.956173 9.109797 20 C 3.986314 7.606265 9.485945 4.748460 6.030576 21 C 4.704672 8.678565 10.823503 6.058291 6.999642 22 C 6.078953 9.901260 11.615140 6.939424 7.898109 23 C 6.761057 10.172123 11.201845 6.741587 7.946324 24 C 6.292586 9.280128 9.915495 5.595419 7.107110 25 C 4.975568 7.967143 8.986400 4.466710 6.100649 26 C 5.264358 2.374255 3.622486 2.358092 2.978493 27 C 6.429145 3.622802 2.346781 2.645313 3.597938 28 C 7.599291 4.075310 1.344366 4.029621 4.598269 29 C 7.842128 3.614904 2.351110 4.943147 5.072246 30 C 6.921844 2.342385 3.607843 4.795042 4.651302 31 C 5.598020 1.354938 4.065017 3.684363 3.641974 32 H 8.062107 6.896022 6.635572 4.773006 3.124954 33 H 6.769782 3.354446 4.881368 4.250821 2.133452 34 H 4.132139 4.782632 5.735369 0.973935 3.229594 35 H 2.847951 2.274830 6.229793 3.357116 4.116287 36 H 2.454288 7.226806 10.619354 6.050457 6.861535 37 H 4.432631 8.681721 11.345447 6.559168 7.245935 38 H 6.777954 10.755480 12.654120 7.956352 8.735947 39 H 7.115140 9.725983 9.761202 5.784340 7.439296 40 H 4.914741 7.361713 7.994542 3.630716 5.624677 41 H 6.572054 4.511423 2.587430 2.246500 3.717423 42 H 8.876344 4.501173 2.595683 5.986466 6.034173 43 H 7.360547 2.554938 4.506250 5.764465 5.385233 44 H 4.132640 2.332608 6.142769 3.360189 2.075690 45 H 3.539696 3.866574 6.737624 2.711296 2.044940 46 H 4.209232 4.652920 5.517727 2.613217 5.167158 47 H 3.467994 4.386183 6.609977 3.937026 5.954478 48 H 4.613091 3.476615 4.914477 3.345840 5.238186 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466268 6.425742 0.000000 9 N 9.121796 11.215942 7.624808 0.000000 10 C 1.319993 1.359449 5.751696 9.905424 0.000000 11 C 2.203584 1.321106 5.646258 11.277082 2.087858 12 C 2.437071 3.601743 3.345015 9.963071 3.473958 13 C 3.301813 4.374565 2.956511 9.969772 4.273066 14 C 4.629197 5.867723 2.474664 10.037619 5.725432 15 C 5.747573 6.877162 3.182684 10.375824 6.759738 16 C 4.751677 6.433605 1.302750 8.885382 6.010566 17 C 6.074924 8.066755 2.305095 7.760354 7.393128 18 C 5.271910 7.377778 1.379617 6.862357 6.578156 19 C 8.198742 10.349486 6.482547 1.159762 9.067744 20 C 5.635712 7.863671 2.463308 5.387724 6.864541 21 C 6.519818 8.772163 3.726308 4.831174 7.710763 22 C 7.227549 9.482812 4.871052 3.508569 8.311804 23 C 7.152969 9.365996 5.079815 2.595338 8.141798 24 C 6.354143 8.517632 4.247548 3.509688 7.340404 25 C 5.544521 7.727428 2.868411 4.832473 6.661371 26 C 3.999065 4.278355 4.421817 11.311931 4.595107 27 C 4.340778 4.331363 5.189454 11.487462 4.670998 28 C 5.404072 4.863796 6.540567 12.802494 5.484743 29 C 6.097771 5.325603 7.210184 13.886399 6.163861 30 C 5.860433 5.278683 6.682696 13.750764 6.106316 31 C 4.879502 4.774113 5.351740 12.528660 5.370901 32 H 2.099124 2.151190 6.384290 9.621814 1.080776 33 H 3.231719 2.148383 6.121979 12.214828 3.147493 34 H 3.256511 5.001550 1.932128 8.131663 4.375995 35 H 5.106168 6.103944 3.316627 10.931509 6.142490 36 H 6.946036 8.964598 3.347759 7.718096 8.253418 37 H 6.884488 9.092614 4.065609 5.634828 8.101380 38 H 8.045743 10.285270 5.828035 3.490535 9.100089 39 H 6.616437 8.665057 4.887766 3.492548 7.479769 40 H 5.157600 7.224495 2.525038 5.646186 6.244709 41 H 4.131887 4.405585 4.940073 10.687217 4.474589 42 H 7.034214 6.032953 8.284964 14.889177 6.972332 43 H 6.659165 5.958223 7.441029 14.659752 6.880449 44 H 3.261388 3.970541 4.038104 10.876839 4.124679 45 H 2.518832 4.195170 2.735909 9.114832 3.753240 46 H 5.642682 6.904495 3.002828 9.652562 6.638743 47 H 6.654660 7.874611 3.486508 10.575583 7.730423 48 H 6.076198 6.861430 4.185293 11.332552 6.939929 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344115 1.553577 0.000000 14 C 4.760929 2.549608 1.563919 0.000000 15 C 5.838083 3.921391 2.560046 1.535504 0.000000 16 C 5.441908 2.967725 2.521318 1.506432 2.487557 17 C 7.219220 4.774222 4.810591 3.917155 4.684430 18 C 6.664592 4.354530 4.256960 3.669098 4.360143 19 C 10.322986 8.892284 8.891032 8.910297 9.277763 20 C 7.366806 5.317998 5.262198 4.931708 5.495563 21 C 8.335773 6.337901 6.492815 6.137825 6.787539 22 C 9.205730 7.409711 7.555116 7.334372 7.902902 23 C 9.208244 7.603532 7.589331 7.528766 7.943065 24 C 8.340312 6.779517 6.571179 6.589643 6.879584 25 C 7.376756 5.594041 5.323354 5.230160 5.568506 26 C 3.218077 2.512287 1.526221 2.538057 3.003932 27 C 3.600942 3.567148 2.532943 3.629299 3.682726 28 C 4.234252 4.701982 3.806366 4.779177 4.685952 29 C 4.540727 5.063707 4.350783 5.133816 5.127424 30 C 4.237569 4.383094 3.849033 4.427694 4.660356 31 C 3.580685 3.107859 2.563037 3.125061 3.626166 32 H 3.131378 4.460434 5.201279 6.634615 7.614155 33 H 1.080494 2.855933 3.535336 4.813857 5.836634 34 H 4.362644 2.651982 1.924583 2.492044 3.080534 35 H 4.876597 2.751084 2.166612 1.092192 2.154732 36 H 8.143553 5.732310 5.869625 4.953862 5.684359 37 H 8.574741 6.486786 6.781588 6.303525 7.067470 38 H 10.033827 8.262151 8.511583 8.263925 8.883491 39 H 8.593043 7.242909 6.916083 7.065053 7.216770 40 H 6.843438 5.128097 4.620059 4.608421 4.789654 41 H 3.903538 3.806568 2.724850 3.871203 3.833404 42 H 5.364310 6.108236 5.433626 6.185574 6.095497 43 H 4.894786 5.066186 4.698287 5.102184 5.373523 44 H 2.736717 1.090445 2.190121 2.809624 4.228235 45 H 3.309678 1.090355 2.180557 2.760710 4.197414 46 H 6.018484 4.219271 2.780646 2.169149 1.091988 47 H 6.795578 4.715995 3.511012 2.171888 1.092396 48 H 5.800411 4.242641 2.824532 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717020 3.034924 2.503581 3.719740 1.400148 22 C 5.972974 4.411730 3.775513 2.453606 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792387 24 C 5.538283 4.939198 3.764731 2.454094 2.420861 25 C 4.155605 3.756533 2.486784 3.720525 1.399737 26 C 3.866621 6.243183 5.749486 10.262240 6.751162 27 C 4.882609 7.241887 6.556936 10.503488 7.366945 28 C 6.138332 8.535606 7.910960 11.839775 8.748548 29 C 6.585652 8.991126 8.552288 12.884173 9.541134 30 C 5.873830 8.213052 7.955472 12.697132 9.080787 31 C 4.527287 6.847157 6.598107 11.453718 7.747829 32 H 6.805519 8.009988 7.106795 8.879365 7.184008 33 H 5.698578 7.610983 7.192386 11.229741 8.046702 34 H 2.457997 4.200525 3.180668 7.074622 3.776407 35 H 2.119984 4.266778 4.328937 9.790767 5.699071 36 H 3.489964 1.079757 2.208546 6.611138 2.939759 37 H 4.822920 2.753651 2.729097 4.584930 2.160949 38 H 6.859834 5.077510 4.648855 2.674877 3.403760 39 H 6.179780 5.875620 4.633398 2.675720 3.403881 40 H 3.777964 4.022727 2.686197 4.594123 2.150692 41 H 4.904760 7.145200 6.286117 9.746329 6.909143 42 H 7.650928 10.058979 9.630203 13.903062 10.613132 43 H 6.517114 8.771365 8.654343 13.588140 9.854689 44 H 3.358107 5.097099 4.952376 9.789542 6.060378 45 H 2.577497 3.928730 3.507312 8.031012 4.422301 46 H 2.771909 4.807050 4.203502 8.591574 5.103915 47 H 2.697659 4.501462 4.416771 9.467859 5.611454 48 H 3.440310 5.716729 5.412958 10.250707 6.539073 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007197 9.044283 9.000861 7.907668 6.705001 27 C 8.681532 9.584465 9.342069 8.136460 7.060614 28 C 10.064740 10.967885 10.702897 9.477251 8.425689 29 C 10.819728 11.822545 11.684534 10.514449 9.381436 30 C 10.294130 11.397375 11.421876 10.345892 9.123419 31 C 8.937382 10.064959 10.149433 9.123941 7.869174 32 H 7.940645 8.373275 8.098102 7.350359 6.863117 33 H 9.044897 10.002107 10.062664 9.176347 8.129655 34 H 5.095226 5.981323 5.821094 4.711772 3.530202 35 H 6.793309 8.061522 8.386153 7.534944 6.162566 36 H 2.942459 4.261708 5.272140 5.280900 4.280841 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242467 9.030489 8.656130 7.397781 6.423738 42 H 11.897794 12.889502 12.723562 11.533877 10.422737 43 H 11.020915 12.176324 12.284273 11.254720 9.999540 44 H 6.997755 8.150157 8.470722 7.718390 6.494107 45 H 5.340762 6.428806 6.725034 6.024326 4.850983 46 H 6.462660 7.449681 7.320098 6.160194 4.928777 47 H 6.816863 7.974140 8.116904 7.144143 5.827958 48 H 7.844614 8.946772 8.938903 7.825423 6.543279 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566446 5.501254 6.282308 7.051020 7.103042 33 H 3.044346 3.530621 3.905567 3.892645 3.446275 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757780 4.039498 4.998069 5.054817 4.098670 36 H 7.296761 8.317025 9.605671 10.030737 9.208136 37 H 8.305086 9.120046 10.488744 11.129248 10.479343 38 H 10.015572 10.600527 11.984777 12.809253 12.338360 39 H 8.135268 8.179757 9.467693 10.597791 10.570780 40 H 5.900498 6.141371 7.484821 8.489588 8.322622 41 H 2.145856 1.081632 2.146142 3.402920 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750509 3.990036 4.925183 4.984089 4.055948 45 H 3.461275 4.469461 5.690254 6.121067 5.430030 46 H 3.332327 3.678559 4.771531 5.477293 5.249529 47 H 4.010721 4.743409 5.667719 5.991362 5.427277 48 H 2.669062 3.205879 3.957432 4.272399 3.877639 31 32 33 34 35 31 C 0.000000 32 H 6.408689 0.000000 33 H 2.985961 4.162234 0.000000 34 H 4.435169 5.011713 4.928158 0.000000 35 H 2.823040 7.125882 4.723288 3.494283 0.000000 36 H 7.844656 8.822986 8.540721 5.240524 5.211908 37 H 9.100589 8.398281 9.218020 5.625606 6.805883 38 H 10.991387 9.119158 10.834683 7.002005 8.928463 39 H 9.425118 7.398893 9.454960 4.997809 8.072670 40 H 7.126264 6.511599 7.555792 2.755343 5.623752 41 H 3.366938 5.159931 4.110169 3.168630 4.522105 42 H 3.386794 7.810764 4.654731 6.930189 6.062235 43 H 2.135497 7.896161 3.966740 6.556836 4.571290 44 H 2.819282 5.160298 2.701189 3.632105 2.565248 45 H 4.112932 4.601902 3.798867 2.537848 3.069239 46 H 4.259590 7.385512 6.174137 2.651971 3.061315 47 H 4.434025 8.583977 6.759044 3.894352 2.513399 48 H 3.078323 7.834888 5.639186 3.746461 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336560 0.000000 38 H 4.726982 2.457852 0.000000 39 H 6.291338 4.956958 4.302715 0.000000 40 H 4.746942 4.297682 4.956361 2.472530 0.000000 41 H 8.220935 8.792528 10.068858 7.338555 5.459772 42 H 11.094691 12.212330 13.880688 11.576529 9.511222 43 H 9.717314 11.122341 13.085487 11.532082 9.240367 44 H 5.987352 7.000819 8.946540 8.243041 6.075973 45 H 4.834410 5.445762 7.240981 6.599172 4.560151 46 H 5.817972 6.900198 8.476803 6.381434 4.041175 47 H 5.393473 7.007552 8.908241 7.555145 5.156952 48 H 6.714553 8.126170 9.937413 8.086673 5.700751 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472664 5.980949 4.535899 0.000000 45 H 4.538779 7.176192 6.086162 1.772237 0.000000 46 H 3.518014 6.437410 6.084118 4.762106 4.409460 47 H 4.912115 6.911097 6.007955 4.909477 4.851865 48 H 3.563583 5.173863 4.576149 4.425150 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5150733603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4726188143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000034 -0.000004 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 6.00D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1440 984. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000235 0.000001550 0.000001014 2 9 0.000000413 0.000001804 0.000001181 3 9 -0.000001306 -0.000000240 -0.000000546 4 8 -0.000000416 -0.000000174 -0.000000232 5 7 0.000001320 -0.000000428 0.000000082 6 7 0.000001554 -0.000000900 0.000000128 7 7 0.000001926 -0.000001391 -0.000000199 8 7 -0.000000181 0.000000414 -0.000000012 9 7 -0.000000302 -0.000003079 -0.000001982 10 6 0.000001787 -0.000001453 -0.000000329 11 6 0.000001742 -0.000000353 -0.000000014 12 6 0.000000836 0.000000192 0.000000426 13 6 -0.000000137 0.000000337 0.000000221 14 6 -0.000000526 0.000001079 0.000000577 15 6 -0.000001459 0.000001281 0.000000329 16 6 -0.000000371 0.000001049 0.000000426 17 6 0.000000083 0.000000987 0.000000588 18 6 -0.000000110 0.000000311 0.000000371 19 6 0.000000087 -0.000002544 -0.000001430 20 6 -0.000000037 -0.000000368 -0.000000345 21 6 0.000000401 -0.000000535 -0.000000205 22 6 0.000000347 -0.000001247 -0.000000609 23 6 -0.000000241 -0.000001761 -0.000001139 24 6 -0.000000498 -0.000001712 -0.000001178 25 6 -0.000000591 -0.000000917 -0.000000757 26 6 -0.000000238 0.000000661 0.000000313 27 6 -0.000000702 0.000000172 -0.000000160 28 6 -0.000000934 0.000000283 -0.000000104 29 6 -0.000000648 0.000000865 0.000000373 30 6 -0.000000255 0.000001409 0.000000725 31 6 -0.000000120 0.000001263 0.000000792 32 1 0.000001968 -0.000002132 -0.000000644 33 1 0.000001557 0.000000002 0.000000500 34 1 -0.000000395 -0.000000289 -0.000000299 35 1 -0.000000179 0.000001665 0.000000948 36 1 0.000000324 0.000001095 0.000000776 37 1 0.000000749 -0.000000124 0.000000168 38 1 0.000000722 -0.000001343 -0.000000594 39 1 -0.000000939 -0.000002126 -0.000001566 40 1 -0.000000894 -0.000000896 -0.000000856 41 1 -0.000000913 -0.000000388 -0.000000496 42 1 -0.000000824 0.000000977 0.000000349 43 1 -0.000000021 0.000001888 0.000001158 44 1 0.000001221 0.000000843 0.000000892 45 1 0.000001122 0.000000204 0.000000457 46 1 -0.000001747 0.000000791 -0.000000070 47 1 -0.000001743 0.000001781 0.000000552 48 1 -0.000001668 0.000001495 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000534 RMS 0.000000136 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= 1.30D-10 DEPred=-5.25D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00068 0.00258 0.00372 Eigenvalues --- 0.00470 0.00678 0.00850 0.01266 0.01366 Eigenvalues --- 0.01616 0.01683 0.01816 0.01898 0.01948 Eigenvalues --- 0.02083 0.02098 0.02123 0.02154 0.02162 Eigenvalues --- 0.02191 0.02200 0.02220 0.02225 0.02235 Eigenvalues --- 0.02256 0.02275 0.02313 0.02411 0.02468 Eigenvalues --- 0.02579 0.02724 0.03161 0.03296 0.04065 Eigenvalues --- 0.04384 0.04475 0.04638 0.05222 0.05352 Eigenvalues --- 0.05507 0.05615 0.06141 0.06565 0.06864 Eigenvalues --- 0.07218 0.07684 0.08291 0.08748 0.11288 Eigenvalues --- 0.11806 0.12710 0.13993 0.14555 0.14855 Eigenvalues --- 0.15008 0.15631 0.15873 0.15902 0.15974 Eigenvalues --- 0.15992 0.16018 0.16033 0.16378 0.17701 Eigenvalues --- 0.18301 0.18779 0.19369 0.20857 0.21415 Eigenvalues --- 0.21724 0.22246 0.22328 0.22527 0.22883 Eigenvalues --- 0.23147 0.23626 0.24143 0.24320 0.24856 Eigenvalues --- 0.24967 0.25039 0.25261 0.25555 0.26281 Eigenvalues --- 0.27824 0.28259 0.29686 0.29762 0.30578 Eigenvalues --- 0.31898 0.33165 0.33955 0.34280 0.34485 Eigenvalues --- 0.34549 0.34741 0.34944 0.35220 0.35310 Eigenvalues --- 0.35491 0.35501 0.35534 0.35566 0.35641 Eigenvalues --- 0.35687 0.35878 0.36353 0.36831 0.36866 Eigenvalues --- 0.36991 0.38905 0.40538 0.40980 0.42252 Eigenvalues --- 0.42923 0.43494 0.44089 0.44564 0.45436 Eigenvalues --- 0.45671 0.46259 0.47312 0.47498 0.47780 Eigenvalues --- 0.48354 0.48600 0.49915 0.50486 0.52593 Eigenvalues --- 0.52680 0.53922 0.55402 0.56650 0.60561 Eigenvalues --- 0.61821 0.69293 1.29795 Eigenvalue 1 is 9.38D-09 Eigenvector: D74 D73 D76 D75 D65 1 -0.26994 -0.26259 -0.25229 -0.24494 -0.20258 D13 D66 D61 D60 D63 1 0.17875 -0.17791 -0.17701 -0.16667 -0.15748 Eigenvalue 2 is 3.36D-05 Eigenvector: D58 D57 D61 D60 D68 1 -0.23986 -0.23762 -0.22969 -0.22744 0.21696 D66 D59 D64 D62 D55 1 0.21526 -0.21111 0.20660 -0.20094 -0.20078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.33027810D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35506 0.33598 0.06166 0.10823 0.13908 Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00001 0.00000 1.85947 A18 1.93092 0.00000 0.00000 -0.00001 -0.00001 1.93091 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00001 0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92940 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 -0.00001 -0.00001 1.90792 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92672 0.00000 0.00000 -0.00001 -0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00001 0.00001 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00001 0.00001 3.14121 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14224 D1 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 D2 3.12786 0.00000 0.00000 0.00000 -0.00001 3.12785 D3 0.00813 0.00000 0.00000 -0.00001 -0.00001 0.00812 D4 -3.11272 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25626 0.00000 0.00000 0.00000 0.00000 1.25626 D6 -0.85779 0.00000 0.00000 0.00000 0.00001 -0.85779 D7 -2.95840 0.00000 0.00000 -0.00001 0.00000 -2.95840 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08613 0.00000 0.00000 0.00001 0.00001 3.08614 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14114 0.00000 0.00000 -0.00001 -0.00001 -3.14114 D12 -3.08074 0.00000 0.00000 -0.00001 -0.00001 -3.08075 D13 0.06778 0.00000 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D32 -1.09654 0.00000 0.00000 0.00000 0.00000 -1.09654 D33 3.07287 0.00000 0.00000 -0.00001 -0.00001 3.07285 D34 -1.08777 0.00000 0.00000 -0.00001 -0.00001 -1.08778 D35 1.02845 0.00000 0.00000 -0.00001 -0.00001 1.02844 D36 -1.11507 0.00000 0.00000 -0.00001 -0.00001 -1.11508 D37 1.00748 0.00000 0.00000 -0.00001 -0.00001 1.00747 D38 3.12370 0.00000 0.00000 -0.00001 -0.00001 3.12369 D39 -1.04022 0.00000 0.00000 0.00000 -0.00001 -1.04023 D40 1.09154 0.00000 0.00000 0.00000 -0.00001 1.09153 D41 -3.12861 0.00000 0.00000 -0.00001 -0.00001 -3.12862 D42 3.12968 0.00000 0.00000 -0.00001 -0.00001 3.12967 D43 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D44 1.04129 0.00000 0.00000 -0.00001 -0.00001 1.04128 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02975 0.00000 0.00001 -0.00003 -0.00003 -0.02978 D49 -3.13888 0.00000 0.00000 -0.00002 -0.00001 -3.13889 D50 2.04271 0.00000 0.00000 -0.00003 -0.00002 2.04269 D51 -1.06642 0.00000 0.00000 -0.00001 -0.00001 -1.06643 D52 -2.13162 0.00000 0.00001 -0.00003 -0.00003 -2.13165 D53 1.04243 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00613 0.00000 0.00000 0.00003 0.00003 1.00616 D55 3.10287 0.00000 0.00000 0.00003 0.00003 3.10290 D56 -1.08934 0.00000 0.00000 0.00002 0.00002 -1.08932 D57 -1.13242 0.00000 0.00000 0.00003 0.00003 -1.13239 D58 0.96432 0.00000 0.00000 0.00003 0.00003 0.96435 D59 3.05529 0.00000 0.00000 0.00003 0.00003 3.05532 D60 3.08406 0.00000 0.00000 0.00003 0.00003 3.08410 D61 -1.10238 0.00000 0.00000 0.00004 0.00003 -1.10235 D62 0.98859 0.00000 0.00000 0.00003 0.00003 0.98862 D63 2.36919 0.00000 0.00000 0.00000 0.00000 2.36919 D64 -0.78759 0.00000 0.00000 -0.00001 -0.00002 -0.78761 D65 -1.76534 0.00000 0.00000 0.00000 0.00000 -1.76534 D66 1.36106 0.00000 0.00000 -0.00001 -0.00001 1.36105 D67 0.30918 0.00000 0.00000 -0.00001 -0.00001 0.30917 D68 -2.84761 0.00000 0.00000 -0.00002 -0.00002 -2.84763 D69 -0.01465 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D71 3.10412 0.00000 0.00000 0.00001 0.00000 3.10413 D72 -0.02657 0.00000 0.00000 0.00000 0.00001 -0.02657 D73 2.83220 0.00000 0.00000 0.00002 0.00003 2.83222 D74 -0.30738 0.00000 0.00000 0.00003 0.00003 -0.30735 D75 -0.32079 0.00000 0.00000 0.00003 0.00002 -0.32076 D76 2.82282 0.00000 -0.00001 0.00003 0.00003 2.82285 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13574 0.00000 0.00000 -0.00001 0.00000 -3.13574 D82 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 -0.00001 -0.00001 3.13835 D90 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00068 D91 0.00649 0.00000 0.00000 -0.00001 -0.00001 0.00648 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D94 0.00261 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13538 0.00000 0.00000 -0.00001 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00001 0.00001 -3.10927 D102 0.02670 0.00000 0.00000 0.00001 0.00001 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 -0.00001 0.00000 3.13756 D105 -0.02271 0.00000 0.00000 -0.00001 0.00000 -0.02271 D106 3.10817 0.00000 0.00000 -0.00001 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00191 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 -0.00001 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.310703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992643 7.926928 6.675421 2 9 0 -2.010960 10.811155 2.836136 3 9 0 2.407416 9.475283 -0.003969 4 8 0 1.072988 8.393959 4.466413 5 7 0 1.118370 11.166369 5.086322 6 7 0 2.147533 10.903039 5.923050 7 7 0 2.707766 12.541104 4.468018 8 7 0 -0.510725 7.358351 6.485589 9 7 0 3.788723 4.283628 11.980893 10 6 0 3.071638 11.751944 5.513450 11 6 0 1.472805 12.138192 4.227491 12 6 0 -0.105104 10.395475 5.143739 13 6 0 -0.064973 9.168851 4.191172 14 6 0 -1.364911 8.318071 4.370580 15 6 0 -1.372063 7.102547 3.432379 16 6 0 -1.498455 7.858418 5.798943 17 6 0 -2.208910 7.236099 8.039516 18 6 0 -0.890437 7.007949 7.764798 19 6 0 2.997633 4.746240 11.270108 20 6 0 0.110230 6.430652 8.681419 21 6 0 -0.108052 6.400560 10.064119 22 6 0 0.832959 5.845987 10.916664 23 6 0 2.017753 5.318316 10.390654 24 6 0 2.251702 5.351033 9.011706 25 6 0 1.301315 5.904416 8.167944 26 6 0 0.060000 9.653283 2.749277 27 6 0 1.185389 9.328228 1.994131 28 6 0 1.309420 9.803629 0.698820 29 6 0 0.347744 10.603857 0.104640 30 6 0 -0.780649 10.934445 0.846689 31 6 0 -0.902962 10.458224 2.140694 32 1 0 4.040307 11.808199 5.989465 33 1 0 0.808836 12.516307 3.463527 34 1 0 0.910384 7.951872 5.318862 35 1 0 -2.220239 8.954806 4.134226 36 1 0 -2.757273 7.022444 8.944793 37 1 0 -1.011263 6.828161 10.485286 38 1 0 0.658472 5.828105 11.986256 39 1 0 3.170773 4.942707 8.607236 40 1 0 1.476453 5.926299 7.098846 41 1 0 1.959904 8.709370 2.426646 42 1 0 0.479614 10.958416 -0.910317 43 1 0 -1.564977 11.557324 0.433630 44 1 0 -0.945211 11.045691 4.897754 45 1 0 -0.212652 10.060288 6.175707 46 1 0 -0.491582 6.482531 3.613405 47 1 0 -2.267540 6.499510 3.599102 48 1 0 -1.363906 7.424742 2.388731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901284 0.000000 3 F 8.727675 5.419668 0.000000 4 O 4.650505 4.243981 4.788975 0.000000 5 N 5.469886 3.870688 5.516564 2.841233 0.000000 6 N 5.987046 5.179821 6.102097 3.093852 1.352270 7 N 7.658846 5.284140 5.430298 4.457725 2.190519 8 N 2.553279 5.243192 7.423699 2.767255 4.371830 9 N 9.349257 12.644031 13.133857 8.985402 10.101387 10 C 7.263362 5.821159 6.005521 4.045609 2.083408 11 C 6.608126 3.979135 5.086240 3.773092 1.344490 12 C 4.096054 3.021607 5.801587 2.419243 1.447227 13 C 4.035482 2.884467 4.879121 1.403984 2.488308 14 C 2.848649 2.997894 5.891203 2.440962 3.846008 15 C 3.717957 3.810179 5.632302 2.952160 5.045041 16 C 1.733640 4.214207 7.179406 2.945294 4.277633 17 C 1.718208 6.316279 9.540548 4.987841 5.936259 18 C 2.539790 6.325477 8.793026 4.081103 5.338726 19 C 8.192151 11.532609 12.239976 7.956153 9.109824 20 C 3.986313 7.606286 9.485927 4.748447 6.030596 21 C 4.704672 8.678603 10.823488 6.058284 6.999679 22 C 6.078954 9.901298 11.615116 6.939417 7.898152 23 C 6.761056 10.172146 11.201803 6.741572 7.946355 24 C 6.292585 9.280134 9.915447 5.595396 7.107125 25 C 4.975566 7.967147 8.986362 4.466686 6.100657 26 C 5.264365 2.374255 3.622487 2.358092 2.978483 27 C 6.429158 3.622802 2.346780 2.645312 3.597903 28 C 7.599311 4.075310 1.344366 4.029619 4.598232 29 C 7.842149 3.614903 2.351111 4.943146 5.072223 30 C 6.921863 2.342384 3.607843 4.795043 4.651295 31 C 5.598034 1.354939 4.065016 3.684365 3.641975 32 H 8.062084 6.896044 6.635517 4.773018 3.124952 33 H 6.769780 3.354462 4.881272 4.250802 2.133450 34 H 4.132130 4.782643 5.735366 0.973936 3.229602 35 H 2.847950 2.274833 6.229827 3.357119 4.116286 36 H 2.454289 7.226825 10.619358 6.050441 6.861525 37 H 4.432632 8.681770 11.345443 6.559165 7.245978 38 H 6.777954 10.755527 12.654099 7.956348 8.735998 39 H 7.115138 9.725977 9.761138 5.784311 7.439298 40 H 4.914736 7.361696 7.994496 3.630679 5.624661 41 H 6.572064 4.511424 2.587427 2.246498 3.717379 42 H 8.876369 4.501172 2.595684 5.986465 6.034148 43 H 7.360568 2.554937 4.506250 5.764466 5.385233 44 H 4.132646 2.332616 6.142734 3.360189 2.075690 45 H 3.539674 3.866581 6.737610 2.711311 2.044944 46 H 4.209220 4.652918 5.517803 2.613247 5.167183 47 H 3.468002 4.386141 6.610035 3.937041 5.954476 48 H 4.613100 3.476585 4.914530 3.345833 5.238174 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466273 6.425745 0.000000 9 N 9.121818 11.215956 7.624798 0.000000 10 C 1.319993 1.359450 5.751699 9.905442 0.000000 11 C 2.203584 1.321106 5.646262 11.277096 2.087856 12 C 2.437072 3.601744 3.345027 9.963094 3.473958 13 C 3.301817 4.374565 2.956510 9.969761 4.273069 14 C 4.629199 5.867725 2.474663 10.037606 5.725435 15 C 5.747585 6.877169 3.182676 10.375794 6.759750 16 C 4.751668 6.433600 1.302750 8.885375 6.010557 17 C 6.074905 8.066745 2.305096 7.760357 7.393108 18 C 5.271909 7.377779 1.379615 6.862356 6.578153 19 C 8.198772 10.349510 6.482540 1.159763 9.067771 20 C 5.635730 7.863687 2.463307 5.387722 6.864555 21 C 6.519849 8.772198 3.726310 4.831178 7.710793 22 C 7.227590 9.482854 4.871053 3.508574 8.311843 23 C 7.153003 9.366024 5.079811 2.595337 8.141828 24 C 6.354165 8.517642 4.247541 3.509681 7.340420 25 C 5.544535 7.727431 2.868403 4.832467 6.661379 26 C 3.999065 4.278346 4.421817 11.311910 4.595105 27 C 4.340756 4.331319 5.189452 11.487417 4.670968 28 C 5.404047 4.863743 6.540567 12.802443 5.484706 29 C 6.097758 5.325570 7.210186 13.886361 6.163840 30 C 5.860433 5.278675 6.682701 13.750746 6.106314 31 C 4.879508 4.774116 5.351745 12.528650 5.370907 32 H 2.099123 2.151190 6.384291 9.621833 1.080776 33 H 3.231718 2.148384 6.121978 12.214838 3.147492 34 H 3.256527 5.001557 1.932115 8.131636 4.376007 35 H 5.106167 6.103949 3.316627 10.931502 6.142492 36 H 6.946011 8.964584 3.347760 7.718102 8.253393 37 H 6.884520 9.092657 4.065614 5.634835 8.101412 38 H 8.045789 10.285323 5.828037 3.490547 9.100136 39 H 6.616451 8.665053 4.887756 3.492536 7.479776 40 H 5.157595 7.224474 2.525022 5.646179 6.244697 41 H 4.131856 4.405529 4.940068 10.687160 4.474547 42 H 7.034198 6.032914 8.284966 14.889134 6.972306 43 H 6.659170 5.958224 7.441036 14.659742 6.880453 44 H 3.261388 3.970539 4.038127 10.876879 4.124676 45 H 2.518837 4.195175 2.735934 9.114878 3.753245 46 H 5.642719 6.904528 3.002810 9.652515 6.638782 47 H 6.654673 7.874614 3.486519 10.575579 7.730434 48 H 6.076197 6.861422 4.185280 11.332508 6.939927 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344109 1.553577 0.000000 14 C 4.760927 2.549607 1.563922 0.000000 15 C 5.838081 3.921391 2.560051 1.535503 0.000000 16 C 5.441903 2.967722 2.521315 1.506431 2.487556 17 C 7.219216 4.774220 4.810587 3.917153 4.684427 18 C 6.664596 4.354541 4.256958 3.669095 4.360133 19 C 10.323009 8.892312 8.891028 8.910289 9.277738 20 C 7.366824 5.318023 5.262200 4.931706 5.495549 21 C 8.335811 6.337940 6.492826 6.137828 6.787524 22 C 9.205774 7.409754 7.555127 7.334374 7.902884 23 C 9.208271 7.603563 7.589331 7.528760 7.943042 24 C 8.340319 6.779535 6.571169 6.589633 6.879562 25 C 7.376757 5.594054 5.323344 5.230149 5.568486 26 C 3.218059 2.512281 1.526222 2.538067 3.003945 27 C 3.600890 3.567131 2.532943 3.629319 3.682767 28 C 4.234194 4.701965 3.806367 4.779200 4.685995 29 C 4.540688 5.063696 4.350784 5.133834 5.127451 30 C 4.237556 4.383091 3.849036 4.427706 4.660365 31 C 3.580682 3.107861 2.563039 3.125067 3.626166 32 H 3.131376 4.460435 5.201283 6.634618 7.614171 33 H 1.080494 2.855929 3.535318 4.813846 5.836616 34 H 4.362647 2.651995 1.924589 2.492048 3.080541 35 H 4.876599 2.751080 2.166617 1.092191 2.154728 36 H 8.143548 5.732307 5.869621 4.953861 5.684358 37 H 8.574789 6.486830 6.781604 6.303533 7.067457 38 H 10.033881 8.262200 8.511597 8.263929 8.883473 39 H 8.593036 7.242918 6.916066 7.065038 7.216745 40 H 6.843413 5.128089 4.620033 4.608401 4.789633 41 H 3.903477 3.806548 2.724849 3.871226 3.833456 42 H 5.364268 6.108224 5.433628 6.185594 6.095527 43 H 4.894783 5.066187 4.698291 5.102192 5.373523 44 H 2.736715 1.090445 2.190115 2.809621 4.228228 45 H 3.309682 1.090355 2.180562 2.760707 4.197418 46 H 6.018507 4.219291 2.780670 2.169153 1.091988 47 H 6.795571 4.715991 3.511015 2.171884 1.092396 48 H 5.800395 4.242629 2.824524 2.173882 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735251 6.613940 5.702597 0.000000 20 C 3.596533 2.537557 1.474721 4.227960 0.000000 21 C 4.717022 3.034921 2.503583 3.719740 1.400147 22 C 5.972975 4.411729 3.775514 2.453605 2.420845 23 C 6.316617 5.202924 4.267031 1.435575 2.792386 24 C 5.538276 4.939199 3.764730 2.454092 2.420861 25 C 4.155598 3.756534 2.486783 3.720523 1.399737 26 C 3.866624 6.243185 5.749484 10.262228 6.751161 27 C 4.882617 7.241889 6.556931 10.503456 7.366935 28 C 6.138344 8.535613 7.910958 11.839738 8.748538 29 C 6.585664 8.991136 8.552290 12.884147 9.541131 30 C 5.873840 8.213066 7.955479 12.697123 9.080793 31 C 4.527294 6.847167 6.598114 11.453716 7.747837 32 H 6.805509 8.009963 7.106788 8.879392 7.184019 33 H 5.698569 7.610984 7.192390 11.229759 8.046717 34 H 2.457989 4.200509 3.180652 7.074603 3.776393 35 H 2.119982 4.266776 4.328935 9.790763 5.699071 36 H 3.489964 1.079758 2.208546 6.611138 2.939755 37 H 4.822924 2.753645 2.729098 4.584931 2.160948 38 H 6.859836 5.077507 4.648856 2.674879 3.403760 39 H 6.179771 5.875622 4.633396 2.675717 3.403881 40 H 3.777950 4.022727 2.686192 4.594121 2.150691 41 H 4.904768 7.145197 6.286107 9.746286 6.909126 42 H 7.650942 10.058992 9.630205 13.903032 10.613128 43 H 6.517124 8.771382 8.654353 13.588139 9.854699 44 H 3.358114 5.097117 4.952404 9.789586 6.060418 45 H 2.577494 3.928724 3.507332 8.031062 4.422342 46 H 2.771900 4.807030 4.203476 8.591532 5.103884 47 H 2.697670 4.501475 4.416780 9.467858 5.611459 48 H 3.440308 5.716729 5.412946 10.250670 6.539053 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007207 9.044290 9.000854 7.907650 6.704984 27 C 8.681529 9.584456 9.342046 8.136429 7.060587 28 C 10.064737 10.967875 10.702870 9.477214 8.425660 29 C 10.819735 11.822547 11.684518 10.514421 9.381413 30 C 10.294149 11.397391 11.421874 10.345875 9.123405 31 C 8.937404 10.064979 10.149437 9.123931 7.869165 32 H 7.940670 8.373311 8.098133 7.350377 6.863126 33 H 9.044936 10.002150 10.062686 9.176346 8.129649 34 H 5.095217 5.981315 5.821079 4.711751 3.530180 35 H 6.793316 8.061529 8.386151 7.534936 6.162557 36 H 2.942449 4.261701 5.272138 5.280902 4.280843 37 H 1.084442 2.133520 3.385783 3.873021 3.401675 38 H 2.147062 1.083879 2.157192 3.407922 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242453 9.030468 8.656097 7.397742 6.423706 42 H 11.897800 12.889502 12.723543 11.533846 10.422712 43 H 11.020942 12.176348 12.284278 11.254709 9.999530 44 H 6.997814 8.150220 8.470769 7.718419 6.494131 45 H 5.340814 6.428865 6.725086 6.024369 4.851018 46 H 6.462625 7.449643 7.320059 6.160158 4.928744 47 H 6.816863 7.974139 8.116904 7.144147 5.827965 48 H 7.844596 8.946749 8.938871 7.825387 6.543247 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824977 2.428797 1.385003 0.000000 30 C 2.442930 2.786011 2.380966 1.390394 0.000000 31 C 1.394847 2.378988 2.720686 2.393948 1.384266 32 H 5.566447 5.501229 6.282275 7.051002 7.103042 33 H 3.044309 3.530548 3.905485 3.892582 3.446243 34 H 3.196986 3.608854 4.993299 5.876878 5.635216 35 H 2.757797 4.039524 4.998101 5.054846 4.098693 36 H 7.296763 8.317026 9.605678 10.030750 9.208152 37 H 8.305104 9.120051 10.488751 11.129267 10.479374 38 H 10.015585 10.600522 11.984772 12.809261 12.338384 39 H 8.135239 8.179713 9.467642 10.597747 10.570749 40 H 5.900466 6.141332 7.484780 8.489549 8.322589 41 H 2.145856 1.081633 2.146140 3.402919 3.867538 42 H 3.907951 3.404622 2.147425 1.083162 2.162385 43 H 3.410006 3.868920 3.377562 2.162368 1.083405 44 H 2.750491 3.990008 4.925153 4.984064 4.055931 45 H 3.461274 4.469453 5.690244 6.121059 5.430028 46 H 3.332361 3.678624 4.771595 5.477338 5.249554 47 H 4.010727 4.743447 5.667759 5.991380 5.427271 48 H 2.669063 3.205912 3.957471 4.272422 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408696 0.000000 33 H 2.985941 4.162234 0.000000 34 H 4.435175 5.011725 4.928149 0.000000 35 H 2.823058 7.125883 4.723286 3.494287 0.000000 36 H 7.844668 8.822953 8.540723 5.240507 5.211908 37 H 9.100621 8.398305 9.218073 5.625601 6.805895 38 H 10.991414 9.119201 10.834739 7.001999 8.928472 39 H 9.425095 7.398904 9.454941 4.997783 8.072656 40 H 7.126236 6.511591 7.555757 2.755308 5.623732 41 H 3.366937 5.159893 4.110092 3.168629 4.522131 42 H 3.386794 7.810741 4.654667 6.930191 6.062266 43 H 2.135497 7.896167 3.966725 6.556842 4.571310 44 H 2.819270 5.160295 2.701185 3.632118 2.565243 45 H 4.112933 4.601906 3.798867 2.537875 3.069225 46 H 4.259607 7.385555 6.174140 2.651991 3.061316 47 H 4.434010 8.583994 6.759018 3.894371 2.513379 48 H 3.078312 7.834890 5.639152 3.746455 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336539 0.000000 38 H 4.726971 2.457852 0.000000 39 H 6.291342 4.956958 4.302716 0.000000 40 H 4.746946 4.297681 4.956361 2.472532 0.000000 41 H 8.220931 8.792522 10.068841 7.338504 5.459730 42 H 11.094706 12.212350 13.880695 11.576481 9.511182 43 H 9.717335 11.122381 13.085520 11.532056 9.240337 44 H 5.987371 7.000888 8.946612 8.243057 6.075972 45 H 4.834400 5.445814 7.241044 6.599207 4.560168 46 H 5.817951 6.900164 8.476764 6.381399 4.041145 47 H 5.393488 7.007551 8.908237 7.555150 5.156963 48 H 6.714556 8.126159 9.937391 8.086632 5.700715 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472635 5.980922 4.535888 0.000000 45 H 4.538771 7.176183 6.086160 1.772238 0.000000 46 H 3.518095 6.437456 6.084133 4.762117 4.409483 47 H 4.912170 6.911119 6.007935 4.909462 4.851866 48 H 3.563624 5.173890 4.576143 4.425130 4.755279 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729812 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5155445162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4730899040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000005 0.000010 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3670 3571. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2601 2509. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000001129 0.000002200 0.000000945 2 9 0.000000628 0.000001499 0.000001233 3 9 -0.000001199 -0.000000300 -0.000000782 4 8 0.000000086 0.000000450 -0.000000887 5 7 0.000000877 0.000000228 0.000000358 6 7 0.000001793 -0.000001221 -0.000000210 7 7 0.000001976 -0.000002118 0.000000038 8 7 -0.000001570 0.000000627 -0.000000162 9 7 -0.000001276 -0.000002607 -0.000002156 10 6 0.000002375 -0.000001164 -0.000000175 11 6 0.000000477 -0.000000730 0.000000067 12 6 0.000001662 0.000000445 -0.000000493 13 6 -0.000001555 -0.000000883 0.000000557 14 6 0.000001525 0.000001765 0.000000830 15 6 -0.000001828 0.000001331 0.000000054 16 6 -0.000000947 0.000000021 0.000000189 17 6 0.000000213 0.000000249 0.000000450 18 6 -0.000000089 0.000000250 0.000001854 19 6 0.000001705 -0.000003570 -0.000001080 20 6 0.000000362 -0.000000109 -0.000000761 21 6 0.000000830 -0.000001148 -0.000000034 22 6 -0.000000225 -0.000000478 -0.000001408 23 6 -0.000000481 -0.000001413 -0.000001099 24 6 -0.000000949 -0.000001494 -0.000001231 25 6 -0.000000640 -0.000000621 -0.000000363 26 6 0.000000579 -0.000000103 0.000000247 27 6 -0.000000526 -0.000000501 -0.000000078 28 6 -0.000001851 0.000000573 0.000000181 29 6 0.000000230 0.000000872 -0.000000015 30 6 -0.000000122 0.000001369 0.000001223 31 6 -0.000001235 0.000001592 0.000000729 32 1 0.000002132 -0.000002073 -0.000000478 33 1 0.000001678 0.000000548 0.000000815 34 1 -0.000001186 0.000000152 -0.000000565 35 1 -0.000000448 0.000002522 0.000000619 36 1 0.000000179 0.000001114 0.000000499 37 1 0.000000662 -0.000000114 0.000000455 38 1 0.000000874 -0.000001332 -0.000000372 39 1 -0.000000770 -0.000002319 -0.000001562 40 1 -0.000000794 -0.000001278 -0.000000848 41 1 -0.000001088 -0.000000335 -0.000000423 42 1 -0.000000903 0.000000959 0.000000444 43 1 -0.000000112 0.000001936 0.000001158 44 1 0.000001062 0.000001076 0.000001249 45 1 0.000001570 0.000000167 0.000000312 46 1 -0.000001548 0.000001165 0.000000076 47 1 -0.000001712 0.000001488 0.000000537 48 1 -0.000001552 0.000001314 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 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 0.000001685 RMS 0.000000397 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 2.46D-11 DEPred=-3.31D-11 R=-7.42D-01 Trust test=-7.42D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00027 0.00197 0.00289 0.00437 Eigenvalues --- 0.00571 0.00815 0.00906 0.00986 0.01467 Eigenvalues --- 0.01634 0.01751 0.01843 0.01870 0.02030 Eigenvalues --- 0.02061 0.02131 0.02147 0.02166 0.02174 Eigenvalues --- 0.02189 0.02202 0.02222 0.02238 0.02256 Eigenvalues --- 0.02267 0.02306 0.02332 0.02426 0.02443 Eigenvalues --- 0.02573 0.02945 0.03292 0.03912 0.04271 Eigenvalues --- 0.04531 0.04835 0.05028 0.05196 0.05470 Eigenvalues --- 0.05691 0.05811 0.06128 0.06387 0.06582 Eigenvalues --- 0.06812 0.07890 0.08444 0.08892 0.11048 Eigenvalues --- 0.12523 0.13139 0.14031 0.14133 0.14797 Eigenvalues --- 0.15152 0.15753 0.15798 0.15946 0.15965 Eigenvalues --- 0.15990 0.16006 0.16029 0.16530 0.17721 Eigenvalues --- 0.18094 0.18605 0.19004 0.21025 0.21252 Eigenvalues --- 0.21784 0.22067 0.22275 0.22607 0.22891 Eigenvalues --- 0.23191 0.23658 0.24306 0.24691 0.24892 Eigenvalues --- 0.24990 0.25102 0.25723 0.26580 0.27078 Eigenvalues --- 0.28007 0.28292 0.29287 0.29982 0.30825 Eigenvalues --- 0.32445 0.33240 0.33777 0.34279 0.34429 Eigenvalues --- 0.34531 0.34643 0.34859 0.35023 0.35106 Eigenvalues --- 0.35495 0.35503 0.35568 0.35591 0.35625 Eigenvalues --- 0.35719 0.35831 0.36047 0.36551 0.37151 Eigenvalues --- 0.37322 0.38215 0.39385 0.40660 0.41679 Eigenvalues --- 0.42458 0.43308 0.43637 0.45055 0.45390 Eigenvalues --- 0.45761 0.46207 0.46955 0.47263 0.47417 Eigenvalues --- 0.47953 0.48516 0.48762 0.49486 0.50952 Eigenvalues --- 0.52532 0.53068 0.54290 0.55225 0.59644 Eigenvalues --- 0.61892 0.67132 1.22680 Eigenvalue 1 is 2.52D-08 Eigenvector: D65 D66 D67 D63 D68 1 -0.27896 -0.27521 -0.24131 -0.24053 -0.23756 D64 D74 D73 D6 D13 1 -0.23678 -0.20692 -0.20173 0.19421 0.19202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-8.88044987D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00717 0.33271 0.35906 0.13347 0.16758 Iteration 1 RMS(Cart)= 0.00004765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 -0.00001 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00001 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 -0.00001 -0.00001 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00001 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 -0.00001 0.00000 2.14432 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95455 0.00000 0.00000 0.00000 0.00000 1.95455 A16 1.90153 0.00000 0.00000 -0.00001 0.00000 1.90153 A17 1.85947 0.00000 -0.00001 -0.00001 -0.00001 1.85946 A18 1.93091 0.00000 0.00001 0.00001 0.00002 1.93093 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 -0.00001 -0.00001 -0.00001 1.91398 A22 1.92940 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90792 0.00000 0.00001 0.00000 0.00001 1.90793 A26 1.92742 0.00000 -0.00001 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 -0.00001 -0.00001 1.94380 A28 1.92671 0.00000 0.00001 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00001 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 -0.00001 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 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0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.887094D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992624 7.926942 6.675413 2 9 0 -2.010945 10.811180 2.836153 3 9 0 2.407381 9.475252 -0.004002 4 8 0 1.073010 8.394006 4.466431 5 7 0 1.118339 11.166404 5.086333 6 7 0 2.147504 10.903073 5.923064 7 7 0 2.707743 12.541124 4.468022 8 7 0 -0.510713 7.358347 6.485588 9 7 0 3.788679 4.283539 11.980900 10 6 0 3.071612 11.751972 5.513460 11 6 0 1.472778 12.138221 4.227497 12 6 0 -0.105121 10.395488 5.143742 13 6 0 -0.064965 9.168870 4.191170 14 6 0 -1.364887 8.318067 4.370572 15 6 0 -1.371994 7.102542 3.432372 16 6 0 -1.498438 7.858416 5.798935 17 6 0 -2.208901 7.236110 8.039512 18 6 0 -0.890430 7.007948 7.764799 19 6 0 2.997607 4.746185 11.270116 20 6 0 0.110234 6.430651 8.681424 21 6 0 -0.108023 6.400618 10.064130 22 6 0 0.832982 5.846036 10.916675 23 6 0 2.017742 5.318292 10.390659 24 6 0 2.251668 5.350952 9.011705 25 6 0 1.301287 5.904350 8.167944 26 6 0 0.060005 9.653296 2.749275 27 6 0 1.185382 9.328224 1.994117 28 6 0 1.309396 9.803611 0.698798 29 6 0 0.347718 10.603839 0.104624 30 6 0 -0.780660 10.934447 0.846687 31 6 0 -0.902958 10.458243 2.140699 32 1 0 4.040281 11.808226 5.989476 33 1 0 0.808803 12.516344 3.463541 34 1 0 0.910395 7.951906 5.318870 35 1 0 -2.220224 8.954788 4.134205 36 1 0 -2.757273 7.022463 8.944784 37 1 0 -1.011209 6.828268 10.485303 38 1 0 0.658517 5.828198 11.986272 39 1 0 3.170711 4.942567 8.607230 40 1 0 1.476408 5.926185 7.098843 41 1 0 1.959896 8.709362 2.426627 42 1 0 0.479571 10.958382 -0.910341 43 1 0 -1.564989 11.557324 0.433628 44 1 0 -0.945238 11.045699 4.897774 45 1 0 -0.212648 10.060290 6.175708 46 1 0 -0.491483 6.482571 3.613402 47 1 0 -2.267440 6.499461 3.599101 48 1 0 -1.363852 7.424727 2.388721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901269 0.000000 3 F 8.727652 5.419667 0.000000 4 O 4.650498 4.243974 4.788989 0.000000 5 N 5.469854 3.870647 5.516624 2.841218 0.000000 6 N 5.987011 5.179784 6.102157 3.093822 1.352273 7 N 7.658814 5.284100 5.430359 4.457683 2.190518 8 N 2.553275 5.243198 7.423701 2.767267 4.371844 9 N 9.349260 12.644055 13.133916 8.985435 10.101465 10 C 7.263329 5.821120 6.005584 4.045567 2.083411 11 C 6.608099 3.979095 5.086302 3.773069 1.344490 12 C 4.096024 3.021577 5.801618 2.419230 1.447226 13 C 4.035472 2.884457 4.879123 1.403984 2.488306 14 C 2.848649 2.997906 5.891178 2.440962 3.846004 15 C 3.717982 3.810214 5.632237 2.952153 5.045029 16 C 1.733638 4.214209 7.179392 2.945296 4.277629 17 C 1.718208 6.316269 9.540542 4.987842 5.936245 18 C 2.539790 6.325478 8.793033 4.081114 5.338735 19 C 8.192154 11.532627 12.240024 7.956180 9.109886 20 C 3.986314 7.606288 9.485943 4.748459 6.030614 21 C 4.704678 8.678584 10.823489 6.058273 6.999653 22 C 6.078958 9.901283 11.615125 6.939410 7.898141 23 C 6.761056 10.172153 11.201835 6.741588 7.946396 24 C 6.292582 9.280162 9.915497 5.595438 7.107212 25 C 4.975561 7.967174 8.986406 4.466733 6.100739 26 C 5.264352 2.374253 3.622486 2.358096 2.978491 27 C 6.429141 3.622801 2.346781 2.645322 3.597944 28 C 7.599288 4.075309 1.344366 4.029630 4.598279 29 C 7.842125 3.614905 2.351110 4.943154 5.072254 30 C 6.921843 2.342386 3.607843 4.795047 4.651301 31 C 5.598019 1.354938 4.065016 3.684366 3.641963 32 H 8.062049 6.896005 6.635580 4.772972 3.124956 33 H 6.769755 3.354426 4.881347 4.250796 2.133449 34 H 4.132117 4.782631 5.735375 0.973935 3.229599 35 H 2.847948 2.274846 6.229797 3.357119 4.116285 36 H 2.454286 7.226808 10.619350 6.050442 6.861506 37 H 4.432646 8.681736 11.345431 6.559140 7.245914 38 H 6.777964 10.755502 12.654099 7.956330 8.735962 39 H 7.115133 9.726022 9.761210 5.784375 7.439428 40 H 4.914730 7.361748 7.994560 3.630766 5.624793 41 H 6.572048 4.511422 2.587429 2.246512 3.717433 42 H 8.876341 4.501173 2.595684 5.986474 6.034186 43 H 7.360550 2.554943 4.506248 5.764471 5.385233 44 H 4.132607 2.332597 6.142782 3.360187 2.075686 45 H 3.539653 3.866566 6.737629 2.711281 2.044934 46 H 4.209255 4.652928 5.517714 2.613213 5.167141 47 H 3.468038 4.386206 6.609965 3.937026 5.954470 48 H 4.613117 3.476634 4.914466 3.345845 5.238180 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466277 6.425745 0.000000 9 N 9.121900 11.216036 7.624807 0.000000 10 C 1.319993 1.359449 5.751697 9.905527 0.000000 11 C 2.203587 1.321106 5.646273 11.277175 2.087860 12 C 2.437069 3.601743 3.345038 9.963149 3.473956 13 C 3.301808 4.374546 2.956524 9.969801 4.273053 14 C 4.629187 5.867709 2.474665 10.037617 5.725418 15 C 5.747560 6.877136 3.182667 10.375773 6.759716 16 C 4.751656 6.433587 1.302751 8.885384 6.010543 17 C 6.074885 8.066728 2.305095 7.760360 7.393089 18 C 5.271909 7.377779 1.379618 6.862360 6.578151 19 C 8.198836 10.349569 6.482547 1.159763 9.067834 20 C 5.635741 7.863694 2.463309 5.387726 6.864562 21 C 6.519810 8.772159 3.726307 4.831182 7.710750 22 C 7.227568 9.482829 4.871050 3.508578 8.311815 23 C 7.153042 9.366057 5.079812 2.595342 8.141864 24 C 6.354258 8.517724 4.247547 3.509685 7.340509 25 C 5.544619 7.727504 2.868411 4.832471 6.661458 26 C 3.999067 4.278336 4.421826 11.311950 4.595099 27 C 4.340790 4.331341 5.189457 11.487465 4.670995 28 C 5.404091 4.863785 6.540569 12.802494 5.484749 29 C 6.097788 5.325602 7.210189 13.886409 6.163872 30 C 5.860438 5.278677 6.682706 13.750787 6.106317 31 C 4.879496 4.774095 5.351754 12.528686 5.370889 32 H 2.099123 2.151190 6.384285 9.621922 1.080776 33 H 3.231721 2.148387 6.121995 12.214915 3.147497 34 H 3.256513 5.001532 1.932121 8.131671 4.375983 35 H 5.106161 6.103941 3.316633 10.931520 6.142484 36 H 6.945989 8.964564 3.347759 7.718108 8.253371 37 H 6.884440 9.092578 4.065612 5.634836 8.101327 38 H 8.045740 10.285270 5.828034 3.490547 9.100078 39 H 6.616595 8.665186 4.887765 3.492542 7.479921 40 H 5.157735 7.224598 2.525039 5.646182 6.244830 41 H 4.131904 4.405561 4.940072 10.687211 4.474586 42 H 7.034237 6.032961 8.284967 14.889185 6.972351 43 H 6.659171 5.958224 7.441043 14.659782 6.880454 44 H 3.261382 3.970547 4.038134 10.876923 4.124678 45 H 2.518815 4.195165 2.735939 9.114917 3.753228 46 H 5.642661 6.904454 3.002799 9.652489 6.638708 47 H 6.654647 7.874589 3.486485 10.575512 7.730402 48 H 6.076191 6.861406 4.185280 11.332500 6.939912 11 12 13 14 15 11 C 0.000000 12 C 2.523170 0.000000 13 C 3.344102 1.553575 0.000000 14 C 4.760922 2.549603 1.563920 0.000000 15 C 5.838066 3.921384 2.560041 1.535504 0.000000 16 C 5.441899 2.967717 2.521317 1.506432 2.487560 17 C 7.219204 4.774206 4.810588 3.917156 4.684442 18 C 6.664605 4.354547 4.256970 3.669101 4.360135 19 C 10.323070 8.892357 8.891061 8.910298 9.277719 20 C 7.366841 5.318036 5.262216 4.931710 5.495542 21 C 8.335785 6.337919 6.492821 6.137827 6.787528 22 C 9.205760 7.409744 7.555127 7.334373 7.902880 23 C 9.208310 7.603592 7.589353 7.528763 7.943023 24 C 8.340403 6.779598 6.571213 6.589640 6.879532 25 C 7.376834 5.594114 5.323389 5.230158 5.568460 26 C 3.218062 2.512287 1.526221 2.538061 3.003929 27 C 3.600925 3.567154 2.532944 3.629301 3.682718 28 C 4.234242 4.701989 3.806367 4.779179 4.685942 29 C 4.540724 5.063712 4.350782 5.133817 5.127416 30 C 4.237561 4.383093 3.849032 4.427700 4.660358 31 C 3.580666 3.107852 2.563035 3.125070 3.626175 32 H 3.131380 4.460432 5.201265 6.634598 7.614130 33 H 1.080495 2.855934 3.535322 4.813851 5.836617 34 H 4.362637 2.651988 1.924587 2.492038 3.080519 35 H 4.876598 2.751080 2.166614 1.092193 2.154735 36 H 8.143531 5.732289 5.869619 4.953862 5.684373 37 H 8.574725 6.486781 6.781585 6.303532 7.067477 38 H 10.033843 8.262174 8.511588 8.263928 8.883476 39 H 8.593164 7.243009 6.916128 7.065049 7.216704 40 H 6.843539 5.128189 4.620108 4.608418 4.789595 41 H 3.903522 3.806577 2.724853 3.871203 3.833391 42 H 5.364314 6.108243 5.433626 6.185574 6.095486 43 H 4.894784 5.066186 4.698288 5.102191 5.373527 44 H 2.736727 1.090445 2.190127 2.809630 4.228240 45 H 3.309681 1.090356 2.180557 2.760708 4.197410 46 H 6.018456 4.219258 2.780636 2.169145 1.091988 47 H 6.795566 4.715990 3.511009 2.171888 1.092396 48 H 5.800395 4.242636 2.824529 2.173889 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226565 1.365976 0.000000 19 C 7.735259 6.613944 5.702601 0.000000 20 C 3.596537 2.537558 1.474721 4.227964 0.000000 21 C 4.717024 3.034932 2.503584 3.719743 1.400148 22 C 5.972977 4.411737 3.775514 2.453609 2.420844 23 C 6.316619 5.202925 4.267030 1.435579 2.792385 24 C 5.538282 4.939196 3.764730 2.454096 2.420863 25 C 4.155604 3.756528 2.486781 3.720526 1.399737 26 C 3.866622 6.243183 5.749494 10.262260 6.751175 27 C 4.882609 7.241885 6.556939 10.503495 7.366950 28 C 6.138331 8.535605 7.910963 11.839779 8.748552 29 C 6.585653 8.991126 8.552294 12.884185 9.541142 30 C 5.873834 8.213056 7.955483 12.697155 9.080802 31 C 4.527294 6.847162 6.598120 11.453745 7.747847 32 H 6.805492 8.009942 7.106782 8.879457 7.184022 33 H 5.698572 7.610974 7.192402 11.229820 8.046736 34 H 2.457983 4.200507 3.180660 7.074633 3.776406 35 H 2.119985 4.266780 4.328944 9.790778 5.699079 36 H 3.489964 1.079757 2.208546 6.611146 2.939761 37 H 4.822928 2.753669 2.729104 4.584933 2.160952 38 H 6.859838 5.077521 4.648858 2.674879 3.403761 39 H 6.179778 5.875617 4.633396 2.675723 3.403883 40 H 3.777961 4.022719 2.686193 4.594123 2.150693 41 H 4.904757 7.145195 6.286115 9.746328 6.909143 42 H 7.650928 10.058979 9.630207 13.903073 10.613139 43 H 6.517121 8.771373 8.654358 13.588170 9.854709 44 H 3.358109 5.097091 4.952400 9.789619 6.060421 45 H 2.577491 3.928712 3.507333 8.031092 4.422346 46 H 2.771906 4.807057 4.203484 8.591510 5.103881 47 H 2.697664 4.501480 4.416759 9.467796 5.611423 48 H 3.440314 5.716741 5.412952 10.250663 6.539054 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399594 0.000000 24 C 2.788824 2.426250 1.399036 0.000000 25 C 2.414116 2.788948 2.407744 1.386148 0.000000 26 C 8.007200 9.044288 9.000875 7.907692 6.705025 27 C 8.681526 9.584459 9.342072 8.136474 7.060630 28 C 10.064734 10.967879 10.702897 9.477261 8.425702 29 C 10.819729 11.822547 11.684541 10.514463 9.381451 30 C 10.294139 11.397386 11.421893 10.345914 9.123442 31 C 8.937393 10.064973 10.149454 9.123969 7.869201 32 H 7.940621 8.373277 8.098167 7.350469 6.863204 33 H 9.044913 10.002140 10.062726 9.176428 8.129725 34 H 5.095209 5.981312 5.821098 4.711794 3.530227 35 H 6.793320 8.061533 8.386160 7.534950 6.162571 36 H 2.942473 4.261720 5.272145 5.280901 4.280837 37 H 1.084443 2.133518 3.385783 3.873024 3.401678 38 H 2.147063 1.083880 2.157192 3.407924 3.872800 39 H 3.872798 3.408045 2.156647 1.083983 2.147730 40 H 3.395355 3.872501 3.390963 2.142654 1.083569 41 H 8.242453 9.030475 8.656125 7.397790 6.423751 42 H 11.897794 12.889503 12.723568 11.533889 10.422751 43 H 11.020932 12.176344 12.284297 11.254747 9.999565 44 H 6.997781 8.150198 8.470786 7.718470 6.494179 45 H 5.340783 6.428844 6.725101 6.024416 4.851066 46 H 6.462634 7.449642 7.320038 6.160123 4.928713 47 H 6.816850 7.974112 8.116847 7.144067 5.827890 48 H 7.844604 8.946750 8.938862 7.825372 6.543236 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566438 5.501251 6.282315 7.051032 7.103044 33 H 3.044326 3.530599 3.905549 3.892634 3.446261 34 H 3.196985 3.608858 4.993303 5.876880 5.635214 35 H 2.757787 4.039503 4.998073 5.054821 4.098678 36 H 7.296758 8.317021 9.605668 10.030736 9.208137 37 H 8.305083 9.120034 10.488734 11.129246 10.479349 38 H 10.015574 10.600516 11.984766 12.809251 12.338369 39 H 8.135300 8.179779 9.467710 10.597811 10.570808 40 H 5.900533 6.141400 7.484844 8.489610 8.322649 41 H 2.145856 1.081632 2.146142 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162384 43 H 3.410007 3.868921 3.377560 2.162366 1.083405 44 H 2.750518 3.990048 4.925196 4.984101 4.055954 45 H 3.461276 4.469465 5.690259 6.121072 5.430033 46 H 3.332320 3.678547 4.771519 5.477284 5.249527 47 H 4.010720 4.743401 5.667709 5.991356 5.427283 48 H 2.669061 3.205870 3.957421 4.272391 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408678 0.000000 33 H 2.985936 4.162239 0.000000 34 H 4.435172 5.011697 4.928150 0.000000 35 H 2.823054 7.125873 4.723291 3.494279 0.000000 36 H 7.844657 8.822931 8.540706 5.240506 5.211907 37 H 9.100596 8.398213 9.218014 5.625580 6.805898 38 H 10.991398 9.119135 10.834705 7.001987 8.928476 39 H 9.425152 7.399058 9.455065 4.997845 8.072674 40 H 7.126298 6.511723 7.555879 2.755398 5.623754 41 H 3.366938 5.159928 4.110148 3.168637 4.522108 42 H 3.386794 7.810786 4.654727 6.930194 6.062238 43 H 2.135499 7.896167 3.966734 6.556841 4.571301 44 H 2.819283 5.160296 2.701200 3.632114 2.565256 45 H 4.112930 4.601888 3.798871 2.537849 3.069240 46 H 4.259594 7.385473 6.174109 2.651948 3.061314 47 H 4.434039 8.583952 6.759033 3.894334 2.513403 48 H 3.078336 7.834868 5.639169 3.746451 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.727001 2.457851 0.000000 39 H 6.291336 4.956963 4.302719 0.000000 40 H 4.746934 4.297686 4.956361 2.472529 0.000000 41 H 8.220929 8.792510 10.068838 7.338574 5.459801 42 H 11.094688 12.212328 13.880686 11.576546 9.511242 43 H 9.717319 11.122356 13.085505 11.532113 9.240395 44 H 5.987336 7.000825 8.946572 8.243138 6.076059 45 H 4.834386 5.445757 7.241007 6.599280 4.560253 46 H 5.817982 6.900191 8.476771 6.381347 4.041096 47 H 5.393495 7.007568 8.908224 7.555049 5.156863 48 H 6.714567 8.126177 9.937398 8.086609 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518970 0.000000 44 H 4.472677 5.980962 4.535907 0.000000 45 H 4.538784 7.176199 6.086167 1.772240 0.000000 46 H 3.517995 6.437398 6.084119 4.762105 4.409448 47 H 4.912100 6.911086 6.007964 4.909486 4.851863 48 H 3.563569 5.173851 4.576155 4.425158 4.755285 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320476 0.0729807 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5146276171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4721730499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000034 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3653 3561. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000461 0.000002184 0.000000907 2 9 0.000000071 0.000002041 0.000001120 3 9 -0.000001344 -0.000000569 -0.000000752 4 8 0.000000107 -0.000000519 -0.000002755 5 7 0.000004388 -0.000000764 0.000001733 6 7 -0.000000087 -0.000001138 -0.000001408 7 7 0.000002134 0.000000120 -0.000000727 8 7 -0.000001380 -0.000000206 -0.000000327 9 7 -0.000001777 -0.000001928 -0.000002747 10 6 0.000001441 -0.000001385 -0.000000973 11 6 0.000000411 -0.000001414 0.000001099 12 6 0.000001644 0.000002604 0.000001332 13 6 -0.000001038 0.000000606 0.000002644 14 6 0.000000083 0.000001754 -0.000000716 15 6 -0.000002107 0.000000673 0.000001050 16 6 0.000000594 -0.000000376 0.000001577 17 6 -0.000000360 0.000000589 0.000000093 18 6 0.000000939 0.000002103 -0.000000653 19 6 0.000000330 -0.000002858 -0.000002397 20 6 -0.000000129 -0.000000403 -0.000000581 21 6 0.000000079 -0.000000670 -0.000000188 22 6 0.000001428 -0.000001614 -0.000000863 23 6 0.000000858 -0.000002441 0.000000672 24 6 -0.000001105 -0.000001727 -0.000000233 25 6 0.000000110 -0.000001072 -0.000001228 26 6 0.000000670 0.000000925 0.000000146 27 6 -0.000001470 -0.000000270 0.000000140 28 6 -0.000000603 0.000000534 0.000000107 29 6 -0.000000535 0.000001236 0.000000380 30 6 -0.000000420 0.000001267 0.000000989 31 6 -0.000000701 0.000000142 0.000000145 32 1 0.000002092 -0.000002060 -0.000000616 33 1 0.000002827 0.000000068 0.000000718 34 1 -0.000000716 -0.000000385 0.000000250 35 1 0.000000233 0.000001548 0.000000910 36 1 0.000000196 0.000000846 0.000001430 37 1 0.000000815 -0.000000058 -0.000000332 38 1 0.000000706 -0.000001363 -0.000000996 39 1 -0.000001266 -0.000001815 -0.000001277 40 1 -0.000001284 -0.000000788 -0.000000758 41 1 -0.000000739 -0.000000456 -0.000000323 42 1 -0.000000573 0.000001005 0.000000450 43 1 -0.000000160 0.000002021 0.000001495 44 1 0.000000664 -0.000000025 0.000000774 45 1 0.000000393 0.000000018 -0.000000189 46 1 -0.000001479 0.000000422 -0.000000259 47 1 -0.000001801 0.000001742 0.000000516 48 1 -0.000001676 0.000001853 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004388 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002123 RMS 0.000000465 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= 9.37D-11 DEPred=-1.89D-10 R=-4.96D-01 Trust test=-4.96D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00070 0.00269 0.00361 0.00526 Eigenvalues --- 0.00628 0.00723 0.00938 0.01183 0.01427 Eigenvalues --- 0.01561 0.01697 0.01846 0.01914 0.02043 Eigenvalues --- 0.02105 0.02147 0.02157 0.02167 0.02188 Eigenvalues --- 0.02193 0.02204 0.02222 0.02236 0.02254 Eigenvalues --- 0.02270 0.02293 0.02335 0.02426 0.02450 Eigenvalues --- 0.02616 0.02728 0.03335 0.03573 0.04403 Eigenvalues --- 0.04650 0.04919 0.04983 0.05327 0.05539 Eigenvalues --- 0.05665 0.05834 0.06093 0.06645 0.06837 Eigenvalues --- 0.07352 0.08032 0.08534 0.08853 0.10894 Eigenvalues --- 0.12243 0.13139 0.13994 0.14564 0.14954 Eigenvalues --- 0.15011 0.15775 0.15872 0.15963 0.15988 Eigenvalues --- 0.15994 0.16019 0.16050 0.16424 0.17609 Eigenvalues --- 0.17935 0.18382 0.19461 0.21070 0.21641 Eigenvalues --- 0.21685 0.21946 0.22200 0.22688 0.22940 Eigenvalues --- 0.23413 0.23701 0.24341 0.24473 0.24709 Eigenvalues --- 0.24925 0.25042 0.25668 0.25978 0.27143 Eigenvalues --- 0.28597 0.28933 0.30037 0.30244 0.31274 Eigenvalues --- 0.32439 0.33072 0.33736 0.34143 0.34418 Eigenvalues --- 0.34522 0.34637 0.34892 0.35076 0.35429 Eigenvalues --- 0.35490 0.35504 0.35579 0.35611 0.35636 Eigenvalues --- 0.35726 0.35966 0.36020 0.36534 0.37204 Eigenvalues --- 0.37581 0.38304 0.39609 0.40163 0.41889 Eigenvalues --- 0.42663 0.43498 0.43951 0.45357 0.45662 Eigenvalues --- 0.46191 0.46616 0.46928 0.47233 0.47400 Eigenvalues --- 0.48105 0.48743 0.48768 0.49853 0.51017 Eigenvalues --- 0.52183 0.53199 0.54408 0.55146 0.59991 Eigenvalues --- 0.62367 0.66351 1.24896 Eigenvalue 1 is 2.57D-07 Eigenvector: D30 D31 D36 D32 D37 1 0.26005 0.24998 0.24669 0.23896 0.23662 D38 D33 D34 A84 D35 1 0.22561 0.22262 0.21255 0.21203 0.20154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.25372493D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04452 0.04364 0.20596 0.25886 0.44702 Iteration 1 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 -0.00001 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 -0.00001 0.00000 -0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.186035D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992641 7.926902 6.675395 2 9 0 -2.010950 10.811182 2.836165 3 9 0 2.407358 9.475251 -0.004017 4 8 0 1.073003 8.393970 4.466400 5 7 0 1.118377 11.166368 5.086342 6 7 0 2.147546 10.903019 5.923059 7 7 0 2.707776 12.541103 4.468049 8 7 0 -0.510719 7.358349 6.485580 9 7 0 3.788686 4.283634 11.980938 10 6 0 3.071652 11.751927 5.513466 11 6 0 1.472810 12.138203 4.227525 12 6 0 -0.105094 10.395470 5.143748 13 6 0 -0.064964 9.168856 4.191167 14 6 0 -1.364895 8.318070 4.370568 15 6 0 -1.372033 7.102551 3.432359 16 6 0 -1.498447 7.858405 5.798927 17 6 0 -2.208913 7.236071 8.039493 18 6 0 -0.890435 7.007940 7.764788 19 6 0 2.997618 4.746250 11.270132 20 6 0 0.110234 6.430657 8.681416 21 6 0 -0.108047 6.400590 10.064117 22 6 0 0.832961 5.846025 10.916670 23 6 0 2.017749 5.318332 10.390669 24 6 0 2.251697 5.351025 9.011720 25 6 0 1.301314 5.904404 8.167949 26 6 0 0.059999 9.653293 2.749274 27 6 0 1.185369 9.328220 1.994108 28 6 0 1.309381 9.803616 0.698793 29 6 0 0.347707 10.603856 0.104630 30 6 0 -0.780670 10.934460 0.846699 31 6 0 -0.902967 10.458243 2.140705 32 1 0 4.040323 11.808170 5.989478 33 1 0 0.808837 12.516343 3.463576 34 1 0 0.910395 7.951877 5.318845 35 1 0 -2.220224 8.954805 4.134212 36 1 0 -2.757285 7.022405 8.944762 37 1 0 -1.011255 6.828204 10.485278 38 1 0 0.658474 5.828162 11.986263 39 1 0 3.170762 4.942680 8.607257 40 1 0 1.476453 5.926263 7.098851 41 1 0 1.959883 8.709352 2.426612 42 1 0 0.479561 10.958410 -0.910331 43 1 0 -1.564998 11.557347 0.433652 44 1 0 -0.945205 11.045688 4.897783 45 1 0 -0.212632 10.060264 6.175711 46 1 0 -0.491530 6.482561 3.613373 47 1 0 -2.267489 6.499486 3.599092 48 1 0 -1.363897 7.424748 2.388711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901273 0.000000 3 F 8.727653 5.419668 0.000000 4 O 4.650513 4.243978 4.788977 0.000000 5 N 5.469891 3.870677 5.516620 2.841228 0.000000 6 N 5.987053 5.179810 6.102151 3.093837 1.352271 7 N 7.658850 5.284132 5.430384 4.457712 2.190519 8 N 2.553277 5.243184 7.423700 2.767268 4.371822 9 N 9.349256 12.644032 13.133930 8.985438 10.101388 10 C 7.263370 5.821149 6.005593 4.045593 2.083409 11 C 6.608130 3.979127 5.086319 3.773088 1.344490 12 C 4.096059 3.021596 5.801613 2.419238 1.447225 13 C 4.035484 2.884463 4.879122 1.403984 2.488310 14 C 2.848649 2.997897 5.891176 2.440961 3.846007 15 C 3.717958 3.810198 5.632245 2.952152 5.045038 16 C 1.733639 4.214203 7.179392 2.945303 4.277635 17 C 1.718208 6.316267 9.540542 4.987855 5.936261 18 C 2.539791 6.325466 8.793031 4.081118 5.338719 19 C 8.192152 11.532604 12.240029 7.956179 9.109815 20 C 3.986314 7.606272 9.485941 4.748461 6.030578 21 C 4.704673 8.678574 10.823499 6.058290 6.999643 22 C 6.078954 9.901271 11.615138 6.939426 7.898116 23 C 6.761057 10.172135 11.201842 6.741592 7.946337 24 C 6.292586 9.280138 9.915493 5.595424 7.107125 25 C 4.975567 7.967151 8.986397 4.466714 6.100659 26 C 5.264358 2.374255 3.622486 2.358091 2.978498 27 C 6.429145 3.622802 2.346781 2.645312 3.597942 28 C 7.599291 4.075310 1.344366 4.029620 4.598278 29 C 7.842128 3.614904 2.351110 4.943146 5.072259 30 C 6.921844 2.342384 3.607843 4.795042 4.651315 31 C 5.598021 1.354939 4.065017 3.684363 3.641984 32 H 8.062091 6.896034 6.635591 4.773000 3.124953 33 H 6.769785 3.354463 4.881364 4.250812 2.133452 34 H 4.132136 4.782634 5.735367 0.973935 3.229592 35 H 2.847951 2.274831 6.229793 3.357116 4.116287 36 H 2.454288 7.226811 10.619352 6.050456 6.861530 37 H 4.432633 8.681730 11.345444 6.559166 7.245931 38 H 6.777955 10.755492 12.654117 7.956353 8.735953 39 H 7.115139 9.725994 9.761200 5.784349 7.439315 40 H 4.914740 7.361719 7.994538 3.630723 5.624687 41 H 6.572053 4.511423 2.587430 2.246498 3.717421 42 H 8.876344 4.501173 2.595682 5.986465 6.034188 43 H 7.360547 2.554938 4.506250 5.764465 5.385248 44 H 4.132642 2.332611 6.142768 3.360188 2.075690 45 H 3.539685 3.866574 6.737628 2.711298 2.044939 46 H 4.209235 4.652918 5.517723 2.613217 5.167155 47 H 3.467997 4.386182 6.609975 3.937026 5.954476 48 H 4.613093 3.476612 4.914476 3.345842 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466261 6.425736 0.000000 9 N 9.121815 11.215956 7.624809 0.000000 10 C 1.319993 1.359449 5.751688 9.905440 0.000000 11 C 2.203585 1.321106 5.646256 11.277099 2.087857 12 C 2.437071 3.601743 3.345018 9.963094 3.473957 13 C 3.301813 4.374563 2.956512 9.969782 4.273065 14 C 4.629193 5.867722 2.474664 10.037620 5.725428 15 C 5.747571 6.877161 3.182680 10.375815 6.759736 16 C 4.751668 6.433600 1.302750 8.885384 6.010557 17 C 6.074911 8.066748 2.305095 7.760353 7.393114 18 C 5.271900 7.377771 1.379617 6.862357 6.578145 19 C 8.198757 10.349497 6.482548 1.159762 9.067756 20 C 5.635707 7.863666 2.463308 5.387724 6.864533 21 C 6.519810 8.772157 3.726308 4.831174 7.710753 22 C 7.227549 9.482812 4.871053 3.508568 8.311800 23 C 7.152979 9.366001 5.079816 2.595338 8.141803 24 C 6.354157 8.517639 4.247549 3.509689 7.340412 25 C 5.544528 7.727430 2.868412 4.832474 6.661374 26 C 3.999072 4.278359 4.421818 11.311940 4.595114 27 C 4.340787 4.331365 5.189453 11.487467 4.671006 28 C 5.404087 4.863808 6.540566 12.802499 5.484759 29 C 6.097789 5.325625 7.210183 13.886406 6.163883 30 C 5.860449 5.278705 6.682696 13.750775 6.106336 31 C 4.879513 4.774128 5.351742 12.528671 5.370914 32 H 2.099123 2.151190 6.384279 9.621828 1.080776 33 H 3.231720 2.148383 6.121980 12.214846 3.147493 34 H 3.256509 5.001543 1.932126 8.131670 4.375990 35 H 5.106166 6.103947 3.316627 10.931513 6.142490 36 H 6.946022 8.964590 3.347759 7.718094 8.253404 37 H 6.884474 9.092604 4.065609 5.634827 8.101363 38 H 8.045742 10.285269 5.828036 3.490533 9.100084 39 H 6.616458 8.665069 4.887767 3.492550 7.479786 40 H 5.157611 7.224499 2.525039 5.646187 6.244714 41 H 4.131892 4.405579 4.940071 10.687219 4.474590 42 H 7.034235 6.032979 8.284962 14.889184 6.972358 43 H 6.659183 5.958249 7.441030 14.659764 6.880472 44 H 3.261389 3.970543 4.038113 10.876866 4.124679 45 H 2.518831 4.195171 2.735913 9.114860 3.753240 46 H 5.642678 6.904489 3.002823 9.652548 6.638737 47 H 6.654656 7.874610 3.486502 10.575567 7.730419 48 H 6.076200 6.861432 4.185290 11.332543 6.939932 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344113 1.553577 0.000000 14 C 4.760929 2.549607 1.563918 0.000000 15 C 5.838083 3.921390 2.560046 1.535504 0.000000 16 C 5.441906 2.967724 2.521318 1.506432 2.487557 17 C 7.219217 4.774222 4.810591 3.917155 4.684430 18 C 6.664590 4.354534 4.256962 3.669098 4.360141 19 C 10.323000 8.892305 8.891041 8.910298 9.277753 20 C 7.366807 5.318007 5.262201 4.931708 5.495558 21 C 8.335774 6.337910 6.492819 6.137825 6.787535 22 C 9.205736 7.409724 7.555122 7.334373 7.902896 23 C 9.208254 7.603549 7.589338 7.528766 7.943056 24 C 8.340323 6.779535 6.571186 6.589643 6.879574 25 C 7.376762 5.594055 5.323360 5.230159 5.568497 26 C 3.218080 2.512288 1.526222 2.538058 3.003932 27 C 3.600942 3.567149 2.532943 3.629299 3.682726 28 C 4.234259 4.701984 3.806366 4.779177 4.685949 29 C 4.540742 5.063711 4.350783 5.133814 5.127419 30 C 4.237588 4.383098 3.849034 4.427693 4.660352 31 C 3.580698 3.107862 2.563037 3.125061 3.626164 32 H 3.131378 4.460433 5.201278 6.634610 7.614152 33 H 1.080494 2.855933 3.535334 4.813859 5.836635 34 H 4.362639 2.651985 1.924584 2.492042 3.080530 35 H 4.876601 2.751082 2.166612 1.092192 2.154733 36 H 8.143551 5.732311 5.869625 4.953862 5.684358 37 H 8.574739 6.486791 6.781589 6.303527 7.067468 38 H 10.033832 8.262164 8.511588 8.263927 8.883485 39 H 8.593058 7.242930 6.916092 7.065053 7.216758 40 H 6.843444 5.128111 4.620065 4.608419 4.789644 41 H 3.903530 3.806567 2.724850 3.871203 3.833405 42 H 5.364328 6.108241 5.433627 6.185573 6.095491 43 H 4.894808 5.066191 4.698288 5.102182 5.373517 44 H 2.736719 1.090445 2.190120 2.809626 4.228236 45 H 3.309679 1.090355 2.180556 2.760705 4.197411 46 H 6.018480 4.219270 2.780645 2.169148 1.091988 47 H 6.795579 4.715994 3.511012 2.171888 1.092396 48 H 5.800414 4.242641 2.824533 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717021 3.034925 2.503582 3.719740 1.400148 22 C 5.972975 4.411731 3.775513 2.453606 2.420845 23 C 6.316621 5.202924 4.267031 1.435576 2.792387 24 C 5.538283 4.939197 3.764731 2.454094 2.420861 25 C 4.155605 3.756532 2.486784 3.720525 1.399737 26 C 3.866621 6.243184 5.749487 10.262247 6.751164 27 C 4.882609 7.241886 6.556935 10.503491 7.366944 28 C 6.138331 8.535606 7.910959 11.839777 8.748547 29 C 6.585651 8.991126 8.552288 12.884178 9.541134 30 C 5.873830 8.213054 7.955474 12.697140 9.080790 31 C 4.527288 6.847159 6.598110 11.453727 7.747833 32 H 6.805508 8.009970 7.106779 8.879373 7.183995 33 H 5.698579 7.610986 7.192388 11.229756 8.046706 34 H 2.457994 4.200522 3.180667 7.074628 3.776407 35 H 2.119984 4.266779 4.328938 9.790770 5.699072 36 H 3.489964 1.079757 2.208547 6.611138 2.939759 37 H 4.822921 2.753653 2.729097 4.584931 2.160949 38 H 6.859835 5.077511 4.648855 2.674877 3.403761 39 H 6.179780 5.875619 4.633398 2.675719 3.403881 40 H 3.777963 4.022726 2.686197 4.594122 2.150692 41 H 4.904759 7.145198 6.286114 9.746329 6.909140 42 H 7.650927 10.058979 9.630202 13.903066 10.613132 43 H 6.517114 8.771367 8.654345 13.588150 9.854692 44 H 3.358111 5.097106 4.952386 9.789567 6.060392 45 H 2.577493 3.928726 3.507315 8.031038 4.422312 46 H 2.771908 4.807049 4.203498 8.591560 5.103908 47 H 2.697658 4.501460 4.416766 9.467843 5.611445 48 H 3.440310 5.716729 5.412956 10.250697 6.539068 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007200 9.044287 9.000866 7.907673 6.705005 27 C 8.681531 9.584466 9.342071 8.136462 7.060614 28 C 10.064740 10.967886 10.702898 9.477251 8.425688 29 C 10.819730 11.822548 11.684537 10.514451 9.381436 30 C 10.294134 11.397381 11.421883 10.345896 9.123422 31 C 8.937388 10.064967 10.149441 9.123948 7.869179 32 H 7.940629 8.373265 8.098104 7.350365 6.863117 33 H 9.044902 10.002116 10.062676 9.176357 8.129662 34 H 5.095226 5.981325 5.821098 4.711778 3.530207 35 H 6.793312 8.061526 8.386156 7.534946 6.162566 36 H 2.942460 4.261708 5.272140 5.280899 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156644 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242463 9.030486 8.656129 7.397781 6.423737 42 H 11.897795 12.889505 12.723565 11.533878 10.422737 43 H 11.020921 12.176332 12.284281 11.254726 9.999544 44 H 6.997770 8.150176 8.470744 7.718410 6.494124 45 H 5.340773 6.428823 6.725056 6.024350 4.851002 46 H 6.462653 7.449671 7.320085 6.160181 4.928765 47 H 6.816855 7.974130 8.116890 7.144127 5.827944 48 H 7.844610 8.946766 8.938895 7.825413 6.543270 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566454 5.501264 6.282327 7.051045 7.103064 33 H 3.044346 3.530615 3.905567 3.892655 3.446292 34 H 3.196981 3.608851 4.993296 5.876875 5.635210 35 H 2.757781 4.039499 4.998069 5.054817 4.098670 36 H 7.296762 8.317024 9.605671 10.030738 9.208138 37 H 8.305088 9.120044 10.488743 11.129249 10.479347 38 H 10.015577 10.600528 11.984778 12.809257 12.338368 39 H 8.135274 8.179760 9.467694 10.597793 10.570785 40 H 5.900502 6.141371 7.484820 8.489587 8.322623 41 H 2.145855 1.081632 2.146142 3.402920 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162369 1.083405 44 H 2.750507 3.990034 4.925182 4.984090 4.055949 45 H 3.461275 4.469463 5.690257 6.121070 5.430033 46 H 3.332326 3.678557 4.771527 5.477287 5.249523 47 H 4.010722 4.743410 5.667717 5.991358 5.427273 48 H 2.669063 3.205881 3.957430 4.272393 3.877633 31 32 33 34 35 31 C 0.000000 32 H 6.408703 0.000000 33 H 2.985973 4.162234 0.000000 34 H 4.435169 5.011706 4.928153 0.000000 35 H 2.823041 7.125880 4.723295 3.494281 0.000000 36 H 7.844658 8.822966 8.540725 5.240522 5.211909 37 H 9.100594 8.398257 9.218024 5.625603 6.805886 38 H 10.991395 9.119147 10.834693 7.002007 8.928467 39 H 9.425125 7.398909 9.454972 4.997817 8.072671 40 H 7.126268 6.511603 7.555798 2.755350 5.623751 41 H 3.366938 5.159934 4.110156 3.168628 4.522106 42 H 3.386794 7.810793 4.654744 6.930187 6.062235 43 H 2.135497 7.896186 3.966763 6.556836 4.571289 44 H 2.819282 5.160298 2.701192 3.632109 2.565250 45 H 4.112933 4.601901 3.798868 2.537854 3.069232 46 H 4.259587 7.385505 6.174133 2.651965 3.061315 47 H 4.434024 8.583971 6.759047 3.894347 2.513400 48 H 3.078320 7.834890 5.639188 3.746458 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726983 2.457852 0.000000 39 H 6.291336 4.956958 4.302715 0.000000 40 H 4.746941 4.297683 4.956361 2.472530 0.000000 41 H 8.220933 8.792524 10.068856 7.338556 5.459771 42 H 11.094691 12.212332 13.880692 11.576530 9.511220 43 H 9.717316 11.122348 13.085497 11.532088 9.240368 44 H 5.987360 7.000832 8.946560 8.243063 6.075989 45 H 4.834407 5.445767 7.240997 6.599199 4.560171 46 H 5.817971 6.900193 8.476794 6.381418 4.041161 47 H 5.393471 7.007549 8.908231 7.555126 5.156937 48 H 6.714552 8.126169 9.937408 8.086662 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472660 5.980950 4.535902 0.000000 45 H 4.538780 7.176196 6.086164 1.772237 0.000000 46 H 3.518014 6.437402 6.084111 4.762107 4.409458 47 H 4.912116 6.911092 6.007950 4.909479 4.851859 48 H 3.563587 5.173856 4.576142 4.425150 4.755283 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729811 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5145642182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4721096948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000027 -0.000020 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2927 902. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000311 0.000001605 0.000001021 2 9 0.000000536 0.000001731 0.000001182 3 9 -0.000001220 -0.000000264 -0.000000616 4 8 -0.000000483 -0.000000420 -0.000000068 5 7 0.000002028 0.000000144 0.000000054 6 7 0.000001225 -0.000001039 -0.000000434 7 7 0.000001978 -0.000000836 -0.000000342 8 7 -0.000000194 0.000000191 0.000000152 9 7 -0.000000164 -0.000003116 -0.000002067 10 6 0.000001950 -0.000001950 0.000000053 11 6 0.000000897 -0.000000754 0.000000142 12 6 0.000000699 0.000000237 0.000000584 13 6 -0.000000136 0.000000537 0.000000056 14 6 -0.000000623 0.000000972 0.000000507 15 6 -0.000001347 0.000001325 0.000000410 16 6 -0.000000358 0.000001056 0.000000440 17 6 0.000000005 0.000001081 0.000000671 18 6 -0.000000010 0.000000274 0.000000003 19 6 -0.000000144 -0.000002364 -0.000001203 20 6 0.000000020 -0.000000554 -0.000000302 21 6 0.000000358 -0.000000570 -0.000000256 22 6 0.000000292 -0.000001132 -0.000000523 23 6 -0.000000083 -0.000001868 -0.000001294 24 6 -0.000000516 -0.000001750 -0.000001217 25 6 -0.000000722 -0.000000792 -0.000000776 26 6 -0.000000321 0.000000551 0.000000361 27 6 -0.000000755 0.000000161 -0.000000246 28 6 -0.000001072 0.000000285 0.000000132 29 6 -0.000000634 0.000000946 0.000000335 30 6 -0.000000158 0.000001420 0.000000676 31 6 -0.000000170 0.000001208 0.000000953 32 1 0.000002145 -0.000002093 -0.000000663 33 1 0.000001707 -0.000000019 0.000000681 34 1 -0.000000301 -0.000000210 -0.000000332 35 1 -0.000000193 0.000001690 0.000000944 36 1 0.000000389 0.000001149 0.000000806 37 1 0.000000804 -0.000000096 0.000000152 38 1 0.000000755 -0.000001266 -0.000000603 39 1 -0.000000955 -0.000002144 -0.000001590 40 1 -0.000000960 -0.000000960 -0.000000826 41 1 -0.000000920 -0.000000402 -0.000000555 42 1 -0.000000837 0.000001036 0.000000395 43 1 0.000000006 0.000001920 0.000001133 44 1 0.000001309 0.000000803 0.000000914 45 1 0.000001155 0.000000270 0.000000349 46 1 -0.000001834 0.000000790 -0.000000128 47 1 -0.000001793 0.000001734 0.000000518 48 1 -0.000001662 0.000001487 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000086 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -1.37D-10 DEPred=-2.19D-10 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00190 0.00256 0.00346 0.00575 Eigenvalues --- 0.00672 0.00731 0.00861 0.00917 0.01505 Eigenvalues --- 0.01662 0.01675 0.01847 0.01872 0.02004 Eigenvalues --- 0.02080 0.02120 0.02144 0.02162 0.02182 Eigenvalues --- 0.02198 0.02214 0.02226 0.02241 0.02257 Eigenvalues --- 0.02270 0.02288 0.02307 0.02362 0.02432 Eigenvalues --- 0.02487 0.02742 0.03309 0.03656 0.04105 Eigenvalues --- 0.04618 0.04777 0.05135 0.05304 0.05434 Eigenvalues --- 0.05560 0.05826 0.06105 0.06585 0.07060 Eigenvalues --- 0.07886 0.08075 0.08629 0.09036 0.10953 Eigenvalues --- 0.12428 0.12519 0.13648 0.14562 0.14917 Eigenvalues --- 0.15035 0.15636 0.15901 0.15966 0.15995 Eigenvalues --- 0.16006 0.16034 0.16105 0.16331 0.17533 Eigenvalues --- 0.17930 0.19203 0.19792 0.21024 0.21523 Eigenvalues --- 0.21787 0.21934 0.22158 0.22789 0.23016 Eigenvalues --- 0.23343 0.24215 0.24408 0.24667 0.24971 Eigenvalues --- 0.25448 0.25524 0.25629 0.26304 0.27394 Eigenvalues --- 0.28051 0.28801 0.29484 0.30115 0.30866 Eigenvalues --- 0.31691 0.33459 0.33751 0.34033 0.34183 Eigenvalues --- 0.34548 0.34725 0.34871 0.35101 0.35276 Eigenvalues --- 0.35349 0.35475 0.35502 0.35576 0.35620 Eigenvalues --- 0.35651 0.35854 0.36051 0.36300 0.36526 Eigenvalues --- 0.37225 0.38040 0.38754 0.40098 0.41120 Eigenvalues --- 0.42132 0.43132 0.43702 0.44504 0.45188 Eigenvalues --- 0.46009 0.46292 0.46960 0.47298 0.47532 Eigenvalues --- 0.47626 0.48558 0.49515 0.50029 0.50447 Eigenvalues --- 0.52410 0.52820 0.54646 0.55411 0.60071 Eigenvalues --- 0.61515 0.64982 1.10633 Eigenvalue 1 is 1.68D-05 Eigenvector: D22 D20 D51 D50 D9 1 -0.26628 0.24165 -0.22498 -0.22460 -0.20740 D63 D24 D14 D16 A27 1 0.17597 0.17376 0.15757 0.15508 -0.14904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-5.28061698D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.77177 0.01036 0.16288 0.92051 0.67803 Iteration 1 RMS(Cart)= 0.00007175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00001 0.00002 2.49654 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00001 0.00001 2.71286 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00928 0.00000 0.00000 -0.00001 -0.00001 2.00928 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95456 0.00000 0.00000 0.00002 0.00002 1.95458 A16 1.90153 0.00000 0.00000 -0.00001 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 -0.00001 -0.00001 1.93091 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A21 1.91399 0.00000 0.00000 0.00000 0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 -0.00002 -0.00001 1.91527 A25 1.90793 0.00000 0.00000 0.00002 0.00001 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00000 0.00002 0.00002 1.94382 A28 1.92672 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91493 0.00000 0.00000 -0.00001 -0.00001 1.91492 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00001 0.00001 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 -0.00001 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98468 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14565 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92597 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00001 0.00001 2.09325 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00001 0.00001 2.08862 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10203 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00001 -0.00001 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00011 D2 3.12786 0.00000 0.00000 -0.00001 -0.00001 3.12785 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00001 0.00000 -3.11271 D5 1.25626 0.00000 -0.00001 0.00000 -0.00001 1.25626 D6 -0.85779 0.00000 -0.00001 0.00002 0.00001 -0.85778 D7 -2.95839 0.00000 -0.00001 0.00002 0.00001 -2.95838 D8 0.00532 0.00000 0.00000 0.00002 0.00002 0.00534 D9 3.08613 0.00000 0.00000 0.00004 0.00004 3.08617 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14114 D12 -3.08074 0.00000 0.00000 -0.00002 -0.00002 -3.08076 D13 0.06778 0.00000 -0.00001 -0.00002 -0.00003 0.06775 D14 -1.58729 0.00000 -0.00002 -0.00003 -0.00004 -1.58733 D15 2.55414 0.00000 -0.00001 -0.00002 -0.00004 2.55410 D16 0.51007 0.00000 -0.00001 -0.00003 -0.00004 0.51003 D17 1.48030 0.00000 -0.00001 0.00000 -0.00001 1.48029 D18 -0.66146 0.00000 -0.00001 0.00000 -0.00001 -0.66147 D19 -2.70553 0.00000 -0.00001 -0.00001 -0.00001 -2.70554 D20 -0.00265 0.00000 0.00000 -0.00003 -0.00003 -0.00268 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00105 0.00000 0.00000 0.00003 0.00003 -0.00101 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00445 0.00000 0.00000 -0.00002 -0.00002 0.00444 D25 3.13880 0.00000 0.00000 -0.00001 -0.00001 3.13878 D26 -0.00837 0.00000 0.00000 0.00002 0.00002 -0.00835 D27 -3.13603 0.00000 0.00000 0.00001 0.00002 -3.13602 D28 0.01504 0.00000 0.00000 -0.00002 -0.00002 0.01503 D29 -3.13659 0.00000 0.00000 -0.00002 -0.00002 -3.13661 D30 0.94787 0.00000 0.00000 0.00002 0.00002 0.94789 D31 3.07042 0.00000 0.00001 0.00001 0.00002 3.07044 D32 -1.09655 0.00000 0.00000 0.00001 0.00001 -1.09653 D33 3.07286 0.00000 0.00000 0.00001 0.00002 3.07288 D34 -1.08778 0.00000 0.00001 0.00001 0.00001 -1.08776 D35 1.02844 0.00000 0.00000 0.00001 0.00001 1.02845 D36 -1.11508 0.00000 0.00001 0.00001 0.00002 -1.11506 D37 1.00747 0.00000 0.00001 0.00001 0.00001 1.00748 D38 3.12369 0.00000 0.00001 0.00000 0.00001 3.12370 D39 -1.04022 0.00000 0.00000 0.00000 0.00000 -1.04022 D40 1.09154 0.00000 0.00000 0.00000 0.00000 1.09153 D41 -3.12861 0.00000 0.00000 -0.00001 -0.00001 -3.12862 D42 3.12968 0.00000 0.00000 0.00000 0.00000 3.12968 D43 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02175 D44 1.04129 0.00000 0.00000 0.00000 -0.00001 1.04128 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12621 0.00000 0.00000 -0.00001 -0.00001 -3.12622 D47 -1.06317 0.00000 0.00000 -0.00001 -0.00001 -1.06318 D48 -0.02975 0.00000 0.00000 0.00003 0.00002 -0.02973 D49 -3.13888 0.00000 0.00000 0.00002 0.00002 -3.13886 D50 2.04271 0.00000 0.00000 0.00004 0.00004 2.04275 D51 -1.06642 0.00000 0.00000 0.00003 0.00003 -1.06639 D52 -2.13162 0.00000 0.00000 0.00003 0.00003 -2.13160 D53 1.04243 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00612 D55 3.10287 0.00000 0.00000 -0.00001 -0.00001 3.10286 D56 -1.08934 0.00000 0.00000 -0.00001 -0.00001 -1.08936 D57 -1.13242 0.00000 0.00000 0.00000 -0.00001 -1.13243 D58 0.96432 0.00000 0.00000 -0.00001 -0.00001 0.96431 D59 3.05529 0.00000 0.00000 -0.00001 -0.00001 3.05528 D60 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D61 -1.10238 0.00000 0.00000 0.00000 0.00000 -1.10238 D62 0.98859 0.00000 0.00000 -0.00001 -0.00001 0.98858 D63 2.36919 0.00000 0.00001 -0.00004 -0.00003 2.36916 D64 -0.78760 0.00000 0.00000 -0.00003 -0.00002 -0.78762 D65 -1.76534 0.00000 0.00001 -0.00002 -0.00001 -1.76535 D66 1.36106 0.00000 0.00000 -0.00001 -0.00001 1.36105 D67 0.30917 0.00000 0.00001 -0.00003 -0.00002 0.30915 D68 -2.84761 0.00000 0.00000 -0.00002 -0.00002 -2.84763 D69 -0.01465 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10413 D72 -0.02657 0.00000 0.00000 0.00001 0.00001 -0.02657 D73 2.83220 0.00000 0.00001 -0.00001 0.00000 2.83219 D74 -0.30738 0.00000 0.00001 -0.00001 0.00000 -0.30739 D75 -0.32079 0.00000 0.00001 -0.00001 -0.00001 -0.32080 D76 2.82281 0.00000 0.00001 -0.00002 -0.00001 2.82281 D77 3.13210 0.00000 0.00000 -0.00001 -0.00001 3.13209 D78 -0.02834 0.00000 0.00000 -0.00001 -0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 -0.00001 -0.00001 -0.01150 D80 3.11125 0.00000 0.00000 -0.00001 -0.00001 3.11124 D81 -3.13574 0.00000 0.00000 0.00001 0.00001 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00783 0.00000 0.00000 0.00001 0.00001 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00001 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00001 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 -0.00001 -0.00001 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00001 0.00000 0.00000 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00001 0.00160 D104 3.13757 0.00000 0.00000 0.00001 0.00001 3.13757 D105 -0.02270 0.00000 0.00000 -0.00001 -0.00001 -0.02271 D106 3.10818 0.00000 -0.00001 0.00000 -0.00001 3.10817 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 -0.00001 -3.14058 D114 0.00031 0.00000 0.00000 0.00000 -0.00001 0.00030 D115 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D116 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.633179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992593 7.926979 6.675426 2 9 0 -2.010916 10.811196 2.836153 3 9 0 2.407342 9.475144 -0.004051 4 8 0 1.073033 8.393988 4.466402 5 7 0 1.118354 11.166431 5.086330 6 7 0 2.147511 10.903156 5.923073 7 7 0 2.707698 12.541240 4.468053 8 7 0 -0.510683 7.358367 6.485587 9 7 0 3.788625 4.283465 11.980936 10 6 0 3.071579 11.752117 5.513510 11 6 0 1.472752 12.138268 4.227505 12 6 0 -0.105089 10.395487 5.143734 13 6 0 -0.064941 9.168869 4.191161 14 6 0 -1.364868 8.318083 4.370577 15 6 0 -1.372034 7.102541 3.432398 16 6 0 -1.498409 7.858436 5.798941 17 6 0 -2.208869 7.236131 8.039516 18 6 0 -0.890400 7.007966 7.764794 19 6 0 2.997577 4.746118 11.270130 20 6 0 0.110255 6.430648 8.681414 21 6 0 -0.108023 6.400591 10.064114 22 6 0 0.832965 5.845990 10.916665 23 6 0 2.017730 5.318247 10.390660 24 6 0 2.251675 5.350935 9.011710 25 6 0 1.301312 5.904356 8.167943 26 6 0 0.060017 9.653277 2.749264 27 6 0 1.185370 9.328167 1.994091 28 6 0 1.309378 9.803545 0.698769 29 6 0 0.347720 10.603801 0.104604 30 6 0 -0.780644 10.934435 0.846680 31 6 0 -0.902941 10.458234 2.140693 32 1 0 4.040236 11.808428 5.989547 33 1 0 0.808784 12.516361 3.463527 34 1 0 0.910435 7.951896 5.318850 35 1 0 -2.220197 8.954819 4.134220 36 1 0 -2.757239 7.022482 8.944789 37 1 0 -1.011211 6.828245 10.485277 38 1 0 0.658480 5.828134 11.986259 39 1 0 3.170724 4.942554 8.607242 40 1 0 1.476447 5.926208 7.098844 41 1 0 1.959878 8.709288 2.426588 42 1 0 0.479572 10.958347 -0.910360 43 1 0 -1.564959 11.557337 0.433631 44 1 0 -0.945218 11.045681 4.897762 45 1 0 -0.212615 10.060276 6.175696 46 1 0 -0.491539 6.482540 3.613402 47 1 0 -2.267496 6.499490 3.599166 48 1 0 -1.363923 7.424711 2.388741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901267 0.000000 3 F 8.727630 5.419667 0.000000 4 O 4.650506 4.243977 4.788969 0.000000 5 N 5.469841 3.870635 5.516694 2.841269 0.000000 6 N 5.987014 5.179772 6.102255 3.093916 1.352264 7 N 7.658800 5.284076 5.430550 4.457783 2.190521 8 N 2.553280 5.243195 7.423679 2.767269 4.371845 9 N 9.349254 12.644089 13.133978 8.985491 10.101543 10 C 7.263327 5.821110 6.005772 4.045696 2.083411 11 C 6.608069 3.979060 5.086428 3.773125 1.344486 12 C 4.096009 3.021576 5.801640 2.419246 1.447226 13 C 4.035469 2.884459 4.879118 1.403988 2.488326 14 C 2.848645 2.997907 5.891156 2.440964 3.846009 15 C 3.717948 3.810223 5.632238 2.952178 5.045069 16 C 1.733641 4.214210 7.179369 2.945299 4.277627 17 C 1.718207 6.316269 9.540521 4.987851 5.936243 18 C 2.539788 6.325474 8.793009 4.081117 5.338735 19 C 8.192150 11.532655 12.240066 7.956227 9.109955 20 C 3.986309 7.606290 9.485929 4.748471 6.030633 21 C 4.704659 8.678586 10.823487 6.058292 6.999683 22 C 6.078940 9.901293 11.615138 6.939439 7.898186 23 C 6.761049 10.172170 11.201857 6.741622 7.946449 24 C 6.292582 9.280175 9.915507 5.595462 7.107252 25 C 4.975564 7.967177 8.986395 4.466742 6.100758 26 C 5.264340 2.374255 3.622486 2.358086 2.978522 27 C 6.429122 3.622800 2.346782 2.645304 3.598006 28 C 7.599268 4.075306 1.344369 4.029611 4.598330 29 C 7.842115 3.614904 2.351110 4.943140 5.072280 30 C 6.921834 2.342383 3.607842 4.795036 4.651305 31 C 5.598009 1.354937 4.065016 3.684359 3.641971 32 H 8.062057 6.895999 6.635795 4.773119 3.124958 33 H 6.769726 3.354384 4.881442 4.250829 2.133455 34 H 4.132136 4.782643 5.735354 0.973936 3.229633 35 H 2.847943 2.274844 6.229778 3.357118 4.116268 36 H 2.454285 7.226810 10.619330 6.050451 6.861504 37 H 4.432614 8.681729 11.345421 6.559153 7.245933 38 H 6.777938 10.755511 12.654119 7.956363 8.736013 39 H 7.115138 9.726038 9.761224 5.784398 7.439469 40 H 4.914742 7.361748 7.994537 3.630762 5.624801 41 H 6.572031 4.511425 2.587424 2.246496 3.717518 42 H 8.876332 4.501171 2.595685 5.986459 6.034205 43 H 7.360546 2.554939 4.506248 5.764462 5.385218 44 H 4.132570 2.332580 6.142802 3.360191 2.075684 45 H 3.539628 3.866564 6.737642 2.711290 2.044939 46 H 4.209236 4.652944 5.517713 2.613260 5.167215 47 H 3.467978 4.386210 6.609977 3.937049 5.954492 48 H 4.613080 3.476645 4.914485 3.345881 5.238239 6 7 8 9 10 6 N 0.000000 7 N 2.261462 0.000000 8 N 4.466312 6.425775 0.000000 9 N 9.122021 11.216178 7.624823 0.000000 10 C 1.319992 1.359450 5.751745 9.905681 0.000000 11 C 2.203577 1.321114 5.646272 11.277272 2.087862 12 C 2.437068 3.601746 3.345022 9.963189 3.473960 13 C 3.301850 4.374595 2.956517 9.969840 4.273118 14 C 4.629218 5.867739 2.474663 10.037639 5.725466 15 C 5.747637 6.877226 3.182662 10.375794 6.759829 16 C 4.751679 6.433603 1.302749 8.885393 6.010575 17 C 6.074903 8.066732 2.305097 7.760346 7.393103 18 C 5.271939 7.377800 1.379614 6.862363 6.578186 19 C 8.198948 10.349696 6.482560 1.159763 9.067975 20 C 5.635795 7.863743 2.463307 5.387731 6.864626 21 C 6.519873 8.772214 3.726302 4.831179 7.710817 22 C 7.227650 9.482910 4.871049 3.508573 8.311908 23 C 7.153138 9.366160 5.079819 2.595346 8.141983 24 C 6.354344 8.517820 4.247553 3.509702 7.340625 25 C 5.544682 7.727570 2.868413 4.832487 6.661545 26 C 3.999112 4.278409 4.421811 11.311992 4.595182 27 C 4.340876 4.331490 5.189436 11.487516 4.671148 28 C 5.404161 4.863926 6.540549 12.802548 5.484890 29 C 6.097823 5.325679 7.210176 13.886459 6.163952 30 C 5.860446 5.278702 6.682695 13.750827 6.106351 31 C 4.879509 4.774121 5.351742 12.528724 5.370925 32 H 2.099130 2.151190 6.384353 9.622115 1.080777 33 H 3.231716 2.148387 6.121988 12.215002 3.147498 34 H 3.256589 5.001608 1.932130 8.131712 4.376085 35 H 5.106161 6.103934 3.316628 10.931534 6.142493 36 H 6.946004 8.964563 3.347761 7.718078 8.253378 37 H 6.884485 9.092612 4.065597 5.634830 8.101368 38 H 8.045824 10.285354 5.828031 3.490535 9.100171 39 H 6.616684 8.665293 4.887773 3.492564 7.480051 40 H 5.157787 7.224658 2.525044 5.646202 6.244914 41 H 4.132029 4.405755 4.940053 10.687272 4.474794 42 H 7.034264 6.033028 8.284955 14.889237 6.972422 43 H 6.659156 5.958206 7.441036 14.659820 6.880450 44 H 3.261372 3.970534 4.038105 10.876956 4.124665 45 H 2.518821 4.195171 2.735907 9.114947 3.753232 46 H 5.642784 6.904592 3.002813 9.652531 6.638876 47 H 6.654705 7.874660 3.486472 10.575511 7.730494 48 H 6.076285 6.861523 4.185279 11.332535 6.940051 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344121 1.553576 0.000000 14 C 4.760921 2.549593 1.563918 0.000000 15 C 5.838111 3.921392 2.560063 1.535504 0.000000 16 C 5.441889 2.967703 2.521313 1.506430 2.487544 17 C 7.219189 4.774198 4.810585 3.917151 4.684408 18 C 6.664600 4.354534 4.256963 3.669092 4.360111 19 C 10.323155 8.892391 8.891093 8.910314 9.277730 20 C 7.366860 5.318035 5.262216 4.931705 5.495525 21 C 8.335813 6.337928 6.492826 6.137817 6.787497 22 C 9.205810 7.409763 7.555141 7.334370 7.902860 23 C 9.208374 7.603615 7.589373 7.528771 7.943023 24 C 8.340457 6.779608 6.571227 6.589649 6.879544 25 C 7.376862 5.594109 5.323390 5.230161 5.568466 26 C 3.218105 2.512295 1.526215 2.538049 3.003946 27 C 3.601026 3.567171 2.532938 3.629280 3.682724 28 C 4.234336 4.702003 3.806359 4.779159 4.685949 29 C 4.540771 5.063721 4.350778 5.133809 5.127435 30 C 4.237568 4.383094 3.849027 4.427693 4.660374 31 C 3.580672 3.107855 2.563031 3.125061 3.626186 32 H 3.131384 4.460440 5.201340 6.634661 7.614266 33 H 1.080496 2.855935 3.535329 4.813839 5.836641 34 H 4.362676 2.651998 1.924594 2.492052 3.080548 35 H 4.876568 2.751059 2.166608 1.092193 2.154732 36 H 8.143516 5.732284 5.869618 4.953856 5.684334 37 H 8.574738 6.486783 6.781581 6.303511 7.067428 38 H 10.033897 8.262197 8.511603 8.263922 8.883448 39 H 8.593224 7.243018 6.916143 7.065064 7.216731 40 H 6.843558 5.128173 4.620102 4.608424 4.789617 41 H 3.903652 3.806605 2.724853 3.871184 3.833396 42 H 5.364352 6.108248 5.433622 6.185568 6.095509 43 H 4.894757 5.066181 4.698283 5.102190 5.373549 44 H 2.736707 1.090445 2.190113 2.809595 4.228216 45 H 3.309676 1.090355 2.180548 2.760685 4.197396 46 H 6.018540 4.219291 2.780676 2.169155 1.091987 47 H 6.795593 4.715983 3.511025 2.171887 1.092398 48 H 5.800465 4.242660 2.824564 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226556 1.365977 0.000000 19 C 7.735265 6.613933 5.702605 0.000000 20 C 3.596530 2.537553 1.474720 4.227969 0.000000 21 C 4.717010 3.034911 2.503576 3.719745 1.400145 22 C 5.972967 4.411715 3.775508 2.453610 2.420843 23 C 6.316619 5.202913 4.267030 1.435583 2.792386 24 C 5.538283 4.939189 3.764730 2.454105 2.420859 25 C 4.155603 3.756526 2.486782 3.720537 1.399733 26 C 3.866610 6.243172 5.749478 10.262291 6.751167 27 C 4.882588 7.241867 6.556917 10.503531 7.366938 28 C 6.138311 8.535586 7.910941 11.839816 8.748540 29 C 6.585643 8.991116 8.552279 12.884222 9.541136 30 C 5.873827 8.213048 7.955470 12.697185 9.080796 31 C 4.527285 6.847153 6.598107 11.453773 7.747841 32 H 6.805538 8.009968 7.106835 8.879634 7.184108 33 H 5.698558 7.610961 7.192394 11.229895 8.046750 34 H 2.457997 4.200524 3.180668 7.074666 3.776416 35 H 2.119983 4.266773 4.328933 9.790788 5.699072 36 H 3.489962 1.079757 2.208549 6.611123 2.939754 37 H 4.822904 2.753636 2.729089 4.584934 2.160947 38 H 6.859825 5.077493 4.648850 2.674877 3.403759 39 H 6.179783 5.875613 4.633397 2.675731 3.403879 40 H 3.777965 4.022725 2.686197 4.594135 2.150690 41 H 4.904738 7.145180 6.286097 9.746372 6.909135 42 H 7.650920 10.058970 9.630193 13.903110 10.613132 43 H 6.517119 8.771369 8.654348 13.588198 9.854704 44 H 3.358076 5.097067 4.952375 9.789647 6.060410 45 H 2.577462 3.928695 3.507309 8.031118 4.422337 46 H 2.771905 4.807037 4.203477 8.591541 5.103880 47 H 2.697636 4.501420 4.416718 9.467787 5.611389 48 H 3.440300 5.716708 5.412932 10.250687 6.539043 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788818 2.426247 1.399036 0.000000 25 C 2.414112 2.788948 2.407748 1.386149 0.000000 26 C 8.007198 9.044297 9.000892 7.907701 6.705020 27 C 8.681523 9.584470 9.342091 8.136483 7.060621 28 C 10.064730 10.967889 10.702916 9.477270 8.425692 29 C 10.819728 11.822558 11.684561 10.514475 9.381448 30 C 10.294136 11.397394 11.421909 10.345924 9.123438 31 C 8.937391 10.064981 10.149470 9.123978 7.869198 32 H 7.940708 8.373395 8.098319 7.350621 6.863321 33 H 9.044939 10.002184 10.062781 9.176470 8.129743 34 H 5.095226 5.981335 5.821122 4.711809 3.530232 35 H 6.793305 8.061524 8.386163 7.534954 6.162570 36 H 2.942445 4.261689 5.272124 5.280887 4.280833 37 H 1.084442 2.133518 3.385783 3.873018 3.401672 38 H 2.147062 1.083880 2.157192 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083983 2.147731 40 H 3.395351 3.872501 3.390967 2.142656 1.083569 41 H 8.242456 9.030493 8.656151 7.397804 6.423745 42 H 11.897793 12.889515 12.723589 11.533902 10.422747 43 H 11.020929 12.176350 12.284312 11.254757 9.999564 44 H 6.997781 8.150209 8.470802 7.718473 6.494166 45 H 5.340789 6.428859 6.725117 6.024417 4.851051 46 H 6.462622 7.449641 7.320057 6.160153 4.928737 47 H 6.816792 7.974065 8.116827 7.144069 5.827889 48 H 7.844581 8.946739 8.938874 7.825395 6.543250 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405829 1.385359 0.000000 29 C 2.824977 2.428798 1.385002 0.000000 30 C 2.442929 2.786011 2.380962 1.390395 0.000000 31 C 1.394848 2.378988 2.720683 2.393950 1.384266 32 H 5.566531 5.501420 6.282474 7.051125 7.103086 33 H 3.044351 3.530671 3.905618 3.892663 3.446253 34 H 3.196980 3.608841 4.993286 5.876871 5.635210 35 H 2.757775 4.039484 4.998056 5.054814 4.098672 36 H 7.296749 8.317004 9.605651 10.030727 9.208131 37 H 8.305073 9.120024 10.488722 11.129236 10.479338 38 H 10.015585 10.600532 11.984781 12.809266 12.338379 39 H 8.135313 8.179793 9.467724 10.597827 10.570821 40 H 5.900522 6.141380 7.484825 8.489599 8.322640 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404625 2.147427 1.083162 2.162384 43 H 3.410007 3.868920 3.377558 2.162367 1.083405 44 H 2.750515 3.990058 4.925205 4.984106 4.055950 45 H 3.461273 4.469471 5.690264 6.121075 5.430030 46 H 3.332345 3.678558 4.771526 5.477300 5.249543 47 H 4.010738 4.743413 5.667725 5.991385 5.427306 48 H 2.669098 3.205899 3.957448 4.272426 3.877671 31 32 33 34 35 31 C 0.000000 32 H 6.408721 0.000000 33 H 2.985930 4.162239 0.000000 34 H 4.435171 5.011818 4.928173 0.000000 35 H 2.823043 7.125893 4.723255 3.494290 0.000000 36 H 7.844650 8.822947 8.540694 5.240523 5.211901 37 H 9.100584 8.398269 9.218027 5.625592 6.805872 38 H 10.991407 9.119251 10.834756 7.002013 8.928463 39 H 9.425165 7.399230 9.455111 4.997856 8.072684 40 H 7.126289 6.511840 7.555886 2.755387 5.623758 41 H 3.366939 5.160159 4.110239 3.168620 4.522092 42 H 3.386795 7.810870 4.654747 6.930184 6.062233 43 H 2.135499 7.896168 3.966692 6.556839 4.571301 44 H 2.819275 5.160284 2.701195 3.632116 2.565204 45 H 4.112927 4.601894 3.798878 2.537852 3.069209 46 H 4.259609 7.385671 6.174164 2.651998 3.061319 47 H 4.434051 8.584069 6.759041 3.894361 2.513397 48 H 3.078359 7.835031 5.639213 3.746487 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336546 0.000000 38 H 4.726960 2.457852 0.000000 39 H 6.291326 4.956956 4.302716 0.000000 40 H 4.746938 4.297679 4.956361 2.472533 0.000000 41 H 8.220915 8.792506 10.068862 7.338591 5.459781 42 H 11.094680 12.212319 13.880701 11.576563 9.511231 43 H 9.717317 11.122344 13.085513 11.532127 9.240390 44 H 5.987318 7.000818 8.946588 8.243141 6.076036 45 H 4.834375 5.445757 7.241027 6.599278 4.560224 46 H 5.817957 6.900162 8.476764 6.381392 4.041136 47 H 5.393427 7.007486 8.908164 7.555072 5.156889 48 H 6.714527 8.126135 9.937379 8.086648 5.700725 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950529 2.518970 0.000000 44 H 4.472696 5.980965 4.535894 0.000000 45 H 4.538800 7.176200 6.086159 1.772243 0.000000 46 H 3.518008 6.437416 6.084138 4.762107 4.409461 47 H 4.912111 6.911122 6.007994 4.909443 4.851829 48 H 3.563596 5.173889 4.576186 4.425147 4.755285 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774410 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320462 0.0729799 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5099339337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4674795956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000068 0.000015 -0.000013 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3673 3672. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000856 0.000001215 -0.000000035 2 9 -0.000000148 0.000002068 0.000001944 3 9 -0.000002532 0.000000052 0.000000571 4 8 -0.000001166 0.000001233 0.000000804 5 7 -0.000000010 -0.000001837 -0.000002780 6 7 0.000003162 -0.000003053 0.000007880 7 7 -0.000005763 -0.000001020 0.000001481 8 7 -0.000000923 -0.000001381 -0.000000668 9 7 -0.000001276 -0.000002472 -0.000002785 10 6 0.000002903 -0.000002925 -0.000006702 11 6 0.000009365 0.000004278 -0.000002703 12 6 0.000000256 0.000000362 -0.000000462 13 6 0.000002188 -0.000003593 0.000002030 14 6 -0.000001127 0.000000512 0.000001917 15 6 -0.000002798 0.000001268 -0.000001244 16 6 -0.000002594 0.000003149 0.000000552 17 6 0.000000509 0.000001084 -0.000000134 18 6 -0.000000263 0.000000258 0.000003098 19 6 -0.000002089 -0.000001002 -0.000004432 20 6 -0.000001532 0.000001093 -0.000000972 21 6 0.000000480 -0.000000492 0.000001884 22 6 0.000000919 -0.000001865 -0.000000151 23 6 0.000001898 -0.000002869 0.000001047 24 6 -0.000000347 -0.000001755 -0.000000465 25 6 0.000002125 -0.000003117 -0.000000720 26 6 -0.000000558 0.000002180 -0.000000768 27 6 0.000000177 0.000000187 -0.000001200 28 6 0.000001431 -0.000000091 -0.000002185 29 6 -0.000001804 0.000001074 0.000001466 30 6 -0.000000239 0.000002013 0.000000361 31 6 0.000000173 0.000001279 -0.000000832 32 1 0.000000836 -0.000002796 -0.000000555 33 1 0.000002017 -0.000000941 0.000001683 34 1 -0.000001298 0.000000518 -0.000001299 35 1 -0.000000282 0.000001350 0.000000841 36 1 0.000000530 0.000000859 0.000001170 37 1 0.000000631 -0.000000259 0.000000276 38 1 0.000000802 -0.000001262 -0.000000942 39 1 -0.000001164 -0.000001991 -0.000001604 40 1 -0.000000857 -0.000000752 -0.000000751 41 1 -0.000001067 -0.000000344 -0.000000004 42 1 -0.000000533 0.000000784 0.000000131 43 1 -0.000000135 0.000001507 0.000001528 44 1 0.000000980 0.000000547 0.000001990 45 1 0.000000941 0.000001177 0.000000676 46 1 -0.000000831 0.000001127 0.000000574 47 1 -0.000000523 0.000002828 0.000000386 48 1 -0.000001318 0.000001815 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009365 RMS 0.000001999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007382 RMS 0.000001163 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 5.29D-10 DEPred=-2.63D-11 R=-2.01D+01 Trust test=-2.01D+01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00204 0.00326 0.00389 0.00555 Eigenvalues --- 0.00621 0.00801 0.00915 0.01491 0.01600 Eigenvalues --- 0.01684 0.01757 0.01919 0.01979 0.02031 Eigenvalues --- 0.02096 0.02134 0.02154 0.02182 0.02186 Eigenvalues --- 0.02200 0.02219 0.02234 0.02242 0.02259 Eigenvalues --- 0.02268 0.02272 0.02338 0.02417 0.02445 Eigenvalues --- 0.02504 0.03007 0.03247 0.04185 0.04372 Eigenvalues --- 0.04553 0.04747 0.05168 0.05266 0.05518 Eigenvalues --- 0.05615 0.05827 0.06249 0.06705 0.06817 Eigenvalues --- 0.07662 0.08307 0.08601 0.08803 0.11890 Eigenvalues --- 0.12140 0.13462 0.14215 0.14569 0.14969 Eigenvalues --- 0.15282 0.15732 0.15804 0.15934 0.15975 Eigenvalues --- 0.15988 0.16007 0.16103 0.16361 0.17913 Eigenvalues --- 0.18048 0.18596 0.19207 0.19451 0.21198 Eigenvalues --- 0.21870 0.22028 0.22062 0.22483 0.22800 Eigenvalues --- 0.23214 0.23443 0.24127 0.24495 0.24817 Eigenvalues --- 0.25004 0.25312 0.25594 0.25883 0.27711 Eigenvalues --- 0.28367 0.29272 0.30012 0.30612 0.31245 Eigenvalues --- 0.31888 0.33235 0.33610 0.34241 0.34482 Eigenvalues --- 0.34608 0.34696 0.34950 0.35139 0.35406 Eigenvalues --- 0.35497 0.35551 0.35565 0.35625 0.35630 Eigenvalues --- 0.35692 0.35931 0.36171 0.36356 0.37036 Eigenvalues --- 0.38072 0.38519 0.39451 0.40063 0.41919 Eigenvalues --- 0.42265 0.43082 0.44024 0.44568 0.45413 Eigenvalues --- 0.45787 0.46090 0.46599 0.47128 0.47470 Eigenvalues --- 0.48214 0.48850 0.49380 0.50558 0.50831 Eigenvalues --- 0.52539 0.52925 0.54122 0.55479 0.60265 Eigenvalues --- 0.61764 0.66537 1.20699 Eigenvalue 1 is 3.03D-05 Eigenvector: D65 D63 D74 D67 D73 1 0.25450 0.25240 -0.24658 0.24459 -0.24142 D76 D18 D19 D75 D66 1 -0.23154 0.22960 0.22682 -0.22638 0.20636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-6.23324000D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03049 0.72721 0.12744 0.01855 0.09632 Iteration 1 RMS(Cart)= 0.00005933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 -0.00001 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 -0.00001 0.00000 -0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54071 0.00000 0.00001 0.00000 0.00001 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49654 -0.00001 -0.00001 0.00000 -0.00002 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71286 -0.00001 -0.00001 0.00000 -0.00001 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64511 0.00000 0.00001 0.00000 0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78808 0.00000 -0.00001 0.00000 -0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00001 0.00000 0.00001 2.00928 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15122 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95458 -0.00001 -0.00002 0.00000 -0.00002 1.95456 A16 1.90152 0.00000 0.00001 0.00000 0.00001 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85946 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89740 0.00000 -0.00001 0.00000 -0.00001 1.89739 A21 1.91400 0.00000 -0.00001 0.00000 -0.00001 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00001 1.86923 A24 1.91527 0.00000 0.00001 0.00000 0.00002 1.91528 A25 1.90794 0.00000 -0.00001 0.00000 -0.00001 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 -0.00002 0.00000 -0.00002 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91492 0.00000 0.00001 0.00000 0.00001 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 -0.00001 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00001 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00001 1.89103 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14565 0.00000 0.00000 0.00000 0.00001 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 -0.00001 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20847 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00001 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09325 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 -0.00001 0.00000 -0.00001 2.08862 A71 2.10146 0.00000 0.00001 0.00000 0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D2 3.12785 0.00000 0.00001 0.00000 0.00001 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25626 0.00000 0.00001 0.00000 0.00001 1.25627 D6 -0.85778 0.00000 0.00000 0.00000 0.00000 -0.85778 D7 -2.95838 0.00000 -0.00001 0.00000 -0.00001 -2.95838 D8 0.00534 0.00000 -0.00002 0.00000 -0.00002 0.00532 D9 3.08617 0.00000 -0.00004 0.00001 -0.00003 3.08614 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08076 0.00000 0.00002 -0.00001 0.00001 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0.00000 0.00001 -0.00001 0.00000 -2.84763 D69 -0.01464 0.00000 -0.00001 0.00000 0.00000 -0.01464 D70 3.13785 0.00000 -0.00001 0.00000 -0.00001 3.13785 D71 3.10413 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02657 0.00000 -0.00001 0.00000 -0.00001 -0.02657 D73 2.83219 0.00000 0.00000 0.00001 0.00001 2.83220 D74 -0.30739 0.00000 0.00000 0.00001 0.00001 -0.30737 D75 -0.32080 0.00000 0.00000 0.00001 0.00001 -0.32079 D76 2.82281 0.00000 0.00000 0.00001 0.00001 2.82282 D77 3.13209 0.00000 0.00001 0.00000 0.00001 3.13210 D78 -0.02835 0.00000 0.00001 0.00000 0.00001 -0.02834 D79 -0.01150 0.00000 0.00001 0.00000 0.00001 -0.01149 D80 3.11124 0.00000 0.00001 0.00000 0.00001 3.11125 D81 -3.13573 0.00000 -0.00001 0.00000 -0.00001 -3.13574 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00037 D83 0.00784 0.00000 -0.00001 0.00000 -0.00001 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.02270 D106 3.10817 0.00000 0.00001 0.00000 0.00000 3.10817 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00001 -0.00001 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14058 0.00000 0.00001 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D115 -0.00093 0.00000 0.00001 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00001 0.00000 0.00001 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00001 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 -0.00001 0.00000 0.00000 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.743480D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992634 7.926932 6.675403 2 9 0 -2.010944 10.811183 2.836168 3 9 0 2.407357 9.475235 -0.004017 4 8 0 1.073006 8.393975 4.466410 5 7 0 1.118371 11.166377 5.086339 6 7 0 2.147535 10.903047 5.923068 7 7 0 2.707759 12.541123 4.468045 8 7 0 -0.510721 7.358346 6.485581 9 7 0 3.788683 4.283600 11.980913 10 6 0 3.071636 11.751959 5.513473 11 6 0 1.472800 12.138206 4.227514 12 6 0 -0.105097 10.395471 5.143748 13 6 0 -0.064963 9.168856 4.191170 14 6 0 -1.364891 8.318066 4.370568 15 6 0 -1.372016 7.102541 3.432366 16 6 0 -1.498447 7.858410 5.798928 17 6 0 -2.208911 7.236099 8.039502 18 6 0 -0.890437 7.007948 7.764791 19 6 0 2.997615 4.746228 11.270116 20 6 0 0.110229 6.430656 8.681416 21 6 0 -0.108043 6.400594 10.064118 22 6 0 0.832966 5.846023 10.916666 23 6 0 2.017746 5.318319 10.390658 24 6 0 2.251685 5.351008 9.011709 25 6 0 1.301302 5.904394 8.167943 26 6 0 0.060001 9.653288 2.749275 27 6 0 1.185369 9.328208 1.994109 28 6 0 1.309382 9.803604 0.698795 29 6 0 0.347712 10.603851 0.104632 30 6 0 -0.780663 10.934458 0.846701 31 6 0 -0.902963 10.458240 2.140707 32 1 0 4.040303 11.808221 5.989493 33 1 0 0.808831 12.516331 3.463556 34 1 0 0.910396 7.951881 5.318854 35 1 0 -2.220222 8.954795 4.134203 36 1 0 -2.757280 7.022446 8.944775 37 1 0 -1.011243 6.828217 10.485285 38 1 0 0.658488 5.828164 11.986260 39 1 0 3.170745 4.942655 8.607239 40 1 0 1.476434 5.926252 7.098843 41 1 0 1.959880 8.709337 2.426613 42 1 0 0.479568 10.958405 -0.910328 43 1 0 -1.564990 11.557346 0.433654 44 1 0 -0.945212 11.045686 4.897785 45 1 0 -0.212626 10.060266 6.175712 46 1 0 -0.491508 6.482562 3.613384 47 1 0 -2.267466 6.499467 3.599101 48 1 0 -1.363881 7.424731 2.388716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901260 0.000000 3 F 8.727646 5.419667 0.000000 4 O 4.650507 4.243976 4.788980 0.000000 5 N 5.469872 3.870665 5.516626 2.841229 0.000000 6 N 5.987037 5.179801 6.102171 3.093850 1.352271 7 N 7.658830 5.284115 5.430401 4.457719 2.190517 8 N 2.553275 5.243182 7.423697 2.767267 4.371832 9 N 9.349255 12.644026 13.133914 8.985424 10.101403 10 C 7.263353 5.821137 6.005617 4.045605 2.083409 11 C 6.608109 3.979109 5.086322 3.773086 1.344489 12 C 4.096038 3.021588 5.801615 2.419235 1.447227 13 C 4.035474 2.884460 4.879121 1.403984 2.488312 14 C 2.848649 2.997899 5.891170 2.440961 3.846011 15 C 3.717972 3.810211 5.632234 2.952149 5.045039 16 C 1.733638 4.214198 7.179387 2.945302 4.277636 17 C 1.718208 6.316257 9.540538 4.987850 5.936250 18 C 2.539790 6.325461 8.793027 4.081115 5.338722 19 C 8.192151 11.532598 12.240015 7.956167 9.109828 20 C 3.986313 7.606268 9.485936 4.748456 6.030587 21 C 4.704675 8.678571 10.823493 6.058282 6.999648 22 C 6.078956 9.901266 11.615127 6.939415 7.898122 23 C 6.761057 10.172130 11.201831 6.741581 7.946349 24 C 6.292583 9.280131 9.915482 5.595415 7.107141 25 C 4.975563 7.967144 8.986389 4.466708 6.100673 26 C 5.264349 2.374255 3.622485 2.358092 2.978498 27 C 6.429137 3.622802 2.346781 2.645314 3.597949 28 C 7.599283 4.075309 1.344366 4.029622 4.598280 29 C 7.842120 3.614904 2.351109 4.943147 5.072253 30 C 6.921835 2.342385 3.607842 4.795043 4.651306 31 C 5.598010 1.354938 4.065016 3.684364 3.641976 32 H 8.062077 6.896023 6.635624 4.773019 3.124954 33 H 6.769763 3.354442 4.881354 4.250803 2.133451 34 H 4.132130 4.782632 5.735368 0.973935 3.229597 35 H 2.847951 2.274833 6.229784 3.357117 4.116292 36 H 2.454289 7.226799 10.619347 6.050450 6.861514 37 H 4.432638 8.681728 11.345439 6.559158 7.245931 38 H 6.777958 10.755488 12.654106 7.956341 8.735956 39 H 7.115134 9.725985 9.761187 5.784339 7.439334 40 H 4.914732 7.361709 7.994531 3.630718 5.624704 41 H 6.572045 4.511423 2.587431 2.246501 3.717435 42 H 8.876336 4.501173 2.595682 5.986467 6.034180 43 H 7.360538 2.554939 4.506249 5.764466 5.385235 44 H 4.132614 2.332604 6.142776 3.360188 2.075691 45 H 3.539668 3.866571 6.737627 2.711289 2.044937 46 H 4.209252 4.652925 5.517708 2.613208 5.167149 47 H 3.468020 4.386201 6.609963 3.937022 5.954479 48 H 4.613104 3.476630 4.914465 3.345843 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466279 6.425748 0.000000 9 N 9.121839 11.215983 7.624803 0.000000 10 C 1.319993 1.359450 5.751705 9.905470 0.000000 11 C 2.203585 1.321106 5.646263 11.277117 2.087858 12 C 2.437072 3.601743 3.345022 9.963098 3.473958 13 C 3.301823 4.374566 2.956513 9.969776 4.273074 14 C 4.629203 5.867724 2.474661 10.037610 5.725437 15 C 5.747581 6.877163 3.182670 10.375785 6.759744 16 C 4.751674 6.433600 1.302750 8.885379 6.010563 17 C 6.074901 8.066735 2.305095 7.760355 7.393104 18 C 5.271908 7.377775 1.379617 6.862356 6.578153 19 C 8.198779 10.349520 6.482543 1.159762 9.067783 20 C 5.635723 7.863679 2.463307 5.387723 6.864551 21 C 6.519817 8.772164 3.726308 4.831174 7.710762 22 C 7.227558 9.482822 4.871050 3.508569 8.311812 23 C 7.152999 9.366022 5.079812 2.595337 8.141827 24 C 6.354187 8.517666 4.247543 3.509687 7.340447 25 C 5.544556 7.727453 2.868405 4.832472 6.661405 26 C 3.999082 4.278362 4.421816 11.311930 4.595123 27 C 4.340806 4.331380 5.189450 11.487453 4.671027 28 C 5.404101 4.863817 6.540562 12.802484 5.484775 29 C 6.097792 5.325619 7.210181 13.886393 6.163884 30 C 5.860446 5.278692 6.682694 13.750764 6.106330 31 C 4.879512 4.774119 5.351740 12.528662 5.370911 32 H 2.099124 2.151191 6.384302 9.621869 1.080776 33 H 3.231720 2.148380 6.121982 12.214858 3.147492 34 H 3.256527 5.001552 1.932126 8.131658 4.376006 35 H 5.106175 6.103949 3.316628 10.931509 6.142497 36 H 6.946006 8.964573 3.347760 7.718099 8.253387 37 H 6.884471 9.092604 4.065611 5.634827 8.101362 38 H 8.045744 10.285275 5.828034 3.490534 9.100088 39 H 6.616495 8.665102 4.887759 3.492546 7.479829 40 H 5.157646 7.224526 2.525029 5.646185 6.244753 41 H 4.131921 4.405604 4.940067 10.687203 4.474623 42 H 7.034236 6.032970 8.284960 14.889170 6.972357 43 H 6.659175 5.958230 7.441029 14.659755 6.880460 44 H 3.261385 3.970541 4.038113 10.876869 4.124676 45 H 2.518823 4.195167 2.735919 9.114862 3.753234 46 H 5.642684 6.904485 3.002812 9.652513 6.638741 47 H 6.654666 7.874613 3.486487 10.575528 7.730427 48 H 6.076213 6.861437 4.185282 11.332514 6.939943 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344111 1.553577 0.000000 14 C 4.760927 2.549608 1.563918 0.000000 15 C 5.838079 3.921390 2.560045 1.535504 0.000000 16 C 5.441903 2.967720 2.521316 1.506431 2.487557 17 C 7.219204 4.774208 4.810585 3.917155 4.684436 18 C 6.664590 4.354531 4.256959 3.669097 4.360135 19 C 10.323015 8.892308 8.891035 8.910289 9.277727 20 C 7.366815 5.318009 5.262199 4.931704 5.495544 21 C 8.335779 6.337910 6.492816 6.137824 6.787525 22 C 9.205743 7.409724 7.555117 7.334369 7.902881 23 C 9.208267 7.603552 7.589333 7.528758 7.943033 24 C 8.340338 6.779539 6.571181 6.589632 6.879546 25 C 7.376775 5.594058 5.323356 5.230149 5.568472 26 C 3.218075 2.512288 1.526221 2.538055 3.003930 27 C 3.600945 3.567152 2.532942 3.629293 3.682715 28 C 4.234257 4.701985 3.806365 4.779171 4.685942 29 C 4.540729 5.063708 4.350781 5.133812 5.127421 30 C 4.237570 4.383093 3.849032 4.427693 4.660359 31 C 3.580684 3.107858 2.563035 3.125060 3.626170 32 H 3.131378 4.460436 5.201291 6.634623 7.614166 33 H 1.080493 2.855934 3.535326 4.813852 5.836625 34 H 4.362641 2.651984 1.924585 2.492042 3.080524 35 H 4.876600 2.751088 2.166612 1.092193 2.154733 36 H 8.143534 5.732293 5.869618 4.953863 5.684367 37 H 8.574739 6.486788 6.781587 6.303530 7.067467 38 H 10.033837 8.262162 8.511583 8.263924 8.883473 39 H 8.593076 7.242935 6.916086 7.065039 7.216724 40 H 6.843458 5.128114 4.620060 4.608404 4.789612 41 H 3.903541 3.806573 2.724850 3.871195 3.833388 42 H 5.364314 6.108237 5.433625 6.185570 6.095493 43 H 4.894787 5.066185 4.698286 5.102183 5.373528 44 H 2.736721 1.090445 2.190122 2.809627 4.228240 45 H 3.309678 1.090355 2.180556 2.760710 4.197412 46 H 6.018470 4.219264 2.780639 2.169147 1.091988 47 H 6.795577 4.715997 3.511012 2.171889 1.092396 48 H 5.800412 4.242644 2.824535 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735253 6.613942 5.702598 0.000000 20 C 3.596534 2.537558 1.474720 4.227962 0.000000 21 C 4.717022 3.034927 2.503582 3.719740 1.400147 22 C 5.972975 4.411734 3.775513 2.453606 2.420844 23 C 6.316618 5.202926 4.267031 1.435575 2.792387 24 C 5.538277 4.939197 3.764729 2.454093 2.420861 25 C 4.155599 3.756532 2.486782 3.720524 1.399736 26 C 3.866617 6.243178 5.749483 10.262238 6.751160 27 C 4.882604 7.241880 6.556931 10.503479 7.366939 28 C 6.138326 8.535599 7.910955 11.839764 8.748542 29 C 6.585647 8.991120 8.552284 12.884167 9.541130 30 C 5.873826 8.213047 7.955470 12.697131 9.080786 31 C 4.527284 6.847151 6.598105 11.453719 7.747829 32 H 6.805518 8.009963 7.106792 8.879410 7.184019 33 H 5.698572 7.610973 7.192386 11.229766 8.046710 34 H 2.457994 4.200518 3.180663 7.074617 3.776402 35 H 2.119984 4.266780 4.328939 9.790767 5.699072 36 H 3.489965 1.079757 2.208546 6.611142 2.939760 37 H 4.822925 2.753657 2.729099 4.584930 2.160949 38 H 6.859836 5.077514 4.648855 2.674876 3.403760 39 H 6.179772 5.875619 4.633395 2.675719 3.403880 40 H 3.777953 4.022723 2.686193 4.594122 2.150691 41 H 4.904753 7.145192 6.286110 9.746315 6.909135 42 H 7.650923 10.058973 9.630198 13.903054 10.613127 43 H 6.517110 8.771360 8.654341 13.588142 9.854689 44 H 3.358103 5.097085 4.952378 9.789569 6.060389 45 H 2.577493 3.928713 3.507313 8.031040 4.422314 46 H 2.771910 4.807059 4.203494 8.591529 5.103893 47 H 2.697658 4.501469 4.416757 9.467809 5.611426 48 H 3.440310 5.716734 5.412952 10.250673 6.539056 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414114 2.788947 2.407746 1.386147 0.000000 26 C 8.007196 9.044280 9.000859 7.907665 6.704998 27 C 8.681525 9.584457 9.342061 8.136452 7.060606 28 C 10.064734 10.967876 10.702887 9.477241 8.425680 29 C 10.819725 11.822540 11.684528 10.514441 9.381429 30 C 10.294130 11.397375 11.421875 10.345888 9.123415 31 C 8.937384 10.064961 10.149434 9.123940 7.869172 32 H 7.940641 8.373282 8.098137 7.350411 6.863158 33 H 9.044906 10.002122 10.062684 9.176366 8.129668 34 H 5.095218 5.981315 5.821088 4.711770 3.530201 35 H 6.793316 8.061527 8.386153 7.534939 6.162560 36 H 2.942463 4.261712 5.272144 5.280902 4.280841 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147062 1.083879 2.157190 3.407919 3.872798 39 H 3.872793 3.408039 2.156644 1.083982 2.147728 40 H 3.395353 3.872500 3.390965 2.142656 1.083569 41 H 8.242456 9.030475 8.656117 7.397770 6.423729 42 H 11.897790 12.889496 12.723555 11.533868 10.422729 43 H 11.020918 12.176327 12.284274 11.254718 9.999537 44 H 6.997766 8.150174 8.470744 7.718412 6.494124 45 H 5.340772 6.428822 6.725058 6.024353 4.851004 46 H 6.462641 7.449653 7.320059 6.160149 4.928737 47 H 6.816842 7.974110 8.116860 7.144090 5.827911 48 H 7.844602 8.946753 8.938873 7.825387 6.543248 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720685 2.393949 1.384266 32 H 5.566466 5.501291 6.282349 7.051051 7.103062 33 H 3.044332 3.530607 3.905553 3.892631 3.446265 34 H 3.196982 3.608852 4.993297 5.876875 5.635210 35 H 2.757777 4.039491 4.998061 5.054811 4.098666 36 H 7.296754 8.317017 9.605664 10.030731 9.208130 37 H 8.305085 9.120040 10.488738 11.129246 10.479345 38 H 10.015570 10.600518 11.984768 12.809248 12.338361 39 H 8.135264 8.179748 9.467682 10.597781 10.570774 40 H 5.900493 6.141363 7.484811 8.489578 8.322613 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377561 2.162368 1.083405 44 H 2.750513 3.990043 4.925188 4.984093 4.055950 45 H 3.461275 4.469463 5.690255 6.121067 5.430030 46 H 3.332319 3.678542 4.771516 5.477285 5.249526 47 H 4.010722 4.743400 5.667710 5.991363 5.427285 48 H 2.669065 3.205871 3.957424 4.272398 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408703 0.000000 33 H 2.985951 4.162233 0.000000 34 H 4.435169 5.011729 4.928149 0.000000 35 H 2.823038 7.125891 4.723291 3.494282 0.000000 36 H 7.844649 8.822952 8.540708 5.240516 5.211911 37 H 9.100592 8.398256 9.218026 5.625596 6.805895 38 H 10.991389 9.119154 10.834697 7.001995 8.928471 39 H 9.425115 7.398968 9.454982 4.997809 8.072660 40 H 7.126258 6.511655 7.555803 2.755347 5.623739 41 H 3.366938 5.159976 4.110154 3.168629 4.522098 42 H 3.386794 7.810797 4.654719 6.930188 6.062228 43 H 2.135497 7.896176 3.966735 6.556836 4.571287 44 H 2.819283 5.160294 2.701199 3.632108 2.565256 45 H 4.112932 4.601894 3.798871 2.537848 3.069245 46 H 4.259588 7.385516 6.174116 2.651955 3.061314 47 H 4.434035 8.583985 6.759041 3.894338 2.513404 48 H 3.078332 7.834908 5.639180 3.746456 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726988 2.457852 0.000000 39 H 6.291339 4.956957 4.302713 0.000000 40 H 4.746940 4.297682 4.956359 2.472531 0.000000 41 H 8.220927 8.792518 10.068844 7.338543 5.459763 42 H 11.094684 12.212329 13.880683 11.576518 9.511211 43 H 9.717308 11.122347 13.085492 11.532078 9.240359 44 H 5.987335 7.000826 8.946556 8.243066 6.075988 45 H 4.834390 5.445765 7.240994 6.599202 4.560172 46 H 5.817983 6.900190 8.476779 6.381379 4.041126 47 H 5.393483 7.007547 8.908215 7.555081 5.156895 48 H 6.714559 8.126168 9.937397 8.086629 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518974 0.000000 44 H 4.472670 5.980953 4.535900 0.000000 45 H 4.538781 7.176193 6.086162 1.772239 0.000000 46 H 3.517990 6.437401 6.084118 4.762105 4.409452 47 H 4.912098 6.911098 6.007967 4.909486 4.851864 48 H 3.563571 5.173862 4.576158 4.425158 4.755288 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729810 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5152848394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4728302872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000036 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3663 3567. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000567 0.000001729 0.000001099 2 9 0.000000410 0.000001746 0.000001117 3 9 -0.000001123 -0.000000348 -0.000000619 4 8 -0.000000168 -0.000000175 -0.000000862 5 7 0.000001072 -0.000001080 0.000000358 6 7 0.000001379 -0.000001033 -0.000001084 7 7 0.000003174 -0.000001388 0.000000047 8 7 -0.000000306 -0.000000228 0.000000289 9 7 0.000000625 -0.000003443 -0.000001148 10 6 0.000001583 -0.000000841 -0.000000182 11 6 0.000001477 -0.000000474 0.000000721 12 6 0.000001048 0.000000811 0.000000764 13 6 0.000000181 0.000000418 0.000000635 14 6 -0.000000964 0.000001306 0.000000365 15 6 -0.000001449 0.000001171 0.000000355 16 6 0.000000029 0.000000865 0.000000835 17 6 0.000000533 0.000000843 0.000000328 18 6 -0.000000130 0.000000751 -0.000000020 19 6 -0.000000741 -0.000002228 -0.000002133 20 6 -0.000000050 -0.000000225 -0.000000212 21 6 0.000000152 -0.000000312 -0.000000124 22 6 0.000000220 -0.000001194 -0.000000097 23 6 -0.000000251 -0.000001694 -0.000001117 24 6 -0.000000118 -0.000001869 -0.000001757 25 6 -0.000000361 -0.000001193 -0.000000982 26 6 -0.000000461 0.000000672 0.000000325 27 6 -0.000000681 0.000000198 -0.000000089 28 6 -0.000000557 0.000000335 -0.000000174 29 6 -0.000000951 0.000000758 0.000000344 30 6 -0.000000519 0.000001541 0.000000891 31 6 0.000000075 0.000001327 0.000000641 32 1 0.000001874 -0.000002269 -0.000000765 33 1 0.000001059 0.000000182 0.000000165 34 1 -0.000000539 -0.000000412 -0.000000070 35 1 -0.000000074 0.000001665 0.000000960 36 1 0.000000203 0.000001175 0.000000826 37 1 0.000000779 -0.000000174 0.000000117 38 1 0.000000628 -0.000001308 -0.000000565 39 1 -0.000000984 -0.000002130 -0.000001572 40 1 -0.000000832 -0.000001011 -0.000000696 41 1 -0.000000904 -0.000000409 -0.000000603 42 1 -0.000000753 0.000001035 0.000000247 43 1 0.000000050 0.000001965 0.000001212 44 1 0.000001257 0.000000572 0.000000976 45 1 0.000000824 0.000000215 0.000000299 46 1 -0.000001685 0.000000613 -0.000000038 47 1 -0.000001734 0.000001945 0.000000565 48 1 -0.000001728 0.000001599 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001151 RMS 0.000000192 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -6.59D-10 DEPred=-7.74D-10 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00078 0.00234 0.00299 0.00544 0.00598 Eigenvalues --- 0.00659 0.00852 0.00937 0.01088 0.01512 Eigenvalues --- 0.01615 0.01842 0.01885 0.01999 0.02009 Eigenvalues --- 0.02132 0.02151 0.02164 0.02184 0.02198 Eigenvalues --- 0.02211 0.02230 0.02242 0.02247 0.02256 Eigenvalues --- 0.02288 0.02309 0.02366 0.02382 0.02503 Eigenvalues --- 0.02716 0.03025 0.03532 0.04254 0.04568 Eigenvalues --- 0.04884 0.05193 0.05230 0.05356 0.05510 Eigenvalues --- 0.05588 0.05961 0.06094 0.06953 0.07545 Eigenvalues --- 0.07951 0.08185 0.08771 0.08917 0.11867 Eigenvalues --- 0.12446 0.13119 0.13564 0.14133 0.15052 Eigenvalues --- 0.15297 0.15684 0.15851 0.15889 0.15984 Eigenvalues --- 0.16013 0.16027 0.16125 0.16219 0.17533 Eigenvalues --- 0.18264 0.18732 0.19969 0.20776 0.21459 Eigenvalues --- 0.21787 0.22021 0.22340 0.22523 0.23048 Eigenvalues --- 0.23528 0.23585 0.24233 0.24522 0.24879 Eigenvalues --- 0.25025 0.25502 0.25689 0.26309 0.26947 Eigenvalues --- 0.28123 0.28911 0.29910 0.30608 0.31497 Eigenvalues --- 0.32364 0.33518 0.33625 0.33963 0.34473 Eigenvalues --- 0.34635 0.34771 0.35077 0.35256 0.35500 Eigenvalues --- 0.35514 0.35572 0.35602 0.35654 0.35689 Eigenvalues --- 0.35896 0.36206 0.36387 0.36621 0.37063 Eigenvalues --- 0.38225 0.38578 0.39886 0.41153 0.41783 Eigenvalues --- 0.42266 0.43135 0.44200 0.45129 0.45569 Eigenvalues --- 0.45917 0.46120 0.46617 0.47302 0.48076 Eigenvalues --- 0.48433 0.48925 0.49298 0.50505 0.50854 Eigenvalues --- 0.52655 0.53051 0.55045 0.55647 0.60007 Eigenvalues --- 0.62221 0.65997 1.19238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.67455671D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31383 0.02719 0.46113 0.06828 0.12957 Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 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 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.578906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992640 7.926912 6.675406 2 9 0 -2.010938 10.811178 2.836172 3 9 0 2.407375 9.475250 -0.004003 4 8 0 1.072995 8.393955 4.466406 5 7 0 1.118369 11.166376 5.086329 6 7 0 2.147536 10.903047 5.923050 7 7 0 2.707747 12.541136 4.468037 8 7 0 -0.510720 7.358347 6.485580 9 7 0 3.788675 4.283589 11.980923 10 6 0 3.071632 11.751964 5.513454 11 6 0 1.472787 12.138218 4.227510 12 6 0 -0.105095 10.395468 5.143748 13 6 0 -0.064965 9.168849 4.191172 14 6 0 -1.364900 8.318065 4.370567 15 6 0 -1.372030 7.102545 3.432359 16 6 0 -1.498451 7.858402 5.798927 17 6 0 -2.208907 7.236088 8.039505 18 6 0 -0.890433 7.007947 7.764790 19 6 0 2.997612 4.746225 11.270123 20 6 0 0.110236 6.430659 8.681416 21 6 0 -0.108034 6.400611 10.064120 22 6 0 0.832970 5.846039 10.916669 23 6 0 2.017745 5.318317 10.390660 24 6 0 2.251684 5.350994 9.011708 25 6 0 1.301305 5.904384 8.167941 26 6 0 0.060005 9.653283 2.749278 27 6 0 1.185377 9.328210 1.994116 28 6 0 1.309396 9.803612 0.698803 29 6 0 0.347724 10.603856 0.104640 30 6 0 -0.780655 10.934458 0.846706 31 6 0 -0.902957 10.458235 2.140709 32 1 0 4.040303 11.808220 5.989467 33 1 0 0.808810 12.516347 3.463559 34 1 0 0.910385 7.951869 5.318853 35 1 0 -2.220232 8.954796 4.134210 36 1 0 -2.757273 7.022431 8.944778 37 1 0 -1.011228 6.828249 10.485286 38 1 0 0.658495 5.828190 11.986265 39 1 0 3.170740 4.942631 8.607239 40 1 0 1.476434 5.926232 7.098842 41 1 0 1.959890 8.709342 2.426623 42 1 0 0.479585 10.958417 -0.910318 43 1 0 -1.564980 11.557349 0.433659 44 1 0 -0.945216 11.045676 4.897788 45 1 0 -0.212625 10.060263 6.175712 46 1 0 -0.491517 6.482567 3.613368 47 1 0 -2.267476 6.499468 3.599097 48 1 0 -1.363904 7.424740 2.388710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901270 0.000000 3 F 8.727658 5.419667 0.000000 4 O 4.650505 4.243969 4.788979 0.000000 5 N 5.469889 3.870651 5.516605 2.841247 0.000000 6 N 5.987055 5.179784 6.102137 3.093864 1.352268 7 N 7.658847 5.284102 5.430380 4.457749 2.190519 8 N 2.553278 5.243174 7.423695 2.767255 4.371832 9 N 9.349254 12.644026 13.133917 8.985432 10.101421 10 C 7.263370 5.821120 6.005580 4.045625 2.083407 11 C 6.608125 3.979095 5.086311 3.773116 1.344492 12 C 4.096053 3.021583 5.801608 2.419245 1.447225 13 C 4.035480 2.884455 4.879123 1.403983 2.488313 14 C 2.848652 2.997890 5.891179 2.440958 3.846012 15 C 3.717972 3.810197 5.632247 2.952141 5.045040 16 C 1.733640 4.214197 7.179392 2.945295 4.277644 17 C 1.718209 6.316259 9.540541 4.987843 5.936259 18 C 2.539789 6.325454 8.793023 4.081103 5.338724 19 C 8.192149 11.532595 12.240015 7.956170 9.109841 20 C 3.986312 7.606261 9.485930 4.748446 6.030588 21 C 4.704671 8.678559 10.823483 6.058271 6.999642 22 C 6.078951 9.901256 11.615120 6.939408 7.898121 23 C 6.761053 10.172124 11.201826 6.741579 7.946357 24 C 6.292582 9.280129 9.915481 5.595417 7.107156 25 C 4.975564 7.967142 8.986387 4.466705 6.100685 26 C 5.264359 2.374253 3.622485 2.358089 2.978488 27 C 6.429147 3.622801 2.346781 2.645312 3.597933 28 C 7.599295 4.075310 1.344365 4.029621 4.598261 29 C 7.842131 3.614904 2.351110 4.943145 5.072233 30 C 6.921846 2.342385 3.607843 4.795039 4.651288 31 C 5.598021 1.354939 4.065015 3.684359 3.641964 32 H 8.062093 6.896005 6.635577 4.773032 3.124951 33 H 6.769777 3.354429 4.881359 4.250836 2.133455 34 H 4.132125 4.782623 5.735370 0.973934 3.229610 35 H 2.847952 2.274832 6.229802 3.357118 4.116294 36 H 2.454289 7.226804 10.619350 6.050442 6.861524 37 H 4.432633 8.681710 11.345424 6.559141 7.245914 38 H 6.777953 10.755475 12.654096 7.956333 8.735950 39 H 7.115136 9.725988 9.761191 5.784347 7.439357 40 H 4.914737 7.361713 7.994535 3.630722 5.624725 41 H 6.572054 4.511421 2.587431 2.246501 3.717420 42 H 8.876349 4.501174 2.595683 5.986465 6.034158 43 H 7.360549 2.554939 4.506250 5.764462 5.385217 44 H 4.132621 2.332598 6.142773 3.360192 2.075692 45 H 3.539684 3.866566 6.737619 2.711296 2.044941 46 H 4.209255 4.652907 5.517707 2.613192 5.167147 47 H 3.468016 4.386195 6.609980 3.937011 5.954480 48 H 4.613103 3.476613 4.914490 3.345844 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466281 6.425753 0.000000 9 N 9.121863 11.216012 7.624810 0.000000 10 C 1.319993 1.359449 5.751708 9.905500 0.000000 11 C 2.203585 1.321106 5.646268 11.277142 2.087857 12 C 2.437067 3.601744 3.345018 9.963105 3.473954 13 C 3.301819 4.374575 2.956505 9.969781 4.273073 14 C 4.629205 5.867731 2.474664 10.037621 5.725440 15 C 5.747582 6.877171 3.182680 10.375805 6.759747 16 C 4.751683 6.433612 1.302750 8.885384 6.010572 17 C 6.074913 8.066746 2.305097 7.760349 7.393115 18 C 5.271913 7.377781 1.379616 6.862358 6.578158 19 C 8.198797 10.349542 6.482547 1.159763 9.067805 20 C 5.635728 7.863685 2.463308 5.387724 6.864556 21 C 6.519815 8.772161 3.726307 4.831176 7.710759 22 C 7.227562 9.482825 4.871050 3.508572 8.311816 23 C 7.153013 9.366038 5.079814 2.595340 8.141844 24 C 6.354207 8.517692 4.247548 3.509691 7.340470 25 C 5.544572 7.727473 2.868411 4.832475 6.661422 26 C 3.999065 4.278360 4.421811 11.311934 4.595109 27 C 4.340781 4.331372 5.189446 11.487457 4.671004 28 C 5.404071 4.863800 6.540560 12.802488 5.484744 29 C 6.097764 5.325598 7.210177 13.886397 6.163854 30 C 5.860423 5.278674 6.682689 13.750768 6.106306 31 C 4.879495 4.774109 5.351734 12.528666 5.370894 32 H 2.099123 2.151190 6.384302 9.621899 1.080776 33 H 3.231721 2.148384 6.121987 12.214883 3.147493 34 H 3.256539 5.001577 1.932112 8.131667 4.376023 35 H 5.106176 6.103954 3.316628 10.931516 6.142499 36 H 6.946019 8.964584 3.347760 7.718087 8.253400 37 H 6.884458 9.092587 4.065607 5.634829 8.101347 38 H 8.045744 10.285272 5.828034 3.490537 9.100088 39 H 6.616523 8.665138 4.887767 3.492552 7.479862 40 H 5.157669 7.224556 2.525039 5.646189 6.244779 41 H 4.131894 4.405599 4.940064 10.687207 4.474599 42 H 7.034205 6.032943 8.284957 14.889174 6.972322 43 H 6.659151 5.958208 7.441023 14.659758 6.880433 44 H 3.261383 3.970544 4.038102 10.876872 4.124676 45 H 2.518825 4.195170 2.735915 9.114869 3.753235 46 H 5.642683 6.904491 3.002826 9.652540 6.638742 47 H 6.654667 7.874620 3.486495 10.575542 7.730430 48 H 6.076215 6.861447 4.185293 11.332539 6.939947 11 12 13 14 15 11 C 0.000000 12 C 2.523169 0.000000 13 C 3.344122 1.553579 0.000000 14 C 4.760934 2.549611 1.563919 0.000000 15 C 5.838086 3.921392 2.560044 1.535505 0.000000 16 C 5.441914 2.967727 2.521315 1.506433 2.487559 17 C 7.219214 4.774213 4.810584 3.917158 4.684442 18 C 6.664595 4.354528 4.256952 3.669098 4.360143 19 C 10.323034 8.892311 8.891036 8.910298 9.277745 20 C 7.366820 5.318004 5.262192 4.931708 5.495556 21 C 8.335774 6.337898 6.492805 6.137824 6.787537 22 C 9.205744 7.409716 7.555109 7.334371 7.902895 23 C 9.208281 7.603551 7.589330 7.528764 7.943047 24 C 8.340361 6.779545 6.571183 6.589642 6.879562 25 C 7.376794 5.594063 5.323356 5.230158 5.568487 26 C 3.218078 2.512287 1.526221 2.538058 3.003928 27 C 3.600944 3.567147 2.532944 3.629301 3.682724 28 C 4.234248 4.701980 3.806367 4.779179 4.685950 29 C 4.540715 5.063703 4.350782 5.133815 5.127421 30 C 4.237556 4.383088 3.849031 4.427691 4.660352 31 C 3.580676 3.107856 2.563034 3.125057 3.626161 32 H 3.131378 4.460430 5.201286 6.634624 7.614166 33 H 1.080495 2.855939 3.535342 4.813859 5.836633 34 H 4.362664 2.651987 1.924581 2.492040 3.080524 35 H 4.876604 2.751092 2.166619 1.092192 2.154733 36 H 8.143544 5.732299 5.869617 4.953865 5.684372 37 H 8.574722 6.486767 6.781570 6.303524 7.067475 38 H 10.033832 8.262151 8.511573 8.263925 8.883486 39 H 8.593109 7.242948 6.916094 7.065053 7.216743 40 H 6.843488 5.128128 4.620067 4.608419 4.789630 41 H 3.903543 3.806567 2.724851 3.871207 3.833404 42 H 5.364295 6.108230 5.433625 6.185574 6.095495 43 H 4.894767 5.066179 4.698284 5.102179 5.373519 44 H 2.736724 1.090445 2.190121 2.809619 4.228231 45 H 3.309682 1.090355 2.180556 2.760713 4.197416 46 H 6.018475 4.219263 2.780631 2.169148 1.091989 47 H 6.795584 4.715999 3.511011 2.171890 1.092396 48 H 5.800420 4.242648 2.824540 2.173888 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613936 5.702599 0.000000 20 C 3.596534 2.537556 1.474721 4.227962 0.000000 21 C 4.717020 3.034923 2.503582 3.719741 1.400149 22 C 5.972973 4.411727 3.775512 2.453608 2.420844 23 C 6.316619 5.202919 4.267030 1.435578 2.792385 24 C 5.538281 4.939194 3.764731 2.454097 2.420861 25 C 4.155603 3.756530 2.486784 3.720527 1.399738 26 C 3.866619 6.243179 5.749477 10.262239 6.751154 27 C 4.882607 7.241882 6.556926 10.503479 7.366933 28 C 6.138331 8.535604 7.910952 11.839765 8.748537 29 C 6.585650 8.991124 8.552280 12.884167 9.541124 30 C 5.873828 8.213051 7.955465 12.697131 9.080780 31 C 4.527285 6.847154 6.598100 11.453719 7.747823 32 H 6.805524 8.009973 7.106796 8.879432 7.184022 33 H 5.698583 7.610980 7.192390 11.229785 8.046715 34 H 2.457986 4.200508 3.180651 7.074622 3.776393 35 H 2.119984 4.266780 4.328937 9.790772 5.699072 36 H 3.489966 1.079757 2.208546 6.611130 2.939755 37 H 4.822920 2.753654 2.729099 4.584931 2.160951 38 H 6.859834 5.077508 4.648855 2.674879 3.403761 39 H 6.179779 5.875617 4.633398 2.675724 3.403882 40 H 3.777962 4.022724 2.686197 4.594125 2.150694 41 H 4.904758 7.145193 6.286104 9.746314 6.909127 42 H 7.650927 10.058978 9.630195 13.903054 10.613122 43 H 6.517111 8.771364 8.654337 13.588142 9.854683 44 H 3.358101 5.097084 4.952369 9.789567 6.060379 45 H 2.577501 3.928719 3.507311 8.031043 4.422309 46 H 2.771914 4.807069 4.203506 8.591554 5.103911 47 H 2.697657 4.501473 4.416763 9.467822 5.611436 48 H 3.440313 5.716739 5.412959 10.250695 6.539069 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407681 1.399595 0.000000 24 C 2.788824 2.426251 1.399037 0.000000 25 C 2.414119 2.788951 2.407746 1.386147 0.000000 26 C 8.007186 9.044272 9.000855 7.907665 6.704996 27 C 8.681515 9.584449 9.342056 8.136452 7.060605 28 C 10.064725 10.967869 10.702883 9.477241 8.425679 29 C 10.819715 11.822532 11.684524 10.514442 9.381428 30 C 10.294120 11.397366 11.421871 10.345888 9.123414 31 C 8.937374 10.064953 10.149431 9.123940 7.869171 32 H 7.940638 8.373286 8.098153 7.350433 6.863173 33 H 9.044901 10.002122 10.062697 9.176389 8.129687 34 H 5.095207 5.981309 5.821088 4.711774 3.530201 35 H 6.793311 8.061524 8.386155 7.534946 6.162566 36 H 2.942457 4.261702 5.272132 5.280893 4.280836 37 H 1.084442 2.133517 3.385783 3.873023 3.401679 38 H 2.147062 1.083880 2.157195 3.407926 3.872804 39 H 3.872799 3.408047 2.156647 1.083983 2.147729 40 H 3.395357 3.872503 3.390965 2.142654 1.083569 41 H 8.242445 9.030467 8.656112 7.397769 6.423726 42 H 11.897780 12.889489 12.723551 11.533868 10.422728 43 H 11.020908 12.176318 12.284270 11.254718 9.999536 44 H 6.997749 8.150160 8.470739 7.718414 6.494124 45 H 5.340760 6.428813 6.725057 6.024360 4.851010 46 H 6.462661 7.449675 7.320080 6.160169 4.928757 47 H 6.816853 7.974121 8.116869 7.144099 5.827921 48 H 7.844614 8.946767 8.938891 7.825407 6.543266 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385361 0.000000 29 C 2.824975 2.428798 1.385004 0.000000 30 C 2.442929 2.786013 2.380967 1.390395 0.000000 31 C 1.394847 2.378988 2.720686 2.393948 1.384265 32 H 5.566449 5.501261 6.282311 7.051015 7.103034 33 H 3.044346 3.530621 3.905559 3.892629 3.446258 34 H 3.196978 3.608852 4.993298 5.876874 5.635206 35 H 2.757789 4.039507 4.998078 5.054823 4.098674 36 H 7.296757 8.317019 9.605669 10.030736 9.208135 37 H 8.305069 9.120024 10.488724 11.129230 10.479329 38 H 10.015561 10.600508 11.984759 12.809238 12.338351 39 H 8.135270 8.179753 9.467687 10.597787 10.570780 40 H 5.900499 6.141367 7.484816 8.489583 8.322619 41 H 2.145855 1.081633 2.146143 3.402921 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377563 2.162369 1.083405 44 H 2.750513 3.990041 4.925187 4.984091 4.055948 45 H 3.461272 4.469458 5.690250 6.121062 5.430026 46 H 3.332306 3.678536 4.771510 5.477273 5.249509 47 H 4.010724 4.743410 5.667723 5.991369 5.427285 48 H 2.669069 3.205891 3.957442 4.272403 3.877638 31 32 33 34 35 31 C 0.000000 32 H 6.408683 0.000000 33 H 2.985951 4.162235 0.000000 34 H 4.435164 5.011742 4.928173 0.000000 35 H 2.823046 7.125890 4.723295 3.494281 0.000000 36 H 7.844654 8.822964 8.540716 5.240506 5.211911 37 H 9.100576 8.398242 9.218006 5.625579 6.805884 38 H 10.991379 9.119154 10.834692 7.001989 8.928466 39 H 9.425121 7.398999 9.455016 4.997820 8.072672 40 H 7.126264 6.511676 7.555833 2.755354 5.623752 41 H 3.366937 5.159943 4.110171 3.168631 4.522115 42 H 3.386793 7.810756 4.654711 6.930187 6.062241 43 H 2.135497 7.896146 3.966718 6.556831 4.571293 44 H 2.819283 5.160294 2.701201 3.632106 2.565248 45 H 4.112929 4.601895 3.798874 2.537850 3.069247 46 H 4.259570 7.385514 6.174122 2.651953 3.061314 47 H 4.434032 8.583985 6.759048 3.894333 2.513406 48 H 3.078322 7.834909 5.639189 3.746464 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726978 2.457851 0.000000 39 H 6.291331 4.956962 4.302721 0.000000 40 H 4.746937 4.297686 4.956364 2.472530 0.000000 41 H 8.220927 8.792502 10.068834 7.338548 5.459767 42 H 11.094691 12.212313 13.880673 11.576523 9.511216 43 H 9.717314 11.122330 13.085481 11.532083 9.240365 44 H 5.987336 7.000799 8.946539 8.243075 6.075997 45 H 4.834397 5.445743 7.240982 6.599215 4.560187 46 H 5.817993 6.900207 8.476801 6.381401 4.041147 47 H 5.393487 7.007557 8.908227 7.555093 5.156906 48 H 6.714564 8.126175 9.937411 8.086653 5.700736 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472667 5.980950 4.535897 0.000000 45 H 4.538774 7.176186 6.086156 1.772235 0.000000 46 H 3.517994 6.437391 6.084100 4.762094 4.409455 47 H 4.912114 6.911106 6.007966 4.909478 4.851868 48 H 3.563600 5.173868 4.576146 4.425150 4.755293 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729810 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5150222538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4725676974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000029 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3671 3510. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 0.000001803 0.000000599 2 9 0.000000180 0.000001671 0.000000623 3 9 -0.000000451 -0.000000521 -0.000001129 4 8 0.000000418 0.000001047 -0.000000349 5 7 -0.000000264 0.000001245 -0.000000704 6 7 0.000002836 -0.000002055 -0.000000356 7 7 0.000001566 -0.000001830 -0.000000740 8 7 -0.000001458 -0.000000226 -0.000000318 9 7 -0.000000735 -0.000002134 -0.000002505 10 6 0.000002809 -0.000000615 0.000000589 11 6 0.000001144 -0.000001390 0.000000791 12 6 0.000000531 -0.000001402 -0.000000163 13 6 -0.000000960 0.000001273 -0.000000823 14 6 -0.000000456 0.000000120 0.000001185 15 6 -0.000001033 0.000001205 0.000000454 16 6 -0.000000534 0.000001627 0.000000535 17 6 0.000000344 0.000000976 -0.000000626 18 6 0.000000687 0.000000193 0.000001747 19 6 -0.000000410 -0.000003354 -0.000001856 20 6 0.000000176 -0.000000303 -0.000000522 21 6 0.000000682 -0.000000462 -0.000001589 22 6 0.000002713 -0.000002409 -0.000000893 23 6 -0.000000467 -0.000001069 -0.000000452 24 6 -0.000000111 -0.000001732 0.000000544 25 6 -0.000001791 -0.000000897 -0.000000024 26 6 -0.000000478 0.000000665 0.000000267 27 6 -0.000000293 0.000000163 -0.000000631 28 6 -0.000002590 0.000000855 0.000000901 29 6 0.000000127 0.000000403 0.000000437 30 6 -0.000000337 0.000001652 0.000000605 31 6 -0.000000378 0.000001803 0.000001316 32 1 0.000002055 -0.000002024 -0.000000585 33 1 0.000001903 -0.000000280 0.000001063 34 1 -0.000000232 -0.000000967 0.000000647 35 1 0.000000184 0.000002080 0.000000825 36 1 0.000000109 0.000001064 0.000001056 37 1 0.000000318 -0.000000162 0.000000040 38 1 0.000000936 -0.000001421 -0.000001083 39 1 -0.000001487 -0.000001912 -0.000001184 40 1 -0.000001056 -0.000000797 -0.000001081 41 1 -0.000000974 -0.000000481 -0.000000675 42 1 -0.000000905 0.000000942 0.000000296 43 1 0.000000009 0.000001880 0.000001114 44 1 0.000001296 0.000001132 0.000000586 45 1 0.000001501 0.000000391 0.000000840 46 1 -0.000002138 0.000000811 -0.000000132 47 1 -0.000001969 0.000001740 0.000000658 48 1 -0.000001650 0.000001702 0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003354 RMS 0.000001193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002365 RMS 0.000000452 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 2.73D-10 DEPred=-2.58D-11 R=-1.06D+01 Trust test=-1.06D+01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00187 0.00266 0.00405 0.00496 0.00572 Eigenvalues --- 0.00825 0.00845 0.00947 0.01324 0.01580 Eigenvalues --- 0.01623 0.01878 0.01950 0.01992 0.02089 Eigenvalues --- 0.02120 0.02160 0.02164 0.02183 0.02200 Eigenvalues --- 0.02206 0.02228 0.02250 0.02258 0.02261 Eigenvalues --- 0.02324 0.02342 0.02352 0.02448 0.02532 Eigenvalues --- 0.02745 0.03301 0.03492 0.04349 0.04649 Eigenvalues --- 0.04921 0.05074 0.05348 0.05458 0.05521 Eigenvalues --- 0.05686 0.05909 0.06086 0.07091 0.07266 Eigenvalues --- 0.07931 0.08394 0.08842 0.09106 0.11781 Eigenvalues --- 0.12403 0.13463 0.14294 0.14639 0.15004 Eigenvalues --- 0.15307 0.15666 0.15869 0.15952 0.15978 Eigenvalues --- 0.16009 0.16026 0.16146 0.16437 0.17690 Eigenvalues --- 0.18412 0.19096 0.19887 0.21366 0.21689 Eigenvalues --- 0.21889 0.22155 0.22578 0.22722 0.22967 Eigenvalues --- 0.23610 0.23669 0.24244 0.24565 0.24893 Eigenvalues --- 0.25017 0.25721 0.25818 0.26454 0.28090 Eigenvalues --- 0.28875 0.29399 0.29472 0.31156 0.31894 Eigenvalues --- 0.32635 0.33514 0.33629 0.33981 0.34481 Eigenvalues --- 0.34587 0.34820 0.35074 0.35137 0.35499 Eigenvalues --- 0.35527 0.35555 0.35593 0.35645 0.35691 Eigenvalues --- 0.35784 0.36109 0.36247 0.36758 0.36887 Eigenvalues --- 0.37681 0.38519 0.39478 0.40678 0.41855 Eigenvalues --- 0.42321 0.42961 0.44345 0.45281 0.45705 Eigenvalues --- 0.46146 0.46316 0.46932 0.47382 0.47879 Eigenvalues --- 0.48376 0.48447 0.49721 0.50218 0.51174 Eigenvalues --- 0.52413 0.53172 0.53727 0.55476 0.60221 Eigenvalues --- 0.62323 0.67172 1.25274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-1.01580013D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06015 0.23596 0.02855 0.57725 0.09809 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.277987D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.926922 6.675401 2 9 0 -2.010947 10.811181 2.836165 3 9 0 2.407365 9.475249 -0.004013 4 8 0 1.073005 8.393971 4.466407 5 7 0 1.118368 11.166374 5.086337 6 7 0 2.147539 10.903038 5.923055 7 7 0 2.707752 12.541125 4.468041 8 7 0 -0.510718 7.358339 6.485578 9 7 0 3.788680 4.283606 11.980929 10 6 0 3.071636 11.751955 5.513460 11 6 0 1.472790 12.138211 4.227518 12 6 0 -0.105098 10.395468 5.143749 13 6 0 -0.064963 9.168854 4.191169 14 6 0 -1.364891 8.318063 4.370567 15 6 0 -1.372022 7.102543 3.432360 16 6 0 -1.498444 7.858404 5.798927 17 6 0 -2.208907 7.236089 8.039499 18 6 0 -0.890432 7.007943 7.764789 19 6 0 2.997613 4.746233 11.270127 20 6 0 0.110234 6.430654 8.681416 21 6 0 -0.108035 6.400607 10.064119 22 6 0 0.832971 5.846038 10.916671 23 6 0 2.017746 5.318321 10.390666 24 6 0 2.251683 5.350993 9.011715 25 6 0 1.301302 5.904376 8.167946 26 6 0 0.060002 9.653291 2.749276 27 6 0 1.185373 9.328217 1.994111 28 6 0 1.309387 9.803615 0.698797 29 6 0 0.347715 10.603858 0.104634 30 6 0 -0.780662 10.934463 0.846701 31 6 0 -0.902962 10.458243 2.140707 32 1 0 4.040307 11.808211 5.989473 33 1 0 0.808813 12.516340 3.463568 34 1 0 0.910394 7.951878 5.318852 35 1 0 -2.220222 8.954796 4.134207 36 1 0 -2.757277 7.022434 8.944771 37 1 0 -1.011234 6.828239 10.485283 38 1 0 0.658494 5.828190 11.986266 39 1 0 3.170738 4.942628 8.607248 40 1 0 1.476431 5.926220 7.098846 41 1 0 1.959885 8.709346 2.426614 42 1 0 0.479572 10.958414 -0.910327 43 1 0 -1.564988 11.557351 0.433654 44 1 0 -0.945214 11.045681 4.897786 45 1 0 -0.212630 10.060264 6.175713 46 1 0 -0.491521 6.482553 3.613380 47 1 0 -2.267480 6.499479 3.599088 48 1 0 -1.363879 7.424740 2.388713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901265 0.000000 3 F 8.727650 5.419668 0.000000 4 O 4.650506 4.243979 4.788981 0.000000 5 N 5.469873 3.870666 5.516619 2.841231 0.000000 6 N 5.987041 5.179801 6.102149 3.093843 1.352271 7 N 7.658832 5.284113 5.430386 4.457722 2.190519 8 N 2.553277 5.243188 7.423699 2.767266 4.371833 9 N 9.349255 12.644034 13.133926 8.985434 10.101408 10 C 7.263357 5.821136 6.005594 4.045603 2.083410 11 C 6.608108 3.979108 5.086320 3.773093 1.344489 12 C 4.096039 3.021593 5.801614 2.419237 1.447226 13 C 4.035475 2.884463 4.879122 1.403984 2.488310 14 C 2.848648 2.997901 5.891175 2.440960 3.846008 15 C 3.717970 3.810205 5.632243 2.952151 5.045038 16 C 1.733639 4.214203 7.179390 2.945300 4.277635 17 C 1.718208 6.316261 9.540539 4.987847 5.936250 18 C 2.539791 6.325465 8.793029 4.081113 5.338720 19 C 8.192151 11.532606 12.240025 7.956175 9.109832 20 C 3.986314 7.606273 9.485939 4.748457 6.030586 21 C 4.704673 8.678569 10.823491 6.058278 6.999637 22 C 6.078955 9.901267 11.615129 6.939415 7.898115 23 C 6.761057 10.172137 11.201839 6.741587 7.946352 24 C 6.292585 9.280145 9.915497 5.595429 7.107155 25 C 4.975566 7.967158 8.986402 4.466720 6.100689 26 C 5.264352 2.374255 3.622487 2.358093 2.978492 27 C 6.429140 3.622802 2.346781 2.645315 3.597941 28 C 7.599287 4.075310 1.344366 4.029623 4.598273 29 C 7.842124 3.614904 2.351110 4.943148 5.072248 30 C 6.921840 2.342384 3.607843 4.795044 4.651302 31 C 5.598015 1.354938 4.065017 3.684365 3.641973 32 H 8.062082 6.896021 6.635592 4.773012 3.124954 33 H 6.769759 3.354438 4.881365 4.250813 2.133451 34 H 4.132127 4.782634 5.735370 0.973936 3.229598 35 H 2.847949 2.274835 6.229791 3.357116 4.116287 36 H 2.454288 7.226803 10.619349 6.050448 6.861514 37 H 4.432634 8.681720 11.345431 6.559149 7.245912 38 H 6.777956 10.755485 12.654105 7.956339 8.735944 39 H 7.115138 9.726005 9.761209 5.784359 7.439358 40 H 4.914737 7.361732 7.994551 3.630741 5.624733 41 H 6.572048 4.511424 2.587430 2.246503 3.717428 42 H 8.876340 4.501173 2.595683 5.986468 6.034177 43 H 7.360543 2.554938 4.506250 5.764467 5.385232 44 H 4.132614 2.332608 6.142774 3.360188 2.075690 45 H 3.539669 3.866575 6.737628 2.711294 2.044939 46 H 4.209244 4.652928 5.517726 2.613220 5.167159 47 H 3.468018 4.386186 6.609971 3.937027 5.954476 48 H 4.613104 3.476620 4.914469 3.345837 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466279 6.425750 0.000000 9 N 9.121845 11.215993 7.624807 0.000000 10 C 1.319993 1.359450 5.751707 9.905479 0.000000 11 C 2.203584 1.321106 5.646265 11.277124 2.087858 12 C 2.437072 3.601743 3.345023 9.963101 3.473958 13 C 3.301816 4.374565 2.956514 9.969783 4.273069 14 C 4.629199 5.867723 2.474663 10.037617 5.725434 15 C 5.747576 6.877162 3.182674 10.375802 6.759741 16 C 4.751673 6.433601 1.302750 8.885382 6.010563 17 C 6.074905 8.066737 2.305095 7.760353 7.393108 18 C 5.271909 7.377776 1.379617 6.862356 6.578154 19 C 8.198784 10.349528 6.482546 1.159762 9.067791 20 C 5.635724 7.863681 2.463308 5.387723 6.864553 21 C 6.519809 8.772155 3.726307 4.831174 7.710754 22 C 7.227554 9.482817 4.871051 3.508568 8.311808 23 C 7.153003 9.366029 5.079815 2.595338 8.141834 24 C 6.354201 8.517686 4.247549 3.509687 7.340465 25 C 5.544572 7.727473 2.868412 4.832472 6.661423 26 C 3.999069 4.278354 4.421819 11.311939 4.595111 27 C 4.340786 4.331368 5.189453 11.487464 4.671008 28 C 5.404082 4.863803 6.540565 12.802495 5.484755 29 C 6.097778 5.325607 7.210184 13.886404 6.163869 30 C 5.860436 5.278683 6.682698 13.750774 6.106319 31 C 4.879503 4.774111 5.351744 12.528671 5.370902 32 H 2.099124 2.151191 6.384302 9.621878 1.080776 33 H 3.231719 2.148382 6.121983 12.214865 3.147493 34 H 3.256522 5.001556 1.932123 8.131667 4.376006 35 H 5.106169 6.103944 3.316628 10.931512 6.142492 36 H 6.946012 8.964575 3.347759 7.718094 8.253393 37 H 6.884458 9.092586 4.065607 5.634828 8.101347 38 H 8.045736 10.285264 5.828034 3.490535 9.100080 39 H 6.616518 8.665134 4.887767 3.492547 7.479858 40 H 5.157673 7.224559 2.525039 5.646185 6.244783 41 H 4.131900 4.405594 4.940069 10.687216 4.474604 42 H 7.034222 6.032959 8.284963 14.889181 6.972342 43 H 6.659167 5.958221 7.441033 14.659764 6.880450 44 H 3.261388 3.970541 4.038113 10.876871 4.124678 45 H 2.518830 4.195170 2.735922 9.114866 3.753239 46 H 5.642688 6.904498 3.002814 9.652531 6.638750 47 H 6.654663 7.874610 3.486500 10.575558 7.730426 48 H 6.076198 6.861427 4.185284 11.332528 6.939930 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344112 1.553577 0.000000 14 C 4.760927 2.549608 1.563919 0.000000 15 C 5.838080 3.921390 2.560046 1.535504 0.000000 16 C 5.441903 2.967720 2.521316 1.506431 2.487558 17 C 7.219203 4.774207 4.810584 3.917154 4.684436 18 C 6.664589 4.354529 4.256959 3.669097 4.360140 19 C 10.323021 8.892310 8.891041 8.910295 9.277743 20 C 7.366815 5.318007 5.262200 4.931707 5.495553 21 C 8.335767 6.337899 6.492811 6.137823 6.787533 22 C 9.205736 7.409717 7.555116 7.334371 7.902893 23 C 9.208272 7.603553 7.589338 7.528764 7.943047 24 C 8.340356 6.779551 6.571193 6.589642 6.879562 25 C 7.376793 5.594071 5.323368 5.230159 5.568486 26 C 3.218073 2.512287 1.526222 2.538058 3.003933 27 C 3.600942 3.567151 2.532943 3.629297 3.682723 28 C 4.234254 4.701985 3.806366 4.779176 4.685949 29 C 4.540728 5.063710 4.350783 5.133816 5.127423 30 C 4.237567 4.383095 3.849034 4.427696 4.660359 31 C 3.580680 3.107860 2.563037 3.125063 3.626169 32 H 3.131378 4.460435 5.201283 6.634619 7.614161 33 H 1.080494 2.855931 3.535329 4.813852 5.836627 34 H 4.362646 2.651984 1.924584 2.492040 3.080527 35 H 4.876595 2.751083 2.166612 1.092192 2.154732 36 H 8.143532 5.732292 5.869618 4.953861 5.684367 37 H 8.574718 6.486770 6.781576 6.303523 7.067470 38 H 10.033823 8.262151 8.511578 8.263924 8.883483 39 H 8.593106 7.242954 6.916105 7.065053 7.216742 40 H 6.843491 5.128139 4.620082 4.608420 4.789628 41 H 3.903541 3.806572 2.724851 3.871200 3.833398 42 H 5.364313 6.108239 5.433627 6.185574 6.095495 43 H 4.894783 5.066187 4.698288 5.102186 5.373526 44 H 2.736718 1.090445 2.190121 2.809624 4.228235 45 H 3.309678 1.090355 2.180558 2.760711 4.197414 46 H 6.018484 4.219272 2.780649 2.169149 1.091988 47 H 6.795575 4.715994 3.511012 2.171887 1.092396 48 H 5.800405 4.242638 2.824529 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735256 6.613940 5.702598 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717020 3.034927 2.503582 3.719740 1.400147 22 C 5.972974 4.411733 3.775513 2.453605 2.420845 23 C 6.316620 5.202924 4.267031 1.435575 2.792387 24 C 5.538283 4.939196 3.764731 2.454093 2.420861 25 C 4.155605 3.756531 2.486784 3.720524 1.399737 26 C 3.866619 6.243179 5.749484 10.262246 6.751163 27 C 4.882606 7.241882 6.556933 10.503489 7.366943 28 C 6.138329 8.535602 7.910957 11.839774 8.748545 29 C 6.585651 8.991122 8.552286 12.884176 9.541133 30 C 5.873830 8.213050 7.955472 12.697140 9.080789 31 C 4.527288 6.847154 6.598108 11.453727 7.747833 32 H 6.805517 8.009968 7.106794 8.879418 7.184021 33 H 5.698571 7.610968 7.192383 11.229772 8.046709 34 H 2.457990 4.200514 3.180660 7.074625 3.776402 35 H 2.119984 4.266777 4.328938 9.790770 5.699073 36 H 3.489964 1.079758 2.208546 6.611137 2.939758 37 H 4.822919 2.753656 2.729098 4.584930 2.160949 38 H 6.859834 5.077513 4.648855 2.674877 3.403760 39 H 6.179780 5.875618 4.633397 2.675718 3.403881 40 H 3.777963 4.022723 2.686195 4.594122 2.150692 41 H 4.904756 7.145193 6.286111 9.746326 6.909138 42 H 7.650927 10.058976 9.630201 13.903064 10.613131 43 H 6.517115 8.771363 8.654345 13.588150 9.854693 44 H 3.358103 5.097084 4.952377 9.789569 6.060388 45 H 2.577494 3.928712 3.507312 8.031042 4.422313 46 H 2.771908 4.807053 4.203494 8.591545 5.103900 47 H 2.697662 4.501475 4.416771 9.467837 5.611446 48 H 3.440310 5.716734 5.412954 10.250685 6.539062 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386147 0.000000 26 C 8.007192 9.044280 9.000865 7.907679 6.705011 27 C 8.681523 9.584458 9.342069 8.136467 7.060621 28 C 10.064731 10.967878 10.702895 9.477256 8.425694 29 C 10.819722 11.822541 11.684535 10.514456 9.381443 30 C 10.294128 11.397375 11.421882 10.345902 9.123429 31 C 8.937381 10.064961 10.149441 9.123954 7.869186 32 H 7.940634 8.373279 8.098144 7.350428 6.863175 33 H 9.044892 10.002113 10.062688 9.176383 8.129685 34 H 5.095214 5.981315 5.821095 4.711783 3.530213 35 H 6.793311 8.061525 8.386156 7.534947 6.162568 36 H 2.942463 4.261710 5.272140 5.280897 4.280838 37 H 1.084442 2.133520 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407920 3.872799 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395353 3.872500 3.390965 2.142655 1.083569 41 H 8.242455 9.030478 8.656126 7.397786 6.423743 42 H 11.897787 12.889498 12.723563 11.533883 10.422743 43 H 11.020916 12.176327 12.284281 11.254732 9.999551 44 H 6.997755 8.150166 8.470745 7.718422 6.494135 45 H 5.340761 6.428815 6.725060 6.024366 4.851019 46 H 6.462648 7.449664 7.320073 6.160164 4.928750 47 H 6.816862 7.974134 8.116886 7.144116 5.827934 48 H 7.844607 8.946761 8.938884 7.825400 6.543258 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566452 5.501267 6.282323 7.051031 7.103047 33 H 3.044336 3.530614 3.905562 3.892640 3.446268 34 H 3.196983 3.608854 4.993299 5.876877 5.635212 35 H 2.757780 4.039496 4.998067 5.054816 4.098671 36 H 7.296755 8.317019 9.605666 10.030733 9.208133 37 H 8.305075 9.120032 10.488730 11.129237 10.479336 38 H 10.015567 10.600517 11.984766 12.809246 12.338358 39 H 8.135285 8.179771 9.467704 10.597804 10.570796 40 H 5.900516 6.141386 7.484833 8.489600 8.322636 41 H 2.145856 1.081632 2.146142 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750510 3.990039 4.925187 4.984093 4.055950 45 H 3.461276 4.469463 5.690256 6.121069 5.430032 46 H 3.332332 3.678561 4.771533 5.477297 5.249534 47 H 4.010721 4.743406 5.667714 5.991359 5.427277 48 H 2.669060 3.205872 3.957425 4.272395 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408691 0.000000 33 H 2.985951 4.162234 0.000000 34 H 4.435170 5.011726 4.928156 0.000000 35 H 2.823042 7.125884 4.723284 3.494279 0.000000 36 H 7.844652 8.822959 8.540702 5.240513 5.211908 37 H 9.100583 8.398244 9.218001 5.625587 6.805885 38 H 10.991386 9.119147 10.834682 7.001993 8.928466 39 H 9.425136 7.398995 9.455012 4.997828 8.072672 40 H 7.126281 6.511682 7.555835 2.755370 5.623753 41 H 3.366938 5.159951 4.110164 3.168632 4.522102 42 H 3.386794 7.810776 4.654728 6.930190 6.062234 43 H 2.135497 7.896163 3.966734 6.556837 4.571292 44 H 2.819283 5.160297 2.701191 3.632107 2.565248 45 H 4.112933 4.601900 3.798867 2.537851 3.069240 46 H 4.259596 7.385522 6.174132 2.651965 3.061315 47 H 4.434026 8.583982 6.759036 3.894346 2.513397 48 H 3.078326 7.834891 5.639176 3.746453 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726986 2.457852 0.000000 39 H 6.291333 4.956958 4.302714 0.000000 40 H 4.746936 4.297682 4.956360 2.472531 0.000000 41 H 8.220928 8.792511 10.068844 7.338567 5.459787 42 H 11.094687 12.212320 13.880681 11.576540 9.511233 43 H 9.717312 11.122337 13.085488 11.532099 9.240381 44 H 5.987335 7.000807 8.946543 8.243084 6.076011 45 H 4.834390 5.445746 7.240983 6.599222 4.560200 46 H 5.817977 6.900192 8.476789 6.381397 4.041140 47 H 5.393488 7.007562 8.908238 7.555109 5.156917 48 H 6.714560 8.126169 9.937404 8.086644 5.700726 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472667 5.980953 4.535901 0.000000 45 H 4.538782 7.176195 6.086164 1.772237 0.000000 46 H 3.518013 6.437412 6.084124 4.762108 4.409461 47 H 4.912109 6.911093 6.007955 4.909476 4.851865 48 H 3.563573 5.173859 4.576152 4.425149 4.755285 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729809 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5148429746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4723884272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000003 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3160 1681. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3668 3569. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000057 0.000001551 0.000000940 2 9 0.000000507 0.000001754 0.000001327 3 9 -0.000001453 -0.000000179 -0.000000434 4 8 -0.000000389 -0.000000184 -0.000000502 5 7 0.000001713 -0.000000430 0.000000419 6 7 0.000001324 -0.000001041 -0.000000053 7 7 0.000001846 -0.000001246 0.000000196 8 7 -0.000000353 0.000000518 0.000000289 9 7 -0.000000236 -0.000002940 -0.000001990 10 6 0.000001659 -0.000001532 -0.000000712 11 6 0.000001660 -0.000000225 -0.000000007 12 6 0.000001132 0.000000555 0.000000361 13 6 -0.000000152 0.000000205 0.000000470 14 6 -0.000000301 0.000001509 0.000000456 15 6 -0.000001684 0.000001322 0.000000346 16 6 -0.000000388 0.000000670 0.000000498 17 6 0.000000256 0.000000975 0.000000907 18 6 -0.000000173 0.000000198 -0.000000004 19 6 0.000000143 -0.000002821 -0.000001207 20 6 -0.000000058 -0.000000533 -0.000000356 21 6 0.000000319 -0.000000655 0.000000084 22 6 -0.000000026 -0.000000966 -0.000000770 23 6 -0.000000051 -0.000001805 -0.000001306 24 6 -0.000000746 -0.000001691 -0.000001299 25 6 -0.000000460 -0.000000869 -0.000000911 26 6 -0.000000291 0.000000445 0.000000201 27 6 -0.000000764 0.000000005 -0.000000034 28 6 -0.000000697 0.000000181 -0.000000169 29 6 -0.000000645 0.000001008 0.000000200 30 6 -0.000000240 0.000001291 0.000000952 31 6 -0.000000213 0.000001227 0.000000679 32 1 0.000002027 -0.000002222 -0.000000701 33 1 0.000001508 0.000000190 0.000000444 34 1 -0.000000267 -0.000000308 -0.000000449 35 1 -0.000000333 0.000001726 0.000000913 36 1 0.000000376 0.000001194 0.000000762 37 1 0.000000846 -0.000000049 0.000000151 38 1 0.000000714 -0.000001279 -0.000000454 39 1 -0.000000828 -0.000002111 -0.000001625 40 1 -0.000000879 -0.000000890 -0.000000815 41 1 -0.000000909 -0.000000323 -0.000000466 42 1 -0.000000777 0.000001046 0.000000405 43 1 -0.000000018 0.000001927 0.000001172 44 1 0.000001200 0.000000862 0.000000880 45 1 0.000001094 0.000000054 0.000000390 46 1 -0.000001626 0.000000784 -0.000000060 47 1 -0.000001745 0.000001700 0.000000525 48 1 -0.000001680 0.000001404 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000388 RMS 0.000000102 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -2.68D-10 DEPred=-1.28D-10 R= 2.10D+00 Trust test= 2.10D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00123 0.00231 0.00256 0.00301 0.00544 Eigenvalues --- 0.00659 0.00855 0.00900 0.01348 0.01538 Eigenvalues --- 0.01632 0.01638 0.01878 0.01942 0.02056 Eigenvalues --- 0.02141 0.02153 0.02155 0.02189 0.02201 Eigenvalues --- 0.02205 0.02227 0.02244 0.02252 0.02265 Eigenvalues --- 0.02270 0.02318 0.02361 0.02393 0.02539 Eigenvalues --- 0.02738 0.03127 0.03444 0.04236 0.04471 Eigenvalues --- 0.04879 0.05023 0.05057 0.05326 0.05515 Eigenvalues --- 0.05601 0.05664 0.05895 0.06876 0.07264 Eigenvalues --- 0.07961 0.08217 0.08679 0.09011 0.11488 Eigenvalues --- 0.12176 0.12971 0.13899 0.14420 0.14840 Eigenvalues --- 0.15262 0.15687 0.15881 0.15948 0.15982 Eigenvalues --- 0.16018 0.16027 0.16126 0.16402 0.17939 Eigenvalues --- 0.18272 0.19709 0.20100 0.20473 0.21627 Eigenvalues --- 0.21875 0.22145 0.22561 0.22711 0.23124 Eigenvalues --- 0.23673 0.23959 0.24306 0.24626 0.24941 Eigenvalues --- 0.25390 0.25591 0.25967 0.26010 0.27898 Eigenvalues --- 0.28258 0.29529 0.29884 0.30788 0.31877 Eigenvalues --- 0.32318 0.33467 0.34265 0.34391 0.34513 Eigenvalues --- 0.34679 0.34809 0.35124 0.35206 0.35459 Eigenvalues --- 0.35508 0.35580 0.35609 0.35644 0.35833 Eigenvalues --- 0.35878 0.35963 0.36344 0.36786 0.36886 Eigenvalues --- 0.38789 0.39115 0.39786 0.40839 0.42431 Eigenvalues --- 0.42652 0.43571 0.44426 0.44806 0.45732 Eigenvalues --- 0.46119 0.46180 0.46938 0.47368 0.48023 Eigenvalues --- 0.48363 0.48719 0.50085 0.50280 0.51400 Eigenvalues --- 0.52379 0.53194 0.55030 0.55616 0.60122 Eigenvalues --- 0.62472 0.67074 1.18814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-6.32011011D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30518 0.06422 0.23795 0.01711 0.37554 Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.526232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.926929 6.675407 2 9 0 -2.010953 10.811164 2.836155 3 9 0 2.407390 9.475269 -0.003993 4 8 0 1.073011 8.393974 4.466408 5 7 0 1.118367 11.166387 5.086327 6 7 0 2.147550 10.903057 5.923033 7 7 0 2.707731 12.541150 4.468014 8 7 0 -0.510718 7.358342 6.485584 9 7 0 3.788676 4.283581 11.980925 10 6 0 3.071634 11.751983 5.513427 11 6 0 1.472772 12.138223 4.227500 12 6 0 -0.105095 10.395470 5.143751 13 6 0 -0.064960 9.168856 4.191172 14 6 0 -1.364889 8.318069 4.370574 15 6 0 -1.372026 7.102546 3.432369 16 6 0 -1.498444 7.858406 5.798932 17 6 0 -2.208907 7.236091 8.039504 18 6 0 -0.890432 7.007944 7.764795 19 6 0 2.997604 4.746205 11.270129 20 6 0 0.110233 6.430649 8.681420 21 6 0 -0.108034 6.400605 10.064125 22 6 0 0.832970 5.846029 10.916675 23 6 0 2.017738 5.318298 10.390668 24 6 0 2.251672 5.350967 9.011717 25 6 0 1.301296 5.904362 8.167948 26 6 0 0.060006 9.653291 2.749278 27 6 0 1.185385 9.328227 1.994121 28 6 0 1.309403 9.803625 0.698808 29 6 0 0.347725 10.603855 0.104635 30 6 0 -0.780660 10.934448 0.846696 31 6 0 -0.902963 10.458232 2.140703 32 1 0 4.040310 11.808248 5.989429 33 1 0 0.808784 12.516349 3.463558 34 1 0 0.910400 7.951872 5.318848 35 1 0 -2.220219 8.954804 4.134216 36 1 0 -2.757276 7.022440 8.944778 37 1 0 -1.011225 6.828250 10.485290 38 1 0 0.658496 5.828186 11.986271 39 1 0 3.170723 4.942595 8.607248 40 1 0 1.476424 5.926205 7.098849 41 1 0 1.959903 8.709369 2.426632 42 1 0 0.479583 10.958410 -0.910325 43 1 0 -1.564992 11.557326 0.433642 44 1 0 -0.945217 11.045678 4.897793 45 1 0 -0.212616 10.060265 6.175716 46 1 0 -0.491521 6.482559 3.613383 47 1 0 -2.267479 6.499478 3.599106 48 1 0 -1.363893 7.424737 2.388719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901261 0.000000 3 F 8.727656 5.419669 0.000000 4 O 4.650511 4.243980 4.788972 0.000000 5 N 5.469878 3.870671 5.516595 2.841237 0.000000 6 N 5.987059 5.179807 6.102109 3.093847 1.352272 7 N 7.658835 5.284107 5.430348 4.457733 2.190517 8 N 2.553276 5.243188 7.423702 2.767274 4.371847 9 N 9.349259 12.644044 13.133920 8.985440 10.101438 10 C 7.263371 5.821135 6.005546 4.045611 2.083409 11 C 6.608107 3.979103 5.086292 3.773100 1.344489 12 C 4.096039 3.021604 5.801605 2.419238 1.447227 13 C 4.035476 2.884464 4.879120 1.403985 2.488311 14 C 2.848647 2.997893 5.891183 2.440963 3.846008 15 C 3.717965 3.810190 5.632262 2.952156 5.045040 16 C 1.733638 4.214202 7.179396 2.945307 4.277645 17 C 1.718209 6.316263 9.540543 4.987854 5.936264 18 C 2.539792 6.325468 8.793031 4.081120 5.338737 19 C 8.192154 11.532618 12.240026 7.956186 9.109867 20 C 3.986316 7.606278 9.485939 4.748464 6.030609 21 C 4.704676 8.678576 10.823489 6.058285 6.999658 22 C 6.078957 9.901276 11.615127 6.939422 7.898140 23 C 6.761059 10.172148 11.201840 6.741599 7.946386 24 C 6.292586 9.280156 9.915500 5.595442 7.107192 25 C 4.975567 7.967165 8.986404 4.466731 6.100718 26 C 5.264353 2.374255 3.622486 2.358091 2.978487 27 C 6.429144 3.622803 2.346780 2.645309 3.597924 28 C 7.599291 4.075309 1.344367 4.029616 4.598254 29 C 7.842127 3.614905 2.351111 4.943144 5.072236 30 C 6.921839 2.342385 3.607844 4.795041 4.651297 31 C 5.598013 1.354938 4.065018 3.684364 3.641972 32 H 8.062101 6.896020 6.635536 4.773021 3.124954 33 H 6.769750 3.354430 4.881354 4.250823 2.133452 34 H 4.132134 4.782637 5.735360 0.973935 3.229616 35 H 2.847947 2.274825 6.229801 3.357118 4.116281 36 H 2.454289 7.226804 10.619352 6.050454 6.861527 37 H 4.432637 8.681723 11.345426 6.559151 7.245923 38 H 6.777959 10.755493 12.654101 7.956344 8.735965 39 H 7.115139 9.726016 9.761214 5.784373 7.439398 40 H 4.914739 7.361738 7.994555 3.630753 5.624763 41 H 6.572054 4.511424 2.587429 2.246495 3.717404 42 H 8.876343 4.501173 2.595685 5.986463 6.034163 43 H 7.360541 2.554938 4.506251 5.764465 5.385232 44 H 4.132604 2.332625 6.142773 3.360188 2.075691 45 H 3.539676 3.866591 6.737615 2.711290 2.044942 46 H 4.209246 4.652911 5.517735 2.613220 5.167161 47 H 3.468009 4.386176 6.609996 3.937029 5.954479 48 H 4.613098 3.476604 4.914502 3.345850 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466303 6.425769 0.000000 9 N 9.121887 11.216048 7.624809 0.000000 10 C 1.319993 1.359448 5.751732 9.905539 0.000000 11 C 2.203586 1.321106 5.646276 11.277163 2.087858 12 C 2.437075 3.601743 3.345025 9.963111 3.473960 13 C 3.301817 4.374566 2.956516 9.969788 4.273070 14 C 4.629204 5.867721 2.474662 10.037618 5.725436 15 C 5.747583 6.877165 3.182673 10.375800 6.759747 16 C 4.751692 6.433611 1.302750 8.885384 6.010580 17 C 6.074933 8.066754 2.305093 7.760355 7.393136 18 C 5.271939 7.377799 1.379617 6.862358 6.578186 19 C 8.198833 10.349588 6.482549 1.159762 9.067856 20 C 5.635760 7.863715 2.463309 5.387725 6.864595 21 C 6.519845 8.772188 3.726307 4.831176 7.710797 22 C 7.227594 9.482859 4.871052 3.508571 8.311859 23 C 7.153052 9.366084 5.079818 2.595338 8.141897 24 C 6.354252 8.517744 4.247552 3.509685 7.340530 25 C 5.544615 7.727518 2.868415 4.832471 6.661476 26 C 3.999060 4.278345 4.421821 11.311944 4.595099 27 C 4.340760 4.331346 5.189456 11.487464 4.670979 28 C 5.404051 4.863772 6.540568 12.802494 5.484717 29 C 6.097757 5.325581 7.210186 13.886405 6.163839 30 C 5.860426 5.278665 6.682699 13.750779 6.106301 31 C 4.879500 4.774100 5.351745 12.528678 5.370892 32 H 2.099123 2.151190 6.384332 9.621952 1.080776 33 H 3.231721 2.148382 6.121990 12.214899 3.147493 34 H 3.256543 5.001579 1.932131 8.131673 4.376030 35 H 5.106169 6.103933 3.316627 10.931514 6.142487 36 H 6.946039 8.964591 3.347758 7.718098 8.253420 37 H 6.884483 9.092606 4.065605 5.634831 8.101377 38 H 8.045772 10.285302 5.828035 3.490539 9.100126 39 H 6.616571 8.665199 4.887771 3.492544 7.479928 40 H 5.157714 7.224604 2.525044 5.646184 6.244834 41 H 4.131863 4.405568 4.940074 10.687213 4.474567 42 H 7.034199 6.032929 8.284965 14.889182 6.972308 43 H 6.659163 5.958207 7.441032 14.659770 6.880437 44 H 3.261390 3.970539 4.038107 10.876877 4.124678 45 H 2.518835 4.195171 2.735922 9.114871 3.753243 46 H 5.642693 6.904501 3.002817 9.652531 6.638756 47 H 6.654670 7.874612 3.486490 10.575543 7.730431 48 H 6.076209 6.861434 4.185286 11.332530 6.939940 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344111 1.553576 0.000000 14 C 4.760921 2.549604 1.563918 0.000000 15 C 5.838077 3.921389 2.560047 1.535505 0.000000 16 C 5.441907 2.967723 2.521319 1.506431 2.487554 17 C 7.219212 4.774211 4.810587 3.917154 4.684431 18 C 6.664605 4.354534 4.256962 3.669098 4.360138 19 C 10.323064 8.892325 8.891050 8.910298 9.277741 20 C 7.366839 5.318014 5.262205 4.931707 5.495551 21 C 8.335790 6.337905 6.492815 6.137823 6.787531 22 C 9.205765 7.409726 7.555121 7.334372 7.902890 23 C 9.208312 7.603568 7.589347 7.528767 7.943045 24 C 8.340399 6.779567 6.571204 6.589645 6.879560 25 C 7.376826 5.594083 5.323376 5.230161 5.568484 26 C 3.218064 2.512288 1.526221 2.538059 3.003935 27 C 3.600923 3.567143 2.532942 3.629304 3.682739 28 C 4.234230 4.701978 3.806365 4.779181 4.685962 29 C 4.540708 5.063710 4.350783 5.133819 5.127428 30 C 4.237554 4.383100 3.849034 4.427694 4.660353 31 C 3.580671 3.107866 2.563038 3.125060 3.626162 32 H 3.131378 4.460437 5.201285 6.634623 7.614169 33 H 1.080494 2.855932 3.535330 4.813843 5.836623 34 H 4.362664 2.651992 1.924586 2.492040 3.080523 35 H 4.876581 2.751078 2.166611 1.092193 2.154734 36 H 8.143540 5.732295 5.869620 4.953861 5.684363 37 H 8.574729 6.486769 6.781576 6.303522 7.067468 38 H 10.033849 8.262156 8.511582 8.263924 8.883482 39 H 8.593154 7.242972 6.916116 7.065056 7.216740 40 H 6.843524 5.128152 4.620090 4.608423 4.789626 41 H 3.903518 3.806558 2.724849 3.871210 3.833424 42 H 5.364292 6.108238 5.433626 6.185577 6.095500 43 H 4.894774 5.066195 4.698288 5.102182 5.373515 44 H 2.736716 1.090445 2.190119 2.809615 4.228229 45 H 3.309680 1.090355 2.180556 2.760710 4.197414 46 H 6.018482 4.219269 2.780645 2.169149 1.091989 47 H 6.795572 4.715993 3.511013 2.171889 1.092396 48 H 5.800408 4.242644 2.824538 2.173888 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735259 6.613941 5.702600 0.000000 20 C 3.596536 2.537559 1.474721 4.227963 0.000000 21 C 4.717021 3.034929 2.503582 3.719741 1.400148 22 C 5.972976 4.411734 3.775514 2.453606 2.420845 23 C 6.316623 5.202925 4.267032 1.435576 2.792388 24 C 5.538285 4.939196 3.764732 2.454093 2.420861 25 C 4.155607 3.756531 2.486785 3.720525 1.399737 26 C 3.866622 6.243181 5.749487 10.262255 6.751167 27 C 4.882612 7.241885 6.556936 10.503493 7.366945 28 C 6.138334 8.535605 7.910959 11.839778 8.748547 29 C 6.585655 8.991126 8.552290 12.884182 9.541136 30 C 5.873831 8.213051 7.955475 12.697148 9.080793 31 C 4.527288 6.847156 6.598111 11.453737 7.747837 32 H 6.805538 8.010003 7.106832 8.879498 7.184072 33 H 5.698571 7.610970 7.192392 11.229809 8.046726 34 H 2.457996 4.200522 3.180669 7.074635 3.776411 35 H 2.119983 4.266776 4.328938 9.790773 5.699073 36 H 3.489963 1.079758 2.208546 6.611138 2.939759 37 H 4.822919 2.753660 2.729097 4.584931 2.160949 38 H 6.859835 5.077515 4.648856 2.674877 3.403761 39 H 6.179782 5.875617 4.633398 2.675719 3.403881 40 H 3.777965 4.022723 2.686197 4.594123 2.150692 41 H 4.904764 7.145198 6.286115 9.746329 6.909140 42 H 7.650931 10.058979 9.630204 13.903070 10.613133 43 H 6.517114 8.771364 8.654347 13.588160 9.854696 44 H 3.358097 5.097079 4.952373 9.789579 6.060387 45 H 2.577500 3.928720 3.507317 8.031052 4.422318 46 H 2.771908 4.807055 4.203497 8.591547 5.103901 47 H 2.697653 4.501462 4.416759 9.467822 5.611432 48 H 3.440308 5.716730 5.412954 10.250689 6.539063 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007196 9.044285 9.000874 7.907688 6.705018 27 C 8.681524 9.584459 9.342074 8.136474 7.060625 28 C 10.064732 10.967878 10.702899 9.477262 8.425697 29 C 10.819725 11.822545 11.684542 10.514464 9.381447 30 C 10.294132 11.397380 11.421890 10.345910 9.123434 31 C 8.937386 10.064967 10.149451 9.123964 7.869192 32 H 7.940687 8.373341 8.098220 7.350506 6.863237 33 H 9.044908 10.002135 10.062722 9.176420 8.129713 34 H 5.095222 5.981324 5.821106 4.711794 3.530223 35 H 6.793311 8.061525 8.386158 7.534950 6.162570 36 H 2.942465 4.261712 5.272140 5.280896 4.280838 37 H 1.084442 2.133520 3.385783 3.873019 3.401675 38 H 2.147062 1.083879 2.157190 3.407920 3.872800 39 H 3.872793 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872500 3.390966 2.142656 1.083569 41 H 8.242454 9.030477 8.656129 7.397792 6.423748 42 H 11.897790 12.889501 12.723569 11.533890 10.422747 43 H 11.020921 12.176334 12.284291 11.254741 9.999555 44 H 6.997754 8.150168 8.470753 7.718432 6.494141 45 H 5.340765 6.428820 6.725069 6.024376 4.851026 46 H 6.462650 7.449666 7.320074 6.160164 4.928750 47 H 6.816850 7.974120 8.116871 7.144100 5.827919 48 H 7.844608 8.946762 8.938887 7.825403 6.543261 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390396 0.000000 31 C 1.394849 2.378991 2.720686 2.393950 1.384266 32 H 5.566439 5.501235 6.282280 7.050996 7.103026 33 H 3.044333 3.530608 3.905551 3.892630 3.446260 34 H 3.196980 3.608847 4.993291 5.876872 5.635209 35 H 2.757782 4.039504 4.998075 5.054822 4.098671 36 H 7.296758 8.317022 9.605669 10.030737 9.208134 37 H 8.305075 9.120029 10.488727 11.129237 10.479337 38 H 10.015570 10.600516 11.984765 12.809248 12.338363 39 H 8.135295 8.179779 9.467711 10.597811 10.570804 40 H 5.900523 6.141392 7.484838 8.489605 8.322640 41 H 2.145856 1.081632 2.146141 3.402920 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750515 3.990039 4.925188 4.984101 4.055963 45 H 3.461275 4.469454 5.690248 6.121069 5.430038 46 H 3.332326 3.678566 4.771535 5.477291 5.249521 47 H 4.010727 4.743424 5.667733 5.991371 5.427278 48 H 2.669071 3.205901 3.957451 4.272408 3.877637 31 32 33 34 35 31 C 0.000000 32 H 6.408681 0.000000 33 H 2.985945 4.162234 0.000000 34 H 4.435170 5.011752 4.928171 0.000000 35 H 2.823040 7.125882 4.723266 3.494281 0.000000 36 H 7.844653 8.822994 8.540702 5.240521 5.211906 37 H 9.100584 8.398283 9.218005 5.625593 6.805883 38 H 10.991391 9.119206 10.834701 7.002001 8.928466 39 H 9.425146 7.399078 9.455054 4.997838 8.072676 40 H 7.126287 6.511740 7.555864 2.755379 5.623756 41 H 3.366939 5.159910 4.110156 3.168622 4.522112 42 H 3.386795 7.810737 4.654717 6.930184 6.062240 43 H 2.135497 7.896147 3.966728 6.556836 4.571290 44 H 2.819295 5.160297 2.701189 3.632111 2.565236 45 H 4.112941 4.601905 3.798869 2.537855 3.069240 46 H 4.259583 7.385530 6.174128 2.651957 3.061317 47 H 4.434025 8.583990 6.759031 3.894339 2.513404 48 H 3.078321 7.834903 5.639177 3.746456 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726989 2.457853 0.000000 39 H 6.291332 4.956957 4.302714 0.000000 40 H 4.746936 4.297682 4.956360 2.472530 0.000000 41 H 8.220932 8.792506 10.068841 7.338575 5.459795 42 H 11.094690 12.212320 13.880683 11.576547 9.511237 43 H 9.717313 11.122340 13.085494 11.532107 9.240385 44 H 5.987327 7.000798 8.946543 8.243096 6.076018 45 H 4.834396 5.445744 7.240986 6.599233 4.560207 46 H 5.817980 6.900196 8.476792 6.381396 4.041140 47 H 5.393477 7.007552 8.908226 7.555092 5.156903 48 H 6.714556 8.126169 9.937405 8.086648 5.700730 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472661 5.980961 4.535918 0.000000 45 H 4.538764 7.176194 6.086175 1.772238 0.000000 46 H 3.518031 6.437407 6.084106 4.762101 4.409458 47 H 4.912135 6.911106 6.007951 4.909470 4.851864 48 H 3.563613 5.173871 4.576140 4.425150 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729808 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5139081440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4714535854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000010 0.000005 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2369 81. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 -0.000000101 0.000001022 0.000001590 2 9 0.000000124 0.000001886 0.000001448 3 9 -0.000001803 -0.000000034 -0.000000323 4 8 -0.000001197 -0.000000213 -0.000000516 5 7 0.000001053 -0.000001944 0.000000319 6 7 0.000000275 -0.000000407 -0.000000835 7 7 0.000002564 -0.000001138 -0.000001334 8 7 0.000000592 -0.000000327 -0.000000266 9 7 -0.000000163 -0.000003366 -0.000001501 10 6 0.000001883 -0.000001698 0.000000225 11 6 0.000001437 0.000000368 0.000001525 12 6 0.000002044 0.000000919 0.000000361 13 6 0.000000697 0.000000127 0.000000556 14 6 -0.000001055 0.000000331 -0.000000094 15 6 -0.000001021 0.000001027 0.000000282 16 6 0.000000349 0.000002122 0.000000681 17 6 -0.000000025 0.000001468 0.000001191 18 6 -0.000000417 0.000000380 -0.000000220 19 6 0.000000028 -0.000002127 -0.000002069 20 6 -0.000000225 -0.000000613 -0.000000057 21 6 0.000000656 -0.000000289 -0.000000362 22 6 -0.000000028 -0.000001200 -0.000000433 23 6 -0.000000220 -0.000001649 -0.000001133 24 6 -0.000000293 -0.000001425 -0.000001575 25 6 -0.000000806 -0.000001163 -0.000000533 26 6 -0.000000564 0.000000728 0.000000240 27 6 -0.000001375 0.000000374 0.000000279 28 6 -0.000000246 0.000000138 -0.000001138 29 6 -0.000001130 0.000000871 0.000001122 30 6 -0.000000112 0.000001598 0.000000551 31 6 0.000000970 0.000000562 0.000000552 32 1 0.000002118 -0.000002171 -0.000000684 33 1 0.000001540 -0.000000004 0.000000529 34 1 -0.000000508 -0.000000211 0.000000133 35 1 0.000000019 0.000001344 0.000000877 36 1 0.000000312 0.000001008 0.000000654 37 1 0.000000559 -0.000000222 0.000000232 38 1 0.000000622 -0.000001348 -0.000000640 39 1 -0.000000881 -0.000002162 -0.000001579 40 1 -0.000000847 -0.000000942 -0.000001000 41 1 -0.000000964 -0.000000585 -0.000000573 42 1 -0.000000696 0.000000991 0.000000230 43 1 0.000000064 0.000001994 0.000001183 44 1 0.000001108 0.000000935 0.000000918 45 1 0.000001163 0.000000323 0.000000282 46 1 -0.000002114 0.000001090 -0.000000093 47 1 -0.000001794 0.000001897 0.000000629 48 1 -0.000001595 0.000001738 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003366 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001139 RMS 0.000000268 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 2.32D-11 DEPred=-1.53D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00267 0.00431 0.00534 0.00605 Eigenvalues --- 0.00812 0.00886 0.01008 0.01510 0.01599 Eigenvalues --- 0.01697 0.01862 0.01967 0.02024 0.02116 Eigenvalues --- 0.02148 0.02159 0.02189 0.02191 0.02203 Eigenvalues --- 0.02221 0.02226 0.02247 0.02255 0.02267 Eigenvalues --- 0.02318 0.02356 0.02383 0.02508 0.02644 Eigenvalues --- 0.02801 0.03373 0.03607 0.04411 0.04560 Eigenvalues --- 0.04897 0.05032 0.05389 0.05400 0.05536 Eigenvalues --- 0.05703 0.05909 0.06232 0.07175 0.07357 Eigenvalues --- 0.07654 0.08055 0.08856 0.09031 0.11627 Eigenvalues --- 0.12053 0.13349 0.14140 0.14496 0.15202 Eigenvalues --- 0.15518 0.15673 0.15855 0.15959 0.15982 Eigenvalues --- 0.16010 0.16027 0.16074 0.16834 0.17959 Eigenvalues --- 0.18172 0.18366 0.19823 0.21541 0.21717 Eigenvalues --- 0.21885 0.22161 0.22508 0.22696 0.22956 Eigenvalues --- 0.23315 0.23799 0.24226 0.24648 0.24949 Eigenvalues --- 0.25048 0.25568 0.25648 0.26290 0.28257 Eigenvalues --- 0.28860 0.29335 0.29653 0.30756 0.31795 Eigenvalues --- 0.32920 0.32986 0.33976 0.34225 0.34488 Eigenvalues --- 0.34601 0.34845 0.35069 0.35198 0.35413 Eigenvalues --- 0.35507 0.35530 0.35606 0.35617 0.35728 Eigenvalues --- 0.35897 0.36005 0.36166 0.36855 0.37272 Eigenvalues --- 0.38041 0.38236 0.39741 0.40162 0.42158 Eigenvalues --- 0.43105 0.43760 0.44326 0.45030 0.45398 Eigenvalues --- 0.45924 0.46186 0.46931 0.47287 0.47709 Eigenvalues --- 0.48264 0.48410 0.49403 0.50617 0.51567 Eigenvalues --- 0.52431 0.53094 0.54214 0.55306 0.60320 Eigenvalues --- 0.62482 0.67533 1.22094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-4.27981060D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08363 0.50387 0.11253 0.28533 0.01463 Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 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0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14120 0.00000 0.00000 0.00000 -0.00001 3.14119 A85 3.14224 0.00000 0.00001 0.00000 0.00001 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D2 3.12786 0.00000 0.00000 0.00000 0.00000 3.12786 D3 0.00814 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11272 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25628 0.00000 -0.00001 0.00000 -0.00001 1.25627 D6 -0.85777 0.00000 -0.00001 0.00000 -0.00002 -0.85779 D7 -2.95838 0.00000 -0.00001 0.00000 -0.00001 -2.95839 D8 0.00532 0.00000 -0.00001 0.00000 -0.00001 0.00532 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00648 0.00000 0.00001 0.00000 0.00001 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08075 0.00000 0.00000 0.00000 0.00000 -3.08075 D13 0.06778 0.00000 -0.00001 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-1.09653 0.00000 -0.00001 0.00000 -0.00001 -1.09654 D33 3.07287 0.00000 -0.00001 0.00000 -0.00001 3.07287 D34 -1.08776 0.00000 -0.00001 0.00000 -0.00001 -1.08777 D35 1.02846 0.00000 -0.00001 0.00000 -0.00001 1.02845 D36 -1.11506 0.00000 -0.00001 0.00000 -0.00001 -1.11507 D37 1.00749 0.00000 -0.00001 0.00000 -0.00001 1.00748 D38 3.12371 0.00000 -0.00001 0.00000 -0.00001 3.12370 D39 -1.04022 0.00000 0.00000 0.00000 0.00000 -1.04022 D40 1.09153 0.00000 0.00000 0.00000 0.00000 1.09154 D41 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861 D42 3.12968 0.00000 0.00000 0.00000 0.00000 3.12968 D43 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02175 D44 1.04129 0.00000 0.00000 0.00000 0.00000 1.04129 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02976 0.00000 0.00001 0.00000 0.00001 -0.02975 D49 -3.13889 0.00000 0.00001 0.00000 0.00001 -3.13888 D50 2.04270 0.00000 0.00001 0.00000 0.00001 2.04271 D51 -1.06642 0.00000 0.00001 0.00000 0.00001 -1.06642 D52 -2.13163 0.00000 0.00002 0.00000 0.00001 -2.13162 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04243 D54 1.00612 0.00000 0.00000 0.00000 0.00000 1.00612 D55 3.10286 0.00000 0.00000 0.00000 0.00000 3.10286 D56 -1.08935 0.00000 0.00000 0.00000 0.00000 -1.08935 D57 -1.13243 0.00000 0.00001 0.00000 0.00000 -1.13242 D58 0.96431 0.00000 0.00001 0.00000 0.00000 0.96432 D59 3.05529 0.00000 0.00001 0.00000 0.00000 3.05529 D60 3.08406 0.00000 0.00000 0.00000 0.00000 3.08406 D61 -1.10239 0.00000 0.00000 0.00000 0.00000 -1.10239 D62 0.98859 0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36917 0.00000 0.00000 0.00001 0.00001 2.36918 D64 -0.78761 0.00000 0.00000 0.00001 0.00000 -0.78761 D65 -1.76536 0.00000 0.00000 0.00001 0.00001 -1.76535 D66 1.36105 0.00000 -0.00001 0.00001 0.00000 1.36105 D67 0.30915 0.00000 0.00000 0.00001 0.00001 0.30916 D68 -2.84762 0.00000 0.00000 0.00001 0.00000 -2.84762 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13784 0.00000 0.00000 0.00000 0.00000 3.13785 D71 3.10413 0.00000 -0.00001 0.00000 -0.00001 3.10412 D72 -0.02656 0.00000 -0.00001 0.00000 -0.00001 -0.02657 D73 2.83218 0.00000 0.00001 0.00000 0.00001 2.83219 D74 -0.30740 0.00000 0.00001 0.00000 0.00001 -0.30738 D75 -0.32081 0.00000 0.00001 0.00000 0.00001 -0.32080 D76 2.82280 0.00000 0.00001 0.00000 0.00001 2.82281 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02835 0.00000 0.00001 0.00000 0.00001 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13573 0.00000 -0.00001 0.00000 0.00000 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00001 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.726663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992635 7.926914 6.675399 2 9 0 -2.010947 10.811180 2.836169 3 9 0 2.407360 9.475252 -0.004017 4 8 0 1.073006 8.393969 4.466401 5 7 0 1.118374 11.166373 5.086335 6 7 0 2.147544 10.903035 5.923053 7 7 0 2.707760 12.541122 4.468041 8 7 0 -0.510717 7.358343 6.485580 9 7 0 3.788676 4.283608 11.980935 10 6 0 3.071642 11.751951 5.513460 11 6 0 1.472798 12.138209 4.227516 12 6 0 -0.105093 10.395468 5.143748 13 6 0 -0.064962 9.168854 4.191168 14 6 0 -1.364892 8.318065 4.370567 15 6 0 -1.372024 7.102545 3.432361 16 6 0 -1.498444 7.858404 5.798927 17 6 0 -2.208909 7.236084 8.039498 18 6 0 -0.890433 7.007943 7.764790 19 6 0 2.997610 4.746233 11.270132 20 6 0 0.110234 6.430655 8.681417 21 6 0 -0.108041 6.400600 10.064120 22 6 0 0.832964 5.846031 10.916672 23 6 0 2.017744 5.318322 10.390669 24 6 0 2.251687 5.351004 9.011719 25 6 0 1.301307 5.904388 8.167949 26 6 0 0.060000 9.653290 2.749274 27 6 0 1.185370 9.328216 1.994108 28 6 0 1.309383 9.803616 0.698794 29 6 0 0.347709 10.603859 0.104633 30 6 0 -0.780667 10.934462 0.846702 31 6 0 -0.902965 10.458241 2.140707 32 1 0 4.040313 11.808205 5.989473 33 1 0 0.808822 12.516341 3.463567 34 1 0 0.910399 7.951876 5.318847 35 1 0 -2.220222 8.954798 4.134209 36 1 0 -2.757279 7.022426 8.944769 37 1 0 -1.011243 6.828226 10.485282 38 1 0 0.658483 5.828176 11.986266 39 1 0 3.170747 4.942647 8.607254 40 1 0 1.476441 5.926240 7.098850 41 1 0 1.959884 8.709347 2.426610 42 1 0 0.479565 10.958417 -0.910327 43 1 0 -1.564994 11.557350 0.433656 44 1 0 -0.945209 11.045682 4.897786 45 1 0 -0.212624 10.060263 6.175711 46 1 0 -0.491519 6.482559 3.613375 47 1 0 -2.267478 6.499476 3.599095 48 1 0 -1.363890 7.424741 2.388713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901264 0.000000 3 F 8.727651 5.419668 0.000000 4 O 4.650510 4.243977 4.788979 0.000000 5 N 5.469882 3.870667 5.516617 2.841232 0.000000 6 N 5.987049 5.179802 6.102150 3.093845 1.352270 7 N 7.658841 5.284118 5.430386 4.457724 2.190518 8 N 2.553277 5.243184 7.423702 2.767269 4.371832 9 N 9.349255 12.644033 13.133936 8.985440 10.101409 10 C 7.263365 5.821139 6.005596 4.045605 2.083409 11 C 6.608118 3.979112 5.086317 3.773094 1.344490 12 C 4.096048 3.021592 5.801612 2.419238 1.447226 13 C 4.035479 2.884461 4.879122 1.403984 2.488311 14 C 2.848648 2.997897 5.891176 2.440961 3.846009 15 C 3.717965 3.810203 5.632245 2.952150 5.045039 16 C 1.733639 4.214200 7.179392 2.945303 4.277638 17 C 1.718208 6.316260 9.540542 4.987853 5.936257 18 C 2.539790 6.325462 8.793032 4.081118 5.338723 19 C 8.192151 11.532604 12.240035 7.956182 9.109833 20 C 3.986314 7.606270 9.485944 4.748462 6.030587 21 C 4.704673 8.678568 10.823498 6.058287 6.999645 22 C 6.078954 9.901266 11.615138 6.939423 7.898122 23 C 6.761056 10.172134 11.201846 6.741593 7.946353 24 C 6.292585 9.280140 9.915501 5.595430 7.107148 25 C 4.975566 7.967152 8.986404 4.466720 6.100680 26 C 5.264353 2.374255 3.622486 2.358092 2.978495 27 C 6.429142 3.622802 2.346781 2.645313 3.597941 28 C 7.599288 4.075310 1.344366 4.029621 4.598272 29 C 7.842124 3.614904 2.351110 4.943147 5.072249 30 C 6.921839 2.342385 3.607843 4.795042 4.651304 31 C 5.598015 1.354938 4.065017 3.684363 3.641975 32 H 8.062089 6.896023 6.635595 4.773015 3.124954 33 H 6.769769 3.354445 4.881361 4.250814 2.133451 34 H 4.132134 4.782633 5.735368 0.973935 3.229598 35 H 2.847950 2.274831 6.229791 3.357116 4.116288 36 H 2.454288 7.226802 10.619352 6.050454 6.861523 37 H 4.432634 8.681720 11.345439 6.559159 7.245924 38 H 6.777955 10.755486 12.654115 7.956349 8.735954 39 H 7.115138 9.725999 9.761211 5.784358 7.439345 40 H 4.914738 7.361723 7.994549 3.630734 5.624715 41 H 6.572051 4.511423 2.587430 2.246500 3.717426 42 H 8.876340 4.501173 2.595683 5.986466 6.034176 43 H 7.360542 2.554938 4.506250 5.764465 5.385234 44 H 4.132624 2.332607 6.142771 3.360189 2.075690 45 H 3.539678 3.866573 6.737625 2.711295 2.044939 46 H 4.209244 4.652921 5.517720 2.613213 5.167154 47 H 3.468008 4.386189 6.609975 3.937024 5.954478 48 H 4.613098 3.476618 4.914477 3.345842 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466277 6.425749 0.000000 9 N 9.121845 11.215992 7.624809 0.000000 10 C 1.319993 1.359449 5.751704 9.905479 0.000000 11 C 2.203584 1.321106 5.646264 11.277125 2.087858 12 C 2.437071 3.601743 3.345022 9.963102 3.473958 13 C 3.301817 4.374567 2.956514 9.969786 4.273071 14 C 4.629199 5.867725 2.474663 10.037619 5.725435 15 C 5.747577 6.877165 3.182677 10.375806 6.759743 16 C 4.751675 6.433604 1.302750 8.885383 6.010565 17 C 6.074911 8.066744 2.305095 7.760352 7.393114 18 C 5.271910 7.377778 1.379617 6.862357 6.578156 19 C 8.198785 10.349529 6.482547 1.159762 9.067791 20 C 5.635724 7.863681 2.463308 5.387724 6.864552 21 C 6.519818 8.772163 3.726308 4.831174 7.710762 22 C 7.227561 9.482824 4.871052 3.508569 8.311815 23 C 7.153003 9.366028 5.079815 2.595338 8.141833 24 C 6.354192 8.517676 4.247549 3.509688 7.340454 25 C 5.544560 7.727462 2.868411 4.832473 6.661411 26 C 3.999072 4.278360 4.421819 11.311944 4.595116 27 C 4.340789 4.331371 5.189454 11.487471 4.671012 28 C 5.404084 4.863807 6.540567 12.802503 5.484758 29 C 6.097781 5.325613 7.210184 13.886410 6.163873 30 C 5.860439 5.278690 6.682697 13.750778 6.106324 31 C 4.879507 4.774118 5.351742 12.528674 5.370907 32 H 2.099124 2.151190 6.384299 9.621876 1.080776 33 H 3.231719 2.148383 6.121984 12.214867 3.147493 34 H 3.256521 5.001555 1.932128 8.131672 4.376004 35 H 5.106170 6.103946 3.316628 10.931513 6.142493 36 H 6.946019 8.964583 3.347760 7.718093 8.253400 37 H 6.884471 9.092599 4.065608 5.634828 8.101360 38 H 8.045747 10.285275 5.828035 3.490534 9.100092 39 H 6.616502 8.665117 4.887767 3.492548 7.479839 40 H 5.157652 7.224540 2.525038 5.646187 6.244761 41 H 4.131900 4.405594 4.940072 10.687224 4.474605 42 H 7.034224 6.032964 8.284964 14.889188 6.972345 43 H 6.659170 5.958229 7.441031 14.659766 6.880456 44 H 3.261387 3.970541 4.038111 10.876871 4.124677 45 H 2.518829 4.195169 2.735918 9.114865 3.753238 46 H 5.642684 6.904493 3.002820 9.652540 6.638745 47 H 6.654663 7.874614 3.486497 10.575553 7.730426 48 H 6.076205 6.861435 4.185288 11.332536 6.939938 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344114 1.553577 0.000000 14 C 4.760929 2.549608 1.563919 0.000000 15 C 5.838082 3.921390 2.560045 1.535504 0.000000 16 C 5.441907 2.967723 2.521317 1.506432 2.487557 17 C 7.219210 4.774213 4.810587 3.917154 4.684434 18 C 6.664592 4.354531 4.256960 3.669097 4.360140 19 C 10.323023 8.892311 8.891044 8.910297 9.277746 20 C 7.366817 5.318008 5.262201 4.931707 5.495555 21 C 8.335776 6.337905 6.492815 6.137824 6.787533 22 C 9.205743 7.409722 7.555120 7.334372 7.902893 23 C 9.208272 7.603554 7.589340 7.528765 7.943050 24 C 8.340349 6.779545 6.571192 6.589642 6.879566 25 C 7.376784 5.594064 5.323365 5.230159 5.568490 26 C 3.218078 2.512288 1.526221 2.538057 3.003931 27 C 3.600943 3.567149 2.532943 3.629298 3.682724 28 C 4.234254 4.701983 3.806366 4.779176 4.685949 29 C 4.540729 5.063708 4.350782 5.133815 5.127423 30 C 4.237572 4.383094 3.849033 4.427694 4.660357 31 C 3.580686 3.107859 2.563036 3.125061 3.626167 32 H 3.131378 4.460434 5.201285 6.634619 7.614162 33 H 1.080494 2.855933 3.535332 4.813855 5.836630 34 H 4.362646 2.651985 1.924584 2.492043 3.080528 35 H 4.876598 2.751084 2.166612 1.092192 2.154733 36 H 8.143541 5.732300 5.869621 4.953862 5.684364 37 H 8.574731 6.486780 6.781583 6.303525 7.067469 38 H 10.033834 8.262158 8.511584 8.263925 8.883483 39 H 8.593093 7.242945 6.916101 7.065053 7.216748 40 H 6.843474 5.128126 4.620074 4.608419 4.789634 41 H 3.903539 3.806569 2.724850 3.871202 3.833400 42 H 5.364313 6.108237 5.433626 6.185574 6.095496 43 H 4.894788 5.066186 4.698287 5.102184 5.373524 44 H 2.736719 1.090445 2.190121 2.809624 4.228236 45 H 3.309679 1.090355 2.180557 2.760709 4.197413 46 H 6.018479 4.219268 2.780643 2.169148 1.091988 47 H 6.795579 4.715995 3.511012 2.171888 1.092396 48 H 5.800412 4.242642 2.824533 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613939 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717021 3.034925 2.503582 3.719740 1.400148 22 C 5.972975 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792386 24 C 5.538283 4.939196 3.764731 2.454094 2.420861 25 C 4.155605 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243180 5.749485 10.262250 6.751164 27 C 4.882608 7.241884 6.556935 10.503495 7.366946 28 C 6.138331 8.535604 7.910959 11.839781 8.748548 29 C 6.585651 8.991123 8.552287 12.884181 9.541135 30 C 5.873829 8.213050 7.955472 12.697143 9.080789 31 C 4.527286 6.847154 6.598107 11.453729 7.747832 32 H 6.805518 8.009973 7.106794 8.879417 7.184019 33 H 5.698576 7.610976 7.192387 11.229774 8.046711 34 H 2.457995 4.200521 3.180667 7.074630 3.776408 35 H 2.119984 4.266778 4.328938 9.790771 5.699073 36 H 3.489964 1.079757 2.208547 6.611136 2.939758 37 H 4.822920 2.753654 2.729097 4.584930 2.160949 38 H 6.859834 5.077511 4.648855 2.674877 3.403760 39 H 6.179780 5.875618 4.633397 2.675720 3.403881 40 H 3.777962 4.022724 2.686196 4.594123 2.150692 41 H 4.904759 7.145197 6.286115 9.746334 6.909143 42 H 7.650927 10.058977 9.630202 13.903070 10.613133 43 H 6.517113 8.771362 8.654343 13.588152 9.854692 44 H 3.358105 5.097091 4.952378 9.789570 6.060388 45 H 2.577495 3.928720 3.507314 8.031042 4.422313 46 H 2.771910 4.807057 4.203499 8.591553 5.103906 47 H 2.697658 4.501467 4.416764 9.467831 5.611440 48 H 3.440310 5.716732 5.412955 10.250692 6.539066 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007197 9.044285 9.000868 7.907678 6.705009 27 C 8.681529 9.584465 9.342074 8.136469 7.060620 28 C 10.064738 10.967885 10.702901 9.477258 8.425694 29 C 10.819727 11.822546 11.684539 10.514457 9.381442 30 C 10.294130 11.397378 11.421884 10.345901 9.123427 31 C 8.937383 10.064963 10.149442 9.123952 7.869183 32 H 7.940642 8.373285 8.098142 7.350416 6.863161 33 H 9.044901 10.002120 10.062689 9.176378 8.129679 34 H 5.095223 5.981323 5.821099 4.711783 3.530212 35 H 6.793312 8.061525 8.386156 7.534946 6.162567 36 H 2.942461 4.261708 5.272139 5.280898 4.280839 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242462 9.030486 8.656133 7.397789 6.423744 42 H 11.897792 12.889503 12.723568 11.533885 10.422742 43 H 11.020917 12.176329 12.284282 11.254730 9.999547 44 H 6.997760 8.150170 8.470745 7.718417 6.494129 45 H 5.340767 6.428819 6.725059 6.024358 4.851010 46 H 6.462653 7.449670 7.320080 6.160172 4.928758 47 H 6.816854 7.974125 8.116880 7.144113 5.827931 48 H 7.844609 8.946764 8.938890 7.825407 6.543265 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393949 1.384266 32 H 5.566457 5.501272 6.282328 7.051036 7.103053 33 H 3.044340 3.530614 3.905560 3.892640 3.446272 34 H 3.196982 3.608852 4.993297 5.876875 5.635211 35 H 2.757779 4.039496 4.998067 5.054815 4.098669 36 H 7.296757 8.317022 9.605669 10.030734 9.208133 37 H 8.305081 9.120039 10.488737 11.129243 10.479340 38 H 10.015573 10.600525 11.984775 12.809252 12.338363 39 H 8.135283 8.179770 9.467705 10.597803 10.570793 40 H 5.900510 6.141381 7.484830 8.489596 8.322630 41 H 2.145856 1.081632 2.146142 3.402920 3.867539 42 H 3.907949 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750510 3.990038 4.925184 4.984091 4.055949 45 H 3.461275 4.469462 5.690254 6.121067 5.430030 46 H 3.332323 3.678553 4.771525 5.477289 5.249526 47 H 4.010722 4.743407 5.667717 5.991363 5.427280 48 H 2.669063 3.205879 3.957431 4.272399 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408697 0.000000 33 H 2.985958 4.162234 0.000000 34 H 4.435169 5.011724 4.928156 0.000000 35 H 2.823040 7.125885 4.723288 3.494282 0.000000 36 H 7.844652 8.822966 8.540712 5.240520 5.211908 37 H 9.100586 8.398257 9.218014 5.625598 6.805885 38 H 10.991390 9.119159 10.834692 7.002003 8.928467 39 H 9.425132 7.398974 9.455001 4.997824 8.072672 40 H 7.126274 6.511658 7.555821 2.755362 5.623752 41 H 3.366938 5.159952 4.110161 3.168630 4.522103 42 H 3.386794 7.810782 4.654727 6.930188 6.062233 43 H 2.135497 7.896170 3.966739 6.556836 4.571289 44 H 2.819282 5.160296 2.701193 3.632108 2.565249 45 H 4.112932 4.601898 3.798868 2.537852 3.069239 46 H 4.259588 7.385517 6.174128 2.651962 3.061315 47 H 4.434029 8.583982 6.759042 3.894344 2.513402 48 H 3.078325 7.834900 5.639183 3.746458 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726983 2.457852 0.000000 39 H 6.291334 4.956958 4.302715 0.000000 40 H 4.746939 4.297682 4.956361 2.472531 0.000000 41 H 8.220932 8.792520 10.068854 7.338567 5.459783 42 H 11.094688 12.212325 13.880688 11.576540 9.511229 43 H 9.717310 11.122340 13.085491 11.532096 9.240376 44 H 5.987342 7.000816 8.946550 8.243075 6.075999 45 H 4.834398 5.445756 7.240990 6.599211 4.560184 46 H 5.817980 6.900197 8.476794 6.381406 4.041150 47 H 5.393479 7.007552 8.908229 7.555108 5.156919 48 H 6.714556 8.126169 9.937406 8.086654 5.700735 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472665 5.980950 4.535900 0.000000 45 H 4.538780 7.176193 6.086162 1.772237 0.000000 46 H 3.518007 6.437405 6.084116 4.762105 4.409458 47 H 4.912111 6.911098 6.007959 4.909479 4.851863 48 H 3.563583 5.173863 4.576150 4.425151 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729809 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5144806857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4720261532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000012 -0.000007 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543443 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 0.000000091 0.000001741 0.000001041 2 9 0.000000340 0.000001722 0.000001136 3 9 -0.000001249 -0.000000216 -0.000000547 4 8 -0.000000349 -0.000000181 -0.000000260 5 7 0.000001247 -0.000000360 0.000000098 6 7 0.000001694 -0.000001221 -0.000000054 7 7 0.000001819 -0.000001225 -0.000000059 8 7 -0.000000322 0.000000229 -0.000000006 9 7 0.000000066 -0.000003052 -0.000001818 10 6 0.000001826 -0.000001484 -0.000000538 11 6 0.000001672 -0.000000252 0.000000196 12 6 0.000000846 0.000000223 0.000000435 13 6 -0.000000119 0.000000400 0.000000202 14 6 -0.000000498 0.000001124 0.000000542 15 6 -0.000001511 0.000001330 0.000000332 16 6 -0.000000240 0.000001037 0.000000478 17 6 0.000000160 0.000000998 0.000000632 18 6 -0.000000051 0.000000256 0.000000246 19 6 -0.000000392 -0.000002500 -0.000001682 20 6 -0.000000079 -0.000000402 -0.000000287 21 6 0.000000351 -0.000000429 -0.000000263 22 6 0.000000464 -0.000001198 -0.000000565 23 6 -0.000000116 -0.000001790 -0.000001044 24 6 -0.000000558 -0.000001781 -0.000001185 25 6 -0.000000601 -0.000001047 -0.000000807 26 6 -0.000000239 0.000000634 0.000000309 27 6 -0.000000696 0.000000185 -0.000000161 28 6 -0.000000991 0.000000328 -0.000000042 29 6 -0.000000633 0.000000891 0.000000355 30 6 -0.000000238 0.000001376 0.000000751 31 6 -0.000000073 0.000001303 0.000000763 32 1 0.000002012 -0.000002191 -0.000000704 33 1 0.000001556 0.000000078 0.000000575 34 1 -0.000000413 -0.000000330 -0.000000258 35 1 -0.000000180 0.000001625 0.000000965 36 1 0.000000342 0.000001142 0.000000810 37 1 0.000000809 -0.000000066 0.000000158 38 1 0.000000736 -0.000001247 -0.000000586 39 1 -0.000000980 -0.000002187 -0.000001582 40 1 -0.000000923 -0.000000958 -0.000000826 41 1 -0.000000895 -0.000000376 -0.000000499 42 1 -0.000000812 0.000001004 0.000000372 43 1 -0.000000035 0.000001876 0.000001152 44 1 0.000001220 0.000000801 0.000000883 45 1 0.000001118 0.000000186 0.000000461 46 1 -0.000001760 0.000000742 -0.000000068 47 1 -0.000001757 0.000001790 0.000000537 48 1 -0.000001661 0.000001471 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000593 RMS 0.000000111 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 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 24 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -9.60D-11 DEPred=-6.73D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- -0.05342 0.00000 0.00074 0.00181 0.00349 Eigenvalues --- 0.00557 0.00631 0.00700 0.00839 0.01143 Eigenvalues --- 0.01484 0.01652 0.01749 0.01856 0.01940 Eigenvalues --- 0.02026 0.02112 0.02148 0.02153 0.02189 Eigenvalues --- 0.02197 0.02210 0.02217 0.02236 0.02254 Eigenvalues --- 0.02259 0.02293 0.02363 0.02473 0.02500 Eigenvalues --- 0.02631 0.03013 0.03174 0.03662 0.04246 Eigenvalues --- 0.04350 0.04603 0.04822 0.05418 0.05492 Eigenvalues --- 0.05556 0.05703 0.05944 0.07003 0.07638 Eigenvalues --- 0.07913 0.08366 0.08447 0.08563 0.10275 Eigenvalues --- 0.11441 0.12877 0.13639 0.13792 0.14710 Eigenvalues --- 0.15089 0.15681 0.15768 0.15883 0.15942 Eigenvalues --- 0.15979 0.16019 0.16042 0.16401 0.17437 Eigenvalues --- 0.18016 0.18230 0.19216 0.19541 0.21552 Eigenvalues --- 0.21644 0.21975 0.22357 0.22516 0.22959 Eigenvalues --- 0.23049 0.23497 0.23991 0.24318 0.24572 Eigenvalues --- 0.24964 0.25259 0.25639 0.25970 0.27038 Eigenvalues --- 0.27698 0.29170 0.29376 0.29717 0.31378 Eigenvalues --- 0.31835 0.32533 0.33790 0.34059 0.34202 Eigenvalues --- 0.34478 0.34544 0.34738 0.35005 0.35338 Eigenvalues --- 0.35462 0.35486 0.35553 0.35585 0.35610 Eigenvalues --- 0.35839 0.35863 0.36042 0.36443 0.37152 Eigenvalues --- 0.37746 0.38821 0.40004 0.41473 0.41979 Eigenvalues --- 0.42972 0.43606 0.44665 0.45041 0.45176 Eigenvalues --- 0.45866 0.46347 0.46672 0.47126 0.47844 Eigenvalues --- 0.48271 0.48807 0.50578 0.51104 0.52646 Eigenvalues --- 0.53088 0.53691 0.55658 0.57325 0.60673 Eigenvalues --- 0.65685 0.68102 1.18376 Eigenvalue 2 is 1.32D-12 Eigenvector: D19 D18 D17 D67 D6 1 0.25924 0.22842 0.21580 0.19930 -0.18042 D68 D7 D62 D60 D9 1 0.17105 -0.16957 -0.16718 -0.16635 0.15708 Use linear search instead of GDIIS. RFO step: Lambda=-5.34249891D-02 EMin=-5.34249859D-02 I= 1 Eig= -5.34D-02 Dot1= -2.55D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= -2.55D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.27D-08. Quartic linear search produced a step of -0.11490. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03627231 RMS(Int)= 0.00020838 Iteration 2 RMS(Cart)= 0.00049263 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.01343 -0.01344 3.26266 R2 3.24694 0.00000 0.00000 -0.00517 -0.00517 3.24177 R3 2.56046 0.00000 0.00000 -0.00091 -0.00091 2.55955 R4 2.54048 0.00000 0.00000 -0.00302 -0.00302 2.53746 R5 2.65315 0.00000 0.00000 -0.00372 -0.00372 2.64943 R6 1.84047 0.00000 0.00000 -0.00027 -0.00027 1.84021 R7 2.55542 0.00000 0.00000 0.00780 0.00779 2.56321 R8 2.54072 0.00000 0.00000 -0.00054 -0.00054 2.54018 R9 2.73486 0.00000 0.00000 0.01895 0.01895 2.75381 R10 2.49443 0.00000 0.00000 0.00810 0.00809 2.50252 R11 2.56899 0.00000 0.00000 -0.00432 -0.00432 2.56467 R12 2.49653 0.00000 0.00000 -0.00242 -0.00241 2.49411 R13 2.46184 0.00000 0.00000 0.00280 0.00280 2.46464 R14 2.60710 0.00000 0.00000 0.00284 0.00284 2.60994 R15 2.19163 0.00000 0.00000 0.00336 0.00336 2.19500 R16 2.04237 0.00000 0.00000 -0.00069 -0.00069 2.04168 R17 2.04184 0.00000 0.00000 -0.00542 -0.00542 2.03642 R18 2.93584 0.00000 0.00000 0.00410 0.00410 2.93994 R19 2.06064 0.00000 0.00000 0.00521 0.00521 2.06585 R20 2.06047 0.00000 0.00000 0.00106 0.00106 2.06153 R21 2.95538 0.00000 0.00000 0.00208 0.00208 2.95746 R22 2.88414 0.00000 0.00000 -0.00248 -0.00248 2.88166 R23 2.90168 0.00000 0.00000 -0.00252 -0.00252 2.89916 R24 2.84674 0.00000 0.00000 -0.01423 -0.01423 2.83251 R25 2.06394 0.00000 0.00000 -0.00475 -0.00475 2.05920 R26 2.06356 0.00000 0.00000 -0.00191 -0.00191 2.06165 R27 2.06433 0.00000 0.00000 -0.00016 -0.00016 2.06417 R28 2.06411 0.00000 0.00000 0.00103 0.00103 2.06514 R29 2.58132 0.00000 0.00000 0.00313 0.00314 2.58446 R30 2.04045 0.00000 0.00000 0.00453 0.00453 2.04497 R31 2.78682 0.00000 0.00000 -0.00709 -0.00709 2.77973 R32 2.71285 0.00000 0.00000 -0.00800 -0.00800 2.70485 R33 2.64590 0.00000 0.00000 0.00216 0.00216 2.64806 R34 2.64512 0.00000 0.00000 -0.00467 -0.00467 2.64045 R35 2.61840 0.00000 0.00000 -0.00385 -0.00385 2.61455 R36 2.04930 0.00000 0.00000 0.00152 0.00152 2.05082 R37 2.64485 0.00000 0.00000 0.00143 0.00143 2.64628 R38 2.04823 0.00000 0.00000 -0.00118 -0.00118 2.04706 R39 2.64379 0.00000 0.00000 -0.00549 -0.00549 2.63831 R40 2.61944 0.00000 0.00000 -0.00139 -0.00139 2.61805 R41 2.04843 0.00000 0.00000 -0.00194 -0.00194 2.04649 R42 2.04765 0.00000 0.00000 0.00348 0.00348 2.05113 R43 2.63372 0.00000 0.00000 -0.00019 -0.00019 2.63352 R44 2.63588 0.00000 0.00000 0.00253 0.00253 2.63842 R45 2.61795 0.00000 0.00000 -0.00007 -0.00007 2.61788 R46 2.04399 0.00000 0.00000 0.00109 0.00109 2.04508 R47 2.61728 0.00000 0.00000 -0.00259 -0.00260 2.61468 R48 2.62747 0.00000 0.00000 -0.00062 -0.00062 2.62685 R49 2.04688 0.00000 0.00000 0.00050 0.00050 2.04738 R50 2.61588 0.00000 0.00000 0.00138 0.00139 2.61727 R51 2.04734 0.00000 0.00000 -0.00067 -0.00067 2.04667 A1 1.56315 0.00000 0.00000 0.00683 0.00684 1.56999 A2 1.86167 0.00000 0.00000 0.01173 0.01173 1.87340 A3 1.91280 0.00000 0.00000 -0.00897 -0.00898 1.90381 A4 2.11194 0.00000 0.00000 0.01571 0.01571 2.12766 A5 2.25652 0.00000 0.00000 -0.00646 -0.00646 2.25005 A6 1.78807 0.00000 0.00000 0.00826 0.00823 1.79631 A7 1.78562 0.00000 0.00000 0.00830 0.00830 1.79393 A8 1.95793 0.00000 0.00000 -0.01184 -0.01182 1.94610 A9 2.00928 0.00000 0.00000 -0.01105 -0.01106 1.99823 A10 2.12265 0.00000 0.00000 0.00506 0.00506 2.12772 A11 2.15123 0.00000 0.00000 0.00598 0.00599 2.15721 A12 1.92898 0.00000 0.00000 0.00354 0.00350 1.93248 A13 2.14433 0.00000 0.00000 -0.01211 -0.01215 2.13219 A14 2.20985 0.00000 0.00000 0.00868 0.00864 2.21849 A15 1.95456 0.00000 0.00000 -0.01041 -0.01041 1.94415 A16 1.90153 0.00000 0.00000 0.00225 0.00225 1.90378 A17 1.85947 0.00000 0.00000 0.00574 0.00571 1.86518 A18 1.93092 0.00000 0.00000 0.00328 0.00328 1.93420 A19 1.91786 0.00000 0.00000 -0.00258 -0.00257 1.91529 A20 1.89739 0.00000 0.00000 0.00211 0.00210 1.89949 A21 1.91399 0.00000 0.00000 0.00114 0.00113 1.91513 A22 1.92941 0.00000 0.00000 -0.00772 -0.00776 1.92165 A23 1.86923 0.00000 0.00000 0.00439 0.00435 1.87359 A24 1.91528 0.00000 0.00000 0.00717 0.00725 1.92253 A25 1.90793 0.00000 0.00000 -0.02124 -0.02127 1.88666 A26 1.92741 0.00000 0.00000 0.01585 0.01590 1.94331 A27 1.94380 0.00000 0.00000 -0.00411 -0.00411 1.93970 A28 1.92672 0.00000 0.00000 -0.00454 -0.00453 1.92219 A29 1.88490 0.00000 0.00000 0.01148 0.01148 1.89638 A30 1.91493 0.00000 0.00000 0.00495 0.00494 1.91987 A31 1.90248 0.00000 0.00000 -0.00175 -0.00174 1.90074 A32 1.88983 0.00000 0.00000 -0.00604 -0.00602 1.88381 A33 1.92241 0.00000 0.00000 -0.00312 -0.00312 1.91929 A34 1.92577 0.00000 0.00000 -0.00066 -0.00066 1.92511 A35 1.92865 0.00000 0.00000 0.00224 0.00224 1.93089 A36 1.89887 0.00000 0.00000 -0.00157 -0.00158 1.89730 A37 1.89637 0.00000 0.00000 0.00411 0.00411 1.90048 A38 1.89103 0.00000 0.00000 -0.00094 -0.00094 1.89008 A39 1.98467 0.00000 0.00000 0.00494 0.00492 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0.00000 0.01366 0.01364 0.32280 D68 -2.84762 0.00000 0.00000 0.00041 0.00042 -2.84720 D69 -0.01465 0.00000 0.00000 0.00227 0.00224 -0.01241 D70 3.13785 0.00000 0.00000 0.01675 0.01684 -3.12850 D71 3.10412 0.00000 0.00000 -0.01185 -0.01193 3.09219 D72 -0.02657 0.00000 0.00000 0.00264 0.00266 -0.02391 D73 2.83219 0.00000 0.00000 -0.01137 -0.01141 2.82078 D74 -0.30738 0.00000 0.00000 -0.01334 -0.01338 -0.32076 D75 -0.32080 0.00000 0.00000 -0.02637 -0.02634 -0.34713 D76 2.82281 0.00000 0.00000 -0.02834 -0.02830 2.79451 D77 3.13210 0.00000 0.00000 -0.00095 -0.00096 3.13114 D78 -0.02834 0.00000 0.00000 0.00137 0.00136 -0.02698 D79 -0.01149 0.00000 0.00000 0.00099 0.00099 -0.01050 D80 3.11125 0.00000 0.00000 0.00331 0.00331 3.11456 D81 -3.13573 0.00000 0.00000 0.00301 0.00301 -3.13273 D82 -0.00036 0.00000 0.00000 -0.00003 -0.00003 -0.00039 D83 0.00783 0.00000 0.00000 0.00108 0.00108 0.00891 D84 -3.13998 0.00000 0.00000 -0.00196 -0.00195 3.14125 D85 0.00728 0.00000 0.00000 -0.00214 -0.00214 0.00514 D86 3.13913 0.00000 0.00000 0.00116 0.00116 3.14029 D87 -3.11572 0.00000 0.00000 -0.00442 -0.00442 -3.12014 D88 0.01613 0.00000 0.00000 -0.00112 -0.00113 0.01501 D89 3.13837 0.00000 0.00000 -0.00036 -0.00036 3.13801 D90 0.00069 0.00000 0.00000 0.00122 0.00122 0.00191 D91 0.00649 0.00000 0.00000 -0.00361 -0.00361 0.00288 D92 -3.13118 0.00000 0.00000 -0.00203 -0.00204 -3.13322 D93 3.14122 0.00000 0.00000 0.00237 0.00237 -3.13960 D94 0.00261 0.00000 0.00000 0.00440 0.00440 0.00701 D95 -0.00430 0.00000 0.00000 0.00079 0.00079 -0.00350 D96 3.14028 0.00000 0.00000 0.00282 0.00282 -3.14008 D97 -0.00003 0.00000 0.00000 -0.00193 -0.00193 -0.00196 D98 -3.13537 0.00000 0.00000 0.00111 0.00110 -3.13427 D99 3.13858 0.00000 0.00000 -0.00394 -0.00393 3.13464 D100 0.00323 0.00000 0.00000 -0.00090 -0.00090 0.00233 D101 -3.10928 0.00000 0.00000 0.00357 0.00357 -3.10571 D102 0.02670 0.00000 0.00000 0.00706 0.00707 0.03376 D103 0.00159 0.00000 0.00000 0.00276 0.00275 0.00434 D104 3.13757 0.00000 0.00000 0.00625 0.00625 -3.13937 D105 -0.02270 0.00000 0.00000 0.01341 0.01342 -0.00929 D106 3.10817 0.00000 0.00000 -0.00466 -0.00466 3.10352 D107 -3.13280 0.00000 0.00000 0.01439 0.01440 -3.11840 D108 -0.00192 0.00000 0.00000 -0.00368 -0.00367 -0.00560 D109 3.13943 0.00000 0.00000 0.00023 0.00023 3.13967 D110 -0.00022 0.00000 0.00000 0.00272 0.00272 0.00250 D111 0.00350 0.00000 0.00000 -0.00330 -0.00329 0.00021 D112 -3.13616 0.00000 0.00000 -0.00081 -0.00081 -3.13696 D113 -3.14057 0.00000 0.00000 -0.00478 -0.00479 3.13783 D114 0.00031 0.00000 0.00000 0.00280 0.00282 0.00312 D115 -0.00092 0.00000 0.00000 -0.00729 -0.00729 -0.00821 D116 3.13996 0.00000 0.00000 0.00029 0.00031 3.14027 D117 0.00062 0.00000 0.00000 0.00625 0.00625 0.00687 D118 3.14118 0.00000 0.00000 0.00228 0.00230 -3.13970 D119 -3.14024 0.00000 0.00000 -0.00141 -0.00140 3.14154 D120 0.00032 0.00000 0.00000 -0.00538 -0.00535 -0.00503 D121 3.13188 0.00000 0.00000 -0.01862 -0.01862 3.11326 D122 0.00082 0.00000 0.00000 -0.00088 -0.00087 -0.00006 D123 -0.00870 0.00000 0.00000 -0.01473 -0.01471 -0.02341 D124 -3.13976 0.00000 0.00000 0.00301 0.00304 -3.13673 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.128372 0.000006 NO RMS Displacement 0.036449 0.000004 NO Predicted change in Energy=-4.171672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008165 7.882771 6.659706 2 9 0 -1.996797 10.847335 2.859565 3 9 0 2.428566 9.499800 0.036585 4 8 0 1.052743 8.369921 4.476941 5 7 0 1.119520 11.144346 5.074772 6 7 0 2.163213 10.900469 5.906056 7 7 0 2.710251 12.499062 4.412435 8 7 0 -0.514468 7.365282 6.495300 9 7 0 3.821157 4.344174 11.939748 10 6 0 3.092242 11.736384 5.468040 11 6 0 1.469578 12.102477 4.199371 12 6 0 -0.118468 10.379079 5.147864 13 6 0 -0.080722 9.146842 4.198907 14 6 0 -1.377626 8.289179 4.377051 15 6 0 -1.367060 7.070253 3.445503 16 6 0 -1.510132 7.844126 5.802209 17 6 0 -2.234547 7.216809 8.038421 18 6 0 -0.908488 7.014631 7.771735 19 6 0 3.007322 4.779138 11.234300 20 6 0 0.096186 6.446769 8.683829 21 6 0 -0.111091 6.422785 10.069498 22 6 0 0.841275 5.872828 10.909015 23 6 0 2.019229 5.344423 10.366621 24 6 0 2.239967 5.370591 8.988299 25 6 0 1.278917 5.921911 8.156557 26 6 0 0.056295 9.655127 2.767747 27 6 0 1.184984 9.331468 2.017127 28 6 0 1.328163 9.828922 0.732154 29 6 0 0.383523 10.652915 0.146390 30 6 0 -0.751405 10.979355 0.879645 31 6 0 -0.894172 10.480443 2.163751 32 1 0 4.067230 11.799190 5.929275 33 1 0 0.794417 12.459323 3.439040 34 1 0 0.887797 7.906323 5.317266 35 1 0 -2.241135 8.909144 4.137465 36 1 0 -2.798387 6.989936 8.933781 37 1 0 -1.012365 6.848448 10.498777 38 1 0 0.677606 5.857410 11.979724 39 1 0 3.150320 4.960687 8.568741 40 1 0 1.440046 5.939842 7.083322 41 1 0 1.947990 8.692834 2.442744 42 1 0 0.526079 11.026348 -0.860606 43 1 0 -1.519541 11.619450 0.463422 44 1 0 -0.958412 11.033879 4.901248 45 1 0 -0.223721 10.045291 6.181112 46 1 0 -0.481057 6.463023 3.636555 47 1 0 -2.255102 6.456918 3.613849 48 1 0 -1.361116 7.385345 2.399104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924691 0.000000 3 F 8.720009 5.419309 0.000000 4 O 4.636028 4.248903 4.783960 0.000000 5 N 5.494331 3.834943 5.459071 2.838890 0.000000 6 N 6.034703 5.156512 6.040113 3.111139 1.356394 7 N 7.685093 5.224549 5.312530 4.449865 2.191888 8 N 2.552127 5.247911 7.411654 2.745765 4.355358 9 N 9.329532 12.593230 13.046267 8.919880 10.033399 10 C 7.313369 5.787302 5.911300 4.058929 2.096855 11 C 6.626413 3.922526 5.002236 3.766002 1.344203 12 C 4.107015 2.997282 5.778035 2.420452 1.457254 13 C 4.027820 2.890824 4.872990 1.402016 2.489527 14 C 2.834491 3.038141 5.898504 2.433761 3.856752 15 C 3.699258 3.873789 5.650681 2.934016 5.043395 16 C 1.726527 4.232643 7.176142 2.932768 4.282019 17 C 1.715473 6.329123 9.538661 4.981976 5.954707 18 C 2.529609 6.324829 8.783196 4.066806 5.333008 19 C 8.169794 11.489143 12.165871 7.897848 9.056460 20 C 3.974440 7.593920 9.462337 4.723497 6.011634 21 C 4.706515 8.666929 10.797093 6.035109 6.982466 22 C 6.075746 9.878969 11.570832 6.903027 7.867956 23 C 6.742338 10.137377 11.142008 6.691492 7.902674 24 C 6.267080 9.246961 9.859975 5.545975 7.064513 25 C 4.946172 7.940292 8.947453 4.425323 6.066023 26 C 5.261132 2.375916 3.620917 2.359238 2.944586 27 C 6.421430 3.623712 2.344649 2.644379 3.555278 28 C 7.597836 4.076568 1.342767 4.028395 4.542268 29 C 7.848601 3.614560 2.350305 4.941011 5.007209 30 C 6.934761 2.342758 3.607222 4.796315 4.596376 31 C 5.606290 1.354456 4.065351 3.687225 3.601356 32 H 8.119919 6.863058 6.534233 4.791272 3.138150 33 H 6.765881 3.274931 4.796448 4.226958 2.123787 34 H 4.120828 4.796950 5.727017 0.973795 3.255348 35 H 2.829042 2.334377 6.242771 3.354942 4.143510 36 H 2.452056 7.240040 10.619819 6.049710 6.892102 37 H 4.448765 8.678581 11.328157 6.545385 7.240132 38 H 6.781562 10.734481 12.608387 7.921186 8.707775 39 H 7.078837 9.681950 9.691345 5.724119 7.387125 40 H 4.872475 7.330451 7.956568 3.584482 5.587833 41 H 6.557625 4.514085 2.582973 2.245817 3.691049 42 H 8.884146 4.498513 2.598992 5.985264 5.966138 43 H 7.387334 2.562310 4.501406 5.769264 5.334314 44 H 4.150077 2.298154 6.122905 3.364737 2.088089 45 H 3.557903 3.849643 6.714715 2.709322 2.058205 46 H 4.188246 4.703550 5.536037 2.587480 5.152194 47 H 3.446361 4.462223 6.632699 3.917441 5.957714 48 H 4.594881 3.549858 4.941063 3.333693 5.238592 6 7 8 9 10 6 N 0.000000 7 N 2.255140 0.000000 8 N 4.473782 6.410370 0.000000 9 N 9.063070 11.153330 7.587276 0.000000 10 C 1.324276 1.357165 5.759353 9.851858 0.000000 11 C 2.199711 1.319828 5.625722 11.208686 2.092029 12 C 2.460237 3.610656 3.324962 9.903051 3.500492 13 C 3.320362 4.367208 2.938624 9.910141 4.287671 14 C 4.657706 5.868144 2.466902 9.989234 5.749191 15 C 5.760876 6.857944 3.180443 10.319947 6.763786 16 C 4.779694 6.435180 1.304230 8.851085 6.036819 17 C 6.120182 8.093270 2.315586 7.755252 7.443662 18 C 5.292999 7.379645 1.381121 6.846402 6.603620 19 C 8.159252 10.306470 6.445872 1.161542 9.036606 20 C 5.641282 7.855470 2.450760 5.375624 6.877331 21 C 6.523523 8.768322 3.718320 4.825043 7.724577 22 C 7.214866 9.466024 4.852457 3.504125 8.309775 23 C 7.126501 9.333741 5.048823 2.592716 8.124323 24 C 6.331324 8.483797 4.216722 3.502106 7.324064 25 C 5.534688 7.702343 2.838895 4.823357 6.657655 26 C 3.979819 4.223322 4.411781 11.247490 4.565105 27 C 4.306096 4.254126 5.177650 11.414067 4.618447 28 C 5.349278 4.752292 6.532891 12.724293 5.401759 29 C 6.033435 5.198179 7.205802 13.809448 6.068857 30 C 5.810854 5.174281 6.682309 13.684292 6.033248 31 C 4.850657 4.703538 5.348899 12.468290 5.327965 32 H 2.105592 2.152213 6.400927 9.579332 1.080409 33 H 3.223320 2.149301 6.083022 12.135849 3.149520 34 H 3.307305 5.023277 1.909669 8.071604 4.421728 35 H 5.146996 6.122038 3.305189 10.884207 6.181313 36 H 7.005488 9.007671 3.362047 7.736554 8.321036 37 H 6.899004 9.101147 4.067290 5.631228 8.126995 38 H 8.032989 10.271663 5.811508 3.489039 9.099166 39 H 6.583714 8.619493 4.848908 3.491962 7.451698 40 H 5.149441 7.195167 2.489533 5.639213 6.240095 41 H 4.112724 4.352941 4.924358 10.611912 4.441275 42 H 6.963028 5.894443 8.282240 14.810742 6.865938 43 H 6.610739 5.853166 7.449273 14.599957 6.806498 44 H 3.282070 3.980552 4.024511 10.822982 4.150008 45 H 2.550380 4.213954 2.713981 9.056802 3.789971 46 H 5.642138 6.871696 2.997934 9.588617 6.628057 47 H 6.672395 7.861296 3.486788 10.521654 7.739824 48 H 6.088981 6.839564 4.182826 11.275131 6.941347 11 12 13 14 15 11 C 0.000000 12 C 2.528167 0.000000 13 C 3.337545 1.555749 0.000000 14 C 4.762287 2.558772 1.565018 0.000000 15 C 5.825642 3.924965 2.556268 1.534169 0.000000 16 C 5.438870 2.964942 2.512142 1.498901 2.484635 17 C 7.233851 4.778395 4.806855 3.910233 4.676421 18 C 6.656062 4.339163 4.242242 3.656288 4.350824 19 C 10.270646 8.841640 8.837963 8.863973 9.222244 20 C 7.347354 5.292654 5.237959 4.910696 5.474475 21 C 8.319603 6.314649 6.471881 6.123029 6.773033 22 C 9.177288 7.376873 7.522951 7.309503 7.874934 23 C 9.165609 7.559956 7.543797 7.489003 7.896032 24 C 8.297326 6.737663 6.525637 6.547423 6.828037 25 C 7.341326 5.556191 5.283161 5.190939 5.523940 26 C 3.168033 2.493914 1.524909 2.551824 3.027684 27 C 3.538597 3.549365 2.529083 3.636286 3.696793 28 C 4.148571 4.679093 3.803757 4.793473 4.715585 29 C 4.439302 5.034057 4.348181 5.156296 5.175341 30 C 4.149066 4.356448 3.850380 4.456574 4.716327 31 C 3.515971 3.084952 2.565552 3.151835 3.673678 32 H 3.135658 4.488583 5.218680 6.661534 7.619939 33 H 1.077628 2.842684 3.509387 4.794553 5.806384 34 H 4.381308 2.675030 1.930709 2.482483 3.047440 35 H 4.895977 2.772604 2.174319 1.089681 2.150427 36 H 8.171183 5.744686 5.870006 4.946754 5.672419 37 H 8.570145 6.472764 6.770446 6.299576 7.065670 38 H 10.008095 8.231253 8.481540 8.242458 8.859152 39 H 8.539406 7.193493 6.859954 7.010808 7.148746 40 H 6.804125 5.087415 4.573558 4.558790 4.731955 41 H 3.865266 3.798861 2.721379 3.868359 3.824637 42 H 5.258480 6.077509 5.431338 6.208804 6.146319 43 H 4.808893 5.044356 4.705087 5.140752 5.441622 44 H 2.744024 1.093202 2.196482 2.825579 4.242230 45 H 3.320628 1.090914 2.181008 2.769488 4.200194 46 H 5.993762 4.213196 2.771171 2.164952 1.090977 47 H 6.788845 4.722474 3.507978 2.170166 1.092309 48 H 5.788360 4.249976 2.825167 2.174733 1.092826 16 17 18 19 20 16 C 0.000000 17 C 2.432889 0.000000 18 C 2.220151 1.367636 0.000000 19 C 7.701244 6.605533 5.685099 0.000000 20 C 3.582820 2.538075 1.470970 4.214334 0.000000 21 C 4.710338 3.043815 2.503165 3.712524 1.401291 22 C 5.957735 4.416704 3.769338 2.448209 2.415786 23 C 6.287986 5.198168 4.253769 1.431343 2.782993 24 C 5.507521 4.932754 3.754419 2.446052 2.417987 25 C 4.125126 3.746351 2.475251 3.710231 1.397264 26 C 3.865408 6.242865 5.739593 10.206192 6.730170 27 C 4.878799 7.240232 6.547203 10.440350 7.345195 28 C 6.140097 8.538008 7.904337 11.773485 8.728451 29 C 6.592686 8.996959 8.547063 12.819022 9.521665 30 C 5.885318 8.222198 7.952649 12.640791 9.064659 31 C 4.535191 6.852713 6.592537 11.401816 7.730638 32 H 6.838541 8.072119 7.144538 8.862720 7.211461 33 H 5.674112 7.603478 7.163574 11.164598 8.009128 34 H 2.447265 4.198708 3.169570 7.020183 3.753758 35 H 2.107131 4.252235 4.309646 9.745169 5.674133 36 H 3.492275 1.082153 2.218711 6.624672 2.955682 37 H 4.826686 2.771781 2.734075 4.580493 2.164317 38 H 6.847987 5.085515 4.643493 2.673182 3.398281 39 H 6.139034 5.862433 4.618206 2.675558 3.398444 40 H 3.737794 4.005683 2.672957 4.586306 2.150479 41 H 4.895398 7.140299 6.274869 9.681459 6.886590 42 H 7.659360 10.066098 9.626483 13.837303 10.594980 43 H 6.538792 8.790625 8.659629 13.538617 9.845927 44 H 3.360156 5.102980 4.939286 9.744556 6.038350 45 H 2.577508 3.936157 3.490542 7.981648 4.394916 46 H 2.767038 4.797848 4.193648 8.528187 5.080201 47 H 2.695968 4.489398 4.405954 9.411659 5.588681 48 H 3.437122 5.709044 5.404393 10.194913 6.519388 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406119 1.400350 0.000000 24 C 2.793488 2.428525 1.396131 0.000000 25 C 2.417093 2.787466 2.401236 1.385412 0.000000 26 C 7.986966 9.011228 8.954226 7.862629 6.668657 27 C 8.659152 9.547042 9.290131 8.086951 7.023283 28 C 10.042868 10.929604 10.649472 9.427196 8.389810 29 C 10.798459 11.785282 11.632229 10.465595 9.345957 30 C 10.277438 11.366685 11.376801 10.303243 9.091392 31 C 8.920686 10.036013 10.107111 9.083385 7.836853 32 H 7.969035 8.386081 8.096194 7.350061 6.875891 33 H 9.012363 9.959148 10.005665 9.117785 8.076352 34 H 5.077635 5.950204 5.774033 4.662058 3.486035 35 H 6.775551 8.035818 8.346276 7.492144 6.121065 36 H 2.972049 4.289129 5.288683 5.292473 4.285927 37 H 1.085249 2.134505 3.386756 3.878566 3.405061 38 H 2.142581 1.083255 2.159909 3.409778 3.870703 39 H 3.876442 3.411829 2.158470 1.082955 2.143828 40 H 3.399486 3.872848 3.386743 2.143095 1.085411 41 H 8.219508 8.991941 8.602602 7.346212 6.385400 42 H 11.877119 12.852319 12.671401 11.485901 10.388998 43 H 11.012073 12.153499 12.246314 11.218541 9.973848 44 H 6.977890 8.122105 8.432471 7.681565 6.460255 45 H 5.315522 6.395055 6.681876 5.983550 4.812750 46 H 6.443698 7.415225 7.266118 6.102339 4.880648 47 H 6.802452 7.946582 8.068920 7.090167 5.780287 48 H 7.830966 8.919463 8.892324 7.774608 6.500745 26 27 28 29 30 26 C 0.000000 27 C 1.393601 0.000000 28 C 2.406552 1.385322 0.000000 29 C 2.823857 2.426565 1.383629 0.000000 30 C 2.443540 2.785498 2.381146 1.390067 0.000000 31 C 1.396190 2.380028 2.722631 2.394158 1.384999 32 H 5.538940 5.449945 6.196330 6.951648 7.027812 33 H 2.976402 3.458013 3.811971 3.778028 3.336222 34 H 3.201524 3.606975 4.991348 5.876735 5.641187 35 H 2.776833 4.051232 5.018169 5.085100 4.137446 36 H 7.298796 8.318060 9.610148 10.037938 9.218173 37 H 8.293872 9.106707 10.476079 11.117302 10.471877 38 H 9.983446 10.563136 11.945876 12.771497 12.308052 39 H 8.078509 8.117261 9.403833 10.535304 10.515229 40 H 5.860231 6.102009 7.448140 8.452829 8.287627 41 H 2.147125 1.082212 2.144994 3.400400 3.867583 42 H 3.907159 3.404133 2.148035 1.083428 2.159316 43 H 3.413464 3.868244 3.374556 2.157858 1.083049 44 H 2.735400 3.976242 4.905272 4.955260 4.027296 45 H 3.446984 4.453399 5.669771 6.095558 5.408926 46 H 3.351583 3.691371 4.799802 5.521227 5.298198 47 H 4.035714 4.758860 5.702137 6.049133 5.494490 48 H 2.701271 3.227371 3.997751 4.335377 3.949356 31 32 33 34 35 31 C 0.000000 32 H 6.366614 0.000000 33 H 2.897182 4.165135 0.000000 34 H 4.443666 5.063374 4.926079 0.000000 35 H 2.859867 7.166478 4.722938 3.491102 0.000000 36 H 7.851305 8.904643 8.544858 5.244702 5.196012 37 H 9.092746 8.437563 9.197079 5.619411 6.798724 38 H 10.963405 9.132481 10.795470 6.973562 8.906916 39 H 9.372808 7.387328 9.385822 4.936383 8.018374 40 H 7.089980 6.524253 7.496750 2.700182 5.571887 41 H 3.369164 5.128014 4.063222 3.163144 4.524117 42 H 3.385537 7.696722 4.540086 6.930476 6.092679 43 H 2.139986 7.817919 3.861877 6.568286 4.622234 44 H 2.793619 5.186484 2.691162 3.655566 2.596775 45 H 4.096103 4.642396 3.792507 2.560641 3.088249 46 H 4.298777 7.376866 6.133633 2.604163 3.054880 47 H 4.488170 8.594937 6.734908 3.857489 2.507545 48 H 3.138958 7.836522 5.610083 3.720846 2.473518 36 37 38 39 40 36 H 0.000000 37 H 2.378888 0.000000 38 H 4.758457 2.455883 0.000000 39 H 6.295890 4.961515 4.307346 0.000000 40 H 4.742491 4.301770 4.956093 2.467844 0.000000 41 H 8.219581 8.778675 10.030328 7.273401 5.419588 42 H 11.102915 12.200707 13.842505 11.514837 9.477018 43 H 9.737290 11.123311 13.063451 11.482288 9.210873 44 H 6.000025 6.989498 8.920606 8.198528 6.038482 45 H 4.851936 5.429917 7.209343 6.552719 4.520710 46 H 5.805881 6.893543 8.444982 6.306375 3.980522 47 H 5.374099 7.007134 8.885271 7.483866 5.094971 48 H 6.702544 8.124937 9.913589 8.018507 5.646051 41 42 43 44 45 41 H 0.000000 42 H 4.287102 0.000000 43 H 4.950411 2.507864 0.000000 44 H 4.468994 5.950019 4.511325 0.000000 45 H 4.529996 7.149159 6.070346 1.776269 0.000000 46 H 3.506781 6.485578 6.142961 4.766554 4.401549 47 H 4.902733 6.973909 6.092452 4.928222 4.857342 48 H 3.558316 5.238713 4.658283 4.442374 4.761571 46 47 48 46 H 0.000000 47 H 1.774201 0.000000 48 H 1.776646 1.771100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324286 0.0736853 0.0658287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.8943822301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.8517032307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.026235 0.004510 -0.005463 Rot= 1.000000 -0.000129 0.000237 -0.000631 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1361 736. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3618 728. Error on total polarization charges = 0.00959 SCF Done: E(RwB97XD) = -1794.99449207 A.U. after 11 cycles NFock= 11 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 -0.003710463 0.001472939 -0.000146634 2 9 -0.000744468 -0.001285739 0.000015203 3 9 0.000930016 -0.000128169 -0.000824578 4 8 0.002355788 -0.000083119 -0.001785568 5 7 0.001474243 0.000791830 0.003322550 6 7 -0.000159441 -0.002032813 0.000536589 7 7 0.001322114 0.004083197 -0.002054702 8 7 -0.005634959 0.000176974 0.002625615 9 7 -0.003324873 0.000568822 -0.002523849 10 6 -0.008849986 -0.003949647 -0.000167917 11 6 -0.000048578 -0.002438409 0.000132034 12 6 0.004246635 0.000968021 0.001777906 13 6 -0.000874100 0.002652890 0.001568767 14 6 0.001376151 0.002694783 -0.003489827 15 6 -0.000651142 -0.000475510 -0.000307959 16 6 0.001917506 -0.002133954 0.000934050 17 6 0.001858471 -0.000550996 -0.000835993 18 6 0.000830453 -0.000963061 0.000312230 19 6 0.006036186 -0.001098107 0.004690949 20 6 -0.001271788 0.000516159 0.001990130 21 6 -0.000172926 0.000142132 -0.001726385 22 6 -0.000001062 -0.000329114 0.000042971 23 6 -0.001154981 -0.000390623 0.001568455 24 6 -0.001074480 0.000551298 -0.001694747 25 6 0.001441216 -0.000658127 -0.001705121 26 6 -0.001154675 -0.002550594 -0.002370470 27 6 -0.000043528 -0.000752014 -0.000312857 28 6 -0.000089927 0.000037470 0.001355557 29 6 -0.000881783 0.000107890 -0.001557528 30 6 0.000456238 -0.000155753 0.000720884 31 6 0.001096292 0.000479440 0.000042094 32 1 -0.000053883 -0.000202032 0.000160234 33 1 -0.000337345 0.001839179 -0.001870197 34 1 -0.000894267 0.001278266 0.000620831 35 1 -0.000762414 0.002149291 -0.001365199 36 1 0.001921950 0.000359385 -0.000970594 37 1 0.000435411 -0.000076798 -0.000475296 38 1 0.000591434 -0.000271074 0.000514125 39 1 0.000837574 -0.000373406 0.000536311 40 1 -0.000266867 -0.000011082 0.001500838 41 1 -0.000356598 0.000362567 0.000145220 42 1 0.000360695 -0.000132199 0.000158577 43 1 -0.000506216 0.000138877 0.000592246 44 1 0.002153037 -0.000902212 0.000474688 45 1 0.000702681 0.000971158 -0.000089687 46 1 0.000506718 -0.000465314 -0.000418015 47 1 -0.000155432 -0.000030764 -0.000052718 48 1 0.000325372 0.000098060 0.000406789 ------------------------------------------------------------------- Cartesian Forces: Max 0.008849986 RMS 0.001737288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006658153 RMS 0.001470793 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 55 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.08371879 RMS(Int)= 0.00065451 Iteration 2 RMS(Cart)= 0.00170493 RMS(Int)= 0.00003856 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26266 0.00168 0.00000 0.01262 0.01264 3.27530 R2 3.24177 0.00245 0.00000 0.01839 0.01839 3.26016 R3 2.55955 0.00027 0.00000 0.00199 0.00199 2.56154 R4 2.53746 0.00122 0.00000 0.00917 0.00917 2.54663 R5 2.64943 0.00029 0.00000 0.00217 0.00217 2.65159 R6 1.84021 0.00008 0.00000 0.00059 0.00059 1.84080 R7 2.56321 -0.00476 0.00000 -0.03575 -0.03581 2.52740 R8 2.54018 0.00114 0.00000 0.00858 0.00859 2.54876 R9 2.75381 -0.00666 0.00000 -0.05000 -0.05000 2.70381 R10 2.50252 -0.00425 0.00000 -0.03189 -0.03194 2.47058 R11 2.56467 0.00215 0.00000 0.01616 0.01619 2.58086 R12 2.49411 -0.00138 0.00000 -0.01034 -0.01027 2.48384 R13 2.46464 0.00089 0.00000 0.00665 0.00666 2.47129 R14 2.60994 -0.00081 0.00000 -0.00611 -0.00611 2.60383 R15 2.19500 -0.00408 0.00000 -0.03060 -0.03060 2.16439 R16 2.04168 0.00001 0.00000 0.00006 0.00006 2.04174 R17 2.03642 0.00214 0.00000 0.01607 0.01607 2.05249 R18 2.93994 0.00065 0.00000 0.00491 0.00491 2.94485 R19 2.06585 -0.00230 0.00000 -0.01728 -0.01728 2.04857 R20 2.06153 -0.00045 0.00000 -0.00338 -0.00338 2.05815 R21 2.95746 -0.00048 0.00000 -0.00358 -0.00358 2.95387 R22 2.88166 0.00053 0.00000 0.00401 0.00401 2.88567 R23 2.89916 0.00092 0.00000 0.00692 0.00692 2.90607 R24 2.83251 0.00539 0.00000 0.04045 0.04045 2.87296 R25 2.05920 0.00213 0.00000 0.01597 0.01597 2.07517 R26 2.06165 0.00060 0.00000 0.00449 0.00449 2.06614 R27 2.06417 0.00014 0.00000 0.00102 0.00102 2.06518 R28 2.06514 -0.00036 0.00000 -0.00270 -0.00270 2.06244 R29 2.58446 -0.00181 0.00000 -0.01360 -0.01361 2.57085 R30 2.04497 -0.00188 0.00000 -0.01412 -0.01412 2.03086 R31 2.77973 0.00365 0.00000 0.02745 0.02745 2.80718 R32 2.70485 0.00340 0.00000 0.02554 0.02554 2.73038 R33 2.64806 -0.00041 0.00000 -0.00306 -0.00305 2.64501 R34 2.64045 0.00203 0.00000 0.01528 0.01527 2.65572 R35 2.61455 0.00202 0.00000 0.01518 0.01519 2.62974 R36 2.05082 -0.00058 0.00000 -0.00435 -0.00435 2.04647 R37 2.64628 -0.00031 0.00000 -0.00229 -0.00229 2.64399 R38 2.04706 0.00042 0.00000 0.00312 0.00312 2.05018 R39 2.63831 0.00213 0.00000 0.01598 0.01597 2.65428 R40 2.61805 0.00173 0.00000 0.01297 0.01296 2.63101 R41 2.04649 0.00064 0.00000 0.00479 0.00479 2.05128 R42 2.05113 -0.00152 0.00000 -0.01144 -0.01144 2.03969 R43 2.63352 -0.00003 0.00000 -0.00026 -0.00026 2.63327 R44 2.63842 -0.00141 0.00000 -0.01058 -0.01058 2.62784 R45 2.61788 0.00031 0.00000 0.00234 0.00234 2.62022 R46 2.04508 -0.00041 0.00000 -0.00307 -0.00307 2.04202 R47 2.61468 0.00107 0.00000 0.00801 0.00801 2.62269 R48 2.62685 0.00064 0.00000 0.00480 0.00480 2.63164 R49 2.04738 -0.00015 0.00000 -0.00109 -0.00109 2.04629 R50 2.61727 -0.00074 0.00000 -0.00559 -0.00559 2.61168 R51 2.04667 0.00021 0.00000 0.00160 0.00160 2.04827 A1 1.56999 -0.00148 0.00000 -0.01109 -0.01107 1.55891 A2 1.87340 -0.00257 0.00000 -0.01928 -0.01928 1.85412 A3 1.90381 0.00397 0.00000 0.02980 0.02975 1.93357 A4 2.12766 -0.00483 0.00000 -0.03629 -0.03627 2.09139 A5 2.25005 0.00086 0.00000 0.00645 0.00648 2.25653 A6 1.79631 -0.00373 0.00000 -0.02800 -0.02817 1.76814 A7 1.79393 -0.00351 0.00000 -0.02635 -0.02621 1.76772 A8 1.94610 0.00370 0.00000 0.02780 0.02780 1.97390 A9 1.99823 0.00484 0.00000 0.03632 0.03630 2.03453 A10 2.12772 -0.00269 0.00000 -0.02018 -0.02017 2.10754 A11 2.15721 -0.00215 0.00000 -0.01614 -0.01614 2.14108 A12 1.93248 -0.00156 0.00000 -0.01173 -0.01166 1.92082 A13 2.13219 0.00235 0.00000 0.01764 0.01760 2.14978 A14 2.21849 -0.00078 0.00000 -0.00587 -0.00591 2.21258 A15 1.94415 0.00262 0.00000 0.01965 0.01967 1.96381 A16 1.90378 -0.00107 0.00000 -0.00800 -0.00804 1.89574 A17 1.86518 -0.00163 0.00000 -0.01227 -0.01231 1.85287 A18 1.93420 -0.00034 0.00000 -0.00254 -0.00251 1.93169 A19 1.91529 0.00000 0.00000 -0.00001 0.00004 1.91533 A20 1.89949 0.00034 0.00000 0.00254 0.00248 1.90197 A21 1.91513 -0.00172 0.00000 -0.01292 -0.01290 1.90222 A22 1.92165 0.00297 0.00000 0.02232 0.02225 1.94390 A23 1.87359 -0.00062 0.00000 -0.00465 -0.00450 1.86909 A24 1.92253 -0.00118 0.00000 -0.00886 -0.00868 1.91385 A25 1.88666 0.00426 0.00000 0.03198 0.03192 1.91858 A26 1.94331 -0.00369 0.00000 -0.02773 -0.02761 1.91570 A27 1.93970 -0.00006 0.00000 -0.00046 -0.00044 1.93926 A28 1.92219 0.00217 0.00000 0.01630 0.01632 1.93851 A29 1.89638 -0.00157 0.00000 -0.01179 -0.01180 1.88458 A30 1.91987 -0.00142 0.00000 -0.01063 -0.01064 1.90923 A31 1.90074 0.00055 0.00000 0.00412 0.00410 1.90484 A32 1.88381 0.00032 0.00000 0.00240 0.00244 1.88625 A33 1.91929 0.00070 0.00000 0.00526 0.00526 1.92455 A34 1.92511 0.00004 0.00000 0.00031 0.00031 1.92541 A35 1.93089 -0.00049 0.00000 -0.00370 -0.00370 1.92719 A36 1.89730 -0.00014 0.00000 -0.00105 -0.00105 1.89624 A37 1.90048 -0.00030 0.00000 -0.00224 -0.00224 1.89824 A38 1.89008 0.00018 0.00000 0.00135 0.00135 1.89144 A39 1.98960 -0.00187 0.00000 -0.01408 -0.01406 1.97554 A40 2.14395 -0.00008 0.00000 -0.00063 -0.00064 2.14330 A41 2.14933 0.00196 0.00000 0.01472 0.01471 2.16404 A42 1.91551 0.00296 0.00000 0.02225 0.02223 1.93774 A43 2.10759 -0.00040 0.00000 -0.00303 -0.00302 2.10457 A44 2.25951 -0.00255 0.00000 -0.01913 -0.01912 2.24038 A45 2.00347 -0.00331 0.00000 -0.02488 -0.02490 1.97857 A46 2.06715 0.00464 0.00000 0.03484 0.03485 2.10200 A47 2.21229 -0.00132 0.00000 -0.00990 -0.00989 2.20240 A48 2.11616 -0.00136 0.00000 -0.01023 -0.01023 2.10593 A49 2.08192 0.00308 0.00000 0.02312 0.02312 2.10504 A50 2.08510 -0.00172 0.00000 -0.01289 -0.01289 2.07221 A51 2.10018 0.00171 0.00000 0.01285 0.01287 2.11305 A52 2.10282 -0.00114 0.00000 -0.00856 -0.00857 2.09425 A53 2.08007 -0.00057 0.00000 -0.00430 -0.00431 2.07576 A54 2.08747 0.00041 0.00000 0.00307 0.00309 2.09056 A55 2.09602 0.00052 0.00000 0.00390 0.00389 2.09991 A56 2.09967 -0.00093 0.00000 -0.00698 -0.00699 2.09269 A57 2.08854 0.00071 0.00000 0.00535 0.00535 2.09388 A58 2.09062 0.00088 0.00000 0.00658 0.00658 2.09720 A59 2.10402 -0.00159 0.00000 -0.01193 -0.01192 2.09210 A60 2.08344 0.00104 0.00000 0.00779 0.00777 2.09121 A61 2.10399 -0.00138 0.00000 -0.01040 -0.01039 2.09361 A62 2.09574 0.00035 0.00000 0.00261 0.00262 2.09836 A63 2.10612 0.00015 0.00000 0.00110 0.00108 2.10720 A64 2.08585 -0.00012 0.00000 -0.00088 -0.00087 2.08498 A65 2.09119 -0.00003 0.00000 -0.00022 -0.00021 2.09098 A66 2.09539 0.00134 0.00000 0.01006 0.01006 2.10545 A67 2.14346 -0.00171 0.00000 -0.01288 -0.01288 2.13058 A68 2.04387 0.00038 0.00000 0.00286 0.00286 2.04674 A69 2.09429 -0.00025 0.00000 -0.00189 -0.00189 2.09241 A70 2.09006 -0.00017 0.00000 -0.00126 -0.00126 2.08881 A71 2.09883 0.00042 0.00000 0.00314 0.00314 2.10197 A72 2.06823 0.00040 0.00000 0.00300 0.00300 2.07123 A73 2.07849 -0.00027 0.00000 -0.00204 -0.00204 2.07645 A74 2.13646 -0.00013 0.00000 -0.00096 -0.00096 2.13550 A75 2.06457 -0.00053 0.00000 -0.00394 -0.00394 2.06063 A76 2.10473 -0.00012 0.00000 -0.00088 -0.00088 2.10385 A77 2.11387 0.00064 0.00000 0.00482 0.00482 2.11869 A78 2.08132 0.00008 0.00000 0.00062 0.00062 2.08194 A79 2.11196 0.00073 0.00000 0.00552 0.00552 2.11747 A80 2.08990 -0.00082 0.00000 -0.00613 -0.00613 2.08377 A81 2.08526 -0.00081 0.00000 -0.00607 -0.00607 2.07919 A82 2.05176 0.00039 0.00000 0.00290 0.00289 2.05465 A83 2.14582 0.00044 0.00000 0.00331 0.00331 2.14913 A84 3.14212 -0.00003 0.00000 -0.00020 -0.00020 3.14193 A85 3.11312 0.00189 0.00000 0.01417 0.01417 3.12729 D1 0.00405 -0.00005 0.00000 -0.00036 -0.00036 0.00369 D2 3.11960 0.00003 0.00000 0.00023 0.00022 3.11982 D3 0.00476 0.00004 0.00000 0.00028 0.00029 0.00505 D4 -3.10360 -0.00027 0.00000 -0.00201 -0.00202 -3.10562 D5 1.28421 -0.00203 0.00000 -0.01527 -0.01526 1.26895 D6 -0.83461 -0.00136 0.00000 -0.01024 -0.01024 -0.84484 D7 -2.95269 0.00176 0.00000 0.01323 0.01321 -2.93948 D8 -0.00451 0.00050 0.00000 0.00373 0.00373 -0.00078 D9 3.08037 0.00049 0.00000 0.00368 0.00364 3.08402 D10 0.00672 -0.00073 0.00000 -0.00549 -0.00555 0.00117 D11 3.14048 0.00000 0.00000 -0.00001 -0.00004 3.14043 D12 -3.07299 -0.00050 0.00000 -0.00372 -0.00376 -3.07675 D13 0.06076 0.00023 0.00000 0.00176 0.00174 0.06251 D14 -1.59607 0.00017 0.00000 0.00127 0.00130 -1.59477 D15 2.54656 -0.00040 0.00000 -0.00304 -0.00298 2.54358 D16 0.49576 0.00065 0.00000 0.00487 0.00482 0.50058 D17 1.47662 0.00021 0.00000 0.00157 0.00158 1.47820 D18 -0.66393 -0.00037 0.00000 -0.00274 -0.00271 -0.66664 D19 -2.71473 0.00069 0.00000 0.00517 0.00510 -2.70963 D20 0.00101 -0.00012 0.00000 -0.00087 -0.00083 0.00018 D21 3.13489 -0.00019 0.00000 -0.00140 -0.00139 3.13349 D22 0.00286 -0.00031 0.00000 -0.00234 -0.00237 0.00049 D23 -3.13087 -0.00024 0.00000 -0.00179 -0.00178 -3.13266 D24 -0.00568 0.00064 0.00000 0.00483 0.00472 -0.00095 D25 -3.13895 -0.00015 0.00000 -0.00112 -0.00116 -3.14011 D26 -0.01162 0.00002 0.00000 0.00017 0.00017 -0.01145 D27 -3.12708 -0.00002 0.00000 -0.00015 -0.00015 -3.12723 D28 0.01569 -0.00002 0.00000 -0.00013 -0.00012 0.01557 D29 3.13405 0.00031 0.00000 0.00229 0.00231 3.13636 D30 0.95118 -0.00066 0.00000 -0.00494 -0.00496 0.94622 D31 3.06947 0.00117 0.00000 0.00876 0.00880 3.07827 D32 -1.08690 -0.00139 0.00000 -0.01044 -0.01044 -1.09734 D33 3.07416 -0.00045 0.00000 -0.00339 -0.00340 3.07075 D34 -1.09074 0.00137 0.00000 0.01031 0.01036 -1.08038 D35 1.03607 -0.00118 0.00000 -0.00888 -0.00888 1.02719 D36 -1.11074 -0.00025 0.00000 -0.00185 -0.00189 -1.11263 D37 1.00755 0.00158 0.00000 0.01185 0.01187 1.01942 D38 3.13436 -0.00098 0.00000 -0.00735 -0.00737 3.12699 D39 -1.03208 -0.00012 0.00000 -0.00090 -0.00087 -1.03295 D40 1.10002 -0.00046 0.00000 -0.00349 -0.00342 1.09660 D41 -3.12317 0.00024 0.00000 0.00183 0.00184 -3.12133 D42 3.13670 0.00086 0.00000 0.00646 0.00654 -3.13994 D43 -1.01438 0.00052 0.00000 0.00388 0.00399 -1.01039 D44 1.04561 0.00122 0.00000 0.00919 0.00925 1.05486 D45 1.04384 -0.00131 0.00000 -0.00980 -0.00992 1.03392 D46 -3.10724 -0.00165 0.00000 -0.01239 -0.01248 -3.11972 D47 -1.04724 -0.00094 0.00000 -0.00707 -0.00722 -1.05446 D48 -0.01859 -0.00007 0.00000 -0.00053 -0.00050 -0.01909 D49 -3.12678 -0.00028 0.00000 -0.00208 -0.00204 -3.12882 D50 2.04621 -0.00017 0.00000 -0.00129 -0.00116 2.04505 D51 -1.06198 -0.00038 0.00000 -0.00283 -0.00270 -1.06468 D52 -2.12302 -0.00113 0.00000 -0.00848 -0.00865 -2.13167 D53 1.05198 -0.00134 0.00000 -0.01003 -0.01019 1.04179 D54 1.00338 0.00097 0.00000 0.00729 0.00729 1.01067 D55 3.09575 0.00127 0.00000 0.00953 0.00954 3.10528 D56 -1.09663 0.00120 0.00000 0.00905 0.00905 -1.08758 D57 -1.13007 -0.00077 0.00000 -0.00575 -0.00575 -1.13582 D58 0.96230 -0.00047 0.00000 -0.00351 -0.00350 0.95880 D59 3.05311 -0.00053 0.00000 -0.00399 -0.00399 3.04912 D60 3.09187 -0.00066 0.00000 -0.00492 -0.00494 3.08694 D61 -1.09895 -0.00036 0.00000 -0.00268 -0.00269 -1.10164 D62 0.99187 -0.00042 0.00000 -0.00317 -0.00318 0.98869 D63 2.39053 -0.00065 0.00000 -0.00490 -0.00486 2.38566 D64 -0.77947 -0.00063 0.00000 -0.00472 -0.00468 -0.78415 D65 -1.74888 -0.00023 0.00000 -0.00170 -0.00172 -1.75059 D66 1.36431 -0.00020 0.00000 -0.00152 -0.00153 1.36278 D67 0.32280 -0.00018 0.00000 -0.00135 -0.00137 0.32142 D68 -2.84720 -0.00015 0.00000 -0.00116 -0.00119 -2.84839 D69 -0.01241 0.00000 0.00000 0.00000 -0.00001 -0.01241 D70 -3.12850 -0.00044 0.00000 -0.00332 -0.00329 -3.13179 D71 3.09219 0.00041 0.00000 0.00306 0.00303 3.09522 D72 -0.02391 -0.00004 0.00000 -0.00026 -0.00025 -0.02416 D73 2.82078 -0.00015 0.00000 -0.00110 -0.00112 2.81966 D74 -0.32076 -0.00019 0.00000 -0.00145 -0.00147 -0.32223 D75 -0.34713 0.00020 0.00000 0.00153 0.00155 -0.34559 D76 2.79451 0.00016 0.00000 0.00118 0.00120 2.79571 D77 3.13114 -0.00002 0.00000 -0.00017 -0.00016 3.13098 D78 -0.02698 -0.00006 0.00000 -0.00043 -0.00042 -0.02740 D79 -0.01050 0.00002 0.00000 0.00018 0.00018 -0.01032 D80 3.11456 -0.00001 0.00000 -0.00008 -0.00008 3.11448 D81 -3.13273 -0.00003 0.00000 -0.00021 -0.00020 -3.13293 D82 -0.00039 0.00002 0.00000 0.00018 0.00019 -0.00021 D83 0.00891 -0.00007 0.00000 -0.00055 -0.00055 0.00837 D84 3.14125 -0.00002 0.00000 -0.00016 -0.00016 3.14109 D85 0.00514 0.00006 0.00000 0.00044 0.00044 0.00558 D86 3.14029 -0.00005 0.00000 -0.00038 -0.00038 3.13990 D87 -3.12014 0.00010 0.00000 0.00074 0.00074 -3.11940 D88 0.01501 -0.00001 0.00000 -0.00009 -0.00008 0.01492 D89 3.13801 -0.00008 0.00000 -0.00060 -0.00060 3.13741 D90 0.00191 -0.00009 0.00000 -0.00065 -0.00065 0.00126 D91 0.00288 0.00002 0.00000 0.00018 0.00018 0.00306 D92 -3.13322 0.00002 0.00000 0.00014 0.00014 -3.13308 D93 -3.13960 0.00004 0.00000 0.00031 0.00031 -3.13929 D94 0.00701 -0.00002 0.00000 -0.00014 -0.00013 0.00687 D95 -0.00350 0.00005 0.00000 0.00035 0.00035 -0.00315 D96 -3.14008 -0.00001 0.00000 -0.00010 -0.00009 -3.14018 D97 -0.00196 0.00003 0.00000 0.00023 0.00023 -0.00173 D98 -3.13427 -0.00002 0.00000 -0.00016 -0.00016 -3.13443 D99 3.13464 0.00008 0.00000 0.00063 0.00064 3.13528 D100 0.00233 0.00003 0.00000 0.00025 0.00025 0.00258 D101 -3.10571 0.00006 0.00000 0.00042 0.00042 -3.10529 D102 0.03376 -0.00018 0.00000 -0.00134 -0.00135 0.03242 D103 0.00434 0.00021 0.00000 0.00158 0.00158 0.00592 D104 -3.13937 -0.00003 0.00000 -0.00019 -0.00018 -3.13955 D105 -0.00929 -0.00072 0.00000 -0.00538 -0.00537 -0.01466 D106 3.10352 0.00008 0.00000 0.00060 0.00059 3.10410 D107 -3.11840 -0.00094 0.00000 -0.00703 -0.00701 -3.12541 D108 -0.00560 -0.00014 0.00000 -0.00105 -0.00105 -0.00664 D109 3.13967 -0.00014 0.00000 -0.00104 -0.00104 3.13862 D110 0.00250 -0.00023 0.00000 -0.00170 -0.00170 0.00080 D111 0.00021 0.00010 0.00000 0.00074 0.00074 0.00095 D112 -3.13696 0.00001 0.00000 0.00008 0.00008 -3.13688 D113 3.13783 0.00007 0.00000 0.00050 0.00050 3.13833 D114 0.00312 -0.00003 0.00000 -0.00023 -0.00023 0.00290 D115 -0.00821 0.00016 0.00000 0.00117 0.00117 -0.00704 D116 3.14027 0.00006 0.00000 0.00044 0.00045 3.14071 D117 0.00687 -0.00007 0.00000 -0.00055 -0.00054 0.00633 D118 -3.13970 0.00012 0.00000 0.00093 0.00094 -3.13877 D119 3.14154 0.00002 0.00000 0.00016 0.00016 -3.14148 D120 -0.00503 0.00022 0.00000 0.00163 0.00164 -0.00339 D121 3.11326 0.00083 0.00000 0.00625 0.00626 3.11952 D122 -0.00006 0.00007 0.00000 0.00052 0.00051 0.00046 D123 -0.02341 0.00063 0.00000 0.00476 0.00478 -0.01863 D124 -3.13673 -0.00013 0.00000 -0.00097 -0.00097 -3.13770 Item Value Threshold Converged? Maximum Force 0.006658 0.000002 NO RMS Force 0.001471 0.000001 NO Maximum Displacement 0.340218 0.000006 NO RMS Displacement 0.084040 0.000004 NO Predicted change in Energy=-3.060164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.916397 6.660690 2 9 0 -2.005180 10.812594 2.874052 3 9 0 2.337394 9.506411 -0.102730 4 8 0 1.122618 8.431730 4.421167 5 7 0 1.139442 11.191460 5.060260 6 7 0 2.155337 10.921305 5.887136 7 7 0 2.699347 12.582570 4.432488 8 7 0 -0.481268 7.366864 6.499277 9 7 0 3.700523 4.224457 12.119784 10 6 0 3.056312 11.773446 5.473219 11 6 0 1.470227 12.177899 4.201985 12 6 0 -0.059124 10.412926 5.127346 13 6 0 -0.030361 9.188762 4.163475 14 6 0 -1.326462 8.336675 4.356925 15 6 0 -1.331646 7.116086 3.421484 16 6 0 -1.463439 7.869436 5.797151 17 6 0 -2.177258 7.220453 8.028423 18 6 0 -0.859175 7.001103 7.772844 19 6 0 2.938334 4.676991 11.394457 20 6 0 0.128420 6.405120 8.708872 21 6 0 -0.116553 6.384197 10.086786 22 6 0 0.796943 5.816864 10.970080 23 6 0 1.984619 5.262465 10.480531 24 6 0 2.249549 5.282596 9.101305 25 6 0 1.326801 5.851042 8.227338 26 6 0 0.061407 9.667767 2.716423 27 6 0 1.167639 9.348374 1.931579 28 6 0 1.255206 9.827490 0.633376 29 6 0 0.271617 10.627657 0.069055 30 6 0 -0.840391 10.944521 0.845190 31 6 0 -0.921741 10.463246 2.138169 32 1 0 4.025725 11.826399 5.947335 33 1 0 0.793100 12.555884 3.441518 34 1 0 0.968179 7.981003 5.270802 35 1 0 -2.189307 8.974012 4.121985 36 1 0 -2.731148 6.990062 8.920089 37 1 0 -1.021695 6.827938 10.482492 38 1 0 0.595377 5.808704 12.036067 39 1 0 3.169928 4.851702 8.719837 40 1 0 1.527558 5.860451 7.166859 41 1 0 1.954068 8.730890 2.341354 42 1 0 0.370472 10.986426 -0.947840 43 1 0 -1.640996 11.563241 0.456538 44 1 0 -0.902619 11.056220 4.904041 45 1 0 -0.139515 10.068307 6.157380 46 1 0 -0.448943 6.496705 3.602103 47 1 0 -2.224767 6.510155 3.593231 48 1 0 -1.328442 7.436005 2.378032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862999 0.000000 3 F 8.740278 5.424509 0.000000 4 O 4.689731 4.224358 4.805857 0.000000 5 N 5.489790 3.848596 5.561560 2.832814 0.000000 6 N 5.987540 5.138132 6.157399 3.068153 1.337442 7 N 7.669962 5.262520 5.491991 4.440234 2.182336 8 N 2.549382 5.228538 7.490595 2.832831 4.396021 9 N 9.373779 12.705988 13.384581 9.144148 10.243785 10 C 7.249062 5.770408 6.061971 4.001631 2.045393 11 C 6.624283 3.963070 5.139981 3.768641 1.348747 12 C 4.126828 3.004031 5.823982 2.412539 1.430796 13 C 4.058315 2.863450 4.889547 1.403162 2.486657 14 C 2.858382 2.964750 5.889028 2.451765 3.837337 15 C 3.715154 3.797038 5.620995 2.958664 5.039894 16 C 1.733214 4.183321 7.206568 2.982817 4.284138 17 C 1.725203 6.284952 9.577230 5.036732 5.964846 18 C 2.551699 6.311810 8.861111 4.148245 5.376957 19 C 8.231483 11.605225 12.484780 8.125372 9.262632 20 C 4.006398 7.617296 9.599058 4.845616 6.102752 21 C 4.711917 8.671859 10.936010 6.150381 7.067763 22 C 6.093826 9.917403 11.772548 7.059168 7.995596 23 C 6.792498 10.226483 11.407934 6.892256 8.077539 24 C 6.331669 9.352126 10.127319 5.752453 7.244104 25 C 5.014354 8.023513 9.152762 4.603105 6.211726 26 C 5.271298 2.367753 3.626814 2.357988 2.996227 27 C 6.441873 3.619251 2.351960 2.653359 3.631309 28 C 7.602300 4.076907 1.347619 4.038946 4.633694 29 C 7.828115 3.617460 2.356721 4.948452 5.097365 30 C 6.892429 2.343165 3.614558 4.791152 4.663425 31 C 5.578217 1.355511 4.069290 3.676757 3.649300 32 H 8.042011 6.844317 6.695975 4.720275 3.085559 33 H 6.783423 3.345362 4.924005 4.251698 2.145211 34 H 4.172486 4.754280 5.751214 0.974107 3.221908 35 H 2.857624 2.229713 6.214716 3.369337 4.108286 36 H 2.453140 7.189808 10.650512 6.096738 6.894309 37 H 4.423711 8.644830 11.423862 6.626454 7.287760 38 H 6.783565 10.758453 12.808515 8.071242 8.827907 39 H 7.160704 9.822789 10.009852 5.957067 7.596572 40 H 4.966942 7.445277 8.172869 3.783421 5.745263 41 H 6.597122 4.504765 2.592667 2.259740 3.756391 42 H 8.856827 4.503422 2.602583 5.993199 6.060580 43 H 7.317461 2.557436 4.513415 5.758663 5.391040 44 H 4.147252 2.322897 6.161765 3.350030 2.052488 45 H 3.587495 3.849015 6.755722 2.699222 2.025062 46 H 4.207545 4.645301 5.527006 2.623927 5.166228 47 H 3.454775 4.367655 6.591737 3.947520 5.948503 48 H 4.609970 3.479276 4.886626 3.342687 5.233377 6 7 8 9 10 6 N 0.000000 7 N 2.274148 0.000000 8 N 4.467712 6.449148 0.000000 9 N 9.277999 11.399777 7.678034 0.000000 10 C 1.307374 1.365733 5.743277 10.078644 0.000000 11 C 2.210913 1.314392 5.677318 11.442159 2.072506 12 C 2.395740 3.577617 3.367327 10.066096 3.417101 13 C 3.278718 4.363669 2.996431 10.092902 4.233624 14 C 4.598345 5.851536 2.498911 10.121407 5.680335 15 C 5.719981 6.866839 3.202943 10.456800 6.719731 16 C 4.734717 6.434651 1.307753 8.940249 5.981168 17 C 6.087101 8.091003 2.288254 7.762959 7.392501 18 C 5.292557 7.414434 1.377885 6.884511 6.587455 19 C 8.362722 10.536807 6.549190 1.145347 9.243087 20 C 5.697940 7.940908 2.485757 5.399030 6.918159 21 C 6.586646 8.849871 3.737496 4.834007 7.771492 22 C 7.330544 9.598648 4.901470 3.505475 8.414339 23 C 7.290466 9.522269 5.134149 2.590161 8.283392 24 C 6.491132 8.676969 4.309534 3.512292 7.479640 25 C 5.645404 7.848454 2.924556 4.840607 6.756571 26 C 4.001165 4.289486 4.460788 11.458446 4.582932 27 C 4.369907 4.365856 5.244916 11.682018 4.689485 28 C 5.441384 4.910118 6.593846 13.011960 5.518587 29 C 6.122475 5.362379 7.248956 14.070481 6.186465 30 C 5.864823 5.299212 6.700544 13.888687 6.106558 31 C 4.871651 4.782019 5.366643 12.645965 5.353885 32 H 2.078742 2.150775 6.364359 9.797673 1.080440 33 H 3.241695 2.148607 6.156283 12.376513 3.140405 34 H 3.230261 4.987397 1.996801 8.275621 4.334039 35 H 5.077760 6.084164 3.339437 11.009685 6.097474 36 H 6.966435 8.994720 3.326300 7.697598 8.261741 37 H 6.925784 9.141362 4.055676 5.635439 8.135171 38 H 8.147485 10.398383 5.851758 3.486944 9.203549 39 H 6.774487 8.852634 4.958646 3.497800 7.646175 40 H 5.257760 7.350970 2.598140 5.650639 6.337903 41 H 4.172648 4.445640 5.007969 10.907599 4.503406 42 H 7.064481 6.076123 8.323836 15.085631 7.004508 43 H 6.656998 5.973758 7.447767 14.779069 6.875752 44 H 3.214930 3.940338 4.041492 10.951203 4.063436 45 H 2.463125 4.166042 2.744354 9.189490 3.686310 46 H 5.619674 6.902103 3.025200 9.743309 6.605443 47 H 6.626127 7.862918 3.495545 10.631819 7.689368 48 H 6.049615 6.850620 4.207985 11.423933 6.900698 11 12 13 14 15 11 C 0.000000 12 C 2.512039 0.000000 13 C 3.344875 1.558349 0.000000 14 C 4.753996 2.551570 1.563122 0.000000 15 C 5.837947 3.924084 2.557318 1.537828 0.000000 16 C 5.451037 2.981624 2.542289 1.520305 2.495737 17 C 7.247210 4.805687 4.839548 3.930611 4.685066 18 C 6.706442 4.390817 4.301201 3.697379 4.378446 19 C 10.495266 9.009017 9.025316 9.006033 9.367508 20 C 7.445634 5.378198 5.332402 4.978658 5.531161 21 C 8.409265 6.389836 6.554284 6.173116 6.814571 22 C 9.312529 7.482926 7.640943 7.388648 7.949854 23 C 9.354570 7.704592 7.705917 7.610032 8.016463 24 C 8.494462 6.887859 6.696140 6.680149 6.960389 25 C 7.500210 5.686961 5.431137 5.310204 5.635948 26 C 3.239203 2.526329 1.527032 2.527693 2.991451 27 C 3.640401 3.584850 2.538118 3.623035 3.667336 28 C 4.278508 4.718682 3.810807 4.769942 4.670873 29 C 4.573952 5.073639 4.350389 5.117449 5.112764 30 C 4.257728 4.385183 3.840554 4.401069 4.640640 31 C 3.594563 3.111562 2.553572 3.099836 3.608102 32 H 3.114541 4.399577 5.156658 6.584335 7.567588 33 H 1.086133 2.856671 3.540737 4.809598 5.840064 34 H 4.359857 2.643895 1.918837 2.495406 3.075265 35 H 4.864513 2.760237 2.169997 1.098134 2.162909 36 H 8.174700 5.765467 5.895245 4.960744 5.675311 37 H 8.618384 6.515848 6.818080 6.315991 7.073680 38 H 10.134340 8.328124 8.590346 8.309833 8.923772 39 H 8.773434 7.366138 7.057789 7.169209 7.311919 40 H 6.978819 5.234711 4.746060 4.708805 4.876423 41 H 3.946888 3.826740 2.732715 3.870376 3.817091 42 H 5.399053 6.117299 5.433029 6.167763 6.080109 43 H 4.907738 5.063792 4.687609 5.071753 5.353857 44 H 2.716882 1.084055 2.190130 2.806226 4.231630 45 H 3.296243 1.089126 2.182011 2.765688 4.197846 46 H 6.026528 4.220795 2.781640 2.173772 1.093352 47 H 6.793150 4.719655 3.509349 2.174018 1.092847 48 H 5.800423 4.246404 2.818683 2.174219 1.091398 16 17 18 19 20 16 C 0.000000 17 C 2.430903 0.000000 18 C 2.241093 1.360433 0.000000 19 C 7.803662 6.630887 5.739220 0.000000 20 C 3.627169 2.538490 1.485493 4.253752 0.000000 21 C 4.735082 3.030295 2.507268 3.735892 1.399677 22 C 6.006794 4.412401 3.790445 2.462714 2.430232 23 C 6.373339 5.212272 4.294368 1.444857 2.808899 24 C 5.603164 4.950049 3.792392 2.469763 2.431717 25 C 4.214873 3.767397 2.511512 3.742470 1.405345 26 C 3.879437 6.262452 5.790160 10.415989 6.823401 27 C 4.904333 7.272406 6.613474 10.700619 7.461530 28 C 6.155451 8.559507 7.964362 12.048295 8.842844 29 C 6.590091 8.997642 8.589467 13.068532 9.617524 30 C 5.862274 8.200898 7.971404 12.839304 9.131389 31 C 4.517681 6.840111 6.613615 11.578419 7.793932 32 H 6.768384 8.001416 7.104801 9.053595 7.225326 33 H 5.709971 7.637378 7.235052 11.398606 8.125190 34 H 2.490433 4.251668 3.249560 7.231678 3.874136 35 H 2.133813 4.281982 4.357797 9.881596 5.745486 36 H 3.483264 1.074683 2.195581 6.604227 2.926414 37 H 4.819987 2.740776 2.720036 4.597834 2.155752 38 H 6.885448 5.073633 4.659679 2.679904 3.412328 39 H 6.254350 5.889095 4.663732 2.690307 3.415259 40 H 3.854631 4.039500 2.713817 4.611231 2.152221 41 H 4.935989 7.189716 6.356695 9.968026 7.020504 42 H 7.653350 10.062146 9.666704 14.097347 10.691074 43 H 6.495989 8.745332 8.657521 13.712358 9.891313 44 H 3.356748 5.108774 4.967483 9.877903 6.096927 45 H 2.591828 3.970324 3.540533 8.121971 4.472230 46 H 2.780616 4.806578 4.221112 8.689407 5.140120 47 H 2.698987 4.491960 4.424368 9.532954 5.631901 48 H 3.449125 5.717855 5.432618 10.349563 6.577591 21 22 23 24 25 21 C 0.000000 22 C 1.391600 0.000000 23 C 2.414175 1.399140 0.000000 24 C 2.789827 2.426484 1.404584 0.000000 25 C 2.413519 2.793663 2.419924 1.392269 0.000000 26 C 8.070673 9.137468 9.131638 8.048876 6.821934 27 C 8.771711 9.710999 9.510347 8.313006 7.203697 28 C 10.154061 11.096962 10.878325 9.661811 8.572369 29 C 10.886348 11.926947 11.837166 10.680048 9.512468 30 C 10.330905 11.466784 11.537168 10.477049 9.226936 31 C 8.970367 10.126470 10.251344 9.240210 7.962810 32 H 7.994441 8.471571 8.234149 7.478214 6.941721 33 H 9.114646 10.104140 10.205949 9.330335 8.254926 34 H 5.188462 6.098738 5.963630 4.857578 3.661482 35 H 6.825123 8.110591 8.463354 7.623885 6.242586 36 H 2.926493 4.245737 5.259090 5.268360 4.271325 37 H 1.082945 2.137160 3.389488 3.872569 3.399335 38 H 2.153539 1.084907 2.155936 3.409677 3.878555 39 H 3.875313 3.409720 2.161880 1.085489 2.153684 40 H 3.391665 3.873008 3.398076 2.144125 1.079355 41 H 8.353811 9.180708 8.847435 7.594404 6.582689 42 H 11.965813 12.997811 12.883201 11.706832 10.557965 43 H 11.040295 12.226977 12.382460 11.371668 10.090707 44 H 7.021862 8.193668 8.544061 7.803071 6.565705 45 H 5.386411 6.489515 6.804241 6.105517 4.921395 46 H 6.494171 7.503433 7.399889 6.244770 4.996293 47 H 6.828374 8.001830 8.167654 7.201755 5.875628 48 H 7.873999 8.997898 9.019487 7.914644 6.616404 26 27 28 29 30 26 C 0.000000 27 C 1.393464 0.000000 28 C 2.406190 1.386560 0.000000 29 C 2.823851 2.430723 1.387866 0.000000 30 C 2.438207 2.785697 2.384145 1.392606 0.000000 31 C 1.390591 2.377210 2.721706 2.394236 1.382041 32 H 5.551063 5.516843 6.317402 7.077039 7.105538 33 H 3.066326 3.564872 3.942504 3.919632 3.464924 34 H 3.192531 3.613848 4.999761 5.877767 5.624891 35 H 2.742738 4.025807 4.976292 5.021647 4.054611 36 H 7.311220 8.342749 9.623493 10.029432 9.187857 37 H 8.339638 9.179538 10.544509 11.160206 10.481256 38 H 10.101151 10.721820 12.108153 12.904902 12.396522 39 H 8.300504 8.385087 9.685839 10.798051 10.733833 40 H 6.037519 6.301056 7.648396 8.641901 8.450944 41 H 2.144897 1.080590 2.146655 3.404660 3.866222 42 H 3.906560 3.407307 2.150844 1.082850 2.164002 43 H 3.405595 3.869084 3.381137 2.164151 1.083897 44 H 2.764565 4.004777 4.940097 4.993955 4.060864 45 H 3.470013 4.481557 5.702443 6.127774 5.429396 46 H 3.331744 3.679132 4.776148 5.483284 5.247558 47 H 3.995734 4.724934 5.645853 5.967041 5.397391 48 H 2.650839 3.175988 3.929155 4.251847 3.859726 31 32 33 34 35 31 C 0.000000 32 H 6.391036 0.000000 33 H 3.003087 4.154652 0.000000 34 H 4.421166 4.959168 4.930158 0.000000 35 H 2.785690 7.077757 4.710371 3.503651 0.000000 36 H 7.831437 8.825120 8.568164 5.290017 5.220292 37 H 9.102373 8.427853 9.256250 5.696567 6.813590 38 H 11.042408 9.222396 10.928394 7.115243 8.966958 39 H 9.568152 7.554175 9.636617 5.151318 8.176496 40 H 7.243791 6.581839 7.697169 2.899083 5.725435 41 H 3.363424 5.184306 4.145936 3.180561 4.516339 42 H 3.386294 7.849195 4.680628 6.932628 6.025397 43 H 2.134291 7.894924 3.977470 6.543497 4.521090 44 H 2.828786 5.096097 2.695074 3.618198 2.569586 45 H 4.113625 4.525950 3.799173 2.523855 3.089007 46 H 4.254420 7.343596 6.187253 2.644983 3.071839 47 H 4.409310 8.536562 6.758799 3.895194 2.520204 48 H 3.063842 7.789902 5.643146 3.733578 2.479501 36 37 38 39 40 36 H 0.000000 37 H 2.321555 0.000000 38 H 4.708576 2.463199 0.000000 39 H 6.279760 4.958040 4.305989 0.000000 40 H 4.741984 4.292802 4.957905 2.475216 0.000000 41 H 8.262051 8.874375 10.216294 7.563826 5.630881 42 H 11.089049 12.242698 13.980030 11.787102 9.667616 43 H 9.681637 11.105242 13.122559 11.682117 9.358950 44 H 6.000484 7.000834 8.980323 8.345177 6.166208 45 H 4.881057 5.475841 7.296796 6.688166 4.637265 46 H 5.807998 6.912128 8.526177 6.480237 4.125392 47 H 5.372350 7.000735 8.928982 7.624650 5.222343 48 H 6.705592 8.133026 9.981323 8.193439 5.794132 41 42 43 44 45 41 H 0.000000 42 H 4.291156 0.000000 43 H 4.949670 2.520119 0.000000 44 H 4.487225 5.989169 4.536800 0.000000 45 H 4.553441 7.182422 6.081848 1.768943 0.000000 46 H 3.515044 6.444456 6.081559 4.763406 4.402446 47 H 4.895051 6.884301 5.976062 4.912535 4.856293 48 H 3.528873 5.152982 4.563322 4.434862 4.756683 46 47 48 46 H 0.000000 47 H 1.775896 0.000000 48 H 1.775993 1.771244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351279 0.0712580 0.0643950 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5829148752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.5406933207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.044762 -0.005974 0.009140 Rot= 0.999999 0.000255 -0.000289 0.001067 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3094 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2935 916. Error on total polarization charges = 0.00964 SCF Done: E(RwB97XD) = -1794.99230688 A.U. after 12 cycles NFock= 12 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 0.002168078 -0.001173301 0.003411944 2 9 -0.000523441 0.000498571 -0.001348100 3 9 -0.002395111 0.000668386 0.001741730 4 8 -0.001855916 -0.003412740 0.001977519 5 7 -0.012445397 0.001833675 -0.008661459 6 7 0.001625853 -0.000200715 0.000006513 7 7 0.004043934 -0.003920034 0.007105985 8 7 0.004884796 0.002566267 -0.008584096 9 7 0.023797709 -0.014763624 0.022898089 10 6 0.023888882 0.011224503 0.001276266 11 6 -0.007323972 -0.003597223 -0.002305139 12 6 -0.007381180 -0.005607819 -0.002315492 13 6 -0.000519091 0.002832800 0.001270673 14 6 -0.001565269 -0.003124164 0.005266728 15 6 -0.000400032 -0.000153436 0.001633688 16 6 0.004855180 -0.001309375 0.000585167 17 6 -0.006616697 0.001564822 -0.001012074 18 6 0.003523213 -0.001466767 -0.001395305 19 6 -0.027565901 0.017601422 -0.027124633 20 6 0.001573608 0.000413815 -0.003037995 21 6 0.002656477 -0.001581842 0.001910762 22 6 -0.001824581 0.000871904 -0.001936666 23 6 0.002039000 -0.001116168 -0.002106535 24 6 -0.002964702 0.001312168 0.000639584 25 6 -0.001546885 0.000036636 0.006470076 26 6 0.002030553 -0.000422614 0.002872461 27 6 0.000095605 0.000314061 -0.001168655 28 6 -0.000232090 0.000820839 -0.001202499 29 6 0.000059903 -0.001834483 0.002054232 30 6 0.001005016 0.000756591 -0.003080158 31 6 -0.001511331 0.002175571 0.000639836 32 1 0.001113509 0.000991714 -0.000386406 33 1 0.001773500 -0.001932522 0.003216970 34 1 0.001085741 -0.000019267 -0.000331495 35 1 0.003373786 -0.002644928 0.001304992 36 1 -0.002476399 -0.000502712 0.003151150 37 1 -0.000633970 0.000457907 0.000989349 38 1 -0.000304066 0.000287728 -0.000759147 39 1 -0.000914562 0.000568703 0.000175401 40 1 0.000695803 0.000180369 -0.003170146 41 1 0.000706790 -0.000348515 0.000384017 42 1 0.000135000 0.000099361 -0.000113816 43 1 0.000331712 -0.000105273 0.000086864 44 1 -0.004732049 0.001352459 -0.000622548 45 1 -0.001424650 -0.001091047 0.000399748 46 1 -0.000552677 0.000757060 -0.000140132 47 1 0.000170302 0.000200344 -0.000135347 48 1 0.000076019 -0.000059109 -0.000531900 ------------------------------------------------------------------- Cartesian Forces: Max 0.027565901 RMS 0.005791541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036170827 RMS 0.003809527 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.05988123 RMS(Int)= 0.00033473 Iteration 2 RMS(Cart)= 0.00083628 RMS(Int)= 0.00000006 Iteration 3 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 3.27530 0.00189 0.00080 0.00000 0.00080 3.27610 R2 3.26016 -0.00521 -0.01322 0.00000 -0.01322 3.24694 R3 2.56154 -0.00019 -0.00108 0.00000 -0.00108 2.56046 R4 2.54663 -0.00303 -0.00615 0.00000 -0.00615 2.54048 R5 2.65159 0.00152 0.00155 0.00000 0.00155 2.65315 R6 1.84080 -0.00045 -0.00033 0.00000 -0.00033 1.84047 R7 2.52740 0.01615 0.02802 0.00000 0.02802 2.55542 R8 2.54876 -0.00306 -0.00804 0.00000 -0.00804 2.54072 R9 2.70381 0.01300 0.03105 0.00000 0.03105 2.73486 R10 2.47058 0.01389 0.02385 0.00000 0.02385 2.49443 R11 2.58086 -0.00489 -0.01187 0.00000 -0.01187 2.56899 R12 2.48384 0.01255 0.01269 0.00000 0.01269 2.49653 R13 2.47129 -0.00806 -0.00945 0.00000 -0.00945 2.46184 R14 2.60383 0.00020 0.00327 0.00000 0.00327 2.60710 R15 2.16439 0.03617 0.02724 0.00000 0.02724 2.19163 R16 2.04174 0.00088 0.00063 0.00000 0.00063 2.04237 R17 2.05249 -0.00403 -0.01066 0.00000 -0.01066 2.04184 R18 2.94485 -0.00214 -0.00902 0.00000 -0.00902 2.93583 R19 2.04857 0.00461 0.01207 0.00000 0.01207 2.06064 R20 2.05815 0.00083 0.00232 0.00000 0.00232 2.06047 R21 2.95387 -0.00164 0.00151 0.00000 0.00151 2.95538 R22 2.88567 -0.00001 -0.00153 0.00000 -0.00153 2.88414 R23 2.90607 -0.00109 -0.00439 0.00000 -0.00439 2.90168 R24 2.87296 -0.00976 -0.02622 0.00000 -0.02622 2.84674 R25 2.07517 -0.00447 -0.01123 0.00000 -0.01123 2.06394 R26 2.06614 -0.00090 -0.00258 0.00000 -0.00258 2.06356 R27 2.06518 -0.00027 -0.00085 0.00000 -0.00085 2.06433 R28 2.06244 0.00049 0.00167 0.00000 0.00167 2.06411 R29 2.57085 0.00561 0.01048 0.00000 0.01048 2.58132 R30 2.03086 0.00400 0.00959 0.00000 0.00959 2.04045 R31 2.80718 -0.00821 -0.02036 0.00000 -0.02036 2.78682 R32 2.73038 -0.00631 -0.01754 0.00000 -0.01754 2.71285 R33 2.64501 -0.00088 0.00089 0.00000 0.00089 2.64590 R34 2.65572 -0.00535 -0.01060 0.00000 -0.01060 2.64512 R35 2.62974 -0.00556 -0.01134 0.00000 -0.01134 2.61840 R36 2.04647 0.00108 0.00283 0.00000 0.00283 2.04930 R37 2.64399 -0.00090 0.00086 0.00000 0.00086 2.64485 R38 2.05018 -0.00069 -0.00194 0.00000 -0.00194 2.04823 R39 2.65428 -0.00483 -0.01049 0.00000 -0.01049 2.64379 R40 2.63101 -0.00667 -0.01157 0.00000 -0.01157 2.61944 R41 2.05128 -0.00106 -0.00285 0.00000 -0.00285 2.04843 R42 2.03969 0.00324 0.00796 0.00000 0.00796 2.04765 R43 2.63327 -0.00015 0.00045 0.00000 0.00045 2.63372 R44 2.62784 0.00454 0.00804 0.00000 0.00804 2.63588 R45 2.62022 -0.00123 -0.00227 0.00000 -0.00227 2.61795 R46 2.04202 0.00086 0.00197 0.00000 0.00197 2.04399 R47 2.62269 -0.00255 -0.00541 0.00000 -0.00541 2.61728 R48 2.63164 -0.00203 -0.00418 0.00000 -0.00418 2.62747 R49 2.04629 0.00015 0.00059 0.00000 0.00059 2.04688 R50 2.61168 0.00178 0.00420 0.00000 0.00420 2.61588 R51 2.04827 -0.00034 -0.00093 0.00000 -0.00093 2.04734 A1 1.55891 0.00023 0.00424 0.00000 0.00424 1.56315 A2 1.85412 0.00186 0.00755 0.00000 0.00755 1.86167 A3 1.93357 -0.01045 -0.02077 0.00000 -0.02077 1.91280 A4 2.09139 0.00891 0.02055 0.00000 0.02055 2.11194 A5 2.25653 0.00152 -0.00002 0.00000 -0.00002 2.25651 A6 1.76814 0.01078 0.01993 0.00000 0.01993 1.78807 A7 1.76772 0.00827 0.01791 0.00000 0.01791 1.78562 A8 1.97390 -0.00601 -0.01597 0.00000 -0.01597 1.95793 A9 2.03453 -0.01235 -0.02525 0.00000 -0.02525 2.00928 A10 2.10754 0.00747 0.01511 0.00000 0.01511 2.12265 A11 2.14108 0.00488 0.01015 0.00000 0.01015 2.15123 A12 1.92082 0.00374 0.00816 0.00000 0.00816 1.92898 A13 2.14978 -0.00288 -0.00545 0.00000 -0.00545 2.14433 A14 2.21258 -0.00087 -0.00273 0.00000 -0.00273 2.20985 A15 1.96381 -0.00251 -0.00926 0.00000 -0.00926 1.95455 A16 1.89574 0.00192 0.00580 0.00000 0.00580 1.90153 A17 1.85287 0.00172 0.00660 0.00000 0.00660 1.85947 A18 1.93169 -0.00017 -0.00077 0.00000 -0.00077 1.93092 A19 1.91533 -0.00024 0.00253 0.00000 0.00253 1.91786 A20 1.90197 -0.00061 -0.00458 0.00000 -0.00458 1.89739 A21 1.90222 0.00185 0.01177 0.00000 0.01177 1.91399 A22 1.94390 -0.00331 -0.01449 0.00000 -0.01449 1.92941 A23 1.86909 0.00040 0.00014 0.00000 0.00014 1.86923 A24 1.91385 0.00058 0.00143 0.00000 0.00143 1.91529 A25 1.91858 -0.00246 -0.01066 0.00000 -0.01066 1.90793 A26 1.91570 0.00290 0.01172 0.00000 0.01172 1.92741 A27 1.93926 0.00230 0.00454 0.00000 0.00454 1.94380 A28 1.93851 -0.00422 -0.01179 0.00000 -0.01179 1.92672 A29 1.88458 0.00083 0.00032 0.00000 0.00032 1.88490 A30 1.90923 0.00096 0.00570 0.00000 0.00570 1.91494 A31 1.90484 -0.00109 -0.00236 0.00000 -0.00236 1.90248 A32 1.88625 0.00122 0.00358 0.00000 0.00358 1.88983 A33 1.92455 -0.00038 -0.00214 0.00000 -0.00214 1.92241 A34 1.92541 0.00007 0.00036 0.00000 0.00036 1.92577 A35 1.92719 0.00033 0.00146 0.00000 0.00146 1.92865 A36 1.89624 0.00020 0.00263 0.00000 0.00263 1.89887 A37 1.89824 -0.00008 -0.00187 0.00000 -0.00187 1.89637 A38 1.89144 -0.00014 -0.00041 0.00000 -0.00041 1.89103 A39 1.97554 0.00509 0.00913 0.00000 0.00913 1.98467 A40 2.14330 0.00152 0.00235 0.00000 0.00235 2.14566 A41 2.16404 -0.00661 -0.01128 0.00000 -0.01128 2.15277 A42 1.93774 -0.00464 -0.01177 0.00000 -0.01177 1.92598 A43 2.10457 0.00177 0.00551 0.00000 0.00551 2.11008 A44 2.24038 0.00288 0.00653 0.00000 0.00653 2.24691 A45 1.97857 0.00533 0.01436 0.00000 0.01436 1.99294 A46 2.10200 -0.00624 -0.02027 0.00000 -0.02027 2.08173 A47 2.20240 0.00091 0.00607 0.00000 0.00607 2.20847 A48 2.10593 0.00202 0.00755 0.00000 0.00755 2.11348 A49 2.10504 -0.00457 -0.01461 0.00000 -0.01461 2.09043 A50 2.07221 0.00254 0.00706 0.00000 0.00706 2.07927 A51 2.11305 -0.00227 -0.00667 0.00000 -0.00667 2.10638 A52 2.09425 0.00177 0.00581 0.00000 0.00581 2.10007 A53 2.07576 0.00050 0.00082 0.00000 0.00082 2.07658 A54 2.09056 -0.00113 -0.00244 0.00000 -0.00244 2.08813 A55 2.09991 0.00003 -0.00037 0.00000 -0.00037 2.09955 A56 2.09269 0.00110 0.00278 0.00000 0.00278 2.09547 A57 2.09388 -0.00053 -0.00201 0.00000 -0.00201 2.09187 A58 2.09720 -0.00138 -0.00396 0.00000 -0.00396 2.09324 A59 2.09210 0.00190 0.00597 0.00000 0.00597 2.09807 A60 2.09121 -0.00060 -0.00298 0.00000 -0.00298 2.08823 A61 2.09361 0.00053 0.00165 0.00000 0.00165 2.09526 A62 2.09836 0.00007 0.00133 0.00000 0.00133 2.09969 A63 2.10720 -0.00044 -0.00096 0.00000 -0.00096 2.10624 A64 2.08498 0.00024 0.00007 0.00000 0.00007 2.08505 A65 2.09098 0.00021 0.00091 0.00000 0.00091 2.09188 A66 2.10545 -0.00284 -0.00645 0.00000 -0.00645 2.09900 A67 2.13058 0.00419 0.00927 0.00000 0.00927 2.13985 A68 2.04674 -0.00135 -0.00283 0.00000 -0.00283 2.04390 A69 2.09241 0.00024 0.00068 0.00000 0.00068 2.09308 A70 2.08881 -0.00012 -0.00019 0.00000 -0.00019 2.08862 A71 2.10197 -0.00012 -0.00050 0.00000 -0.00050 2.10147 A72 2.07123 -0.00084 -0.00195 0.00000 -0.00195 2.06928 A73 2.07645 -0.00056 -0.00050 0.00000 -0.00050 2.07595 A74 2.13550 0.00140 0.00245 0.00000 0.00245 2.13795 A75 2.06063 0.00065 0.00164 0.00000 0.00164 2.06227 A76 2.10385 -0.00041 -0.00183 0.00000 -0.00183 2.10202 A77 2.11869 -0.00024 0.00020 0.00000 0.00020 2.11889 A78 2.08194 -0.00013 -0.00042 0.00000 -0.00042 2.08152 A79 2.11747 -0.00002 0.00105 0.00000 0.00105 2.11852 A80 2.08377 0.00014 -0.00063 0.00000 -0.00063 2.08314 A81 2.07919 0.00232 0.00476 0.00000 0.00476 2.08395 A82 2.05465 -0.00150 -0.00311 0.00000 -0.00311 2.05155 A83 2.14913 -0.00082 -0.00148 0.00000 -0.00148 2.14765 A84 3.14193 -0.00010 -0.00073 0.00000 -0.00073 3.14119 A85 3.12729 0.00094 0.01495 0.00000 0.01495 3.14225 D1 0.00369 -0.00024 -0.00356 0.00000 -0.00356 0.00013 D2 3.11982 0.00000 0.00804 0.00000 0.00804 3.12786 D3 0.00505 0.00025 0.00309 0.00000 0.00309 0.00813 D4 -3.10562 -0.00010 -0.00710 0.00000 -0.00710 -3.11272 D5 1.26895 0.00036 -0.01270 0.00000 -0.01270 1.25626 D6 -0.84484 0.00052 -0.01295 0.00000 -0.01295 -0.85780 D7 -2.93948 -0.00134 -0.01892 0.00000 -0.01892 -2.95840 D8 -0.00078 0.00033 0.00610 0.00000 0.00610 0.00532 D9 3.08402 0.00017 0.00212 0.00000 0.00212 3.08613 D10 0.00117 -0.00043 -0.00764 0.00000 -0.00764 -0.00647 D11 3.14043 0.00006 0.00161 0.00000 0.00161 -3.14114 D12 -3.07675 -0.00050 -0.00399 0.00000 -0.00399 -3.08074 D13 0.06251 -0.00002 0.00527 0.00000 0.00527 0.06778 D14 -1.59477 0.00030 0.00751 0.00000 0.00751 -1.58726 D15 2.54358 0.00082 0.01059 0.00000 0.01059 2.55416 D16 0.50058 -0.00033 0.00951 0.00000 0.00951 0.51009 D17 1.47820 -0.00025 0.00213 0.00000 0.00213 1.48033 D18 -0.66664 0.00028 0.00520 0.00000 0.00520 -0.66143 D19 -2.70963 -0.00087 0.00413 0.00000 0.00413 -2.70550 D20 0.00018 -0.00015 -0.00283 0.00000 -0.00283 -0.00265 D21 3.13349 -0.00018 -0.00148 0.00000 -0.00148 3.13202 D22 0.00049 -0.00009 -0.00153 0.00000 -0.00153 -0.00104 D23 -3.13266 -0.00007 -0.00293 0.00000 -0.00293 -3.13558 D24 -0.00095 0.00029 0.00541 0.00000 0.00541 0.00445 D25 -3.14011 -0.00021 -0.00428 0.00000 -0.00428 3.13880 D26 -0.01145 0.00020 0.00308 0.00000 0.00308 -0.00837 D27 -3.12723 -0.00019 -0.00880 0.00000 -0.00880 -3.13604 D28 0.01557 0.00003 -0.00052 0.00000 -0.00052 0.01504 D29 3.13636 0.00019 0.01024 0.00000 0.01024 -3.13658 D30 0.94622 0.00085 0.00165 0.00000 0.00165 0.94787 D31 3.07827 -0.00170 -0.00784 0.00000 -0.00784 3.07042 D32 -1.09734 0.00070 0.00080 0.00000 0.00080 -1.09654 D33 3.07075 0.00145 0.00211 0.00000 0.00211 3.07286 D34 -1.08038 -0.00110 -0.00739 0.00000 -0.00739 -1.08777 D35 1.02719 0.00130 0.00125 0.00000 0.00125 1.02845 D36 -1.11263 0.00043 -0.00244 0.00000 -0.00244 -1.11507 D37 1.01942 -0.00211 -0.01194 0.00000 -0.01194 1.00747 D38 3.12699 0.00028 -0.00330 0.00000 -0.00330 3.12370 D39 -1.03295 -0.00001 -0.00726 0.00000 -0.00726 -1.04021 D40 1.09660 -0.00013 -0.00505 0.00000 -0.00505 1.09154 D41 -3.12133 -0.00057 -0.00727 0.00000 -0.00727 -3.12860 D42 -3.13994 -0.00058 -0.01356 0.00000 -0.01356 3.12969 D43 -1.01039 -0.00069 -0.01135 0.00000 -0.01135 -1.02174 D44 1.05486 -0.00113 -0.01356 0.00000 -0.01356 1.04130 D45 1.03392 0.00028 -0.00869 0.00000 -0.00869 1.02523 D46 -3.11972 0.00016 -0.00648 0.00000 -0.00648 -3.12620 D47 -1.05446 -0.00028 -0.00870 0.00000 -0.00870 -1.06316 D48 -0.01909 -0.00087 -0.01067 0.00000 -0.01067 -0.02976 D49 -3.12882 -0.00078 -0.01007 0.00000 -0.01007 -3.13888 D50 2.04505 0.00023 -0.00235 0.00000 -0.00235 2.04270 D51 -1.06468 0.00032 -0.00174 0.00000 -0.00174 -1.06642 D52 -2.13167 0.00122 0.00004 0.00000 0.00004 -2.13163 D53 1.04179 0.00132 0.00064 0.00000 0.00064 1.04243 D54 1.01067 -0.00169 -0.00454 0.00000 -0.00454 1.00612 D55 3.10528 -0.00164 -0.00242 0.00000 -0.00242 3.10287 D56 -1.08758 -0.00156 -0.00177 0.00000 -0.00177 -1.08934 D57 -1.13582 0.00144 0.00339 0.00000 0.00339 -1.13242 D58 0.95880 0.00149 0.00552 0.00000 0.00552 0.96432 D59 3.04912 0.00157 0.00617 0.00000 0.00617 3.05529 D60 3.08694 0.00005 -0.00288 0.00000 -0.00288 3.08406 D61 -1.10164 0.00010 -0.00075 0.00000 -0.00075 -1.10239 D62 0.98869 0.00018 -0.00010 0.00000 -0.00010 0.98859 D63 2.38566 -0.00054 -0.01649 0.00000 -0.01649 2.36918 D64 -0.78415 -0.00008 -0.00345 0.00000 -0.00345 -0.78760 D65 -1.75059 0.00020 -0.01476 0.00000 -0.01476 -1.76535 D66 1.36278 0.00066 -0.00173 0.00000 -0.00173 1.36105 D67 0.32142 0.00014 -0.01226 0.00000 -0.01226 0.30916 D68 -2.84839 0.00060 0.00077 0.00000 0.00077 -2.84762 D69 -0.01241 -0.00024 -0.00223 0.00000 -0.00223 -0.01465 D70 -3.13179 -0.00032 -0.01356 0.00000 -0.01356 3.13784 D71 3.09522 0.00010 0.00890 0.00000 0.00890 3.10412 D72 -0.02416 0.00002 -0.00242 0.00000 -0.00242 -0.02658 D73 2.81966 -0.00005 0.01252 0.00000 0.01252 2.83218 D74 -0.32223 0.00005 0.01484 0.00000 0.01484 -0.30740 D75 -0.34559 0.00018 0.02478 0.00000 0.02478 -0.32081 D76 2.79571 0.00028 0.02710 0.00000 0.02710 2.82280 D77 3.13098 0.00000 0.00113 0.00000 0.00113 3.13211 D78 -0.02740 -0.00005 -0.00093 0.00000 -0.00093 -0.02834 D79 -0.01032 -0.00010 -0.00117 0.00000 -0.00117 -0.01149 D80 3.11448 -0.00015 -0.00323 0.00000 -0.00323 3.11125 D81 -3.13293 -0.00005 -0.00281 0.00000 -0.00281 -3.13574 D82 -0.00021 0.00005 -0.00016 0.00000 -0.00016 -0.00037 D83 0.00837 0.00005 -0.00054 0.00000 -0.00054 0.00783 D84 3.14109 0.00015 0.00211 0.00000 0.00211 -3.13998 D85 0.00558 0.00009 0.00169 0.00000 0.00169 0.00728 D86 3.13990 -0.00001 -0.00077 0.00000 -0.00077 3.13913 D87 -3.11940 0.00013 0.00368 0.00000 0.00368 -3.11572 D88 0.01492 0.00003 0.00121 0.00000 0.00121 0.01613 D89 3.13741 -0.00006 0.00095 0.00000 0.00095 3.13836 D90 0.00126 -0.00004 -0.00057 0.00000 -0.00057 0.00069 D91 0.00306 0.00004 0.00343 0.00000 0.00343 0.00649 D92 -3.13308 0.00006 0.00190 0.00000 0.00190 -3.13118 D93 -3.13929 -0.00001 -0.00268 0.00000 -0.00268 3.14122 D94 0.00687 -0.00006 -0.00427 0.00000 -0.00427 0.00261 D95 -0.00315 -0.00002 -0.00114 0.00000 -0.00114 -0.00429 D96 -3.14018 -0.00008 -0.00273 0.00000 -0.00273 3.14028 D97 -0.00173 0.00002 0.00170 0.00000 0.00170 -0.00003 D98 -3.13443 -0.00008 -0.00095 0.00000 -0.00095 -3.13538 D99 3.13528 0.00008 0.00330 0.00000 0.00330 3.13858 D100 0.00258 -0.00003 0.00065 0.00000 0.00065 0.00323 D101 -3.10529 -0.00026 -0.00399 0.00000 -0.00399 -3.10928 D102 0.03242 -0.00019 -0.00572 0.00000 -0.00572 0.02670 D103 0.00592 -0.00025 -0.00433 0.00000 -0.00433 0.00159 D104 -3.13955 -0.00018 -0.00607 0.00000 -0.00607 3.13757 D105 -0.01466 -0.00013 -0.00804 0.00000 -0.00804 -0.02271 D106 3.10410 0.00016 0.00407 0.00000 0.00407 3.10817 D107 -3.12541 -0.00001 -0.00739 0.00000 -0.00739 -3.13280 D108 -0.00664 0.00028 0.00472 0.00000 0.00472 -0.00192 D109 3.13862 0.00007 0.00081 0.00000 0.00081 3.13943 D110 0.00080 0.00001 -0.00102 0.00000 -0.00102 -0.00022 D111 0.00095 0.00000 0.00256 0.00000 0.00256 0.00350 D112 -3.13688 -0.00006 0.00072 0.00000 0.00072 -3.13616 D113 3.13833 0.00015 0.00429 0.00000 0.00429 -3.14057 D114 0.00290 -0.00007 -0.00259 0.00000 -0.00259 0.00031 D115 -0.00704 0.00021 0.00612 0.00000 0.00612 -0.00092 D116 3.14071 -0.00001 -0.00076 0.00000 -0.00076 3.13996 D117 0.00633 -0.00020 -0.00571 0.00000 -0.00571 0.00062 D118 -3.13877 -0.00014 -0.00323 0.00000 -0.00323 3.14118 D119 -3.14148 0.00002 0.00123 0.00000 0.00123 -3.14024 D120 -0.00339 0.00008 0.00371 0.00000 0.00371 0.00032 D121 3.11952 0.00028 0.01236 0.00000 0.01236 3.13188 D122 0.00046 -0.00005 0.00036 0.00000 0.00036 0.00082 D123 -0.01863 0.00022 0.00993 0.00000 0.00993 -0.00870 D124 -3.13770 -0.00010 -0.00207 0.00000 -0.00207 -3.13977 Item Value Threshold Converged? Maximum Force 0.036171 0.000002 NO RMS Force 0.003810 0.000001 NO Maximum Displacement 0.262552 0.000006 NO RMS Displacement 0.060247 0.000004 NO Predicted change in Energy=-1.159812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992663 7.927546 6.675653 2 9 0 -2.010733 10.811512 2.836271 3 9 0 2.407134 9.474726 -0.004197 4 8 0 1.072902 8.393783 4.466340 5 7 0 1.118839 11.166190 5.086189 6 7 0 2.148040 10.902658 5.922809 7 7 0 2.708432 12.540625 4.467728 8 7 0 -0.510861 7.358521 6.485676 9 7 0 3.788398 4.283274 11.980847 10 6 0 3.072263 11.751392 5.513118 11 6 0 1.473368 12.137950 4.227328 12 6 0 -0.104770 10.395519 5.143720 13 6 0 -0.064943 9.168871 4.191171 14 6 0 -1.365015 8.318327 4.370693 15 6 0 -1.372435 7.102778 3.432525 16 6 0 -1.498548 7.858736 5.799077 17 6 0 -2.208963 7.236623 8.039720 18 6 0 -0.890548 7.008236 7.764926 19 6 0 2.997358 4.746001 11.270081 20 6 0 0.110083 6.430808 8.681505 21 6 0 -0.108092 6.400860 10.064225 22 6 0 0.832880 5.846165 10.916733 23 6 0 2.017525 5.318218 10.390665 24 6 0 2.251367 5.350787 9.011695 25 6 0 1.301021 5.904300 8.167971 26 6 0 0.060001 9.653247 2.749256 27 6 0 1.185259 9.327955 1.994018 28 6 0 1.309265 9.803302 0.698684 29 6 0 0.347691 10.603701 0.104571 30 6 0 -0.780573 10.934523 0.846713 31 6 0 -0.902864 10.458356 2.140739 32 1 0 4.040991 11.807463 5.989037 33 1 0 0.809391 12.516204 3.463438 34 1 0 0.910281 7.951751 5.318814 35 1 0 -2.220247 8.955208 4.134375 36 1 0 -2.757306 7.023097 8.945039 37 1 0 -1.011184 6.828669 10.485436 38 1 0 0.658479 5.828395 11.986341 39 1 0 3.170322 4.942246 8.607179 40 1 0 1.476076 5.926067 7.098857 41 1 0 1.959694 8.708959 2.426481 42 1 0 0.479537 10.958210 -0.910406 43 1 0 -1.564819 11.557541 0.433708 44 1 0 -0.944780 11.045887 4.897804 45 1 0 -0.212285 10.060365 6.175702 46 1 0 -0.492029 6.482639 3.613497 47 1 0 -2.267986 6.499877 3.599339 48 1 0 -1.364314 7.424940 2.388866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727656 5.419668 0.000000 4 O 4.650512 4.243977 4.788978 0.000000 5 N 5.469887 3.870677 5.516591 2.841225 0.000000 6 N 5.987061 5.179808 6.102091 3.093813 1.352270 7 N 7.658846 5.284127 5.430343 4.457719 2.190518 8 N 2.553277 5.243177 7.423710 2.767271 4.371822 9 N 9.349256 12.644013 13.133938 8.985434 10.101355 10 C 7.263375 5.821145 6.005528 4.045581 2.083409 11 C 6.608119 3.979125 5.086303 3.773101 1.344490 12 C 4.096052 3.021599 5.801601 2.419236 1.447226 13 C 4.035478 2.884461 4.879121 1.403984 2.488308 14 C 2.848647 2.997894 5.891182 2.440959 3.846010 15 C 3.717965 3.810203 5.632258 2.952141 5.045033 16 C 1.733639 4.214194 7.179398 2.945304 4.277637 17 C 1.718208 6.316249 9.540548 4.987856 5.936254 18 C 2.539790 6.325453 8.793039 4.081120 5.338712 19 C 8.192152 11.532586 12.240039 7.956176 9.109785 20 C 3.986314 7.606259 9.485952 4.748463 6.030566 21 C 4.704672 8.678549 10.823499 6.058284 6.999613 22 C 6.078954 9.901245 11.615138 6.939419 7.898081 23 C 6.761057 10.172119 11.201852 6.741590 7.946312 24 C 6.292586 9.280133 9.915515 5.595432 7.107118 25 C 4.975566 7.967149 8.986420 4.466725 6.100660 26 C 5.264352 2.374255 3.622486 2.358092 2.978487 27 C 6.429144 3.622802 2.346781 2.645313 3.597921 28 C 7.599290 4.075310 1.344366 4.029621 4.598252 29 C 7.842123 3.614904 2.351111 4.943146 5.072235 30 C 6.921835 2.342385 3.607843 4.795042 4.651300 31 C 5.598010 1.354938 4.065017 3.684363 3.641975 32 H 8.062102 6.896028 6.635510 4.772983 3.124954 33 H 6.769765 3.354462 4.881379 4.250836 2.133451 34 H 4.132139 4.782632 5.735369 0.973935 3.229586 35 H 2.847948 2.274826 6.229794 3.357116 4.116295 36 H 2.454289 7.226791 10.619357 6.050456 6.861520 37 H 4.432633 8.681696 11.345435 6.559155 7.245892 38 H 6.777956 10.755460 12.654111 7.956342 8.735908 39 H 7.115139 9.725995 9.761231 5.784361 7.439316 40 H 4.914738 7.361728 7.994574 3.630746 5.624707 41 H 6.572055 4.511423 2.587430 2.246499 3.717400 42 H 8.876340 4.501173 2.595683 5.986466 6.034162 43 H 7.360536 2.554938 4.506250 5.764465 5.385235 44 H 4.132629 2.332617 6.142759 3.360187 2.075690 45 H 3.539685 3.866578 6.737616 2.711295 2.044940 46 H 4.209243 4.652922 5.517738 2.613201 5.167143 47 H 3.468012 4.386188 6.609988 3.937016 5.954476 48 H 4.613099 3.476622 4.914488 3.345830 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466260 6.425742 0.000000 9 N 9.121779 11.215932 7.624807 0.000000 10 C 1.319993 1.359449 5.751692 9.905410 0.000000 11 C 2.203585 1.321106 5.646259 11.277073 2.087858 12 C 2.437072 3.601742 3.345013 9.963062 3.473958 13 C 3.301799 4.374565 2.956512 9.969772 4.273057 14 C 4.629189 5.867724 2.474664 10.037618 5.725426 15 C 5.747551 6.877157 3.182679 10.375819 6.759720 16 C 4.751671 6.433603 1.302750 8.885382 6.010562 17 C 6.074916 8.066743 2.305095 7.760354 7.393118 18 C 5.271901 7.377770 1.379617 6.862357 6.578148 19 C 8.198725 10.349476 6.482546 1.159762 9.067731 20 C 5.635700 7.863663 2.463308 5.387724 6.864532 21 C 6.519789 8.772132 3.726306 4.831174 7.710734 22 C 7.227520 9.482782 4.871050 3.508568 8.311774 23 C 7.152954 9.365986 5.079814 2.595338 8.141785 24 C 6.354146 8.517647 4.247549 3.509688 7.340412 25 C 5.544527 7.727445 2.868413 4.832473 6.661383 26 C 3.999046 4.278350 4.421819 11.311933 4.595092 27 C 4.340741 4.331344 5.189459 11.487467 4.670963 28 C 5.404036 4.863774 6.540572 12.802500 5.484705 29 C 6.097747 5.325590 7.210187 13.886403 6.163835 30 C 5.860421 5.278681 6.682696 13.750765 6.106305 31 C 4.879494 4.774115 5.351740 12.528659 5.370895 32 H 2.099124 2.151190 6.384284 9.621799 1.080776 33 H 3.231719 2.148383 6.121983 12.214821 3.147493 34 H 3.256488 5.001546 1.932132 8.131664 4.375979 35 H 5.106171 6.103950 3.316628 10.931509 6.142494 36 H 6.946027 8.964582 3.347759 7.718096 8.253407 37 H 6.884450 9.092568 4.065605 5.634828 8.101338 38 H 8.045705 10.285226 5.828033 3.490533 9.100047 39 H 6.616451 8.665089 4.887768 3.492549 7.479792 40 H 5.157624 7.224535 2.525042 5.646187 6.244740 41 H 4.131839 4.405560 4.940080 10.687224 4.474543 42 H 7.034189 6.032938 8.284967 14.889182 6.972305 43 H 6.659161 5.958225 7.441029 14.659751 6.880445 44 H 3.261393 3.970537 4.038105 10.876829 4.124680 45 H 2.518839 4.195170 2.735908 9.114821 3.753244 46 H 5.642646 6.904481 3.002822 9.652555 6.638712 47 H 6.654643 7.874609 3.486502 10.575575 7.730408 48 H 6.076175 6.861426 4.185289 11.332546 6.939910 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344120 1.553577 0.000000 14 C 4.760934 2.549611 1.563919 0.000000 15 C 5.838087 3.921391 2.560043 1.535504 0.000000 16 C 5.441907 2.967723 2.521316 1.506431 2.487558 17 C 7.219204 4.774209 4.810586 3.917154 4.684437 18 C 6.664583 4.354521 4.256958 3.669098 4.360144 19 C 10.322977 8.892275 8.891031 8.910296 9.277757 20 C 7.366798 5.317990 5.262197 4.931708 5.495561 21 C 8.335743 6.337877 6.492805 6.137821 6.787541 22 C 9.205701 7.409689 7.555107 7.334369 7.902902 23 C 9.208235 7.603523 7.589330 7.528765 7.943060 24 C 8.340326 6.779523 6.571188 6.589645 6.879575 25 C 7.376772 5.594050 5.323365 5.230162 5.568498 26 C 3.218082 2.512285 1.526221 2.538058 3.003934 27 C 3.600937 3.567141 2.532942 3.629302 3.682732 28 C 4.234246 4.701974 3.806365 4.779181 4.685960 29 C 4.540725 5.063702 4.350782 5.133818 5.127433 30 C 4.237575 4.383093 3.849032 4.427695 4.660363 31 C 3.580693 3.107861 2.563036 3.125060 3.626170 32 H 3.131378 4.460435 5.201267 6.634607 7.614131 33 H 1.080494 2.855931 3.535349 4.813868 5.836651 34 H 4.362646 2.651979 1.924584 2.492044 3.080525 35 H 4.876605 2.751093 2.166613 1.092193 2.154734 36 H 8.143533 5.732295 5.869619 4.953861 5.684368 37 H 8.574695 6.486751 6.781570 6.303520 7.067474 38 H 10.033784 8.262121 8.511568 8.263921 8.883493 39 H 8.593074 7.242925 6.916099 7.065057 7.216758 40 H 6.843477 5.128122 4.620082 4.608426 4.789641 41 H 3.903529 3.806558 2.724849 3.871207 3.833409 42 H 5.364308 6.108231 5.433626 6.185577 6.095507 43 H 4.894794 5.066187 4.698287 5.102184 5.373530 44 H 2.736710 1.090445 2.190121 2.809631 4.228243 45 H 3.309675 1.090355 2.180558 2.760714 4.197414 46 H 6.018482 4.219264 2.780639 2.169148 1.091988 47 H 6.795585 4.715999 3.511010 2.171889 1.092396 48 H 5.800418 4.242642 2.824529 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034927 2.503582 3.719740 1.400148 22 C 5.972973 4.411733 3.775513 2.453605 2.420845 23 C 6.316620 5.202925 4.267031 1.435576 2.792386 24 C 5.538284 4.939196 3.764731 2.454094 2.420861 25 C 4.155607 3.756531 2.486784 3.720525 1.399737 26 C 3.866620 6.243179 5.749485 10.262241 6.751163 27 C 4.882612 7.241888 6.556939 10.503493 7.366949 28 C 6.138335 8.535607 7.910963 11.839780 8.748553 29 C 6.585653 8.991123 8.552288 12.884176 9.541136 30 C 5.873828 8.213045 7.955469 12.697132 9.080786 31 C 4.527284 6.847148 6.598103 11.453717 7.747827 32 H 6.805514 8.009981 7.106788 8.879349 7.183999 33 H 5.698578 7.610965 7.192378 11.229734 8.046694 34 H 2.457999 4.200527 3.180671 7.074624 3.776410 35 H 2.119984 4.266776 4.328937 9.790767 5.699072 36 H 3.489964 1.079757 2.208546 6.611138 2.939758 37 H 4.822917 2.753657 2.729097 4.584930 2.160949 38 H 6.859832 5.077514 4.648856 2.674876 3.403761 39 H 6.179782 5.875618 4.633397 2.675720 3.403881 40 H 3.777966 4.022723 2.686196 4.594123 2.150692 41 H 4.904764 7.145203 6.286122 9.746335 6.909150 42 H 7.650929 10.058977 9.630203 13.903066 10.613134 43 H 6.517111 8.771356 8.654339 13.588139 9.854686 44 H 3.358107 5.097086 4.952369 9.789532 6.060370 45 H 2.577496 3.928715 3.507302 8.031001 4.422290 46 H 2.771910 4.807058 4.203502 8.591567 5.103913 47 H 2.697661 4.501473 4.416772 9.467851 5.611451 48 H 3.440310 5.716734 5.412958 10.250702 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007188 9.044274 9.000862 7.907679 6.705013 27 C 8.681526 9.584460 9.342074 8.136476 7.060631 28 C 10.064734 10.967880 10.702901 9.477267 8.425706 29 C 10.819719 11.822538 11.684537 10.514463 9.381451 30 C 10.294118 11.397364 11.421876 10.345902 9.123431 31 C 8.937370 10.064948 10.149432 9.123950 7.869184 32 H 7.940618 8.373245 8.098089 7.350365 6.863127 33 H 9.044866 10.002078 10.062656 9.176363 8.129674 34 H 5.095221 5.981319 5.821096 4.711783 3.530216 35 H 6.793307 8.061520 8.386153 7.534947 6.162569 36 H 2.942464 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407920 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242463 9.030486 8.656136 7.397799 6.423758 42 H 11.897785 12.889495 12.723566 11.533892 10.422753 43 H 11.020902 12.176313 12.284272 11.254729 9.999550 44 H 6.997731 8.150135 8.470713 7.718395 6.494115 45 H 5.340735 6.428781 6.725023 6.024331 4.850990 46 H 6.462662 7.449680 7.320092 6.160183 4.928766 47 H 6.816868 7.974143 8.116897 7.144127 5.827942 48 H 7.844614 8.946771 8.938898 7.825416 6.543272 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566426 5.501212 6.282262 7.050988 7.103027 33 H 3.044365 3.530637 3.905582 3.892662 3.446295 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757779 4.039498 4.998069 5.054815 4.098667 36 H 7.296756 8.317024 9.605671 10.030733 9.208127 37 H 8.305068 9.120031 10.488729 11.129230 10.479322 38 H 10.015559 10.600516 11.984766 12.809239 12.338344 39 H 8.135287 8.179781 9.467718 10.597814 10.570799 40 H 5.900523 6.141400 7.484850 8.489614 8.322643 41 H 2.145856 1.081632 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750507 3.990029 4.925174 4.984083 4.055946 45 H 3.461273 4.469456 5.690247 6.121063 5.430029 46 H 3.332327 3.678564 4.771540 5.477302 5.249535 47 H 4.010724 4.743415 5.667728 5.991372 5.427286 48 H 2.669065 3.205885 3.957442 4.272410 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408680 0.000000 33 H 2.985982 4.162234 0.000000 34 H 4.435169 5.011692 4.928167 0.000000 35 H 2.823037 7.125884 4.723299 3.494285 0.000000 36 H 7.844646 8.822978 8.540697 5.240525 5.211907 37 H 9.100567 8.398242 9.217971 5.625595 6.805878 38 H 10.991370 9.119117 10.834640 7.001997 8.928460 39 H 9.425135 7.398914 9.454993 4.997825 8.072675 40 H 7.126284 6.511628 7.555834 2.755371 5.623758 41 H 3.366938 5.159876 4.110181 3.168631 4.522106 42 H 3.386794 7.810729 4.654747 6.930189 6.062233 43 H 2.135497 7.896154 3.966759 6.556836 4.571287 44 H 2.819283 5.160300 2.701176 3.632104 2.565263 45 H 4.112933 4.601907 3.798860 2.537846 3.069250 46 H 4.259593 7.385473 6.174149 2.651956 3.061315 47 H 4.434031 8.583956 6.759061 3.894343 2.513403 48 H 3.078330 7.834862 5.639208 3.746452 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726988 2.457853 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220938 8.792517 10.068850 7.338581 5.459805 42 H 11.094687 12.212313 13.880674 11.576553 9.511248 43 H 9.717303 11.122319 13.085469 11.532100 9.240387 44 H 5.987337 7.000783 8.946509 8.243056 6.075997 45 H 4.834393 5.445724 7.240948 6.599186 4.560175 46 H 5.817983 6.900203 8.476805 6.381418 4.041156 47 H 5.393487 7.007566 8.908248 7.555122 5.156925 48 H 6.714560 8.126173 9.937413 8.086663 5.700741 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472654 5.980943 4.535900 0.000000 45 H 4.538771 7.176188 6.086163 1.772237 0.000000 46 H 3.518018 6.437420 6.084124 4.762107 4.409453 47 H 4.912119 6.911109 6.007964 4.909490 4.851868 48 H 3.563586 5.173875 4.576160 4.425159 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161806957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4737261316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.003714 -0.000243 0.000608 Rot= 1.000000 0.000017 -0.000037 0.000091 Ang= 0.01 deg. B after Tr= 0.018029 0.001587 -0.003699 Rot= 1.000000 -0.000127 0.000048 -0.000424 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3431 1989. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 1 cycles NFock= 1 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 -0.000000371 0.000001714 0.000001174 2 9 0.000000427 0.000001708 0.000001211 3 9 -0.000001379 -0.000000221 -0.000000540 4 8 0.000000073 -0.000001225 -0.000000810 5 7 0.000001152 -0.000000177 0.000000307 6 7 0.000001300 -0.000000063 0.000000061 7 7 0.000002072 -0.000001067 0.000000029 8 7 -0.000000385 0.000000455 -0.000000021 9 7 -0.000000369 -0.000002950 -0.000002036 10 6 0.000001836 -0.000001672 -0.000000366 11 6 0.000001374 -0.000000456 0.000000038 12 6 0.000001022 0.000000733 0.000000601 13 6 -0.000000117 0.000000426 0.000000227 14 6 -0.000000331 0.000001436 0.000000215 15 6 -0.000001435 0.000001057 0.000000301 16 6 0.000000162 0.000000803 0.000000500 17 6 0.000000532 0.000000911 0.000000802 18 6 0.000000000 0.000000360 0.000000119 19 6 0.000000290 -0.000002712 -0.000001415 20 6 -0.000000179 -0.000000399 -0.000000254 21 6 0.000000399 -0.000000599 -0.000000243 22 6 0.000000198 -0.000001172 -0.000000592 23 6 -0.000000142 -0.000001726 -0.000001201 24 6 -0.000000611 -0.000001609 -0.000001310 25 6 -0.000000532 -0.000000989 -0.000000708 26 6 -0.000000388 0.000000709 0.000000239 27 6 -0.000000815 0.000000111 -0.000000063 28 6 -0.000000854 0.000000277 -0.000000358 29 6 -0.000000619 0.000000870 0.000000459 30 6 -0.000000188 0.000001373 0.000000841 31 6 0.000000224 0.000001358 0.000000579 32 1 0.000002010 -0.000002214 -0.000000688 33 1 0.000001481 0.000000206 0.000000685 34 1 -0.000000484 -0.000000474 0.000000030 35 1 0.000000102 0.000001331 0.000001049 36 1 0.000000190 0.000001098 0.000000845 37 1 0.000000869 -0.000000113 0.000000133 38 1 0.000000578 -0.000001278 -0.000000582 39 1 -0.000000967 -0.000002126 -0.000001583 40 1 -0.000000827 -0.000000930 -0.000000855 41 1 -0.000000937 -0.000000376 -0.000000712 42 1 -0.000000781 0.000000984 0.000000355 43 1 -0.000000025 0.000001961 0.000001182 44 1 0.000001115 0.000000691 0.000000890 45 1 0.000000964 -0.000000084 0.000000576 46 1 -0.000001990 0.000000676 -0.000000152 47 1 -0.000001912 0.000001857 0.000000629 48 1 -0.000001734 0.000001526 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002950 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002891 RMS 0.000000344 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 Update second derivatives using 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 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 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 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00002 0.00009 0.00321 0.00393 Eigenvalues --- 0.00441 0.00597 0.00718 0.00844 0.01003 Eigenvalues --- 0.01440 0.01577 0.01655 0.01787 0.01919 Eigenvalues --- 0.01981 0.02070 0.02105 0.02138 0.02162 Eigenvalues --- 0.02170 0.02202 0.02206 0.02226 0.02243 Eigenvalues --- 0.02256 0.02273 0.02372 0.02395 0.02588 Eigenvalues --- 0.02613 0.02655 0.02890 0.03596 0.04478 Eigenvalues --- 0.04637 0.04643 0.04855 0.04938 0.05396 Eigenvalues --- 0.05556 0.05638 0.06086 0.06666 0.06895 Eigenvalues --- 0.07458 0.07723 0.08423 0.08668 0.09651 Eigenvalues --- 0.11332 0.12498 0.13960 0.14291 0.14677 Eigenvalues --- 0.15246 0.15439 0.15667 0.15832 0.15908 Eigenvalues --- 0.15989 0.16002 0.16067 0.16256 0.16501 Eigenvalues --- 0.17611 0.18033 0.19291 0.19540 0.21251 Eigenvalues --- 0.21433 0.22004 0.22171 0.22684 0.22839 Eigenvalues --- 0.23240 0.23482 0.23732 0.24340 0.24775 Eigenvalues --- 0.24996 0.25199 0.25402 0.26332 0.27362 Eigenvalues --- 0.28179 0.28695 0.29172 0.29890 0.30636 Eigenvalues --- 0.32453 0.32663 0.33521 0.33973 0.34316 Eigenvalues --- 0.34385 0.34712 0.34807 0.35152 0.35276 Eigenvalues --- 0.35420 0.35522 0.35530 0.35593 0.35619 Eigenvalues --- 0.35741 0.35995 0.36244 0.36374 0.36994 Eigenvalues --- 0.37840 0.38683 0.40078 0.41512 0.41658 Eigenvalues --- 0.42861 0.43073 0.44515 0.44937 0.45611 Eigenvalues --- 0.46178 0.46711 0.46885 0.47435 0.47997 Eigenvalues --- 0.48306 0.49361 0.50078 0.51368 0.52217 Eigenvalues --- 0.53157 0.53448 0.54261 0.59634 0.61395 Eigenvalues --- 0.64438 0.69639 1.25562 RFO step: Lambda=-9.67251089D-08 EMin= 1.16458103D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.02999845 RMS(Int)= 0.00035089 Iteration 2 RMS(Cart)= 0.00061886 RMS(Int)= 0.00003184 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00204 0.00205 3.27815 R2 3.24694 0.00000 0.00000 0.00382 0.00382 3.25076 R3 2.56046 0.00000 0.00000 0.00222 0.00222 2.56268 R4 2.54048 0.00000 0.00000 -0.00493 -0.00493 2.53555 R5 2.65315 0.00000 0.00000 -0.00322 -0.00322 2.64992 R6 1.84047 0.00000 0.00000 0.00101 0.00101 1.84148 R7 2.55542 0.00000 0.00000 0.00575 0.00576 2.56118 R8 2.54072 0.00000 0.00000 0.00999 0.01001 2.55073 R9 2.73486 0.00000 0.00000 -0.00104 -0.00104 2.73382 R10 2.49443 0.00000 0.00000 0.00030 0.00029 2.49471 R11 2.56899 0.00000 0.00000 -0.01070 -0.01072 2.55827 R12 2.49653 0.00000 0.00000 -0.00293 -0.00293 2.49360 R13 2.46184 0.00000 0.00000 -0.00048 -0.00048 2.46137 R14 2.60710 0.00000 0.00000 -0.00237 -0.00238 2.60472 R15 2.19163 0.00000 0.00000 -0.00122 -0.00122 2.19041 R16 2.04237 0.00000 0.00000 -0.00406 -0.00406 2.03831 R17 2.04184 0.00000 0.00000 0.00679 0.00679 2.04863 R18 2.93583 0.00000 0.00000 0.00136 0.00136 2.93719 R19 2.06064 0.00000 0.00000 0.00098 0.00098 2.06163 R20 2.06047 0.00000 0.00000 0.00352 0.00352 2.06400 R21 2.95538 0.00000 0.00000 0.00092 0.00092 2.95630 R22 2.88414 0.00000 0.00000 0.00552 0.00552 2.88966 R23 2.90168 0.00000 0.00000 -0.00451 -0.00451 2.89717 R24 2.84674 0.00000 0.00000 0.00184 0.00184 2.84858 R25 2.06394 0.00000 0.00000 0.00346 0.00346 2.06741 R26 2.06356 0.00000 0.00000 -0.00017 -0.00017 2.06339 R27 2.06433 0.00000 0.00000 0.00009 0.00009 2.06442 R28 2.06411 0.00000 0.00000 -0.00041 -0.00041 2.06370 R29 2.58132 0.00000 0.00000 -0.00096 -0.00097 2.58035 R30 2.04045 0.00000 0.00000 0.00066 0.00066 2.04110 R31 2.78682 0.00000 0.00000 0.00120 0.00120 2.78801 R32 2.71285 0.00000 0.00000 -0.00108 -0.00108 2.71177 R33 2.64590 0.00000 0.00000 -0.00065 -0.00065 2.64525 R34 2.64512 0.00000 0.00000 -0.00180 -0.00180 2.64332 R35 2.61840 0.00000 0.00000 0.00161 0.00161 2.62001 R36 2.04930 0.00000 0.00000 0.00242 0.00242 2.05172 R37 2.64485 0.00000 0.00000 -0.00437 -0.00437 2.64047 R38 2.04823 0.00000 0.00000 0.00013 0.00013 2.04836 R39 2.64379 0.00000 0.00000 -0.00444 -0.00444 2.63935 R40 2.61944 0.00000 0.00000 0.00165 0.00165 2.62109 R41 2.04843 0.00000 0.00000 -0.00130 -0.00130 2.04713 R42 2.04765 0.00000 0.00000 0.00136 0.00136 2.04901 R43 2.63372 0.00000 0.00000 0.00418 0.00418 2.63789 R44 2.63588 0.00000 0.00000 0.00243 0.00243 2.63831 R45 2.61795 0.00000 0.00000 0.00050 0.00050 2.61845 R46 2.04399 0.00000 0.00000 -0.00054 -0.00054 2.04345 R47 2.61728 0.00000 0.00000 -0.00021 -0.00021 2.61707 R48 2.62747 0.00000 0.00000 0.00128 0.00128 2.62875 R49 2.04688 0.00000 0.00000 0.00069 0.00069 2.04757 R50 2.61588 0.00000 0.00000 -0.00014 -0.00014 2.61574 R51 2.04734 0.00000 0.00000 -0.00040 -0.00040 2.04693 A1 1.56315 0.00000 0.00000 -0.00295 -0.00294 1.56021 A2 1.86167 0.00000 0.00000 0.00992 0.00992 1.87158 A3 1.91280 0.00000 0.00000 -0.00789 -0.00797 1.90483 A4 2.11194 0.00000 0.00000 0.00138 0.00126 2.11320 A5 2.25651 0.00000 0.00000 0.00808 0.00796 2.26447 A6 1.78807 0.00000 0.00000 0.00122 0.00123 1.78930 A7 1.78562 0.00000 0.00000 0.00245 0.00243 1.78806 A8 1.95793 0.00000 0.00000 0.00435 0.00434 1.96226 A9 2.00928 0.00000 0.00000 0.00291 0.00286 2.01215 A10 2.12265 0.00000 0.00000 -0.00645 -0.00647 2.11618 A11 2.15123 0.00000 0.00000 0.00363 0.00361 2.15484 A12 1.92898 0.00000 0.00000 0.00121 0.00120 1.93018 A13 2.14433 0.00000 0.00000 -0.01237 -0.01241 2.13192 A14 2.20985 0.00000 0.00000 0.01107 0.01103 2.22088 A15 1.95455 0.00000 0.00000 0.00028 0.00025 1.95480 A16 1.90153 0.00000 0.00000 -0.00461 -0.00463 1.89690 A17 1.85947 0.00000 0.00000 0.00059 0.00057 1.86003 A18 1.93092 0.00000 0.00000 -0.00615 -0.00615 1.92477 A19 1.91786 0.00000 0.00000 0.01030 0.01030 1.92816 A20 1.89739 0.00000 0.00000 -0.00024 -0.00022 1.89717 A21 1.91399 0.00000 0.00000 0.00855 0.00855 1.92255 A22 1.92941 0.00000 0.00000 0.00025 0.00024 1.92965 A23 1.86923 0.00000 0.00000 -0.00294 -0.00294 1.86629 A24 1.91529 0.00000 0.00000 -0.00283 -0.00283 1.91245 A25 1.90793 0.00000 0.00000 -0.00020 -0.00021 1.90772 A26 1.92741 0.00000 0.00000 -0.00271 -0.00272 1.92469 A27 1.94380 0.00000 0.00000 -0.01121 -0.01121 1.93259 A28 1.92672 0.00000 0.00000 0.00035 0.00036 1.92707 A29 1.88490 0.00000 0.00000 0.00094 0.00092 1.88582 A30 1.91494 0.00000 0.00000 0.00409 0.00408 1.91901 A31 1.90248 0.00000 0.00000 -0.00008 -0.00011 1.90237 A32 1.88983 0.00000 0.00000 0.00632 0.00631 1.89614 A33 1.92241 0.00000 0.00000 0.00206 0.00206 1.92447 A34 1.92577 0.00000 0.00000 -0.00438 -0.00439 1.92138 A35 1.92865 0.00000 0.00000 -0.00570 -0.00571 1.92294 A36 1.89887 0.00000 0.00000 0.00208 0.00208 1.90095 A37 1.89637 0.00000 0.00000 0.00409 0.00410 1.90047 A38 1.89103 0.00000 0.00000 0.00209 0.00206 1.89309 A39 1.98467 0.00000 0.00000 -0.00096 -0.00111 1.98356 A40 2.14566 0.00000 0.00000 0.00340 0.00323 2.14889 A41 2.15277 0.00000 0.00000 -0.00286 -0.00303 2.14974 A42 1.92598 0.00000 0.00000 0.00362 0.00359 1.92957 A43 2.11008 0.00000 0.00000 -0.00610 -0.00610 2.10398 A44 2.24691 0.00000 0.00000 0.00230 0.00229 2.24920 A45 1.99294 0.00000 0.00000 -0.00436 -0.00446 1.98847 A46 2.08173 0.00000 0.00000 0.00220 0.00213 2.08385 A47 2.20847 0.00000 0.00000 0.00193 0.00186 2.21033 A48 2.11348 0.00000 0.00000 0.00125 0.00124 2.11472 A49 2.09043 0.00000 0.00000 0.00162 0.00160 2.09204 A50 2.07927 0.00000 0.00000 -0.00286 -0.00286 2.07641 A51 2.10638 0.00000 0.00000 0.00078 0.00078 2.10717 A52 2.10007 0.00000 0.00000 -0.00209 -0.00209 2.09797 A53 2.07658 0.00000 0.00000 0.00132 0.00132 2.07790 A54 2.08813 0.00000 0.00000 0.00066 0.00066 2.08878 A55 2.09955 0.00000 0.00000 0.00198 0.00197 2.10152 A56 2.09547 0.00000 0.00000 -0.00271 -0.00272 2.09275 A57 2.09187 0.00000 0.00000 -0.00178 -0.00179 2.09008 A58 2.09324 0.00000 0.00000 0.00208 0.00207 2.09531 A59 2.09807 0.00000 0.00000 -0.00031 -0.00031 2.09776 A60 2.08823 0.00000 0.00000 0.00045 0.00045 2.08868 A61 2.09526 0.00000 0.00000 -0.00206 -0.00206 2.09320 A62 2.09969 0.00000 0.00000 0.00161 0.00161 2.10130 A63 2.10624 0.00000 0.00000 0.00125 0.00125 2.10749 A64 2.08505 0.00000 0.00000 -0.00062 -0.00063 2.08442 A65 2.09188 0.00000 0.00000 -0.00059 -0.00061 2.09128 A66 2.09900 0.00000 0.00000 -0.00200 -0.00200 2.09700 A67 2.13985 0.00000 0.00000 0.00269 0.00270 2.14255 A68 2.04390 0.00000 0.00000 -0.00064 -0.00066 2.04325 A69 2.09308 0.00000 0.00000 0.00190 0.00189 2.09498 A70 2.08862 0.00000 0.00000 -0.00192 -0.00191 2.08670 A71 2.10147 0.00000 0.00000 0.00001 0.00002 2.10149 A72 2.06928 0.00000 0.00000 0.00046 0.00046 2.06974 A73 2.07595 0.00000 0.00000 0.00294 0.00294 2.07889 A74 2.13795 0.00000 0.00000 -0.00341 -0.00342 2.13453 A75 2.06227 0.00000 0.00000 0.00330 0.00330 2.06557 A76 2.10202 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0.00000 0.00000 0.00259 0.00258 -1.06058 D48 -0.02976 0.00000 0.00000 -0.00638 -0.00638 -0.03613 D49 -3.13888 0.00000 0.00000 -0.00817 -0.00816 3.13614 D50 2.04270 0.00000 0.00000 0.00202 0.00202 2.04472 D51 -1.06642 0.00000 0.00000 0.00023 0.00023 -1.06619 D52 -2.13163 0.00000 0.00000 -0.00332 -0.00332 -2.13495 D53 1.04243 0.00000 0.00000 -0.00511 -0.00511 1.03732 D54 1.00612 0.00000 0.00000 0.00949 0.00948 1.01561 D55 3.10287 0.00000 0.00000 0.01059 0.01058 3.11344 D56 -1.08934 0.00000 0.00000 0.00672 0.00672 -1.08263 D57 -1.13242 0.00000 0.00000 0.01377 0.01377 -1.11865 D58 0.96432 0.00000 0.00000 0.01487 0.01487 0.97918 D59 3.05529 0.00000 0.00000 0.01100 0.01101 3.06630 D60 3.08406 0.00000 0.00000 0.00376 0.00376 3.08782 D61 -1.10239 0.00000 0.00000 0.00486 0.00486 -1.09753 D62 0.98859 0.00000 0.00000 0.00098 0.00100 0.98959 D63 2.36918 0.00000 0.00000 0.06672 0.06673 2.43591 D64 -0.78760 0.00000 0.00000 0.03091 0.03092 -0.75668 D65 -1.76535 0.00000 0.00000 0.05561 0.05560 -1.70975 D66 1.36105 0.00000 0.00000 0.01980 0.01979 1.38084 D67 0.30916 0.00000 0.00000 0.06161 0.06161 0.37078 D68 -2.84762 0.00000 0.00000 0.02580 0.02580 -2.82182 D69 -0.01465 0.00000 0.00000 -0.01368 -0.01363 -0.02828 D70 3.13784 0.00000 0.00000 0.01093 0.01094 -3.13441 D71 3.10412 0.00000 0.00000 -0.02297 -0.02295 3.08117 D72 -0.02658 0.00000 0.00000 0.00164 0.00161 -0.02496 D73 2.83218 0.00000 0.00000 -0.04442 -0.04440 2.78778 D74 -0.30740 0.00000 0.00000 -0.05265 -0.05264 -0.36003 D75 -0.32081 0.00000 0.00000 -0.07020 -0.07021 -0.39101 D76 2.82280 0.00000 0.00000 -0.07842 -0.07845 2.74436 D77 3.13211 0.00000 0.00000 -0.01089 -0.01088 3.12122 D78 -0.02834 0.00000 0.00000 -0.01049 -0.01048 -0.03882 D79 -0.01149 0.00000 0.00000 -0.00271 -0.00271 -0.01420 D80 3.11125 0.00000 0.00000 -0.00231 -0.00231 3.10894 D81 -3.13574 0.00000 0.00000 0.00817 0.00816 -3.12758 D82 -0.00037 0.00000 0.00000 0.01658 0.01658 0.01621 D83 0.00783 0.00000 0.00000 0.00010 0.00010 0.00793 D84 -3.13998 0.00000 0.00000 0.00851 0.00852 -3.13147 D85 0.00728 0.00000 0.00000 0.00320 0.00321 0.01048 D86 3.13913 0.00000 0.00000 -0.00436 -0.00437 3.13476 D87 -3.11572 0.00000 0.00000 0.00284 0.00285 -3.11287 D88 0.01613 0.00000 0.00000 -0.00472 -0.00473 0.01141 D89 3.13836 0.00000 0.00000 -0.00609 -0.00609 3.13228 D90 0.00069 0.00000 0.00000 -0.00107 -0.00106 -0.00037 D91 0.00649 0.00000 0.00000 0.00143 0.00142 0.00791 D92 -3.13118 0.00000 0.00000 0.00646 0.00645 -3.12474 D93 3.14122 0.00000 0.00000 0.00353 0.00354 -3.13843 D94 0.00261 0.00000 0.00000 0.00379 0.00379 0.00640 D95 -0.00429 0.00000 0.00000 -0.00151 -0.00151 -0.00580 D96 3.14028 0.00000 0.00000 -0.00126 -0.00126 3.13902 D97 -0.00003 0.00000 0.00000 0.00198 0.00198 0.00195 D98 -3.13538 0.00000 0.00000 -0.00647 -0.00647 3.14134 D99 3.13858 0.00000 0.00000 0.00172 0.00172 3.14030 D100 0.00323 0.00000 0.00000 -0.00673 -0.00673 -0.00350 D101 -3.10928 0.00000 0.00000 0.00618 0.00618 -3.10310 D102 0.02670 0.00000 0.00000 0.00499 0.00500 0.03170 D103 0.00159 0.00000 0.00000 0.00793 0.00793 0.00952 D104 3.13757 0.00000 0.00000 0.00675 0.00675 -3.13887 D105 -0.02271 0.00000 0.00000 -0.01688 -0.01687 -0.03958 D106 3.10817 0.00000 0.00000 -0.01077 -0.01077 3.09741 D107 -3.13280 0.00000 0.00000 -0.01859 -0.01858 3.13180 D108 -0.00192 0.00000 0.00000 -0.01248 -0.01248 -0.01440 D109 3.13943 0.00000 0.00000 -0.00697 -0.00697 3.13246 D110 -0.00022 0.00000 0.00000 -0.00148 -0.00148 -0.00171 D111 0.00350 0.00000 0.00000 -0.00578 -0.00577 -0.00227 D112 -3.13616 0.00000 0.00000 -0.00029 -0.00029 -3.13644 D113 -3.14057 0.00000 0.00000 0.00440 0.00441 -3.13616 D114 0.00031 0.00000 0.00000 0.00259 0.00260 0.00290 D115 -0.00092 0.00000 0.00000 -0.00111 -0.00111 -0.00203 D116 3.13996 0.00000 0.00000 -0.00292 -0.00292 3.13704 D117 0.00062 0.00000 0.00000 -0.00304 -0.00304 -0.00242 D118 3.14118 0.00000 0.00000 -0.00331 -0.00331 3.13787 D119 -3.14024 0.00000 0.00000 -0.00121 -0.00121 -3.14145 D120 0.00032 0.00000 0.00000 -0.00148 -0.00148 -0.00116 D121 3.13188 0.00000 0.00000 0.01616 0.01616 -3.13514 D122 0.00082 0.00000 0.00000 0.01016 0.01016 0.01098 D123 -0.00870 0.00000 0.00000 0.01642 0.01642 0.00772 D124 -3.13977 0.00000 0.00000 0.01043 0.01042 -3.12934 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.200873 0.000006 NO RMS Displacement 0.029955 0.000004 NO Predicted change in Energy=-1.518792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.023149 7.859435 6.662148 2 9 0 -2.008635 10.809691 2.830384 3 9 0 2.414648 9.445266 0.005714 4 8 0 1.059247 8.369212 4.465049 5 7 0 1.128321 11.161884 5.074834 6 7 0 2.168331 10.908635 5.906180 7 7 0 2.694576 12.579184 4.479768 8 7 0 -0.521965 7.375714 6.493024 9 7 0 3.802186 4.291748 11.969361 10 6 0 3.069618 11.789749 5.513618 11 6 0 1.472748 12.151484 4.223960 12 6 0 -0.093239 10.390574 5.150603 13 6 0 -0.066241 9.162142 4.198731 14 6 0 -1.379127 8.330686 4.378649 15 6 0 -1.392499 7.125709 3.430862 16 6 0 -1.514630 7.864203 5.805639 17 6 0 -2.226677 7.174210 8.024239 18 6 0 -0.896953 7.002398 7.765774 19 6 0 3.007118 4.758331 11.266714 20 6 0 0.111992 6.436067 8.681179 21 6 0 -0.087575 6.432893 10.066680 22 6 0 0.855666 5.876700 10.917086 23 6 0 2.024515 5.324113 10.387157 24 6 0 2.242085 5.331265 9.007540 25 6 0 1.288773 5.883557 8.164927 26 6 0 0.061240 9.645198 2.753502 27 6 0 1.183971 9.304969 1.997002 28 6 0 1.318779 9.781717 0.702981 29 6 0 0.368131 10.597129 0.111966 30 6 0 -0.758631 10.941377 0.851553 31 6 0 -0.893761 10.459722 2.142187 32 1 0 4.033632 11.855568 5.992974 33 1 0 0.793370 12.522016 3.464752 34 1 0 0.904840 7.926365 5.319238 35 1 0 -2.226883 8.980105 4.141049 36 1 0 -2.783134 6.916800 8.913464 37 1 0 -0.979523 6.883553 10.491099 38 1 0 0.698723 5.882741 11.989594 39 1 0 3.150880 4.903835 8.601431 40 1 0 1.455312 5.890601 7.093525 41 1 0 1.947742 8.673760 2.430060 42 1 0 0.509879 10.954284 -0.901138 43 1 0 -1.531689 11.578849 0.440074 44 1 0 -0.933398 11.041461 4.904259 45 1 0 -0.193557 10.067161 6.189007 46 1 0 -0.523170 6.490896 3.613947 47 1 0 -2.299724 6.537014 3.585197 48 1 0 -1.371526 7.463035 2.392414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941220 0.000000 3 F 8.740286 5.422717 0.000000 4 O 4.664019 4.247348 4.783374 0.000000 5 N 5.537187 3.873253 5.504307 2.859305 0.000000 6 N 6.067995 5.188194 6.084211 3.123394 1.355320 7 N 7.728596 5.288835 5.469640 4.516457 2.194539 8 N 2.553137 5.236154 7.415654 2.756801 4.366897 9 N 9.353080 12.640021 13.100109 8.970180 10.093702 10 C 7.340865 5.826570 6.021843 4.103798 2.086955 11 C 6.676791 3.982774 5.099450 3.812438 1.349787 12 C 4.156417 3.037732 5.801119 2.425719 1.446675 13 C 4.063099 2.891312 4.880201 1.402279 2.488675 14 C 2.852938 2.989795 5.895556 2.440209 3.845472 15 C 3.693045 3.783110 5.621953 2.937159 5.034668 16 C 1.734722 4.215695 7.181790 2.945684 4.288819 17 C 1.720231 6.343532 9.539200 4.989305 5.988034 18 C 2.544251 6.331618 8.783669 4.073044 5.352029 19 C 8.196524 11.530325 12.211818 7.943256 9.103557 20 C 3.991438 7.606409 9.466847 4.733930 6.030920 21 C 4.716297 8.672417 10.796228 6.036788 6.982857 22 C 6.089412 9.896129 11.585470 6.919743 7.882856 23 C 6.766274 10.171661 11.176334 6.728724 7.943772 24 C 6.294061 9.286497 9.898871 5.591284 7.120588 25 C 4.975451 7.974776 8.973635 4.463212 6.118428 26 C 5.289605 2.376203 3.623374 2.356597 2.971125 27 C 6.446163 3.626493 2.345096 2.642433 3.595036 28 C 7.619657 4.080964 1.341756 4.026870 4.588490 29 C 7.867695 3.617181 2.350811 4.938683 5.052415 30 C 6.956250 2.344275 3.608808 4.793544 4.630909 31 C 5.632569 1.356111 4.066843 3.685127 3.630740 32 H 8.137262 6.899625 6.654167 4.830755 3.124901 33 H 6.821203 3.344505 4.905087 4.279843 2.134131 34 H 4.151745 4.795446 5.728884 0.974471 3.252424 35 H 2.871564 2.261164 6.233873 3.358097 4.109685 36 H 2.452467 7.263492 10.618761 6.054898 6.932193 37 H 4.448553 8.669498 11.314860 6.532767 7.216859 38 H 6.792741 10.746895 12.619404 7.932925 8.710213 39 H 7.114424 9.736771 9.749511 5.787350 7.462628 40 H 4.911111 7.373652 7.987054 3.634456 5.654066 41 H 6.579016 4.513910 2.586634 2.241284 3.722505 42 H 8.903015 4.504230 2.593774 5.981669 6.011474 43 H 7.400858 2.555908 4.507152 5.763258 5.360085 44 H 4.193152 2.347511 6.144346 3.362209 2.072265 45 H 3.620014 3.889243 6.739629 2.724808 2.046256 46 H 4.173047 4.633850 5.511662 2.599325 5.165244 47 H 3.426334 4.348591 6.595144 3.926038 5.946422 48 H 4.595173 3.434797 4.894965 3.320486 5.208272 6 7 8 9 10 6 N 0.000000 7 N 2.258832 0.000000 8 N 4.479241 6.440142 0.000000 9 N 9.122217 11.225079 7.628853 0.000000 10 C 1.320146 1.353776 5.774288 9.921355 0.000000 11 C 2.204172 1.319557 5.651151 11.277986 2.084242 12 C 2.440078 3.607208 3.327954 9.943112 3.477518 13 C 3.310428 4.401962 2.943261 9.953299 4.297309 14 C 4.643666 5.886852 2.473313 10.038822 5.748444 15 C 5.754758 6.895272 3.193300 10.388554 6.782450 16 C 4.779422 6.458049 1.302499 8.889457 6.042393 17 C 6.143956 8.123777 2.300275 7.760140 7.460373 18 C 5.302145 7.402531 1.378359 6.862921 6.612460 19 C 8.201532 10.359829 6.487931 1.159114 9.085310 20 C 5.650930 7.877785 2.464318 5.387743 6.887881 21 C 6.513918 8.759615 3.721375 4.830625 7.706760 22 C 7.221678 9.473328 4.870034 3.507326 8.310427 23 C 7.161474 9.379887 5.085067 2.594082 8.163827 24 C 6.382078 8.557908 4.259406 3.505266 7.389473 25 C 5.579155 7.770978 2.881070 4.829578 6.714458 26 C 3.996935 4.303804 4.413016 11.295404 4.611690 27 C 4.338477 4.377960 5.181356 11.464527 4.700679 28 C 5.391193 4.897219 6.534660 12.776478 5.499078 29 C 6.075416 5.330909 7.203310 13.861760 6.156153 30 C 5.841013 5.269819 6.678035 13.734055 6.091804 31 C 4.872944 4.778344 5.345944 12.516756 5.370652 32 H 2.093696 2.146271 6.408791 9.642725 1.078627 33 H 3.233278 2.155947 6.114324 12.211415 3.148868 34 H 3.291632 5.055353 1.927891 8.113519 4.432808 35 H 5.113983 6.106461 3.318523 10.936765 6.150689 36 H 7.035304 9.040220 3.343953 7.719834 8.340222 37 H 6.865257 9.059543 4.054157 5.636262 8.077229 38 H 8.026661 10.257839 5.825061 3.487571 9.080317 39 H 6.654878 8.723950 4.903607 3.484509 7.546986 40 H 5.205655 7.287293 2.544757 5.642510 6.316805 41 H 4.138446 4.473410 4.928696 10.660171 4.525077 42 H 7.006578 6.030535 8.279160 14.861979 6.956965 43 H 6.634580 5.931367 7.438016 14.645017 6.852544 44 H 3.262240 3.963204 4.016360 10.858179 4.117693 45 H 2.523209 4.192025 2.728399 9.095815 3.751236 46 H 5.658173 6.940518 3.011974 9.662190 6.677928 47 H 6.667949 7.889937 3.509886 10.609841 7.754990 48 H 6.062119 6.860409 4.188601 11.337648 6.941623 11 12 13 14 15 11 C 0.000000 12 C 2.532151 0.000000 13 C 3.362334 1.554296 0.000000 14 C 4.770285 2.548051 1.564404 0.000000 15 C 5.839269 3.912151 2.548655 1.533116 0.000000 16 C 5.459571 2.971864 2.522821 1.507404 2.489950 17 C 7.273316 4.811896 4.822226 3.917410 4.668759 18 C 6.683788 4.354861 4.251867 3.670076 4.364886 19 C 10.325376 8.873623 8.876682 8.913266 9.293099 20 C 7.374582 5.305206 5.249342 4.932016 5.504991 21 C 8.323117 6.311187 6.471637 6.133794 6.798301 22 C 9.195197 7.384294 7.535273 7.332633 7.915669 23 C 9.214252 7.587846 7.576169 7.531695 7.956869 24 C 8.365997 6.776895 6.567240 6.598207 6.894169 25 C 7.406212 5.595472 5.321268 5.238515 5.580639 26 C 3.230491 2.515064 1.529144 2.538445 2.986636 27 C 3.625656 3.571415 2.535950 3.631934 3.666515 28 C 4.246975 4.705937 3.810830 4.784843 4.674050 29 C 4.532626 5.063931 4.353104 5.137534 5.115236 30 C 4.220964 4.384970 3.853398 4.431831 4.649080 31 C 3.577178 3.113870 2.568634 3.125722 3.609026 32 H 3.126516 4.459468 5.223295 6.657988 7.640607 33 H 1.084086 2.858533 3.544913 4.808555 5.822310 34 H 4.401567 2.664006 1.930202 2.502937 3.079737 35 H 4.873581 2.749738 2.169064 1.094024 2.153913 36 H 8.216198 5.784615 5.886576 4.953268 5.660074 37 H 8.546448 6.450240 6.754254 6.294119 7.076449 38 H 10.010061 8.229189 8.487472 8.260532 8.897756 39 H 8.631732 7.248229 6.918585 7.077864 7.232828 40 H 6.887188 5.140303 4.625790 4.621538 4.801106 41 H 3.941860 3.809778 2.724489 3.870757 3.815138 42 H 5.350424 6.107790 5.436208 6.190942 6.086317 43 H 4.865423 5.066579 4.702713 5.107466 5.366064 44 H 2.735781 1.090966 2.186680 2.797006 4.208893 45 H 3.313969 1.092219 2.190084 2.774585 4.206776 46 H 6.033081 4.213507 2.772420 2.168469 1.091898 47 H 6.794250 4.708396 3.500881 2.166638 1.092446 48 H 5.781523 4.220439 2.802412 2.167487 1.092064 16 17 18 19 20 16 C 0.000000 17 C 2.430080 0.000000 18 C 2.228534 1.365463 0.000000 19 C 7.740542 6.613829 5.703875 0.000000 20 C 3.599195 2.538858 1.475353 4.228658 0.000000 21 C 4.716101 3.049078 2.504715 3.717710 1.399804 22 C 5.974559 4.421870 3.777517 2.449844 2.421822 23 C 6.322018 5.203737 4.268872 1.435005 2.793662 24 C 5.548050 4.932866 3.766727 2.453038 2.421652 25 C 4.165125 3.747528 2.487675 3.720205 1.398784 26 C 3.869218 6.254679 5.746773 10.248631 6.740805 27 C 4.885076 7.245705 6.550634 10.484433 7.352412 28 C 6.143467 8.542258 7.906778 11.818517 8.735065 29 C 6.590264 9.002970 8.550047 12.864067 9.529505 30 C 5.880774 8.233719 7.958715 12.684104 9.075178 31 C 4.532447 6.868027 6.601351 11.444637 7.743369 32 H 6.837346 8.076672 7.141901 8.901508 7.209487 33 H 5.701038 7.649094 7.198761 11.227025 8.044511 34 H 2.468661 4.205849 3.175801 7.058929 3.761947 35 H 2.126829 4.282572 4.338049 9.797614 5.705720 36 H 3.487873 1.080105 2.209570 6.612397 2.943945 37 H 4.816799 2.779438 2.729164 4.583825 2.160430 38 H 6.860497 5.094105 4.651932 2.667497 3.405295 39 H 6.192513 5.865652 4.635434 2.673121 3.404253 40 H 3.791347 4.008856 2.687222 4.594088 2.150044 41 H 4.902849 7.139276 6.273403 9.723133 6.888667 42 H 7.656899 10.071746 9.628705 13.881018 10.601576 43 H 6.525961 8.797921 8.660986 13.577053 9.852193 44 H 3.353399 5.134440 4.950114 9.771705 6.047117 45 H 2.597157 3.983819 3.517631 8.013183 4.414649 46 H 2.769924 4.776979 4.199883 8.604043 5.107179 47 H 2.703361 4.485136 4.434137 9.504314 5.638758 48 H 3.439697 5.703696 5.413908 10.258711 6.542481 21 22 23 24 25 21 C 0.000000 22 C 1.386450 0.000000 23 C 2.406870 1.397278 0.000000 24 C 2.786159 2.421987 1.396685 0.000000 25 C 2.410968 2.786037 2.406782 1.387021 0.000000 26 C 7.988969 9.026449 8.988821 7.904372 6.703753 27 C 8.659409 9.561836 9.324614 8.127581 7.054101 28 C 10.043471 10.944933 10.684173 9.467033 8.418860 29 C 10.800225 11.801303 11.667384 10.505820 9.376328 30 C 10.280822 11.382963 11.411717 10.343973 9.124629 31 C 8.925407 10.053031 10.142502 9.125113 7.872620 32 H 7.936298 8.372169 8.124364 7.407009 6.922178 33 H 9.024352 9.985058 10.062068 9.193920 8.149000 34 H 5.074796 5.961497 5.805961 4.703864 3.523977 35 H 6.795442 8.065228 8.393719 7.547744 6.175762 36 H 2.971550 4.282192 5.274648 5.270256 4.267121 37 H 1.085724 2.136150 3.386281 3.871602 3.399446 38 H 2.149076 1.083947 2.153507 3.402754 3.869914 39 H 3.869440 3.402460 2.152708 1.083296 2.148915 40 H 3.393263 3.870321 3.390119 2.143670 1.084291 41 H 8.214741 9.002543 8.633737 7.383912 6.411566 42 H 11.878256 12.867472 12.705060 11.523922 10.416933 43 H 11.010807 12.164774 12.276513 11.255006 10.003235 44 H 6.971722 8.125860 8.455737 7.715371 6.494149 45 H 5.315588 6.404339 6.711245 6.025379 4.858405 46 H 6.467679 7.457497 7.329970 6.171080 4.935932 47 H 6.849384 8.009313 8.150879 7.175212 5.854762 48 H 7.848827 8.952478 8.945613 7.833423 6.549340 26 27 28 29 30 26 C 0.000000 27 C 1.395913 0.000000 28 C 2.409290 1.385624 0.000000 29 C 2.824547 2.426650 1.384892 0.000000 30 C 2.443292 2.786321 2.383803 1.391075 0.000000 31 C 1.396132 2.381492 2.725131 2.394379 1.384192 32 H 5.582097 5.531176 6.297246 7.043140 7.087717 33 H 3.052536 3.557562 3.925898 3.889369 3.425775 34 H 3.201414 3.607730 4.992345 5.876795 5.640713 35 H 2.757380 4.041831 5.003460 5.057902 4.101601 36 H 7.312986 8.323385 9.614858 10.046973 9.235272 37 H 8.281321 9.093605 10.463690 11.105549 10.461146 38 H 9.993391 10.573505 11.957179 12.783301 12.319482 39 H 8.137854 8.176625 9.462338 10.593786 10.573400 40 H 5.905610 6.140528 7.483213 8.489731 8.329111 41 H 2.146438 1.081346 2.146151 3.401188 3.867587 42 H 3.907861 3.402037 2.145328 1.083528 2.163611 43 H 3.410041 3.869026 3.379936 2.163503 1.083191 44 H 2.750384 3.993845 4.930516 4.985727 4.057706 45 H 3.470688 4.477882 5.697818 6.125911 5.438012 46 H 3.321373 3.667131 4.764032 5.469866 5.243380 47 H 3.990824 4.724412 5.650560 5.972044 5.407974 48 H 2.635343 3.174844 3.932965 4.248457 3.853408 31 32 33 34 35 31 C 0.000000 32 H 6.407507 0.000000 33 H 2.974668 4.163574 0.000000 34 H 4.443706 5.067731 4.956970 0.000000 35 H 2.821689 7.133860 4.703663 3.508018 0.000000 36 H 7.872244 8.910050 8.596412 5.247746 5.229015 37 H 9.082989 8.371726 9.181774 5.602359 6.802542 38 H 10.975254 9.097018 10.805640 6.979436 8.930425 39 H 9.431269 7.477292 9.485779 4.995315 8.088963 40 H 7.135178 6.590885 7.588268 2.755984 5.640985 41 H 3.368482 5.212407 4.148763 3.161264 4.522037 42 H 3.387717 7.794737 4.647489 6.929457 6.067199 43 H 2.134615 7.866642 3.929904 6.563806 4.575367 44 H 2.822947 5.149704 2.691830 3.640763 2.550447 45 H 4.125669 4.594122 3.797618 2.558512 3.083867 46 H 4.249117 7.429934 6.174945 2.647225 3.062129 47 H 4.409835 8.613698 6.738099 3.899542 2.506585 48 H 3.044832 7.840542 5.606244 3.736685 2.467966 36 37 38 39 40 36 H 0.000000 37 H 2.396466 0.000000 38 H 4.759746 2.462442 0.000000 39 H 6.273908 4.954832 4.295461 0.000000 40 H 4.725430 4.296264 4.954188 2.474356 0.000000 41 H 8.215998 8.760940 10.036659 7.331145 5.453106 42 H 11.111780 12.189022 13.853779 11.570723 9.510487 43 H 9.751880 11.107376 13.069499 11.536464 9.249148 44 H 6.042192 6.964418 8.915054 8.247476 6.085243 45 H 4.904421 5.409353 7.207797 6.607948 4.580455 46 H 5.776999 6.903453 8.486126 6.394717 4.047495 47 H 5.363614 7.039496 8.947214 7.585444 5.179432 48 H 6.694409 8.128848 9.944301 8.096515 5.706488 41 42 43 44 45 41 H 0.000000 42 H 4.285455 0.000000 43 H 4.950356 2.521296 0.000000 44 H 4.475336 5.982749 4.536043 0.000000 45 H 4.544932 7.179971 6.093113 1.774036 0.000000 46 H 3.503126 6.432341 6.080941 4.747718 4.419191 47 H 4.892953 6.894443 5.991809 4.888436 4.865974 48 H 3.533385 5.155191 4.558202 4.393910 4.752178 46 47 48 46 H 0.000000 47 H 1.777385 0.000000 48 H 1.776768 1.772512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299334 0.0730725 0.0654998 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1881139007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3124.1457193131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.056518 -0.011740 0.000208 Rot= 0.999999 0.000079 0.000676 -0.001361 Ang= 0.17 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3533 712. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3615 3448. Error on total polarization charges = 0.00964 SCF Done: E(RwB97XD) = -1794.99494112 A.U. after 11 cycles NFock= 11 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 0.001645759 0.000309283 0.000646064 2 9 0.001188931 0.000613000 -0.000314987 3 9 0.001202798 -0.000587881 -0.001233177 4 8 0.001796698 -0.000001382 0.000460288 5 7 0.006695675 0.003220199 -0.001138309 6 7 -0.003237540 0.001039119 0.000798528 7 7 -0.000763938 0.002592235 -0.004051781 8 7 0.002088675 0.002225282 0.000038270 9 7 0.000961695 -0.000222952 0.001199233 10 6 0.000538275 -0.004663438 0.002147450 11 6 -0.006949130 -0.002176544 0.001613170 12 6 0.000336940 -0.000040101 -0.001233652 13 6 -0.001789372 0.000317829 -0.000041547 14 6 0.000796470 0.001658910 0.000160520 15 6 -0.001759556 -0.000966838 0.000313918 16 6 -0.000509884 -0.002258472 -0.001449385 17 6 -0.001654779 0.000399386 0.001057653 18 6 -0.001230177 -0.001880943 -0.000894474 19 6 -0.000356422 -0.000576127 -0.001337017 20 6 -0.000558375 -0.000366155 0.000496725 21 6 -0.001290098 0.000199335 0.000951957 22 6 -0.001625464 0.001446975 0.000601499 23 6 0.000374803 0.000154450 0.001152249 24 6 -0.000153086 0.000176119 -0.002045452 25 6 0.001473017 0.000280404 -0.000962370 26 6 0.000763571 -0.000029966 -0.000585189 27 6 -0.001277865 0.000783498 0.001248860 28 6 -0.002042786 0.000602493 0.002157980 29 6 0.000037408 0.000733777 -0.000693497 30 6 0.000370339 -0.000495713 -0.000076117 31 6 0.000342300 -0.000957511 0.001043336 32 1 0.001566429 0.000489588 0.000539503 33 1 0.002437281 -0.000127700 0.001288857 34 1 -0.001233046 0.001075301 -0.000317253 35 1 0.000881858 -0.000909454 0.000841191 36 1 0.000645804 0.000369637 0.000432488 37 1 0.000553311 -0.000369306 -0.000363310 38 1 -0.000463860 0.000009498 -0.000098890 39 1 0.000311132 -0.000074087 -0.000515373 40 1 -0.000161823 -0.000400919 0.000338960 41 1 0.000244305 0.000059713 0.000139199 42 1 -0.000268897 0.000137183 0.000192448 43 1 -0.000166276 -0.000161931 -0.000338121 44 1 -0.000016343 -0.000179967 0.000249883 45 1 0.000165751 -0.000343773 -0.001586684 46 1 -0.000021586 0.000066724 -0.000184298 47 1 0.000136680 -0.000490629 -0.000444218 48 1 -0.000025600 -0.000678150 -0.000205129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949130 RMS 0.001412118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004379557 RMS 0.000813563 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 DE= 4.93D-04 DEPred=-1.52D-08 R=-3.25D+04 Trust test=-3.25D+04 RLast= 2.17D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00003 0.00007 0.00284 0.00379 Eigenvalues --- 0.00489 0.00520 0.00711 0.00896 0.01270 Eigenvalues --- 0.01604 0.01628 0.01706 0.01775 0.01992 Eigenvalues --- 0.02047 0.02087 0.02141 0.02159 0.02169 Eigenvalues --- 0.02179 0.02203 0.02212 0.02225 0.02244 Eigenvalues --- 0.02261 0.02326 0.02338 0.02395 0.02576 Eigenvalues --- 0.02657 0.02826 0.02995 0.03801 0.04564 Eigenvalues --- 0.04640 0.04720 0.04833 0.05224 0.05437 Eigenvalues --- 0.05557 0.05693 0.05949 0.06689 0.06902 Eigenvalues --- 0.07298 0.07883 0.08549 0.08741 0.10365 Eigenvalues --- 0.11553 0.12580 0.13850 0.14202 0.14477 Eigenvalues --- 0.15405 0.15533 0.15661 0.15814 0.15916 Eigenvalues --- 0.15982 0.16015 0.16073 0.16324 0.16868 Eigenvalues --- 0.17794 0.18215 0.19409 0.19570 0.20859 Eigenvalues --- 0.21466 0.22016 0.22225 0.22637 0.22762 Eigenvalues --- 0.23095 0.23447 0.23973 0.24454 0.24544 Eigenvalues --- 0.24941 0.25208 0.25774 0.26347 0.27207 Eigenvalues --- 0.28192 0.28558 0.28735 0.29672 0.31211 Eigenvalues --- 0.32611 0.32752 0.33530 0.34145 0.34271 Eigenvalues --- 0.34587 0.34704 0.34859 0.35175 0.35352 Eigenvalues --- 0.35471 0.35525 0.35528 0.35594 0.35651 Eigenvalues --- 0.35797 0.35924 0.36293 0.36402 0.36937 Eigenvalues --- 0.37806 0.38515 0.38921 0.40587 0.42033 Eigenvalues --- 0.42163 0.43175 0.44364 0.45235 0.45680 Eigenvalues --- 0.46037 0.46253 0.47027 0.47134 0.47378 Eigenvalues --- 0.48283 0.48687 0.49477 0.50001 0.50957 Eigenvalues --- 0.51529 0.52707 0.53376 0.55766 0.60007 Eigenvalues --- 0.61383 0.64414 1.26191 Eigenvalue 1 is 5.89D-07 Eigenvector: D6 D7 D5 D19 D18 1 -0.42030 -0.41784 -0.40655 -0.27709 -0.26311 D17 D16 D15 D14 D31 1 -0.25374 -0.17189 -0.15791 -0.14854 -0.11486 Eigenvalue 2 is 2.60D-05 Eigenvector: D61 D60 D58 D55 D62 1 0.28001 0.25435 0.24170 0.22797 0.22724 D57 D106 D54 D101 D59 1 0.21604 0.20568 0.20231 -0.19049 0.18894 Eigenvalue 3 is 7.37D-05 Eigenvector: D66 D64 D65 D63 D68 1 -0.23443 -0.23342 -0.23338 -0.23236 -0.21384 D67 D73 D52 D74 D48 1 -0.21279 0.20975 -0.20596 0.19277 -0.18600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 RFO step: Lambda=-3.58320546D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00002 0.99998 Iteration 1 RMS(Cart)= 0.02999088 RMS(Int)= 0.00035654 Iteration 2 RMS(Cart)= 0.00063628 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27815 0.00001 -0.00205 -0.00002 -0.00207 3.27608 R2 3.25076 -0.00109 -0.00382 -0.00001 -0.00383 3.24693 R3 2.56268 -0.00098 -0.00222 -0.00001 -0.00223 2.56045 R4 2.53555 0.00177 0.00493 0.00009 0.00502 2.54058 R5 2.64992 -0.00013 0.00322 0.00008 0.00330 2.65323 R6 1.84148 -0.00057 -0.00101 0.00010 -0.00091 1.84057 R7 2.56118 -0.00172 -0.00576 0.00001 -0.00575 2.55543 R8 2.55073 -0.00398 -0.01001 -0.00001 -0.01002 2.54070 R9 2.73382 0.00037 0.00104 0.00004 0.00108 2.73490 R10 2.49471 -0.00043 -0.00029 -0.00002 -0.00031 2.49441 R11 2.55827 0.00438 0.01072 0.00000 0.01073 2.56899 R12 2.49360 0.00046 0.00293 0.00005 0.00297 2.49658 R13 2.46137 0.00012 0.00048 0.00006 0.00053 2.46190 R14 2.60472 0.00112 0.00238 -0.00002 0.00236 2.60708 R15 2.19041 0.00148 0.00122 0.00002 0.00124 2.19165 R16 2.03831 0.00167 0.00406 -0.00001 0.00405 2.04236 R17 2.04863 -0.00247 -0.00679 0.00003 -0.00676 2.04187 R18 2.93719 -0.00100 -0.00136 -0.00006 -0.00142 2.93577 R19 2.06163 -0.00015 -0.00098 -0.00003 -0.00101 2.06062 R20 2.06400 -0.00142 -0.00352 0.00001 -0.00351 2.06048 R21 2.95630 0.00092 -0.00092 0.00008 -0.00084 2.95546 R22 2.88966 -0.00120 -0.00552 0.00003 -0.00550 2.88416 R23 2.89717 0.00197 0.00451 -0.00003 0.00449 2.90166 R24 2.84858 -0.00053 -0.00184 0.00003 -0.00180 2.84678 R25 2.06741 -0.00141 -0.00346 -0.00004 -0.00351 2.06390 R26 2.06339 -0.00008 0.00017 0.00001 0.00018 2.06357 R27 2.06442 0.00009 -0.00009 -0.00001 -0.00011 2.06431 R28 2.06370 -0.00001 0.00041 -0.00002 0.00039 2.06409 R29 2.58035 -0.00006 0.00097 -0.00001 0.00096 2.58132 R30 2.04110 -0.00007 -0.00066 0.00000 -0.00066 2.04044 R31 2.78801 -0.00110 -0.00120 0.00002 -0.00117 2.78684 R32 2.71177 0.00065 0.00108 -0.00002 0.00106 2.71283 R33 2.64525 0.00013 0.00065 0.00000 0.00065 2.64590 R34 2.64332 0.00081 0.00180 0.00004 0.00184 2.64516 R35 2.62001 -0.00077 -0.00161 0.00005 -0.00156 2.61845 R36 2.05172 -0.00075 -0.00242 -0.00002 -0.00244 2.04928 R37 2.64047 0.00231 0.00437 -0.00001 0.00437 2.64484 R38 2.04836 -0.00003 -0.00013 -0.00001 -0.00014 2.04822 R39 2.63935 0.00223 0.00444 0.00003 0.00447 2.64382 R40 2.62109 -0.00089 -0.00165 0.00001 -0.00164 2.61945 R41 2.04713 0.00048 0.00130 -0.00001 0.00129 2.04842 R42 2.04901 -0.00036 -0.00136 -0.00001 -0.00138 2.04764 R43 2.63789 -0.00211 -0.00418 0.00002 -0.00416 2.63373 R44 2.63831 -0.00115 -0.00243 -0.00003 -0.00246 2.63585 R45 2.61845 -0.00001 -0.00050 -0.00001 -0.00051 2.61794 R46 2.04345 0.00019 0.00054 0.00001 0.00055 2.04400 R47 2.61707 0.00011 0.00021 0.00000 0.00021 2.61728 R48 2.62875 -0.00099 -0.00128 -0.00001 -0.00129 2.62746 R49 2.04757 -0.00017 -0.00069 0.00001 -0.00068 2.04689 R50 2.61574 0.00000 0.00014 0.00001 0.00015 2.61589 R51 2.04693 0.00015 0.00040 -0.00001 0.00040 2.04733 A1 1.56021 0.00110 0.00294 -0.00001 0.00292 1.56314 A2 1.87158 -0.00287 -0.00991 0.00005 -0.00987 1.86172 A3 1.90483 0.00304 0.00797 0.00001 0.00798 1.91281 A4 2.11320 -0.00108 -0.00126 0.00009 -0.00116 2.11204 A5 2.26447 -0.00196 -0.00796 -0.00008 -0.00804 2.25643 A6 1.78930 -0.00068 -0.00123 -0.00002 -0.00126 1.78804 A7 1.78806 -0.00079 -0.00243 -0.00005 -0.00249 1.78557 A8 1.96226 -0.00129 -0.00434 0.00000 -0.00434 1.95792 A9 2.01215 -0.00111 -0.00286 0.00005 -0.00281 2.00934 A10 2.11618 0.00100 0.00647 -0.00005 0.00642 2.12260 A11 2.15484 0.00012 -0.00361 0.00000 -0.00361 2.15122 A12 1.93018 -0.00042 -0.00120 0.00002 -0.00118 1.92900 A13 2.13192 0.00146 0.01241 -0.00005 0.01236 2.14428 A14 2.22088 -0.00102 -0.01103 0.00004 -0.01099 2.20989 A15 1.95480 0.00025 -0.00025 0.00001 -0.00025 1.95456 A16 1.89690 0.00011 0.00463 -0.00015 0.00449 1.90138 A17 1.86003 0.00017 -0.00057 0.00010 -0.00047 1.85957 A18 1.92477 0.00020 0.00615 0.00000 0.00616 1.93092 A19 1.92816 -0.00086 -0.01030 0.00006 -0.01025 1.91792 A20 1.89717 0.00014 0.00022 -0.00001 0.00021 1.89737 A21 1.92255 -0.00065 -0.00855 -0.00002 -0.00857 1.91397 A22 1.92965 -0.00017 -0.00024 0.00006 -0.00018 1.92947 A23 1.86629 0.00056 0.00294 0.00004 0.00299 1.86927 A24 1.91245 0.00054 0.00283 -0.00017 0.00266 1.91511 A25 1.90772 -0.00079 0.00021 0.00003 0.00023 1.90795 A26 1.92469 0.00049 0.00272 0.00007 0.00279 1.92748 A27 1.93259 0.00212 0.01121 0.00013 0.01134 1.94393 A28 1.92707 -0.00021 -0.00036 -0.00009 -0.00044 1.92663 A29 1.88582 -0.00063 -0.00092 0.00001 -0.00091 1.88491 A30 1.91901 -0.00129 -0.00408 -0.00001 -0.00409 1.91492 A31 1.90237 -0.00018 0.00011 -0.00006 0.00004 1.90241 A32 1.89614 0.00017 -0.00631 0.00002 -0.00629 1.88986 A33 1.92447 -0.00021 -0.00206 0.00016 -0.00190 1.92257 A34 1.92138 0.00084 0.00439 -0.00013 0.00426 1.92564 A35 1.92294 0.00087 0.00571 -0.00005 0.00565 1.92860 A36 1.90095 -0.00036 -0.00208 -0.00002 -0.00210 1.89885 A37 1.90047 -0.00045 -0.00410 0.00006 -0.00404 1.89643 A38 1.89309 -0.00072 -0.00206 -0.00002 -0.00208 1.89101 A39 1.98356 -0.00007 0.00111 0.00000 0.00112 1.98468 A40 2.14889 -0.00093 -0.00323 0.00015 -0.00308 2.14581 A41 2.14974 0.00103 0.00303 -0.00016 0.00286 2.15261 A42 1.92957 -0.00127 -0.00359 0.00004 -0.00356 1.92601 A43 2.10398 0.00124 0.00610 -0.00005 0.00605 2.11003 A44 2.24920 0.00003 -0.00229 0.00001 -0.00228 2.24692 A45 1.98847 0.00156 0.00446 -0.00002 0.00444 1.99292 A46 2.08385 -0.00027 -0.00213 0.00004 -0.00209 2.08177 A47 2.21033 -0.00127 -0.00186 -0.00002 -0.00188 2.20845 A48 2.11472 -0.00107 -0.00124 0.00004 -0.00120 2.11352 A49 2.09204 -0.00023 -0.00160 -0.00003 -0.00164 2.09040 A50 2.07641 0.00131 0.00286 0.00000 0.00286 2.07927 A51 2.10717 -0.00033 -0.00078 0.00001 -0.00077 2.10639 A52 2.09797 0.00009 0.00209 0.00002 0.00211 2.10008 A53 2.07790 0.00024 -0.00132 -0.00002 -0.00134 2.07656 A54 2.08878 -0.00034 -0.00066 -0.00003 -0.00069 2.08809 A55 2.10152 -0.00027 -0.00197 -0.00004 -0.00201 2.09951 A56 2.09275 0.00061 0.00272 0.00007 0.00279 2.09554 A57 2.09008 0.00041 0.00179 0.00003 0.00182 2.09191 A58 2.09531 -0.00052 -0.00207 -0.00008 -0.00215 2.09316 A59 2.09776 0.00011 0.00031 0.00005 0.00036 2.09812 A60 2.08868 -0.00035 -0.00045 -0.00004 -0.00049 2.08819 A61 2.09320 0.00055 0.00206 0.00004 0.00210 2.09530 A62 2.10130 -0.00020 -0.00161 0.00000 -0.00161 2.09969 A63 2.10749 -0.00040 -0.00125 0.00002 -0.00123 2.10625 A64 2.08442 0.00029 0.00063 0.00001 0.00064 2.08506 A65 2.09128 0.00011 0.00061 -0.00003 0.00058 2.09186 A66 2.09700 0.00032 0.00200 -0.00002 0.00198 2.09898 A67 2.14255 -0.00044 -0.00270 0.00007 -0.00263 2.13992 A68 2.04325 0.00011 0.00066 -0.00005 0.00061 2.04386 A69 2.09498 -0.00026 -0.00189 0.00003 -0.00187 2.09311 A70 2.08670 0.00015 0.00191 0.00002 0.00194 2.08864 A71 2.10149 0.00012 -0.00002 -0.00005 -0.00006 2.10142 A72 2.06974 0.00002 -0.00046 -0.00003 -0.00049 2.06925 A73 2.07889 -0.00061 -0.00294 0.00003 -0.00291 2.07598 A74 2.13453 0.00059 0.00342 0.00001 0.00343 2.13796 A75 2.06557 -0.00079 -0.00330 -0.00002 -0.00332 2.06224 A76 2.09821 0.00071 0.00381 0.00003 0.00384 2.10205 A77 2.11941 0.00008 -0.00051 -0.00001 -0.00052 2.11889 A78 2.08139 -0.00011 0.00013 0.00000 0.00013 2.08152 A79 2.11970 -0.00015 -0.00118 -0.00001 -0.00119 2.11851 A80 2.08210 0.00025 0.00104 0.00001 0.00106 2.08315 A81 2.08370 0.00001 0.00025 -0.00001 0.00024 2.08393 A82 2.05289 -0.00048 -0.00135 -0.00002 -0.00137 2.05152 A83 2.14659 0.00046 0.00106 0.00004 0.00109 2.14768 A84 3.14948 -0.00078 -0.00829 0.00017 -0.00812 3.14136 A85 3.15064 -0.00058 -0.00839 0.00000 -0.00840 3.14224 D1 0.01339 -0.00043 -0.01326 0.00012 -0.01314 0.00024 D2 3.10838 0.00016 0.01948 -0.00010 0.01939 3.12777 D3 0.00875 -0.00006 -0.00062 -0.00019 -0.00081 0.00794 D4 -3.10378 -0.00023 -0.00894 -0.00005 -0.00899 -3.11277 D5 1.25029 0.00028 0.00597 0.00157 0.00754 1.25783 D6 -0.86601 0.00015 0.00821 0.00176 0.00997 -0.85603 D7 -2.96165 -0.00069 0.00325 0.00162 0.00487 -2.95678 D8 0.02086 -0.00112 -0.01555 -0.00002 -0.01557 0.00529 D9 3.12646 -0.00113 -0.04033 0.00027 -0.04006 3.08640 D10 -0.02090 0.00105 0.01443 0.00005 0.01448 -0.00642 D11 3.14091 0.00017 0.00114 0.00003 0.00116 -3.14111 D12 -3.12240 0.00102 0.04166 -0.00028 0.04138 -3.08102 D13 0.03942 0.00014 0.02836 -0.00030 0.02805 0.06747 D14 -1.59756 0.00040 0.01030 0.00014 0.01044 -1.58712 D15 2.55470 -0.00009 -0.00053 0.00023 -0.00030 2.55440 D16 0.51293 -0.00041 -0.00284 0.00027 -0.00257 0.51037 D17 1.49980 0.00050 -0.01947 0.00050 -0.01897 1.48083 D18 -0.63113 0.00001 -0.03031 0.00059 -0.02971 -0.66084 D19 -2.67289 -0.00030 -0.03261 0.00063 -0.03198 -2.70487 D20 -0.01502 0.00093 0.01237 -0.00001 0.01236 -0.00266 D21 3.13256 0.00024 -0.00054 0.00011 -0.00043 3.13212 D22 0.00304 -0.00030 -0.00408 0.00004 -0.00404 -0.00101 D23 3.13850 0.00041 0.00911 -0.00008 0.00903 -3.13566 D24 0.01086 -0.00049 -0.00641 -0.00005 -0.00646 0.00440 D25 3.13095 0.00049 0.00785 -0.00003 0.00783 3.13877 D26 -0.03176 0.00083 0.02339 -0.00001 0.02338 -0.00838 D27 -3.12673 0.00030 -0.00931 0.00020 -0.00911 -3.13584 D28 0.03913 -0.00085 -0.02408 -0.00015 -0.02423 0.01490 D29 -3.13512 -0.00024 -0.00146 -0.00021 -0.00167 -3.13679 D30 0.96535 -0.00025 -0.01747 0.00007 -0.01740 0.94795 D31 3.09188 -0.00052 -0.02145 0.00003 -0.02143 3.07045 D32 -1.08034 -0.00008 -0.01620 0.00002 -0.01618 -1.09652 D33 3.08027 0.00020 -0.00741 -0.00011 -0.00752 3.07275 D34 -1.07639 -0.00008 -0.01138 -0.00016 -0.01154 -1.08793 D35 1.03458 0.00037 -0.00613 -0.00017 -0.00630 1.02828 D36 -1.10525 -0.00005 -0.00982 -0.00009 -0.00991 -1.11516 D37 1.02128 -0.00033 -0.01380 -0.00014 -0.01394 1.00734 D38 3.13225 0.00012 -0.00855 -0.00015 -0.00870 3.12355 D39 -1.03863 -0.00019 -0.00158 -0.00037 -0.00196 -1.04058 D40 1.09092 -0.00052 0.00063 -0.00036 0.00026 1.09118 D41 -3.12084 -0.00082 -0.00777 -0.00038 -0.00814 -3.12898 D42 3.12229 0.00038 0.00739 -0.00027 0.00712 3.12941 D43 -1.03135 0.00004 0.00960 -0.00026 0.00934 -1.02201 D44 1.04009 -0.00025 0.00121 -0.00028 0.00093 1.04102 D45 1.02163 0.00071 0.00360 -0.00024 0.00336 1.02499 D46 -3.13201 0.00038 0.00581 -0.00023 0.00558 -3.12643 D47 -1.06058 0.00008 -0.00258 -0.00025 -0.00283 -1.06341 D48 -0.03613 0.00047 0.00638 -0.00015 0.00622 -0.02991 D49 3.13614 0.00064 0.00816 -0.00011 0.00806 -3.13899 D50 2.04472 -0.00041 -0.00202 -0.00014 -0.00216 2.04256 D51 -1.06619 -0.00025 -0.00023 -0.00009 -0.00032 -1.06652 D52 -2.13495 0.00005 0.00332 -0.00029 0.00303 -2.13192 D53 1.03732 0.00022 0.00511 -0.00025 0.00486 1.04218 D54 1.01561 -0.00011 -0.00948 0.00051 -0.00898 1.00663 D55 3.11344 -0.00015 -0.01058 0.00050 -0.01008 3.10336 D56 -1.08263 0.00003 -0.00672 0.00037 -0.00635 -1.08898 D57 -1.11865 -0.00039 -0.01377 0.00054 -0.01323 -1.13188 D58 0.97918 -0.00043 -0.01487 0.00053 -0.01433 0.96485 D59 3.06630 -0.00025 -0.01101 0.00040 -0.01061 3.05569 D60 3.08782 0.00028 -0.00376 0.00056 -0.00321 3.08462 D61 -1.09753 0.00024 -0.00486 0.00055 -0.00431 -1.10184 D62 0.98959 0.00042 -0.00100 0.00042 -0.00058 0.98901 D63 2.43591 -0.00130 -0.06673 -0.00073 -0.06746 2.36845 D64 -0.75668 -0.00069 -0.03092 -0.00096 -0.03188 -0.78856 D65 -1.70975 0.00036 -0.05560 -0.00063 -0.05623 -1.76599 D66 1.38084 0.00098 -0.01979 -0.00087 -0.02065 1.36019 D67 0.37078 -0.00051 -0.06161 -0.00071 -0.06232 0.30846 D68 -2.82182 0.00010 -0.02580 -0.00094 -0.02674 -2.84855 D69 -0.02828 0.00050 0.01363 0.00023 0.01386 -0.01442 D70 -3.13441 -0.00019 -0.01094 0.00030 -0.01064 3.13814 D71 3.08117 0.00071 0.02295 0.00007 0.02303 3.10420 D72 -0.02496 0.00003 -0.00161 0.00014 -0.00147 -0.02643 D73 2.78778 -0.00022 0.04439 0.00048 0.04487 2.83266 D74 -0.36003 -0.00006 0.05264 0.00042 0.05305 -0.30698 D75 -0.39101 0.00054 0.07021 0.00041 0.07061 -0.32040 D76 2.74436 0.00069 0.07845 0.00034 0.07879 2.82314 D77 3.12122 0.00019 0.01088 -0.00009 0.01079 3.13202 D78 -0.03882 0.00017 0.01048 0.00001 0.01049 -0.02833 D79 -0.01420 0.00004 0.00271 -0.00003 0.00268 -0.01152 D80 3.10894 0.00002 0.00231 0.00007 0.00238 3.11132 D81 -3.12758 -0.00012 -0.00816 0.00002 -0.00814 -3.13572 D82 0.01621 -0.00031 -0.01658 0.00010 -0.01648 -0.00026 D83 0.00793 0.00003 -0.00010 -0.00004 -0.00014 0.00779 D84 -3.13147 -0.00016 -0.00852 0.00004 -0.00847 -3.13994 D85 0.01048 -0.00009 -0.00321 0.00008 -0.00313 0.00735 D86 3.13476 0.00011 0.00437 0.00005 0.00442 3.13918 D87 -3.11287 -0.00008 -0.00285 -0.00002 -0.00287 -3.11574 D88 0.01141 0.00013 0.00473 -0.00005 0.00468 0.01608 D89 3.13228 0.00019 0.00609 -0.00012 0.00596 3.13824 D90 -0.00037 0.00006 0.00106 -0.00006 0.00100 0.00062 D91 0.00791 0.00000 -0.00142 -0.00009 -0.00152 0.00640 D92 -3.12474 -0.00013 -0.00645 -0.00003 -0.00648 -3.13122 D93 -3.13843 -0.00013 -0.00354 0.00006 -0.00348 3.14128 D94 0.00640 -0.00009 -0.00379 0.00007 -0.00372 0.00267 D95 -0.00580 0.00001 0.00151 0.00000 0.00151 -0.00429 D96 3.13902 0.00004 0.00126 0.00001 0.00126 3.14029 D97 0.00195 -0.00005 -0.00198 0.00005 -0.00193 0.00002 D98 3.14134 0.00014 0.00647 -0.00003 0.00644 -3.13541 D99 3.14030 -0.00009 -0.00172 0.00005 -0.00168 3.13862 D100 -0.00350 0.00011 0.00673 -0.00004 0.00669 0.00319 D101 -3.10310 -0.00007 -0.00618 -0.00009 -0.00628 -3.10937 D102 0.03170 0.00000 -0.00500 0.00005 -0.00495 0.02675 D103 0.00952 -0.00024 -0.00793 -0.00014 -0.00807 0.00145 D104 -3.13887 -0.00017 -0.00675 0.00001 -0.00675 3.13757 D105 -0.03958 0.00047 0.01687 0.00007 0.01695 -0.02263 D106 3.09741 0.00015 0.01077 0.00020 0.01096 3.10837 D107 3.13180 0.00063 0.01858 0.00012 0.01870 -3.13268 D108 -0.01440 0.00031 0.01248 0.00025 0.01272 -0.00167 D109 3.13246 0.00026 0.00697 -0.00006 0.00691 3.13937 D110 -0.00171 0.00009 0.00148 -0.00006 0.00142 -0.00029 D111 -0.00227 0.00019 0.00577 -0.00020 0.00557 0.00330 D112 -3.13644 0.00002 0.00029 -0.00021 0.00008 -3.13636 D113 -3.13616 -0.00016 -0.00441 0.00016 -0.00425 -3.14041 D114 0.00290 -0.00014 -0.00260 0.00009 -0.00251 0.00039 D115 -0.00203 0.00002 0.00111 0.00016 0.00127 -0.00076 D116 3.13704 0.00004 0.00292 0.00009 0.00301 3.14005 D117 -0.00242 0.00005 0.00304 -0.00006 0.00298 0.00057 D118 3.13787 -0.00001 0.00331 -0.00009 0.00322 3.14109 D119 -3.14145 0.00002 0.00121 0.00002 0.00122 -3.14023 D120 -0.00116 -0.00003 0.00148 -0.00002 0.00146 0.00030 D121 -3.13514 -0.00054 -0.01616 -0.00003 -0.01619 3.13185 D122 0.01098 -0.00022 -0.01016 -0.00015 -0.01031 0.00067 D123 0.00772 -0.00048 -0.01642 0.00001 -0.01641 -0.00869 D124 -3.12934 -0.00016 -0.01042 -0.00012 -0.01054 -3.13988 Item Value Threshold Converged? Maximum Force 0.004380 0.000002 NO RMS Force 0.000814 0.000001 NO Maximum Displacement 0.205104 0.000006 NO RMS Displacement 0.030055 0.000004 NO Predicted change in Energy=-4.952267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992184 7.929454 6.676781 2 9 0 -2.010755 10.810789 2.834958 3 9 0 2.408625 9.474017 -0.003182 4 8 0 1.073051 8.394700 4.467372 5 7 0 1.118056 11.167451 5.085861 6 7 0 2.147214 10.904580 5.922748 7 7 0 2.707099 12.542602 4.467482 8 7 0 -0.510786 7.358864 6.485991 9 7 0 3.788340 4.280095 11.979240 10 6 0 3.071067 11.753719 5.513092 11 6 0 1.472255 12.139263 4.226932 12 6 0 -0.105369 10.396448 5.143383 13 6 0 -0.064923 9.169402 4.191426 14 6 0 -1.364950 8.318748 4.371123 15 6 0 -1.372348 7.102869 3.433407 16 6 0 -1.498429 7.859650 5.799690 17 6 0 -2.208367 7.238336 8.040675 18 6 0 -0.890233 7.008926 7.765397 19 6 0 2.997217 4.743483 11.268984 20 6 0 0.110268 6.430694 8.681632 21 6 0 -0.107621 6.400441 10.064393 22 6 0 0.833208 5.844882 10.916541 23 6 0 2.017436 5.316462 10.390021 24 6 0 2.251035 5.349324 9.011002 25 6 0 1.300800 5.903630 8.167667 26 6 0 0.060332 9.653117 2.749302 27 6 0 1.186000 9.327881 1.994635 28 6 0 1.310270 9.802512 0.699070 29 6 0 0.348535 10.602083 0.104098 30 6 0 -0.780074 10.932945 0.845691 31 6 0 -0.902554 10.457578 2.139998 32 1 0 4.039687 11.810272 5.989159 33 1 0 0.808184 12.517037 3.462866 34 1 0 0.909664 7.951841 5.319331 35 1 0 -2.220224 8.955443 4.134564 36 1 0 -2.756529 7.025336 8.946226 37 1 0 -1.010383 6.828586 10.485943 38 1 0 0.658968 5.826863 11.986165 39 1 0 3.169667 4.940407 8.606146 40 1 0 1.475662 5.925658 7.098534 41 1 0 1.960513 8.709369 2.427657 42 1 0 0.480538 10.955994 -0.911073 43 1 0 -1.564421 11.555404 0.432047 44 1 0 -0.945370 11.046557 4.896812 45 1 0 -0.213256 10.061798 6.175494 46 1 0 -0.492245 6.482424 3.614834 47 1 0 -2.268173 6.500378 3.600186 48 1 0 -1.363859 7.424696 2.389659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901519 0.000000 3 F 8.727905 5.419679 0.000000 4 O 4.650169 4.244069 4.789002 0.000000 5 N 5.468978 3.870818 5.516489 2.841251 0.000000 6 N 5.986097 5.179957 6.101762 3.093775 1.352275 7 N 7.657934 5.284171 5.430667 4.458162 2.190545 8 N 2.553295 5.243638 7.423355 2.767005 4.372508 9 N 9.349300 12.645053 13.132360 8.985038 10.103701 10 C 7.262381 5.821206 6.005427 4.045813 2.083384 11 C 6.607228 3.979170 5.086669 3.773451 1.344483 12 C 4.095249 3.021754 5.801567 2.419227 1.447247 13 C 4.035259 2.884514 4.879136 1.404028 2.488303 14 C 2.848771 2.997855 5.891440 2.441082 3.845943 15 C 3.718412 3.809774 5.632783 2.952607 5.045151 16 C 1.733628 4.214420 7.179455 2.945141 4.277510 17 C 1.718204 6.316721 9.540363 4.987321 5.935820 18 C 2.539815 6.326054 8.792609 4.080664 5.339145 19 C 8.192171 11.533637 12.238714 7.955860 9.112059 20 C 3.986341 7.607073 9.485265 4.748079 6.031756 21 C 4.704732 8.679736 10.822866 6.057862 7.000889 22 C 6.079032 9.902542 11.614341 6.939083 7.899855 23 C 6.761078 10.173148 11.200757 6.741304 7.948401 24 C 6.292616 9.280839 9.914305 5.595224 7.109218 25 C 4.975582 7.967710 8.985417 4.466484 6.102356 26 C 5.264405 2.374225 3.622530 2.358173 2.978506 27 C 6.429254 3.622761 2.346794 2.645377 3.597820 28 C 7.599506 4.075273 1.344415 4.029679 4.598254 29 C 7.842417 3.614887 2.351173 4.943240 5.072451 30 C 6.922138 2.342367 3.607888 4.795137 4.651551 31 C 5.598246 1.354931 4.065036 3.684447 3.642100 32 H 8.061066 6.896071 6.635255 4.773143 3.124915 33 H 6.768897 3.354396 4.882097 4.251218 2.133428 34 H 4.131294 4.782734 5.735246 0.973988 3.230803 35 H 2.848059 2.274898 6.230257 3.357209 4.116072 36 H 2.454250 7.227270 10.619169 6.049873 6.860900 37 H 4.432737 8.683101 11.345028 6.558704 7.246854 38 H 6.778006 10.756929 12.653358 7.955972 8.737668 39 H 7.115143 9.726498 9.759781 5.784236 7.441612 40 H 4.914745 7.361908 7.993475 3.630602 5.626289 41 H 6.572102 4.511411 2.587368 2.246563 3.717250 42 H 8.876669 4.501152 2.595773 5.986566 6.034430 43 H 7.360891 2.554926 4.506294 5.764561 5.385552 44 H 4.132078 2.332783 6.142647 3.360177 2.075591 45 H 3.538448 3.866674 6.737640 2.711362 2.045034 46 H 4.209407 4.652830 5.518579 2.614148 5.167830 47 H 3.468701 4.385372 6.610539 3.937543 5.954439 48 H 4.613635 3.475973 4.914981 3.346091 5.238093 6 7 8 9 10 6 N 0.000000 7 N 2.261501 0.000000 8 N 4.467024 6.426531 0.000000 9 N 9.124592 11.218939 7.624768 0.000000 10 C 1.319984 1.359452 5.752473 9.908612 0.000000 11 C 2.203589 1.321131 5.646947 11.279585 2.087834 12 C 2.437158 3.601777 3.345725 9.964923 3.473991 13 C 3.301798 4.374790 2.956665 9.970105 4.273163 14 C 4.629186 5.867862 2.474599 10.037458 5.725501 15 C 5.747795 6.877638 3.182152 10.374585 6.760136 16 C 4.751574 6.433606 1.302780 8.885380 6.010508 17 C 6.074376 8.066272 2.305071 7.760410 7.392549 18 C 5.272339 7.378252 1.379608 6.862363 6.578589 19 C 8.201455 10.352335 6.482539 1.159771 9.070786 20 C 5.637042 7.864986 2.463340 5.387719 6.865899 21 C 6.521102 8.773494 3.726403 4.831254 7.712067 22 C 7.229462 9.484792 4.871163 3.508660 8.313821 23 C 7.155448 9.368522 5.079839 2.595337 8.144498 24 C 6.356804 8.520259 4.247539 3.509557 7.343303 25 C 5.546673 7.729489 2.868376 4.832371 6.663644 26 C 3.999000 4.278626 4.421834 11.311903 4.595170 27 C 4.340505 4.331645 5.189257 11.486716 4.670943 28 C 5.403873 4.864171 6.540345 12.801568 5.484745 29 C 6.097822 5.326120 7.210094 13.885920 6.164061 30 C 5.860574 5.279085 6.682780 13.750881 6.106520 31 C 4.879559 4.774316 5.351931 12.529024 5.370978 32 H 2.099081 2.151185 6.385035 9.625373 1.080769 33 H 3.231723 2.148437 6.122558 12.217084 3.147494 34 H 3.257961 5.003149 1.931423 8.131598 4.377611 35 H 5.106001 6.103855 3.316693 10.931635 6.142348 36 H 6.945261 8.963849 3.347739 7.718214 8.252568 37 H 6.885266 9.093487 4.065760 5.634935 8.102124 38 H 8.047553 10.287205 5.828144 3.490775 9.102006 39 H 6.619471 8.668095 4.887711 3.492353 7.483176 40 H 5.159759 7.226535 2.524928 5.646029 6.247018 41 H 4.131522 4.405900 4.939762 10.686072 4.474517 42 H 7.034313 6.033552 8.284842 14.888563 6.972596 43 H 6.659400 5.958622 7.441192 14.660144 6.880705 44 H 3.261407 3.970264 4.038989 10.879053 4.124517 45 H 2.519123 4.195255 2.736930 9.117254 3.753419 46 H 5.643463 6.905691 3.002005 9.650748 6.639813 47 H 6.654843 7.874897 3.486155 10.574476 7.730736 48 H 6.076178 6.861705 4.184734 11.331095 6.940089 11 12 13 14 15 11 C 0.000000 12 C 2.523130 0.000000 13 C 3.344286 1.553544 0.000000 14 C 4.760972 2.549464 1.563961 0.000000 15 C 5.838383 3.921341 2.560179 1.535490 0.000000 16 C 5.441840 2.967608 2.521290 1.506449 2.487551 17 C 7.218774 4.773947 4.810414 3.917174 4.684464 18 C 6.665016 4.355029 4.257002 3.669072 4.359748 19 C 10.325385 8.894101 8.891416 8.910191 9.276641 20 C 7.367979 5.319108 5.262429 4.931683 5.494891 21 C 8.337028 6.339118 6.493128 6.137923 6.786967 22 C 9.207523 7.411277 7.555544 7.334467 7.902171 23 C 9.210402 7.605246 7.589726 7.528705 7.942063 24 C 8.342487 6.781193 6.571527 6.589484 6.878473 25 C 7.378476 5.595447 5.323623 5.229987 5.567505 26 C 3.218360 2.512294 1.526234 2.538163 3.004054 27 C 3.601244 3.567083 2.532946 3.629517 3.683191 28 C 4.234673 4.701990 3.806381 4.779366 4.686269 29 C 4.541302 5.063862 4.350836 5.133922 5.127401 30 C 4.238040 4.383287 3.849087 4.427728 4.660102 31 C 3.580932 3.107983 2.563080 3.125112 3.625974 32 H 3.131355 4.460463 5.201332 6.634673 7.614568 33 H 1.080509 2.855804 3.535502 4.813842 5.836849 34 H 4.363983 2.652801 1.924693 2.491503 3.079780 35 H 4.876437 2.750785 2.166641 1.092169 2.154657 36 H 8.142886 5.731898 5.869402 4.953884 5.684465 37 H 8.575663 6.487806 6.781906 6.303754 7.067143 38 H 10.035613 8.263715 8.512023 8.264055 8.882798 39 H 8.595479 7.244651 6.916409 7.064797 7.215495 40 H 6.845071 5.129350 4.620233 4.608115 4.788543 41 H 3.903839 3.806478 2.724867 3.871479 3.834102 42 H 5.364953 6.108421 5.433685 6.185668 6.095430 43 H 4.895247 5.066429 4.698344 5.102162 5.373093 44 H 2.736358 1.090431 2.190084 2.809509 4.228067 45 H 3.309638 1.090360 2.180573 2.760503 4.197356 46 H 6.019448 4.219682 2.781171 2.169257 1.091993 47 H 6.795634 4.715775 3.511063 2.171780 1.092388 48 H 5.800539 4.242416 2.824464 2.173828 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431472 0.000000 18 C 2.226576 1.365973 0.000000 19 C 7.735277 6.613952 5.702597 0.000000 20 C 3.596583 2.537553 1.474734 4.227948 0.000000 21 C 4.717132 3.034903 2.503621 3.719753 1.400150 22 C 5.973105 4.411745 3.775573 2.453616 2.420875 23 C 6.316665 5.202926 4.267039 1.435566 2.792382 24 C 5.538298 4.939247 3.764755 2.454040 2.420895 25 C 4.155600 3.756569 2.486790 3.720475 1.399758 26 C 3.866669 6.243140 5.749481 10.262299 6.751225 27 C 4.882653 7.241721 6.556676 10.502893 7.366602 28 C 6.138390 8.535513 7.910709 11.839031 8.748169 29 C 6.585741 8.991207 8.552241 12.883842 9.541034 30 C 5.873949 8.213279 7.955652 12.697338 9.081021 31 C 4.527432 6.847383 6.598369 11.454146 7.748198 32 H 6.805442 8.009338 7.107183 8.882725 7.185374 33 H 5.698462 7.610558 7.192752 11.231896 8.047743 34 H 2.457266 4.199633 3.179930 7.074589 3.775975 35 H 2.119999 4.266884 4.329059 9.790926 5.699243 36 H 3.489926 1.079756 2.208548 6.611176 2.939750 37 H 4.823095 2.753614 2.729162 4.584939 2.160952 38 H 6.859961 5.077475 4.648890 2.674971 3.403766 39 H 6.179749 5.875668 4.633402 2.675672 3.403906 40 H 3.777901 4.022787 2.686193 4.594052 2.150711 41 H 4.904784 7.144891 6.285676 9.745361 6.908543 42 H 7.651012 10.059074 9.630134 13.902616 10.612983 43 H 6.517250 8.771714 8.654653 13.588599 9.855094 44 H 3.358190 5.097214 4.953210 9.791696 6.061800 45 H 2.577277 3.928270 3.508007 8.033384 4.423834 46 H 2.771778 4.806719 4.202710 8.589893 5.102758 47 H 2.697766 4.501789 4.416596 9.466861 5.610964 48 H 3.440291 5.716809 5.412554 10.249404 6.538349 21 22 23 24 25 21 C 0.000000 22 C 1.385626 0.000000 23 C 2.407678 1.399589 0.000000 24 C 2.788860 2.426292 1.399050 0.000000 25 C 2.414133 2.788978 2.407735 1.386151 0.000000 26 C 8.007413 9.044544 9.000968 7.907636 6.704931 27 C 8.681265 9.584162 9.341589 8.135885 7.060100 28 C 10.064481 10.967549 10.702302 9.476504 8.425042 29 C 10.819859 11.822639 11.684315 10.513987 9.381014 30 C 10.294671 11.397942 11.422135 10.345856 9.123343 31 C 8.938026 10.065661 10.149891 9.124148 7.869308 32 H 7.941912 8.375350 8.101028 7.353547 6.865554 33 H 9.046082 10.003777 10.064594 9.178221 8.131112 34 H 5.094833 5.981127 5.821020 4.711773 3.530039 35 H 6.793673 8.061901 8.386339 7.534978 6.162556 36 H 2.942364 4.261669 5.272148 5.280995 4.280922 37 H 1.084432 2.133522 3.385766 3.873051 3.401692 38 H 2.147058 1.083873 2.157226 3.407979 3.872824 39 H 3.872828 3.408085 2.156678 1.083977 2.147726 40 H 3.395368 3.872525 3.390947 2.142638 1.083563 41 H 8.241848 9.029798 8.655304 7.396941 6.423014 42 H 11.897892 12.889541 12.723250 11.533298 10.422223 43 H 11.021706 12.177163 12.284761 11.254848 9.999593 44 H 6.999436 8.152171 8.472754 7.720235 6.495650 45 H 5.342306 6.430785 6.727291 6.026628 4.852987 46 H 6.461538 7.448369 7.318547 6.158582 4.927302 47 H 6.816446 7.973536 8.116031 7.143185 5.827139 48 H 7.844028 8.945984 8.937762 7.824117 6.542127 26 27 28 29 30 26 C 0.000000 27 C 1.393710 0.000000 28 C 2.405850 1.385354 0.000000 29 C 2.825013 2.428799 1.385005 0.000000 30 C 2.442944 2.785991 2.380948 1.390391 0.000000 31 C 1.394832 2.378949 2.720657 2.393949 1.384271 32 H 5.566440 5.501092 6.282186 7.051117 7.103172 33 H 3.044749 3.531170 3.906316 3.893539 3.446958 34 H 3.196991 3.608802 4.993224 5.876844 5.635215 35 H 2.758013 4.039847 4.998453 5.055156 4.098930 36 H 7.296698 8.316842 9.605579 10.030841 9.208390 37 H 8.305421 9.119917 10.488687 11.129628 10.480136 38 H 10.015899 10.600263 11.984511 12.809473 12.339087 39 H 8.135123 8.179055 9.466746 10.597083 10.570507 40 H 5.900248 6.140750 7.484016 8.488904 8.322218 41 H 2.145881 1.081636 2.146111 3.402905 3.867522 42 H 3.907992 3.404638 2.147448 1.083166 2.162381 43 H 3.410013 3.868895 3.377540 2.162353 1.083401 44 H 2.750439 3.989889 4.925099 4.984160 4.056084 45 H 3.461310 4.469467 5.690306 6.121222 5.430191 46 H 3.332834 3.679426 4.772183 5.477570 5.249584 47 H 4.010698 4.743825 5.667964 5.991142 5.426724 48 H 2.668992 3.206234 3.957659 4.272221 3.877170 31 32 33 34 35 31 C 0.000000 32 H 6.408710 0.000000 33 H 2.986298 4.162245 0.000000 34 H 4.435201 5.013303 4.929277 0.000000 35 H 2.823288 7.125731 4.723069 3.493864 0.000000 36 H 7.844887 8.822041 8.540093 5.239632 5.212008 37 H 9.101428 8.398897 9.218962 5.625136 6.806412 38 H 10.992219 9.121103 10.836389 7.001789 8.928908 39 H 9.425138 7.402743 9.457021 4.997950 8.072576 40 H 7.126099 6.514109 7.557108 2.755237 5.623547 41 H 3.366917 5.159734 4.110700 3.168582 4.522460 42 H 3.386797 7.810923 4.655700 6.930152 6.062571 43 H 2.135507 7.896358 3.967349 6.556852 4.571489 44 H 2.819354 5.160162 2.700641 3.632759 2.564962 45 H 4.113028 4.602109 3.798669 2.538874 3.068767 46 H 4.259735 7.386595 6.175011 2.651385 3.061349 47 H 4.433565 8.584361 6.758921 3.893693 2.513008 48 H 3.077906 7.835048 5.639280 3.745632 2.474114 36 37 38 39 40 36 H 0.000000 37 H 2.336335 0.000000 38 H 4.726858 2.457814 0.000000 39 H 6.291453 4.956983 4.302783 0.000000 40 H 4.747072 4.297701 4.956378 2.472502 0.000000 41 H 8.220595 8.792015 10.068164 7.337632 5.459049 42 H 11.094819 12.212710 13.880870 11.575670 9.510433 43 H 9.717710 11.123425 13.086531 11.531941 9.240032 44 H 5.987342 7.002420 8.948633 8.244862 6.077218 45 H 4.833766 5.446929 7.242882 6.601582 4.562028 46 H 5.817686 6.899306 8.475508 6.379703 4.039655 47 H 5.393905 7.007381 8.907660 7.554021 5.156068 48 H 6.714729 8.125890 9.936690 8.085126 5.699429 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950509 2.518952 0.000000 44 H 4.472508 5.981048 4.536109 0.000000 45 H 4.538791 7.176375 6.086353 1.772221 0.000000 46 H 3.519189 6.437621 6.083981 4.762363 4.409845 47 H 4.912866 6.910816 6.007135 4.909053 4.851660 48 H 3.564166 5.173654 4.575502 4.424797 4.755075 46 47 48 46 H 0.000000 47 H 1.776079 0.000000 48 H 1.774441 1.771306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320191 0.0729696 0.0655377 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4635073031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4210541920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.057491 0.012383 -0.000559 Rot= 0.999999 -0.000094 -0.000686 0.001389 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3657 3562. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 11 cycles NFock= 11 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 0.000012325 0.000016520 -0.000001009 2 9 -0.000006812 0.000003508 0.000006964 3 9 -0.000035831 0.000007882 0.000013588 4 8 -0.000043566 -0.000014534 -0.000002892 5 7 -0.000007548 -0.000001273 0.000013941 6 7 -0.000014322 0.000000787 -0.000005406 7 7 -0.000028758 -0.000016798 0.000004224 8 7 -0.000030666 0.000003288 -0.000008896 9 7 -0.000016909 0.000006555 -0.000009357 10 6 0.000024749 -0.000002930 -0.000003923 11 6 0.000010089 0.000007022 -0.000010207 12 6 0.000026854 0.000020948 -0.000002509 13 6 0.000002512 -0.000026293 0.000015386 14 6 0.000025185 -0.000000157 0.000013368 15 6 -0.000005518 0.000002886 0.000004965 16 6 0.000019252 -0.000027271 -0.000006392 17 6 -0.000011927 -0.000012550 0.000001451 18 6 0.000004457 0.000008567 0.000014357 19 6 0.000021906 -0.000019353 0.000011329 20 6 0.000014134 -0.000000868 -0.000006807 21 6 0.000014997 -0.000017229 0.000002656 22 6 -0.000014030 0.000015147 -0.000030793 23 6 0.000008299 -0.000002792 -0.000002715 24 6 -0.000026715 0.000008928 0.000005863 25 6 -0.000003420 0.000005819 0.000009768 26 6 0.000022108 -0.000003681 0.000003340 27 6 -0.000000549 -0.000012753 -0.000000060 28 6 0.000026424 -0.000007468 -0.000015515 29 6 0.000007308 0.000005874 -0.000000728 30 6 0.000006350 -0.000000388 0.000003253 31 6 -0.000016430 0.000002416 -0.000003967 32 1 0.000006828 0.000003011 0.000002366 33 1 0.000011199 -0.000000868 0.000006315 34 1 0.000015058 0.000031844 -0.000019676 35 1 -0.000006401 0.000014929 -0.000003022 36 1 0.000000031 -0.000002091 0.000001705 37 1 -0.000003835 0.000004208 0.000002082 38 1 0.000005846 -0.000003304 0.000003622 39 1 0.000002538 -0.000003687 0.000000674 40 1 -0.000003538 -0.000002259 -0.000005826 41 1 -0.000003062 0.000003727 0.000003395 42 1 0.000000667 -0.000000375 0.000003500 43 1 -0.000003459 0.000002557 0.000001920 44 1 -0.000013908 0.000001712 0.000000498 45 1 0.000010303 -0.000000886 -0.000001761 46 1 -0.000000020 0.000010762 0.000000351 47 1 -0.000003877 -0.000008020 -0.000001625 48 1 0.000001683 -0.000001070 -0.000007793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043566 RMS 0.000012388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037554 RMS 0.000008002 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 DE= -4.93D-04 DEPred=-4.95D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.4090D-02 6.5477D-01 Trust test= 9.96D-01 RLast= 2.18D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00003 0.00006 0.00031 0.00283 0.00362 Eigenvalues --- 0.00504 0.00742 0.00799 0.00863 0.01020 Eigenvalues --- 0.01249 0.01585 0.01713 0.01816 0.01950 Eigenvalues --- 0.02035 0.02072 0.02135 0.02153 0.02173 Eigenvalues --- 0.02181 0.02198 0.02199 0.02213 0.02227 Eigenvalues --- 0.02250 0.02261 0.02315 0.02357 0.02413 Eigenvalues --- 0.02567 0.02662 0.03080 0.03717 0.04456 Eigenvalues --- 0.04524 0.04637 0.04819 0.05004 0.05347 Eigenvalues --- 0.05396 0.05595 0.05751 0.06420 0.07016 Eigenvalues --- 0.07568 0.07739 0.08557 0.08733 0.10193 Eigenvalues --- 0.11357 0.12277 0.13762 0.14434 0.14713 Eigenvalues --- 0.15459 0.15558 0.15671 0.15885 0.15919 Eigenvalues --- 0.15976 0.16008 0.16072 0.16368 0.17243 Eigenvalues --- 0.17537 0.18081 0.18800 0.19958 0.21347 Eigenvalues --- 0.21620 0.21805 0.22089 0.22468 0.22771 Eigenvalues --- 0.23309 0.23595 0.23984 0.24348 0.24797 Eigenvalues --- 0.24916 0.25501 0.25665 0.26252 0.27178 Eigenvalues --- 0.27816 0.28576 0.29396 0.30686 0.31014 Eigenvalues --- 0.32691 0.32987 0.33596 0.34138 0.34315 Eigenvalues --- 0.34551 0.34647 0.34836 0.35298 0.35319 Eigenvalues --- 0.35387 0.35503 0.35524 0.35590 0.35636 Eigenvalues --- 0.35800 0.35887 0.36192 0.36432 0.36725 Eigenvalues --- 0.37694 0.38108 0.39286 0.40095 0.41615 Eigenvalues --- 0.42006 0.43308 0.44279 0.45302 0.45440 Eigenvalues --- 0.45744 0.46162 0.46805 0.47241 0.47896 Eigenvalues --- 0.48238 0.48774 0.49424 0.49601 0.51046 Eigenvalues --- 0.52349 0.52583 0.53395 0.54950 0.60040 Eigenvalues --- 0.61119 0.64747 1.27003 Eigenvalue 1 is 2.53D-05 Eigenvector: D74 D61 D73 D106 D60 1 -0.23012 0.22511 -0.22330 0.20557 0.20259 D101 D55 D62 D27 D58 1 -0.19725 0.18460 0.18392 0.18336 0.18028 Eigenvalue 2 is 6.45D-05 Eigenvector: D18 D19 D17 D15 D31 1 0.31369 0.30462 0.29802 0.20592 0.20135 D16 D30 D52 D14 D48 1 0.19685 0.19421 0.19032 0.19026 0.18749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 RFO step: Lambda=-3.48518140D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01163 0.00002 0.98835 Iteration 1 RMS(Cart)= 0.00125871 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27608 0.00000 0.00002 -0.00006 -0.00004 3.27605 R2 3.24693 0.00000 0.00001 -0.00001 0.00000 3.24693 R3 2.56045 0.00001 0.00001 -0.00002 0.00000 2.56044 R4 2.54058 -0.00004 -0.00009 0.00003 -0.00006 2.54051 R5 2.65323 -0.00004 -0.00008 0.00002 -0.00006 2.65317 R6 1.84057 -0.00003 -0.00010 0.00001 -0.00009 1.84048 R7 2.55543 0.00000 -0.00001 -0.00001 -0.00002 2.55541 R8 2.54070 0.00000 0.00001 -0.00004 -0.00002 2.54068 R9 2.73490 -0.00001 -0.00004 0.00003 -0.00001 2.73489 R10 2.49441 0.00001 0.00002 0.00001 0.00003 2.49444 R11 2.56899 0.00000 0.00000 0.00001 0.00000 2.56900 R12 2.49658 -0.00002 -0.00005 0.00002 -0.00003 2.49655 R13 2.46190 -0.00003 -0.00006 0.00001 -0.00004 2.46185 R14 2.60708 0.00000 0.00002 0.00001 0.00003 2.60711 R15 2.19165 -0.00002 -0.00002 0.00000 -0.00001 2.19163 R16 2.04236 0.00001 0.00001 0.00001 0.00002 2.04238 R17 2.04187 -0.00001 -0.00003 -0.00002 -0.00005 2.04182 R18 2.93577 0.00001 0.00006 0.00004 0.00010 2.93587 R19 2.06062 0.00001 0.00003 -0.00001 0.00002 2.06064 R20 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R21 2.95546 -0.00001 -0.00008 -0.00001 -0.00009 2.95536 R22 2.88416 -0.00001 -0.00002 -0.00001 -0.00004 2.88413 R23 2.90166 0.00000 0.00003 0.00000 0.00002 2.90168 R24 2.84678 -0.00001 -0.00003 -0.00002 -0.00005 2.84672 R25 2.06390 0.00001 0.00004 0.00000 0.00005 2.06395 R26 2.06357 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06431 0.00001 0.00001 0.00000 0.00001 2.06433 R28 2.06409 0.00001 0.00002 0.00000 0.00002 2.06412 R29 2.58132 0.00000 0.00001 0.00000 0.00001 2.58133 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78684 -0.00001 -0.00002 -0.00001 -0.00003 2.78681 R32 2.71283 0.00001 0.00002 0.00000 0.00001 2.71284 R33 2.64590 -0.00001 0.00000 0.00001 0.00000 2.64590 R34 2.64516 -0.00002 -0.00004 -0.00001 -0.00005 2.64510 R35 2.61845 -0.00002 -0.00005 -0.00001 -0.00006 2.61839 R36 2.04928 0.00001 0.00002 0.00000 0.00002 2.04930 R37 2.64484 0.00000 0.00001 0.00001 0.00002 2.64486 R38 2.04822 0.00000 0.00001 0.00000 0.00001 2.04823 R39 2.64382 -0.00001 -0.00003 -0.00001 -0.00004 2.64378 R40 2.61945 -0.00001 -0.00001 0.00001 0.00000 2.61945 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63373 0.00000 -0.00001 0.00000 -0.00001 2.63372 R44 2.63585 0.00001 0.00003 0.00003 0.00006 2.63591 R45 2.61794 0.00000 0.00001 -0.00001 0.00000 2.61794 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 -0.00002 2.61726 R48 2.62746 0.00000 0.00001 0.00001 0.00001 2.62747 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61589 0.00000 -0.00001 0.00000 0.00000 2.61589 R51 2.04733 0.00000 0.00001 0.00000 0.00001 2.04734 A1 1.56314 0.00001 0.00001 0.00001 0.00002 1.56316 A2 1.86172 0.00000 -0.00005 -0.00003 -0.00008 1.86164 A3 1.91281 0.00000 -0.00001 0.00003 0.00002 1.91283 A4 2.11204 0.00000 -0.00009 0.00003 -0.00006 2.11197 A5 2.25643 0.00000 0.00008 -0.00006 0.00002 2.25646 A6 1.78804 0.00000 0.00003 -0.00002 0.00001 1.78805 A7 1.78557 0.00002 0.00005 0.00000 0.00005 1.78562 A8 1.95792 0.00001 0.00000 0.00000 0.00001 1.95793 A9 2.00934 -0.00002 -0.00005 0.00000 -0.00005 2.00928 A10 2.12260 0.00001 0.00005 0.00000 0.00005 2.12265 A11 2.15122 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92900 0.00000 -0.00002 -0.00001 -0.00003 1.92897 A13 2.14428 0.00001 0.00005 0.00002 0.00007 2.14435 A14 2.20989 0.00000 -0.00004 -0.00001 -0.00004 2.20984 A15 1.95456 0.00000 -0.00001 0.00006 0.00005 1.95461 A16 1.90138 0.00001 0.00015 -0.00005 0.00009 1.90148 A17 1.85957 -0.00001 -0.00010 0.00001 -0.00008 1.85948 A18 1.93092 -0.00001 0.00000 0.00002 0.00002 1.93094 A19 1.91792 0.00000 -0.00006 -0.00003 -0.00008 1.91783 A20 1.89737 0.00000 0.00001 -0.00001 0.00000 1.89738 A21 1.91397 0.00000 0.00002 -0.00002 0.00000 1.91398 A22 1.92947 0.00000 -0.00006 0.00001 -0.00006 1.92941 A23 1.86927 0.00000 -0.00004 0.00000 -0.00004 1.86924 A24 1.91511 0.00002 0.00017 0.00003 0.00020 1.91532 A25 1.90795 0.00000 -0.00003 0.00002 -0.00001 1.90794 A26 1.92748 -0.00001 -0.00007 -0.00005 -0.00011 1.92737 A27 1.94393 -0.00002 -0.00013 -0.00003 -0.00015 1.94377 A28 1.92663 0.00003 0.00009 0.00000 0.00008 1.92671 A29 1.88491 0.00000 -0.00001 -0.00003 -0.00004 1.88488 A30 1.91492 0.00000 0.00001 0.00003 0.00004 1.91496 A31 1.90241 0.00001 0.00006 0.00001 0.00007 1.90249 A32 1.88986 -0.00001 -0.00002 0.00001 -0.00001 1.88985 A33 1.92257 -0.00001 -0.00016 0.00000 -0.00016 1.92241 A34 1.92564 0.00001 0.00012 0.00000 0.00013 1.92577 A35 1.92860 0.00001 0.00005 0.00000 0.00005 1.92865 A36 1.89885 0.00000 0.00002 -0.00001 0.00002 1.89887 A37 1.89643 0.00000 -0.00005 0.00000 -0.00005 1.89637 A38 1.89101 0.00000 0.00001 0.00000 0.00002 1.89103 A39 1.98468 0.00000 -0.00001 0.00001 0.00000 1.98468 A40 2.14581 -0.00002 -0.00015 0.00003 -0.00012 2.14569 A41 2.15261 0.00002 0.00016 -0.00004 0.00012 2.15273 A42 1.92601 -0.00001 -0.00003 0.00001 -0.00003 1.92598 A43 2.11003 0.00001 0.00005 -0.00005 0.00000 2.11003 A44 2.24692 0.00000 -0.00001 0.00005 0.00004 2.24695 A45 1.99292 0.00000 0.00002 -0.00002 0.00000 1.99291 A46 2.08177 -0.00001 -0.00004 -0.00001 -0.00005 2.08172 A47 2.20845 0.00001 0.00002 0.00003 0.00005 2.20850 A48 2.11352 0.00000 -0.00004 -0.00001 -0.00005 2.11347 A49 2.09040 0.00000 0.00003 0.00002 0.00005 2.09045 A50 2.07927 0.00000 0.00000 -0.00001 0.00000 2.07927 A51 2.10639 0.00000 -0.00001 0.00000 0.00000 2.10639 A52 2.10008 0.00000 -0.00002 0.00002 0.00000 2.10008 A53 2.07656 0.00000 0.00002 -0.00002 0.00000 2.07656 A54 2.08809 0.00001 0.00003 0.00000 0.00003 2.08812 A55 2.09951 0.00000 0.00004 0.00000 0.00004 2.09954 A56 2.09554 -0.00001 -0.00007 0.00000 -0.00007 2.09548 A57 2.09191 0.00000 -0.00003 -0.00002 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-1.06341 0.00000 0.00024 0.00000 0.00025 -1.06316 D48 -0.02991 0.00000 0.00015 0.00016 0.00032 -0.02960 D49 -3.13899 0.00000 0.00011 0.00011 0.00021 -3.13878 D50 2.04256 0.00000 0.00014 0.00016 0.00029 2.04286 D51 -1.06652 0.00000 0.00009 0.00010 0.00019 -1.06632 D52 -2.13192 0.00001 0.00029 0.00018 0.00047 -2.13145 D53 1.04218 0.00001 0.00024 0.00013 0.00037 1.04255 D54 1.00663 0.00001 -0.00050 -0.00012 -0.00062 1.00602 D55 3.10336 0.00001 -0.00049 -0.00012 -0.00061 3.10275 D56 -1.08898 0.00001 -0.00036 -0.00012 -0.00048 -1.08946 D57 -1.13188 -0.00001 -0.00053 -0.00012 -0.00065 -1.13253 D58 0.96485 -0.00001 -0.00053 -0.00012 -0.00065 0.96420 D59 3.05569 0.00000 -0.00039 -0.00012 -0.00051 3.05518 D60 3.08462 0.00000 -0.00055 -0.00016 -0.00071 3.08391 D61 -1.10184 0.00000 -0.00054 -0.00016 -0.00070 -1.10254 D62 0.98901 0.00000 -0.00041 -0.00016 -0.00057 0.98844 D63 2.36845 0.00000 0.00072 -0.00029 0.00043 2.36888 D64 -0.78856 0.00001 0.00095 -0.00018 0.00077 -0.78780 D65 -1.76599 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0.00004 0.00001 0.00005 0.00784 D84 -3.13994 0.00000 -0.00004 -0.00006 -0.00010 -3.14004 D85 0.00735 0.00000 -0.00008 -0.00005 -0.00013 0.00723 D86 3.13918 0.00000 -0.00005 -0.00001 -0.00006 3.13911 D87 -3.11574 0.00000 0.00002 -0.00005 -0.00003 -3.11577 D88 0.01608 0.00000 0.00005 -0.00002 0.00003 0.01611 D89 3.13824 0.00000 0.00012 0.00005 0.00017 3.13841 D90 0.00062 0.00000 0.00006 0.00002 0.00009 0.00071 D91 0.00640 0.00000 0.00009 0.00002 0.00011 0.00651 D92 -3.13122 0.00000 0.00003 -0.00001 0.00002 -3.13119 D93 3.14128 0.00000 -0.00006 -0.00001 -0.00007 3.14121 D94 0.00267 0.00000 -0.00006 0.00000 -0.00006 0.00261 D95 -0.00429 0.00000 0.00000 0.00002 0.00002 -0.00428 D96 3.14029 0.00000 -0.00001 0.00003 0.00002 3.14031 D97 0.00002 0.00000 -0.00005 -0.00003 -0.00008 -0.00006 D98 -3.13541 0.00000 0.00003 0.00004 0.00007 -3.13534 D99 3.13862 0.00000 -0.00004 -0.00005 -0.00009 3.13853 D100 0.00319 0.00000 0.00004 0.00003 0.00006 0.00325 D101 -3.10937 0.00000 0.00009 0.00002 0.00011 -3.10926 D102 0.02675 0.00000 -0.00005 0.00003 -0.00002 0.02673 D103 0.00145 0.00000 0.00014 0.00007 0.00020 0.00166 D104 3.13757 0.00000 -0.00001 0.00008 0.00007 3.13765 D105 -0.02263 0.00000 -0.00007 -0.00001 -0.00008 -0.02271 D106 3.10837 0.00000 -0.00020 -0.00004 -0.00024 3.10813 D107 -3.13268 0.00000 -0.00012 -0.00006 -0.00018 -3.13286 D108 -0.00167 0.00000 -0.00024 -0.00010 -0.00034 -0.00202 D109 3.13937 0.00000 0.00006 0.00001 0.00007 3.13944 D110 -0.00029 0.00000 0.00006 0.00000 0.00006 -0.00022 D111 0.00330 0.00000 0.00020 0.00000 0.00020 0.00350 D112 -3.13636 0.00000 0.00020 -0.00001 0.00019 -3.13617 D113 -3.14041 0.00000 -0.00016 -0.00005 -0.00021 -3.14062 D114 0.00039 0.00000 -0.00009 -0.00003 -0.00012 0.00028 D115 -0.00076 0.00000 -0.00016 -0.00004 -0.00021 -0.00096 D116 3.14005 0.00000 -0.00009 -0.00002 -0.00011 3.13994 D117 0.00057 0.00000 0.00006 0.00002 0.00007 0.00064 D118 3.14109 0.00000 0.00009 0.00002 0.00011 3.14120 D119 -3.14023 0.00000 -0.00001 -0.00001 -0.00002 -3.14025 D120 0.00030 0.00000 0.00002 -0.00001 0.00001 0.00031 D121 3.13185 0.00000 0.00002 0.00002 0.00005 3.13190 D122 0.00067 0.00000 0.00015 0.00006 0.00020 0.00087 D123 -0.00869 0.00000 -0.00001 0.00002 0.00001 -0.00868 D124 -3.13988 0.00000 0.00011 0.00005 0.00017 -3.13971 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005015 0.000006 NO RMS Displacement 0.001259 0.000004 NO Predicted change in Energy=-8.754990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992539 7.927924 6.675776 2 9 0 -2.010428 10.811657 2.836449 3 9 0 2.407152 9.474209 -0.004168 4 8 0 1.073019 8.393684 4.466512 5 7 0 1.118790 11.166474 5.085999 6 7 0 2.148448 10.902995 5.922064 7 7 0 2.707615 12.541650 4.467271 8 7 0 -0.510905 7.358286 6.485664 9 7 0 3.788142 4.282749 11.980844 10 6 0 3.072199 11.752179 5.512225 11 6 0 1.472573 12.138624 4.227300 12 6 0 -0.104615 10.395471 5.143861 13 6 0 -0.064810 9.168804 4.191301 14 6 0 -1.364905 8.318290 4.370745 15 6 0 -1.372272 7.102766 3.432546 16 6 0 -1.498527 7.858709 5.799112 17 6 0 -2.208930 7.236855 8.039815 18 6 0 -0.890569 7.008192 7.764980 19 6 0 2.997158 4.745631 11.270115 20 6 0 0.110027 6.430672 8.681535 21 6 0 -0.108147 6.400730 10.064260 22 6 0 0.832795 5.845995 10.916764 23 6 0 2.017394 5.317943 10.390687 24 6 0 2.251228 5.350475 9.011720 25 6 0 1.300920 5.904078 8.168004 26 6 0 0.060168 9.653145 2.749384 27 6 0 1.185339 9.327652 1.994098 28 6 0 1.309364 9.802994 0.698770 29 6 0 0.347922 10.603572 0.104700 30 6 0 -0.780280 10.934554 0.846870 31 6 0 -0.902627 10.458376 2.140889 32 1 0 4.041121 11.808436 5.987734 33 1 0 0.808099 12.516958 3.463898 34 1 0 0.910225 7.951464 5.318863 35 1 0 -2.220094 8.955211 4.134371 36 1 0 -2.757324 7.023500 8.945146 37 1 0 -1.011215 6.828571 10.485489 38 1 0 0.658396 5.828246 11.986373 39 1 0 3.170126 4.941832 8.607184 40 1 0 1.475969 5.925777 7.098887 41 1 0 1.959677 8.708501 2.426509 42 1 0 0.479787 10.958087 -0.910272 43 1 0 -1.564427 11.557706 0.433879 44 1 0 -0.944825 11.045671 4.898199 45 1 0 -0.211775 10.060279 6.175865 46 1 0 -0.491824 6.482677 3.613481 47 1 0 -2.267778 6.499800 3.599368 48 1 0 -1.364198 7.424957 2.388893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901111 0.000000 3 F 8.727503 5.419675 0.000000 4 O 4.650434 4.243977 4.788989 0.000000 5 N 5.469792 3.870190 5.516650 2.841518 0.000000 6 N 5.987392 5.179345 6.101523 3.093836 1.352265 7 N 7.658702 5.283218 5.430768 4.458422 2.190502 8 N 2.553260 5.243197 7.423617 2.767280 4.372329 9 N 9.349261 12.643971 13.133883 8.985370 10.101980 10 C 7.263596 5.820434 6.005167 4.045952 2.083393 11 C 6.607742 3.978266 5.087030 3.773784 1.344471 12 C 4.095810 3.021504 5.801715 2.419251 1.447243 13 C 4.035343 2.884445 4.879122 1.403996 2.488389 14 C 2.848639 2.997940 5.891046 2.440968 3.846099 15 C 3.718157 3.810308 5.631943 2.952118 5.045098 16 C 1.733609 4.214181 7.179291 2.945313 4.277872 17 C 1.718203 6.316141 9.540421 4.987779 5.936384 18 C 2.539793 6.325413 8.792944 4.081073 5.339080 19 C 8.192155 11.532533 12.239976 7.956106 9.110367 20 C 3.986320 7.606207 9.485849 4.748388 6.031028 21 C 4.704664 8.678491 10.823412 6.058202 7.000055 22 C 6.078946 9.901172 11.615046 6.939322 7.898551 23 C 6.761065 10.172058 11.201762 6.741505 7.946856 24 C 6.292612 9.280096 9.915429 5.595374 7.107710 25 C 4.975589 7.967110 8.986321 4.466668 6.101208 26 C 5.264215 2.374257 3.622485 2.358100 2.978357 27 C 6.428997 3.622810 2.346779 2.645324 3.597991 28 C 7.599135 4.075302 1.344380 4.029627 4.598170 29 C 7.841991 3.614909 2.351114 4.943154 5.071926 30 C 6.921709 2.342390 3.607852 4.795054 4.650856 31 C 5.597867 1.354929 4.065033 3.684380 3.641593 32 H 8.062515 6.895318 6.634860 4.773288 3.124942 33 H 6.769065 3.353482 4.882906 4.251683 2.133435 34 H 4.131988 4.782604 5.735347 0.973942 3.230172 35 H 2.847934 2.274852 6.229628 3.357115 4.116239 36 H 2.454251 7.226629 10.619228 6.050380 6.861597 37 H 4.432621 8.681660 11.345375 6.559093 7.246297 38 H 6.777935 10.755376 12.654021 7.956236 8.736349 39 H 7.115161 9.725963 9.761144 5.784315 7.439952 40 H 4.914792 7.361737 7.994489 3.630748 5.625318 41 H 6.571910 4.511435 2.587418 2.246527 3.717742 42 H 8.876207 4.501170 2.595699 5.986476 6.033822 43 H 7.360441 2.554965 4.506249 5.764484 5.384694 44 H 4.131979 2.332614 6.143163 3.360221 2.075662 45 H 3.539703 3.866707 6.737586 2.711111 2.044964 46 H 4.209509 4.652957 5.517310 2.613110 5.167237 47 H 3.468299 4.386386 6.609655 3.936960 5.954557 48 H 4.613224 3.476731 4.914189 3.345886 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261478 0.000000 8 N 4.467075 6.426511 0.000000 9 N 9.122777 11.217431 7.624810 0.000000 10 C 1.319999 1.359454 5.752609 9.906966 0.000000 11 C 2.203591 1.321115 5.646771 11.278035 2.087864 12 C 2.437103 3.601735 3.345146 9.963095 3.473974 13 C 3.301737 4.374768 2.956531 9.969741 4.273113 14 C 4.629356 5.867836 2.474632 10.037584 5.725597 15 C 5.747600 6.877324 3.182573 10.375730 6.759839 16 C 4.752180 6.433923 1.302756 8.885391 6.011069 17 C 6.075540 8.066991 2.305086 7.760368 7.393726 18 C 5.272708 7.378413 1.379624 6.862352 6.579046 19 C 8.199701 10.350867 6.482549 1.159763 9.069214 20 C 5.636622 7.864575 2.463305 5.387722 6.865670 21 C 6.520766 8.773010 3.726323 4.831170 7.711915 22 C 7.228500 9.483813 4.871058 3.508572 8.313061 23 C 7.153920 9.367242 5.079814 2.595336 8.143181 24 C 6.355078 8.518997 4.247545 3.509678 7.341816 25 C 5.545423 7.728621 2.868396 4.832466 6.662648 26 C 3.998617 4.278267 4.421797 11.311887 4.594732 27 C 4.340300 4.331708 5.189393 11.487415 4.670737 28 C 5.403413 4.863840 6.540498 12.802447 5.484182 29 C 6.096989 5.325066 7.210143 13.886350 6.162979 30 C 5.859696 5.277828 6.682683 13.750722 6.105378 31 C 4.878938 4.773462 5.351736 12.528623 5.370203 32 H 2.099131 2.151198 6.385351 9.623789 1.080779 33 H 3.231716 2.148378 6.122315 12.215613 3.147488 34 H 3.257082 5.002563 1.932070 8.131658 4.376866 35 H 5.106257 6.103743 3.316636 10.931511 6.142464 36 H 6.946661 8.964760 3.347766 7.718180 8.254011 37 H 6.885437 9.093290 4.065650 5.634814 8.102441 38 H 8.046687 10.286204 5.828043 3.490545 9.101319 39 H 6.617337 8.666604 4.887748 3.492552 7.481255 40 H 5.158473 7.225796 2.525033 5.646166 6.245991 41 H 4.131628 4.406490 4.939999 10.687183 4.474743 42 H 7.033369 6.032318 8.284920 14.889131 6.971345 43 H 6.658398 5.957075 7.441043 14.659719 6.879369 44 H 3.261440 3.970387 4.037962 10.876670 4.124642 45 H 2.518975 4.195156 2.736096 9.114656 3.753322 46 H 5.642677 6.904819 3.002747 9.652489 6.638911 47 H 6.654779 7.874753 3.486302 10.575378 7.730579 48 H 6.076078 6.861477 4.185222 11.332501 6.939861 11 12 13 14 15 11 C 0.000000 12 C 2.523130 0.000000 13 C 3.344350 1.553598 0.000000 14 C 4.760967 2.549651 1.563911 0.000000 15 C 5.838205 3.921410 2.560015 1.535503 0.000000 16 C 5.442031 2.967744 2.521299 1.506420 2.487575 17 C 7.219146 4.774050 4.810482 3.917136 4.684539 18 C 6.664905 4.354498 4.256912 3.669085 4.360157 19 C 10.323853 8.892282 8.890990 8.910264 9.277688 20 C 7.367323 5.317973 5.262141 4.931677 5.495526 21 C 8.336198 6.337846 6.492746 6.137800 6.787526 22 C 9.206271 7.409648 7.555038 7.334337 7.902868 23 C 9.209010 7.603512 7.589275 7.528727 7.942995 24 C 8.341219 6.779551 6.571157 6.589612 6.879495 25 C 7.377545 5.594066 5.323327 5.230126 5.568426 26 C 3.218187 2.512314 1.526215 2.538008 3.003836 27 C 3.601563 3.567243 2.532944 3.629188 3.682474 28 C 4.234658 4.702042 3.806354 4.779065 4.685716 29 C 4.540601 5.063718 4.350773 5.133754 5.127306 30 C 4.237032 4.383066 3.849025 4.427676 4.660340 31 C 3.580213 3.107833 2.563031 3.125048 3.626164 32 H 3.131388 4.460462 5.201298 6.634824 7.614272 33 H 1.080483 2.855876 3.535707 4.813847 5.836820 34 H 4.363491 2.652111 1.924579 2.491928 3.080304 35 H 4.876324 2.751121 2.166589 1.092195 2.154742 36 H 8.143377 5.732087 5.869497 4.953833 5.684489 37 H 8.575010 6.486732 6.781531 6.303527 7.067500 38 H 10.034289 8.262064 8.511491 8.263888 8.883466 39 H 8.594119 7.242976 6.916077 7.065011 7.216640 40 H 6.844377 5.128210 4.620095 4.608410 4.789555 41 H 3.904596 3.806727 2.724870 3.871067 3.833063 42 H 5.364135 6.108239 5.433615 6.185512 6.095382 43 H 4.893964 5.066139 4.698290 5.102208 5.373584 44 H 2.736506 1.090442 2.190151 2.809498 4.228161 45 H 3.309600 1.090353 2.180555 2.760922 4.197551 46 H 6.018752 4.219236 2.780557 2.169147 1.091988 47 H 6.795650 4.716034 3.510987 2.171890 1.092396 48 H 5.800488 4.242682 2.824550 2.173886 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431486 0.000000 18 C 2.226574 1.365978 0.000000 19 C 7.735264 6.613954 5.702593 0.000000 20 C 3.596539 2.537577 1.474718 4.227959 0.000000 21 C 4.717027 3.034925 2.503574 3.719725 1.400152 22 C 5.972976 4.411736 3.775503 2.453594 2.420845 23 C 6.316626 5.202945 4.267028 1.435573 2.792386 24 C 5.538298 4.939234 3.764740 2.454098 2.420865 25 C 4.155615 3.756564 2.486789 3.720527 1.399729 26 C 3.866571 6.243071 5.749425 10.262186 6.751091 27 C 4.882526 7.241767 6.556856 10.503433 7.366858 28 C 6.138240 8.535480 7.910876 11.839718 8.748457 29 C 6.585589 8.991014 8.552223 12.884116 9.541058 30 C 5.873789 8.212946 7.955422 12.697080 9.080725 31 C 4.527247 6.847040 6.598055 11.453670 7.747769 32 H 6.806146 8.010838 7.107919 8.881251 7.185430 33 H 5.698511 7.610583 7.192446 11.230428 8.046982 34 H 2.457911 4.200401 3.180583 7.074606 3.776332 35 H 2.119985 4.266775 4.328954 9.790767 5.699075 36 H 3.489939 1.079759 2.208575 6.611220 2.939836 37 H 4.822944 2.753640 2.729100 4.584902 2.160962 38 H 6.859832 5.077504 4.648840 2.674862 3.403760 39 H 6.179786 5.875651 4.633400 2.675746 3.403877 40 H 3.777998 4.022779 2.686225 4.594117 2.150696 41 H 4.904668 7.145084 6.286034 9.746285 6.909056 42 H 7.650863 10.058868 9.630138 13.903007 10.613056 43 H 6.517104 8.771282 8.654317 13.588099 9.854648 44 H 3.357820 5.096547 4.952031 9.789333 6.060079 45 H 2.577709 3.928697 3.507319 8.030823 4.422215 46 H 2.771985 4.807252 4.203583 8.591529 5.103929 47 H 2.697638 4.501587 4.416728 9.467683 5.611341 48 H 3.440316 5.716806 5.412978 10.250674 6.539058 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407677 1.399597 0.000000 24 C 2.788822 2.426249 1.399031 0.000000 25 C 2.414109 2.788942 2.407740 1.386152 0.000000 26 C 8.007119 9.044194 9.000791 7.907627 6.704954 27 C 8.681445 9.584372 9.341991 8.136404 7.060547 28 C 10.064648 10.967788 10.702815 9.477192 8.425620 29 C 10.819646 11.822452 11.684458 10.514400 9.381382 30 C 10.294057 11.397290 11.421810 10.345857 9.123381 31 C 8.937310 10.064877 10.149372 9.123912 7.869140 32 H 7.942152 8.374926 8.099874 7.352106 6.864672 33 H 9.045028 10.002378 10.063231 9.177114 8.130293 34 H 5.095159 5.981262 5.821053 4.711754 3.530161 35 H 6.793326 8.061526 8.386150 7.534943 6.162560 36 H 2.942516 4.261778 5.272234 5.281007 4.280935 37 H 1.084441 2.133501 3.385773 3.873021 3.401675 38 H 2.147054 1.083878 2.157197 3.407923 3.872793 39 H 3.872794 3.408048 2.156649 1.083980 2.147726 40 H 3.395356 3.872496 3.390952 2.142645 1.083570 41 H 8.242387 9.030406 8.656058 7.397725 6.423668 42 H 11.897711 12.889410 12.723488 11.533830 10.422685 43 H 11.020861 12.176255 12.284222 11.254700 9.999520 44 H 6.997406 8.149827 8.470480 7.718229 6.493918 45 H 5.340660 6.428642 6.724855 6.024177 4.850863 46 H 6.462699 7.449693 7.320062 6.160129 4.928730 47 H 6.816792 7.974039 8.116742 7.143942 5.827771 48 H 7.844613 8.946758 8.938869 7.825382 6.543244 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405819 1.385355 0.000000 29 C 2.824972 2.428799 1.384996 0.000000 30 C 2.442933 2.786023 2.380961 1.390398 0.000000 31 C 1.394861 2.379010 2.720687 2.393955 1.384268 32 H 5.565984 5.500810 6.281515 7.049930 7.101976 33 H 3.044890 3.531897 3.906763 3.893202 3.446126 34 H 3.196958 3.608828 4.993269 5.876850 5.635189 35 H 2.757698 4.039363 4.997916 5.054706 4.098600 36 H 7.296627 8.316897 9.605533 10.030602 9.207992 37 H 8.305023 9.119976 10.488668 11.129181 10.479284 38 H 10.015473 10.600427 11.984672 12.809149 12.338261 39 H 8.135240 8.179712 9.467647 10.597753 10.570756 40 H 5.900503 6.141342 7.484789 8.489577 8.322633 41 H 2.145864 1.081631 2.146137 3.402918 3.867549 42 H 3.907945 3.404628 2.147429 1.083160 2.162376 43 H 3.410018 3.868932 3.377552 2.162362 1.083405 44 H 2.750736 3.990362 4.925528 4.984404 4.056191 45 H 3.461284 4.469434 5.690222 6.121068 5.430078 46 H 3.332151 3.678200 4.771198 5.477089 5.249434 47 H 4.010660 4.743169 5.667495 5.991289 5.427333 48 H 2.669007 3.205659 3.957210 4.272294 3.877637 31 32 33 34 35 31 C 0.000000 32 H 6.407927 0.000000 33 H 2.985749 4.162233 0.000000 34 H 4.435151 5.012597 4.929002 0.000000 35 H 2.822976 7.125914 4.722872 3.494198 0.000000 36 H 7.844501 8.823875 8.540164 5.240416 5.211879 37 H 9.100529 8.399700 9.217938 5.625552 6.805930 38 H 10.991290 9.120809 10.834844 7.001939 8.928468 39 H 9.425102 7.400702 9.455955 4.997808 8.072653 40 H 7.126284 6.513090 7.556643 2.755351 5.623762 41 H 3.366961 5.159877 4.111770 3.168622 4.521962 42 H 3.386792 7.809525 4.655237 6.930165 6.062119 43 H 2.135506 7.894957 3.966114 6.556825 4.571271 44 H 2.819478 5.160287 2.700861 3.632119 2.565105 45 H 4.113003 4.602018 3.798707 2.537801 3.069563 46 H 4.259516 7.385687 6.174522 2.651679 3.061319 47 H 4.434086 8.584178 6.759109 3.894058 2.513473 48 H 3.078341 7.834795 5.639413 3.746322 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.727033 2.457825 0.000000 39 H 6.291441 4.956957 4.302724 0.000000 40 H 4.747046 4.297697 4.956355 2.472504 0.000000 41 H 8.220824 8.792468 10.068773 7.338509 5.459728 42 H 11.094554 12.212263 13.880584 11.576494 9.511212 43 H 9.717185 11.122303 13.085402 11.532072 9.240398 44 H 5.986718 7.000439 8.946175 8.242951 6.075902 45 H 4.834332 5.445723 7.240808 6.599019 4.560105 46 H 5.818216 6.900283 8.476827 6.381312 4.041089 47 H 5.393631 7.007545 8.908160 7.554884 5.156721 48 H 6.714642 8.126200 9.937403 8.086602 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950540 2.518948 0.000000 44 H 4.473002 5.981265 4.536104 0.000000 45 H 4.538741 7.176187 6.086243 1.772228 0.000000 46 H 3.517534 6.437210 6.084099 4.761998 4.409476 47 H 4.911754 6.911027 6.008113 4.909389 4.852061 48 H 3.563291 5.173759 4.576219 4.425162 4.755434 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774414 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320461 0.0729773 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5077335110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4652789192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000703 -0.000505 0.000505 Rot= 1.000000 0.000018 0.000008 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2946 2785. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 7 cycles NFock= 7 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 -0.000010364 -0.000000999 0.000001626 2 9 -0.000004698 0.000004582 0.000003805 3 9 -0.000008576 0.000003049 0.000003784 4 8 -0.000009985 -0.000000822 0.000002320 5 7 -0.000023470 -0.000025277 0.000002619 6 7 0.000007231 0.000006414 -0.000002204 7 7 -0.000000553 -0.000007608 -0.000000039 8 7 -0.000000822 0.000006909 0.000006024 9 7 -0.000001681 0.000000762 -0.000001374 10 6 0.000001460 0.000002045 -0.000000047 11 6 0.000022337 0.000013352 0.000005728 12 6 0.000006295 -0.000005168 -0.000000343 13 6 0.000013216 0.000008852 0.000001357 14 6 -0.000003695 0.000004250 -0.000002724 15 6 -0.000004207 -0.000000309 0.000000200 16 6 0.000014012 -0.000000462 0.000001932 17 6 -0.000001724 0.000004759 0.000007189 18 6 -0.000002555 -0.000004320 -0.000013145 19 6 0.000004561 -0.000009538 -0.000004169 20 6 -0.000006281 -0.000000527 0.000006284 21 6 -0.000000320 0.000002248 -0.000001617 22 6 0.000003346 -0.000005218 -0.000002723 23 6 -0.000002616 0.000001524 0.000005475 24 6 -0.000004755 0.000001058 -0.000002434 25 6 0.000004116 -0.000008452 -0.000004858 26 6 -0.000005585 0.000006860 -0.000005225 27 6 -0.000006743 0.000004096 0.000004474 28 6 0.000012463 -0.000004618 -0.000009556 29 6 -0.000007691 0.000002605 0.000001822 30 6 -0.000000142 -0.000000113 0.000001826 31 6 0.000017333 -0.000003710 -0.000001306 32 1 0.000000319 -0.000003108 -0.000003021 33 1 -0.000002085 0.000000117 -0.000006281 34 1 0.000004617 0.000002423 -0.000002093 35 1 -0.000000585 -0.000001723 0.000001863 36 1 0.000005033 0.000001186 0.000002316 37 1 0.000000214 0.000001737 -0.000001702 38 1 0.000000992 -0.000001690 0.000000015 39 1 0.000000722 -0.000002103 -0.000000856 40 1 -0.000001833 0.000002116 -0.000000149 41 1 -0.000000367 0.000000833 0.000000786 42 1 0.000000971 0.000000382 -0.000000502 43 1 -0.000001155 0.000001720 0.000001946 44 1 -0.000001167 0.000000764 -0.000002327 45 1 0.000000060 -0.000002303 0.000002329 46 1 -0.000001930 0.000000515 -0.000000103 47 1 -0.000002311 0.000002330 0.000000564 48 1 -0.000001402 0.000000583 0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025277 RMS 0.000005822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015006 RMS 0.000003032 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 DE= -7.51D-08 DEPred=-8.75D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.13D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00002 0.00018 0.00181 0.00360 0.00375 Eigenvalues --- 0.00510 0.00680 0.00826 0.00982 0.01299 Eigenvalues --- 0.01361 0.01596 0.01852 0.01866 0.01979 Eigenvalues --- 0.02017 0.02063 0.02134 0.02155 0.02162 Eigenvalues --- 0.02172 0.02198 0.02207 0.02215 0.02230 Eigenvalues --- 0.02250 0.02263 0.02328 0.02371 0.02430 Eigenvalues --- 0.02578 0.02766 0.03253 0.04080 0.04280 Eigenvalues --- 0.04507 0.04742 0.04789 0.05280 0.05385 Eigenvalues --- 0.05508 0.05670 0.05827 0.06221 0.07066 Eigenvalues --- 0.07485 0.07991 0.08425 0.08710 0.09830 Eigenvalues --- 0.11460 0.12016 0.13931 0.14468 0.15048 Eigenvalues --- 0.15335 0.15533 0.15638 0.15866 0.15916 Eigenvalues --- 0.15982 0.16002 0.16037 0.16534 0.17301 Eigenvalues --- 0.17609 0.17962 0.18907 0.19294 0.21444 Eigenvalues --- 0.21682 0.21903 0.21985 0.22519 0.22838 Eigenvalues --- 0.23384 0.23438 0.23894 0.24167 0.24640 Eigenvalues --- 0.24902 0.25342 0.25539 0.25964 0.27340 Eigenvalues --- 0.28313 0.28551 0.29516 0.29958 0.31752 Eigenvalues --- 0.32414 0.32804 0.33619 0.34140 0.34236 Eigenvalues --- 0.34481 0.34772 0.34875 0.35231 0.35274 Eigenvalues --- 0.35383 0.35428 0.35515 0.35593 0.35621 Eigenvalues --- 0.35700 0.35967 0.36351 0.36502 0.36658 Eigenvalues --- 0.37759 0.38285 0.39618 0.39803 0.41595 Eigenvalues --- 0.42069 0.43388 0.44206 0.45123 0.45293 Eigenvalues --- 0.45745 0.46068 0.46469 0.47199 0.47508 Eigenvalues --- 0.48036 0.48748 0.49286 0.49655 0.50718 Eigenvalues --- 0.52093 0.52729 0.53295 0.54486 0.59538 Eigenvalues --- 0.60954 0.64536 1.24943 Eigenvalue 1 is 2.46D-05 Eigenvector: D52 D50 D48 D61 D101 1 -0.23771 -0.23095 -0.21666 -0.19465 0.18665 D106 D58 D55 D60 D57 1 -0.18371 -0.17761 -0.17719 -0.17628 -0.15924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 RFO step: Lambda=-5.34726115D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.07010 0.01683 0.00002 0.91306 Iteration 1 RMS(Cart)= 0.00035321 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 3.27605 0.00001 0.00005 -0.00002 0.00004 3.27608 R2 3.24693 0.00000 0.00001 0.00001 0.00002 3.24696 R3 2.56044 0.00001 0.00002 0.00000 0.00002 2.56046 R4 2.54051 -0.00001 -0.00002 -0.00004 -0.00006 2.54045 R5 2.65317 0.00000 -0.00002 -0.00004 -0.00006 2.65311 R6 1.84048 0.00000 -0.00001 -0.00002 -0.00003 1.84046 R7 2.55541 0.00000 0.00001 0.00005 0.00006 2.55547 R8 2.54068 0.00001 0.00003 0.00003 0.00007 2.54075 R9 2.73489 -0.00001 -0.00003 0.00007 0.00004 2.73493 R10 2.49444 0.00000 -0.00001 0.00000 -0.00001 2.49443 R11 2.56900 -0.00001 -0.00001 0.00000 -0.00001 2.56898 R12 2.49655 -0.00001 -0.00002 -0.00005 -0.00006 2.49648 R13 2.46185 0.00000 -0.00001 -0.00003 -0.00004 2.46181 R14 2.60711 0.00000 -0.00001 0.00000 -0.00002 2.60709 R15 2.19163 0.00000 0.00000 -0.00003 -0.00003 2.19161 R16 2.04238 0.00000 -0.00001 0.00000 0.00000 2.04237 R17 2.04182 0.00001 0.00002 -0.00002 0.00000 2.04182 R18 2.93587 -0.00002 -0.00004 -0.00001 -0.00005 2.93583 R19 2.06064 0.00000 0.00000 0.00001 0.00002 2.06066 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R21 2.95536 0.00001 0.00001 0.00003 0.00004 2.95541 R22 2.88413 0.00000 0.00001 -0.00004 -0.00003 2.88410 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84672 0.00000 0.00002 -0.00005 -0.00003 2.84669 R25 2.06395 0.00000 0.00000 0.00000 -0.00001 2.06394 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00003 0.00003 2.06436 R28 2.06412 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58133 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 -0.00001 2.04044 R31 2.78681 0.00000 0.00001 0.00001 0.00001 2.78683 R32 2.71284 0.00000 0.00000 0.00001 0.00002 2.71286 R33 2.64590 0.00000 -0.00001 -0.00002 -0.00003 2.64588 R34 2.64510 0.00000 0.00001 0.00001 0.00002 2.64513 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04930 0.00000 0.00000 -0.00001 0.00000 2.04929 R37 2.64486 0.00000 -0.00001 -0.00002 -0.00003 2.64483 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64378 0.00000 0.00001 0.00001 0.00002 2.64380 R40 2.61945 0.00000 -0.00001 0.00000 -0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63591 -0.00001 -0.00002 -0.00003 -0.00005 2.63585 R45 2.61794 0.00000 0.00001 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61726 0.00000 0.00001 0.00001 0.00002 2.61729 R48 2.62747 0.00000 -0.00001 -0.00003 -0.00003 2.62744 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00001 0.00001 2.61590 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00001 0.00000 1.56316 A2 1.86164 0.00001 0.00003 -0.00004 -0.00001 1.86163 A3 1.91283 -0.00001 -0.00003 -0.00001 -0.00004 1.91279 A4 2.11197 0.00000 -0.00003 -0.00002 -0.00005 2.11193 A5 2.25646 0.00001 0.00005 0.00004 0.00009 2.25655 A6 1.78805 0.00001 0.00002 -0.00001 0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00002 0.00003 1.78565 A8 1.95793 0.00000 0.00000 0.00004 0.00003 1.95796 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15123 0.00000 0.00000 0.00001 0.00001 2.15124 A12 1.92897 0.00000 0.00001 0.00000 0.00001 1.92898 A13 2.14435 0.00000 -0.00002 -0.00002 -0.00003 2.14431 A14 2.20984 0.00000 0.00001 0.00002 0.00003 2.20987 A15 1.95461 -0.00001 -0.00005 -0.00001 -0.00006 1.95455 A16 1.90148 0.00000 0.00005 0.00005 0.00010 1.90158 A17 1.85948 0.00000 -0.00001 0.00002 0.00000 1.85949 A18 1.93094 0.00000 -0.00002 -0.00006 -0.00008 1.93086 A19 1.91783 0.00000 0.00003 -0.00002 0.00001 1.91784 A20 1.89738 0.00000 0.00001 0.00003 0.00004 1.89741 A21 1.91398 0.00000 0.00001 -0.00001 0.00001 1.91398 A22 1.92941 0.00000 0.00000 -0.00004 -0.00004 1.92937 A23 1.86924 0.00000 0.00000 0.00005 0.00005 1.86929 A24 1.91532 -0.00001 -0.00003 0.00002 -0.00001 1.91531 A25 1.90794 0.00000 -0.00002 0.00002 0.00001 1.90795 A26 1.92737 0.00001 0.00004 -0.00005 -0.00001 1.92736 A27 1.94377 0.00001 0.00002 0.00004 0.00007 1.94384 A28 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92670 A29 1.88488 0.00000 0.00002 0.00004 0.00006 1.88494 A30 1.91496 0.00000 -0.00003 -0.00002 -0.00005 1.91492 A31 1.90249 0.00000 -0.00001 -0.00006 -0.00007 1.90242 A32 1.88985 0.00000 -0.00001 0.00001 0.00000 1.88985 A33 1.92241 0.00000 0.00000 0.00012 0.00012 1.92253 A34 1.92577 0.00000 0.00000 -0.00003 -0.00004 1.92574 A35 1.92865 0.00000 0.00000 -0.00006 -0.00006 1.92859 A36 1.89887 0.00000 0.00001 -0.00001 -0.00001 1.89886 A37 1.89637 0.00000 0.00000 0.00001 0.00001 1.89638 A38 1.89103 0.00000 0.00000 -0.00002 -0.00002 1.89101 A39 1.98468 0.00000 -0.00001 -0.00002 -0.00002 1.98466 A40 2.14569 0.00000 -0.00003 0.00002 -0.00001 2.14569 A41 2.15273 0.00000 0.00003 -0.00001 0.00003 2.15276 A42 1.92598 0.00000 -0.00001 -0.00001 -0.00002 1.92597 A43 2.11003 0.00001 0.00005 0.00001 0.00006 2.11009 A44 2.24695 0.00000 -0.00004 0.00000 -0.00005 2.24691 A45 1.99291 0.00001 0.00002 -0.00002 0.00000 1.99292 A46 2.08172 0.00000 0.00001 0.00000 0.00001 2.08172 A47 2.20850 -0.00001 -0.00003 0.00002 -0.00001 2.20850 A48 2.11347 0.00000 0.00001 0.00001 0.00002 2.11349 A49 2.09045 0.00000 -0.00002 0.00001 0.00000 2.09045 A50 2.07927 0.00000 0.00001 -0.00002 -0.00002 2.07925 A51 2.10639 0.00000 0.00000 0.00002 0.00002 2.10641 A52 2.10008 0.00000 -0.00001 -0.00003 -0.00004 2.10004 A53 2.07656 0.00000 0.00002 0.00000 0.00002 2.07658 A54 2.08812 0.00000 0.00000 0.00001 0.00001 2.08814 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09548 0.00000 0.00000 -0.00001 -0.00002 2.09546 A57 2.09186 0.00000 0.00002 0.00002 0.00004 2.09189 A58 2.09325 0.00000 -0.00002 0.00001 0.00000 2.09325 A59 2.09807 0.00000 0.00000 -0.00003 -0.00004 2.09803 A60 2.08822 0.00000 0.00001 0.00003 0.00003 2.08826 A61 2.09528 0.00000 -0.00001 -0.00003 -0.00004 2.09523 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10625 0.00000 -0.00001 0.00000 -0.00001 2.10624 A64 2.08506 0.00000 -0.00001 -0.00003 -0.00005 2.08502 A65 2.09186 0.00000 0.00002 0.00003 0.00006 2.09191 A66 2.09901 0.00000 -0.00001 0.00002 0.00002 2.09902 A67 2.13984 0.00000 0.00002 -0.00002 0.00000 2.13983 A68 2.04391 0.00000 -0.00001 0.00001 0.00000 2.04391 A69 2.09307 0.00000 0.00001 0.00000 0.00001 2.09308 A70 2.08863 0.00000 -0.00001 0.00000 -0.00001 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06927 0.00000 0.00001 0.00002 0.00003 2.06930 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13797 0.00000 -0.00002 -0.00002 -0.00003 2.13793 A75 2.06226 0.00000 0.00000 0.00001 0.00002 2.06228 A76 2.10204 0.00000 -0.00002 -0.00002 -0.00003 2.10201 A77 2.11888 0.00000 0.00002 0.00000 0.00002 2.11890 A78 2.08152 0.00000 0.00000 0.00000 -0.00001 2.08152 A79 2.11851 0.00000 0.00001 0.00000 0.00001 2.11852 A80 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08394 0.00000 0.00000 -0.00001 0.00000 2.08394 A82 2.05156 0.00000 -0.00001 0.00001 -0.00001 2.05155 A83 2.14763 0.00000 0.00001 0.00000 0.00001 2.14764 A84 3.14124 0.00000 -0.00004 0.00001 -0.00003 3.14121 A85 3.14233 0.00000 -0.00007 0.00004 -0.00004 3.14229 D1 0.00011 0.00000 0.00002 -0.00010 -0.00009 0.00003 D2 3.12794 0.00000 -0.00007 -0.00011 -0.00018 3.12776 D3 0.00819 0.00000 -0.00006 -0.00001 -0.00007 0.00812 D4 -3.11269 0.00000 -0.00002 -0.00004 -0.00007 -3.11276 D5 1.25655 0.00000 -0.00024 0.00000 -0.00024 1.25631 D6 -0.85754 0.00000 -0.00021 0.00000 -0.00021 -0.85775 D7 -2.95809 0.00000 -0.00026 0.00006 -0.00020 -2.95829 D8 0.00532 0.00000 0.00000 0.00010 0.00010 0.00542 D9 3.08622 0.00000 -0.00008 0.00012 0.00005 3.08626 D10 -0.00648 0.00000 0.00001 -0.00010 -0.00009 -0.00657 D11 -3.14105 0.00000 -0.00008 0.00004 -0.00004 -3.14109 D12 -3.08086 0.00000 0.00010 -0.00012 -0.00002 -3.08088 D13 0.06776 0.00000 0.00001 0.00002 0.00003 0.06779 D14 -1.58694 0.00000 -0.00030 0.00008 -0.00022 -1.58716 D15 2.55446 0.00000 -0.00027 0.00013 -0.00015 2.55432 D16 0.51042 0.00000 -0.00030 0.00006 -0.00024 0.51018 D17 1.48076 0.00000 -0.00039 0.00010 -0.00029 1.48047 D18 -0.66102 0.00000 -0.00037 0.00015 -0.00022 -0.66124 D19 -2.70506 0.00000 -0.00040 0.00009 -0.00031 -2.70538 D20 -0.00264 0.00000 -0.00001 -0.00007 -0.00008 -0.00272 D21 3.13199 0.00000 0.00003 -0.00005 -0.00002 3.13197 D22 -0.00106 0.00000 0.00002 0.00001 0.00003 -0.00104 D23 -3.13556 0.00000 -0.00002 -0.00001 -0.00003 -3.13559 D24 0.00447 0.00000 -0.00002 0.00006 0.00004 0.00451 D25 3.13872 0.00000 0.00008 -0.00009 -0.00002 3.13870 D26 -0.00840 0.00000 0.00003 0.00019 0.00022 -0.00819 D27 -3.13617 0.00000 0.00012 0.00019 0.00031 -3.13585 D28 0.01513 0.00000 -0.00008 -0.00020 -0.00028 0.01485 D29 -3.13650 0.00000 -0.00008 -0.00003 -0.00011 -3.13660 D30 0.94829 0.00000 -0.00039 0.00021 -0.00017 0.94812 D31 3.07086 0.00000 -0.00040 0.00018 -0.00023 3.07063 D32 -1.09613 0.00000 -0.00038 0.00014 -0.00024 -1.09637 D33 3.07326 0.00000 -0.00037 0.00022 -0.00015 3.07311 D34 -1.08736 0.00000 -0.00039 0.00019 -0.00020 -1.08756 D35 1.02884 0.00000 -0.00037 0.00015 -0.00021 1.02862 D36 -1.11469 0.00000 -0.00035 0.00021 -0.00015 -1.11484 D37 1.00787 0.00000 -0.00037 0.00017 -0.00020 1.00767 D38 3.12407 0.00000 -0.00035 0.00014 -0.00021 3.12386 D39 -1.04021 0.00000 -0.00001 0.00013 0.00012 -1.04008 D40 1.09157 0.00000 -0.00003 0.00013 0.00010 1.09167 D41 -3.12858 0.00000 -0.00003 0.00016 0.00013 -3.12845 D42 3.12969 0.00000 0.00000 0.00015 0.00015 3.12983 D43 -1.02173 0.00000 -0.00002 0.00014 0.00012 -1.02160 D44 1.04131 0.00000 -0.00002 0.00018 0.00016 1.04147 D45 1.02522 0.00000 0.00001 0.00014 0.00015 1.02537 D46 -3.12620 0.00000 -0.00001 0.00013 0.00013 -3.12607 D47 -1.06316 0.00000 -0.00001 0.00017 0.00016 -1.06300 D48 -0.02960 0.00000 -0.00015 0.00039 0.00023 -0.02936 D49 -3.13878 0.00000 -0.00010 0.00001 -0.00010 -3.13887 D50 2.04286 0.00000 -0.00015 0.00042 0.00028 2.04313 D51 -1.06632 0.00000 -0.00009 0.00004 -0.00005 -1.06638 D52 -2.13145 0.00000 -0.00017 0.00043 0.00026 -2.13119 D53 1.04255 0.00000 -0.00012 0.00005 -0.00007 1.04248 D54 1.00602 0.00000 0.00011 0.00030 0.00041 1.00642 D55 3.10275 0.00000 0.00012 0.00033 0.00045 3.10320 D56 -1.08946 0.00000 0.00011 0.00025 0.00036 -1.08910 D57 -1.13253 0.00000 0.00011 0.00030 0.00041 -1.13212 D58 0.96420 0.00000 0.00012 0.00034 0.00045 0.96466 D59 3.05518 0.00000 0.00011 0.00025 0.00036 3.05554 D60 3.08391 0.00000 0.00015 0.00033 0.00048 3.08439 D61 -1.10254 0.00000 0.00015 0.00037 0.00052 -1.10202 D62 0.98844 0.00000 0.00015 0.00028 0.00043 0.98887 D63 2.36888 0.00000 0.00027 -0.00027 -0.00001 2.36887 D64 -0.78780 0.00000 0.00017 -0.00028 -0.00011 -0.78791 D65 -1.76566 0.00000 0.00028 -0.00024 0.00003 -1.76563 D66 1.36084 0.00000 0.00018 -0.00025 -0.00007 1.36077 D67 0.30889 0.00000 0.00024 -0.00032 -0.00008 0.30881 D68 -2.84779 0.00000 0.00014 -0.00033 -0.00019 -2.84797 D69 -0.01474 0.00000 0.00009 0.00012 0.00021 -0.01453 D70 3.13775 0.00000 0.00009 -0.00007 0.00002 3.13777 D71 3.10407 0.00000 0.00005 0.00015 0.00021 3.10427 D72 -0.02663 0.00000 0.00005 -0.00003 0.00002 -0.02661 D73 2.83234 0.00000 -0.00014 -0.00001 -0.00015 2.83219 D74 -0.30723 0.00000 -0.00015 -0.00003 -0.00018 -0.30741 D75 -0.32065 0.00000 -0.00014 0.00019 0.00005 -0.32060 D76 2.82297 0.00000 -0.00015 0.00016 0.00002 2.82298 D77 3.13214 0.00000 -0.00004 0.00009 0.00006 3.13220 D78 -0.02829 0.00000 -0.00004 0.00001 -0.00002 -0.02832 D79 -0.01146 0.00000 -0.00003 0.00012 0.00009 -0.01137 D80 3.11129 0.00000 -0.00003 0.00004 0.00001 3.11130 D81 -3.13574 0.00000 0.00000 -0.00006 -0.00006 -3.13580 D82 -0.00044 0.00000 0.00006 -0.00008 -0.00002 -0.00046 D83 0.00784 0.00000 -0.00001 -0.00009 -0.00010 0.00774 D84 -3.14004 0.00000 0.00006 -0.00011 -0.00005 -3.14010 D85 0.00723 0.00000 0.00005 -0.00005 0.00000 0.00722 D86 3.13911 0.00000 0.00001 -0.00004 -0.00002 3.13909 D87 -3.11577 0.00000 0.00005 0.00003 0.00008 -3.11569 D88 0.01611 0.00000 0.00002 0.00004 0.00006 0.01617 D89 3.13841 0.00000 -0.00005 -0.00013 -0.00018 3.13823 D90 0.00071 0.00000 -0.00002 -0.00005 -0.00008 0.00064 D91 0.00651 0.00000 -0.00002 -0.00014 -0.00016 0.00635 D92 -3.13119 0.00000 0.00001 -0.00007 -0.00006 -3.13125 D93 3.14121 0.00000 0.00001 0.00016 0.00017 3.14138 D94 0.00261 0.00000 0.00000 0.00012 0.00012 0.00273 D95 -0.00428 0.00000 -0.00002 0.00008 0.00007 -0.00421 D96 3.14031 0.00000 -0.00003 0.00004 0.00001 3.14032 D97 -0.00006 0.00000 0.00003 -0.00001 0.00002 -0.00004 D98 -3.13534 0.00000 -0.00004 0.00001 -0.00003 -3.13536 D99 3.13853 0.00000 0.00004 0.00003 0.00007 3.13860 D100 0.00325 0.00000 -0.00002 0.00005 0.00003 0.00328 D101 -3.10926 0.00000 -0.00002 -0.00034 -0.00036 -3.10962 D102 0.02673 0.00000 -0.00003 -0.00020 -0.00023 0.02650 D103 0.00166 0.00000 -0.00006 0.00002 -0.00004 0.00161 D104 3.13765 0.00000 -0.00007 0.00016 0.00008 3.13773 D105 -0.02271 0.00000 0.00001 0.00024 0.00025 -0.02246 D106 3.10813 0.00000 0.00004 0.00033 0.00038 3.10850 D107 -3.13286 0.00000 0.00006 -0.00013 -0.00007 -3.13293 D108 -0.00202 0.00000 0.00009 -0.00004 0.00006 -0.00196 D109 3.13944 0.00000 -0.00001 0.00012 0.00011 3.13956 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00348 D112 -3.13617 0.00000 0.00001 -0.00013 -0.00012 -3.13629 D113 -3.14062 0.00000 0.00005 -0.00014 -0.00009 -3.14071 D114 0.00028 0.00000 0.00003 -0.00004 -0.00001 0.00027 D115 -0.00096 0.00000 0.00004 -0.00003 0.00002 -0.00095 D116 3.13994 0.00000 0.00002 0.00008 0.00010 3.14004 D117 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00063 D118 3.14120 0.00000 -0.00002 0.00010 0.00008 3.14129 D119 -3.14025 0.00000 0.00001 -0.00010 -0.00009 -3.14034 D120 0.00031 0.00000 0.00001 0.00000 0.00000 0.00031 D121 3.13190 0.00000 -0.00002 0.00011 0.00009 3.13199 D122 0.00087 0.00000 -0.00005 0.00002 -0.00003 0.00084 D123 -0.00868 0.00000 -0.00002 0.00002 0.00000 -0.00868 D124 -3.13971 0.00000 -0.00005 -0.00007 -0.00012 -3.13983 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001901 0.000006 NO RMS Displacement 0.000353 0.000004 NO Predicted change in Energy=-1.252456D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992446 7.928072 6.675668 2 9 0 -2.010420 10.811812 2.836561 3 9 0 2.406605 9.473852 -0.004636 4 8 0 1.073160 8.394031 4.466499 5 7 0 1.118860 11.166602 5.086157 6 7 0 2.148269 10.903154 5.922587 7 7 0 2.708039 12.541505 4.467699 8 7 0 -0.510785 7.358582 6.485720 9 7 0 3.788236 4.282946 11.980856 10 6 0 3.072206 11.752212 5.512925 11 6 0 1.473078 12.138557 4.227361 12 6 0 -0.104629 10.395683 5.143839 13 6 0 -0.064686 9.169058 4.191270 14 6 0 -1.364714 8.318396 4.370704 15 6 0 -1.371954 7.102744 3.432669 16 6 0 -1.498359 7.858936 5.799089 17 6 0 -2.208917 7.236925 8.039728 18 6 0 -0.890558 7.008220 7.764921 19 6 0 2.997189 4.745651 11.270107 20 6 0 0.109983 6.430604 8.681487 21 6 0 -0.108239 6.400533 10.064188 22 6 0 0.832683 5.845767 10.916704 23 6 0 2.017324 5.317802 10.390672 24 6 0 2.251163 5.350381 9.011698 25 6 0 1.300887 5.903997 8.167966 26 6 0 0.060221 9.653428 2.749373 27 6 0 1.185265 9.327813 1.993950 28 6 0 1.309032 9.802838 0.698477 29 6 0 0.347414 10.603232 0.104416 30 6 0 -0.780635 10.934353 0.846728 31 6 0 -0.902690 10.458485 2.140893 32 1 0 4.040976 11.808463 5.988740 33 1 0 0.808889 12.516805 3.463669 34 1 0 0.910446 7.951962 5.318927 35 1 0 -2.219998 8.955133 4.134201 36 1 0 -2.757301 7.023539 8.945053 37 1 0 -1.011318 6.828375 10.485386 38 1 0 0.658239 5.827944 11.986304 39 1 0 3.170101 4.941788 8.607197 40 1 0 1.475927 5.925766 7.098853 41 1 0 1.959660 8.708710 2.426338 42 1 0 0.479036 10.957424 -0.910700 43 1 0 -1.564936 11.557303 0.433730 44 1 0 -0.944823 11.045852 4.897993 45 1 0 -0.211958 10.060473 6.175825 46 1 0 -0.491725 6.482445 3.613917 47 1 0 -2.267671 6.500000 3.599248 48 1 0 -1.363492 7.424853 2.389002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900926 0.000000 3 F 8.727294 5.419654 0.000000 4 O 4.650451 4.243917 4.789065 0.000000 5 N 5.469685 3.870266 5.517234 2.841341 0.000000 6 N 5.987085 5.179439 6.102591 3.093824 1.352295 7 N 7.658617 5.283588 5.431680 4.458068 2.190511 8 N 2.553241 5.243097 7.423628 2.767361 4.372131 9 N 9.349310 12.643917 13.134170 8.985445 10.101839 10 C 7.263334 5.820685 6.006450 4.045810 2.083418 11 C 6.607821 3.978610 5.087429 3.773406 1.344506 12 C 4.095740 3.021380 5.801971 2.419212 1.447263 13 C 4.035351 2.884399 4.879120 1.403963 2.488331 14 C 2.848635 2.997942 5.890801 2.440927 3.846074 15 C 3.718091 3.810534 5.631583 2.952085 5.045109 16 C 1.733628 4.214055 7.179132 2.945307 4.277705 17 C 1.718215 6.316025 9.540372 4.987874 5.936333 18 C 2.539789 6.325357 8.792989 4.081207 5.339071 19 C 8.192215 11.532526 12.240282 7.956233 9.110322 20 C 3.986324 7.606198 9.486020 4.748566 6.031078 21 C 4.704688 8.678494 10.823629 6.058371 7.000141 22 C 6.078979 9.901189 11.615330 6.939497 7.898636 23 C 6.761106 10.172092 11.202086 6.741695 7.946922 24 C 6.292611 9.280121 9.915718 5.595564 7.107771 25 C 4.975594 7.967138 8.986540 4.466877 6.101286 26 C 5.264164 2.374239 3.622476 2.358103 2.978418 27 C 6.428921 3.622796 2.346773 2.645376 3.598236 28 C 7.598965 4.075315 1.344346 4.029685 4.598669 29 C 7.841716 3.614900 2.351098 4.943182 5.072501 30 C 6.921443 2.342397 3.607823 4.795053 4.651321 31 C 5.597701 1.354939 4.065002 3.684344 3.641795 32 H 8.062154 6.895574 6.636425 4.773206 3.124965 33 H 6.769310 3.353919 4.882766 4.251208 2.133448 34 H 4.132055 4.782504 5.735414 0.973928 3.229788 35 H 2.847910 2.274873 6.229326 3.357104 4.116405 36 H 2.454298 7.226515 10.619176 6.050465 6.861536 37 H 4.432624 8.681619 11.345542 6.559217 7.246347 38 H 6.777970 10.755393 12.654330 7.956408 8.736445 39 H 7.115172 9.726008 9.761465 5.784508 7.440002 40 H 4.914740 7.361739 7.994663 3.630956 5.625372 41 H 6.571876 4.511414 2.587439 2.246589 3.717905 42 H 8.875874 4.501173 2.595663 5.986504 6.034520 43 H 7.360088 2.554958 4.506226 5.764466 5.385211 44 H 4.132002 2.332333 6.143210 3.360148 2.075758 45 H 3.539504 3.866479 6.737886 2.711154 2.044988 46 H 4.209247 4.653401 5.517496 2.613412 5.167476 47 H 3.468292 4.386296 6.609133 3.937084 5.954551 48 H 4.613266 3.477113 4.913403 3.345530 5.238073 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466729 6.426190 0.000000 9 N 9.122460 11.216869 7.624804 0.000000 10 C 1.319994 1.359448 5.752229 9.906400 0.000000 11 C 2.203609 1.321082 5.646597 11.277733 2.087857 12 C 2.437113 3.601780 3.345084 9.963169 3.474000 13 C 3.301775 4.374679 2.956573 9.969792 4.273120 14 C 4.629293 5.867825 2.474617 10.037537 5.725558 15 C 5.747589 6.877336 3.182481 10.375467 6.759851 16 C 4.751884 6.433726 1.302734 8.885382 6.010787 17 C 6.075244 8.066871 2.305080 7.760432 7.393430 18 C 5.272492 7.378266 1.379615 6.862385 6.578787 19 C 8.199481 10.350444 6.482565 1.159748 9.068774 20 C 5.636474 7.864414 2.463309 5.387747 6.865425 21 C 6.520604 8.772892 3.726303 4.831181 7.711659 22 C 7.228356 9.483645 4.871051 3.508578 8.312784 23 C 7.153816 9.366994 5.079840 2.595330 8.142900 24 C 6.355036 8.518740 4.247564 3.509687 7.341591 25 C 5.545390 7.728425 2.868436 4.832477 6.662464 26 C 3.998880 4.278384 4.421839 11.311961 4.595016 27 C 4.340883 4.331985 5.189456 11.487577 4.671343 28 C 5.404288 4.864622 6.540512 12.802645 5.485230 29 C 6.097880 5.326133 7.210083 13.886508 6.164140 30 C 5.860358 5.278751 6.682603 13.750803 6.106282 31 C 4.879271 4.773925 5.351682 12.528644 5.370673 32 H 2.099119 2.151194 6.384900 9.623031 1.080777 33 H 3.231731 2.148362 6.122221 12.215376 3.147485 34 H 3.256707 5.001983 1.932201 8.131706 4.376385 35 H 5.106355 6.104001 3.316629 10.931523 6.142634 36 H 6.946318 8.964630 3.347747 7.718225 8.253666 37 H 6.885198 9.093186 4.065586 5.634834 8.102142 38 H 8.046528 10.286058 5.828027 3.490549 9.101034 39 H 6.617338 8.666294 4.887789 3.492526 7.481042 40 H 5.158492 7.225585 2.525058 5.646200 6.245859 41 H 4.132180 4.406534 4.940094 10.687370 4.475230 42 H 7.034422 6.033651 8.284831 14.889314 6.972746 43 H 6.659080 5.958177 7.440905 14.659769 6.880357 44 H 3.261498 3.970583 4.037972 10.876841 4.124755 45 H 2.518911 4.195187 2.735973 9.114809 3.753286 46 H 5.642889 6.905045 3.002538 9.652022 6.639148 47 H 6.654787 7.874750 3.486479 10.575476 7.730601 48 H 6.075958 6.861375 4.185045 11.332058 6.939766 11 12 13 14 15 11 C 0.000000 12 C 2.523232 0.000000 13 C 3.344241 1.553574 0.000000 14 C 4.761012 2.549641 1.563935 0.000000 15 C 5.838249 3.921436 2.560093 1.535504 0.000000 16 C 5.441959 2.967646 2.521293 1.506403 2.487519 17 C 7.219226 4.774092 4.810561 3.917141 4.684390 18 C 6.664943 4.354613 4.257026 3.669073 4.359941 19 C 10.323674 8.892429 8.891093 8.910245 9.277431 20 C 7.367360 5.318163 5.262289 4.931667 5.495271 21 C 8.336308 6.338065 6.492903 6.137808 6.787276 22 C 9.206335 7.409875 7.555197 7.334341 7.902607 23 C 9.208979 7.603737 7.589435 7.528729 7.942735 24 C 8.341141 6.779761 6.571300 6.589576 6.879195 25 C 7.377516 5.594288 5.323488 5.230100 5.568134 26 C 3.218148 2.512287 1.526199 2.538004 3.003999 27 C 3.601561 3.567349 2.532942 3.629087 3.682419 28 C 4.235034 4.702249 3.806360 4.778884 4.685509 29 C 4.541257 5.063912 4.350754 5.133525 5.127076 30 C 4.237689 4.383185 3.849001 4.427503 4.660255 31 C 3.580539 3.107817 2.562990 3.124980 3.626278 32 H 3.131377 4.460476 5.201329 6.634763 7.614270 33 H 1.080484 2.855985 3.535526 4.813927 5.836873 34 H 4.362986 2.651943 1.924530 2.491937 3.080340 35 H 4.876646 2.751243 2.166654 1.092190 2.154686 36 H 8.143472 5.732124 5.869573 4.953849 5.684351 37 H 8.575146 6.486902 6.781653 6.303522 7.067260 38 H 10.034391 8.262296 8.511652 8.263900 8.883213 39 H 8.593971 7.243181 6.916218 7.064977 7.216352 40 H 6.844286 5.128391 4.620224 4.608331 4.789218 41 H 3.904394 3.806833 2.724864 3.870965 3.832947 42 H 5.364966 6.108491 5.433598 6.185233 6.095045 43 H 4.894796 5.066260 4.698252 5.101997 5.373451 44 H 2.736786 1.090452 2.190081 2.809512 4.228205 45 H 3.309727 1.090358 2.180544 2.760822 4.197459 46 H 6.019001 4.219471 2.780933 2.169229 1.091983 47 H 6.795665 4.716022 3.511055 2.171875 1.092410 48 H 5.800405 4.242605 2.824414 2.173837 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431513 0.000000 18 C 2.226574 1.365977 0.000000 19 C 7.735278 6.614025 5.702642 0.000000 20 C 3.596541 2.537578 1.474725 4.228000 0.000000 21 C 4.717037 3.034935 2.503584 3.719753 1.400138 22 C 5.972988 4.411761 3.775525 2.453617 2.420852 23 C 6.316646 5.202987 4.267067 1.435583 2.792417 24 C 5.538287 4.939239 3.764744 2.454111 2.420863 25 C 4.155616 3.756576 2.486802 3.720548 1.399740 26 C 3.866542 6.243103 5.749507 10.262308 6.751226 27 C 4.882471 7.241804 6.556955 10.503636 7.367035 28 C 6.138114 8.535446 7.910924 11.839948 8.748607 29 C 6.585389 8.990886 8.552194 12.884301 9.541140 30 C 5.873602 8.212808 7.955375 12.697197 9.080771 31 C 4.527127 6.846965 6.598042 11.453736 7.747819 32 H 6.805803 8.010410 7.107544 8.880633 7.185051 33 H 5.698537 7.610822 7.192593 11.230315 8.047107 34 H 2.457956 4.200531 3.180747 7.074706 3.776517 35 H 2.119969 4.266792 4.328974 9.790809 5.699111 36 H 3.489973 1.079756 2.208546 6.611264 2.939788 37 H 4.822929 2.753615 2.729076 4.584938 2.160923 38 H 6.859844 5.077525 4.648860 2.674881 3.403762 39 H 6.179785 5.875670 4.633414 2.675716 3.403883 40 H 3.777950 4.022742 2.686188 4.594156 2.150674 41 H 4.904637 7.145162 6.286166 9.746515 6.909266 42 H 7.650620 10.058696 9.630078 13.903211 10.613122 43 H 6.516858 8.771066 8.654208 13.588181 9.854638 44 H 3.357798 5.096701 4.952241 9.789577 6.060359 45 H 2.577503 3.928664 3.507416 8.031044 4.422435 46 H 2.771826 4.806849 4.203135 8.591054 5.103431 47 H 2.697749 4.501597 4.416737 9.467765 5.611346 48 H 3.440249 5.716710 5.412741 10.250253 6.538733 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407679 1.399583 0.000000 24 C 2.788787 2.426219 1.399039 0.000000 25 C 2.414093 2.788936 2.407764 1.386145 0.000000 26 C 8.007261 9.044351 9.000965 7.907792 6.705121 27 C 8.681640 9.584597 9.342240 8.136639 7.060762 28 C 10.064833 10.968020 10.703077 9.477427 8.425811 29 C 10.819767 11.822628 11.684667 10.514580 9.381512 30 C 10.294134 11.397408 11.421956 10.345979 9.123472 31 C 8.937378 10.064966 10.149480 9.124006 7.869226 32 H 7.941723 8.374468 8.099435 7.351770 6.864388 33 H 9.045262 10.002552 10.063267 9.177060 8.130295 34 H 5.095307 5.981405 5.821217 4.711932 3.530386 35 H 6.793398 8.061598 8.386210 7.534952 6.162575 36 H 2.942470 4.261753 5.272229 5.280967 4.280903 37 H 1.084439 2.133516 3.385775 3.872984 3.401647 38 H 2.147062 1.083879 2.157174 3.407896 3.872788 39 H 3.872761 3.408009 2.156633 1.083982 2.147727 40 H 3.395320 3.872486 3.390989 2.142671 1.083566 41 H 8.242611 9.030661 8.656339 7.397994 6.423915 42 H 11.897828 12.889592 12.723705 11.534009 10.422799 43 H 11.020888 12.176328 12.284326 11.254779 9.999561 44 H 6.997744 8.150171 8.470796 7.718503 6.494198 45 H 5.340906 6.428915 6.725144 6.024459 4.851146 46 H 6.462180 7.449169 7.319572 6.159631 4.928228 47 H 6.816780 7.974044 8.116786 7.143956 5.827780 48 H 7.844321 8.946418 8.938474 7.824914 6.542809 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405831 1.385358 0.000000 29 C 2.824961 2.428791 1.385009 0.000000 30 C 2.442921 2.786010 2.380969 1.390382 0.000000 31 C 1.394834 2.378985 2.720690 2.393941 1.384273 32 H 5.566335 5.501551 6.282748 7.051259 7.102977 33 H 3.044610 3.531487 3.906667 3.893494 3.446610 34 H 3.196949 3.608873 4.993313 5.876850 5.635155 35 H 2.757673 4.039230 4.997685 5.054404 4.098360 36 H 7.296657 8.316931 9.605497 10.030470 9.207852 37 H 8.305121 9.120124 10.488805 11.129252 10.479313 38 H 10.015631 10.600660 11.984921 12.809343 12.338392 39 H 8.135418 8.179965 9.467905 10.597962 10.570905 40 H 5.900650 6.141534 7.484941 8.489663 8.322685 41 H 2.145860 1.081636 2.146144 3.402922 3.867541 42 H 3.907933 3.404612 2.147421 1.083160 2.162372 43 H 3.409996 3.868917 3.377563 2.162356 1.083404 44 H 2.750550 3.990289 4.925534 4.984393 4.056124 45 H 3.461264 4.469576 5.690442 6.121233 5.430132 46 H 3.332749 3.678683 4.771533 5.477375 5.249789 47 H 4.010671 4.743024 5.667100 5.990746 5.426890 48 H 2.668965 3.205228 3.956649 4.271841 3.877489 31 32 33 34 35 31 C 0.000000 32 H 6.408447 0.000000 33 H 2.985953 4.162226 0.000000 34 H 4.435090 5.012132 4.928498 0.000000 35 H 2.822878 7.126051 4.723270 3.494225 0.000000 36 H 7.844426 8.823370 8.540448 5.240527 5.211915 37 H 9.100553 8.399213 9.218238 5.625649 6.805995 38 H 10.991384 9.120323 10.835076 7.002069 8.928555 39 H 9.425214 7.400403 9.455797 4.997991 8.072658 40 H 7.126340 6.512907 7.556540 2.755608 5.623708 41 H 3.366934 5.160528 4.111194 3.168689 4.521843 42 H 3.386787 7.811143 4.655703 6.930164 6.061763 43 H 2.135504 7.896042 3.966890 6.556764 4.570982 44 H 2.819286 5.160377 2.701203 3.631991 2.565260 45 H 4.112931 4.601947 3.798880 2.537693 3.069565 46 H 4.259999 7.385908 6.174761 2.651910 3.061341 47 H 4.433912 8.584200 6.759109 3.894345 2.513191 48 H 3.078444 7.834694 5.639337 3.746078 2.474081 36 37 38 39 40 36 H 0.000000 37 H 2.336487 0.000000 38 H 4.727004 2.457852 0.000000 39 H 6.291417 4.956921 4.302684 0.000000 40 H 4.746976 4.297639 4.956345 2.472558 0.000000 41 H 8.220899 8.792646 10.069035 7.338793 5.459961 42 H 11.094377 12.212329 13.880792 11.576704 9.511273 43 H 9.716963 11.122277 13.085489 11.532181 9.240396 44 H 5.986883 7.000749 8.946536 8.243203 6.076108 45 H 4.834290 5.445893 7.241078 6.599306 4.560344 46 H 5.817786 6.899764 8.476300 6.380865 4.040585 47 H 5.393650 7.007507 8.908160 7.554929 5.156695 48 H 6.714579 8.125962 9.937088 8.086101 5.700198 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518961 0.000000 44 H 4.472956 5.981313 4.536053 0.000000 45 H 4.538926 7.176408 6.086272 1.772263 0.000000 46 H 3.517938 6.437389 6.084370 4.762230 4.409528 47 H 4.911665 6.910330 6.007550 4.909322 4.851977 48 H 3.562727 5.173200 4.576113 4.425150 4.755266 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774410 1.771324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320412 0.0729759 0.0655360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4969005912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4544470100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000464 0.000092 -0.000032 Rot= 1.000000 -0.000001 -0.000007 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3668 3507. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2261 856. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543446 A.U. after 6 cycles NFock= 6 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 -0.000010215 -0.000002569 0.000005054 2 9 -0.000001244 0.000005208 -0.000000437 3 9 0.000012911 -0.000000431 -0.000005773 4 8 0.000011153 -0.000004521 -0.000004067 5 7 -0.000000135 -0.000016875 0.000001754 6 7 -0.000016960 0.000016116 -0.000004899 7 7 0.000024305 0.000006753 -0.000003462 8 7 0.000019565 -0.000027421 -0.000002948 9 7 0.000023869 -0.000014506 0.000019847 10 6 0.000002932 -0.000010346 -0.000000791 11 6 -0.000024639 -0.000011854 0.000023541 12 6 0.000010498 0.000004328 -0.000008289 13 6 -0.000010744 0.000006736 0.000004877 14 6 0.000001951 0.000005577 -0.000003242 15 6 -0.000014941 0.000001161 -0.000003751 16 6 -0.000011019 0.000005600 0.000013442 17 6 0.000000722 -0.000001090 -0.000003173 18 6 0.000004447 0.000023579 0.000004829 19 6 -0.000030345 0.000005198 -0.000027983 20 6 0.000001771 -0.000008991 -0.000003783 21 6 -0.000002894 0.000007373 0.000004524 22 6 -0.000003566 -0.000002778 0.000006661 23 6 0.000003704 0.000002739 -0.000007911 24 6 0.000008276 -0.000002350 -0.000000679 25 6 -0.000008872 -0.000000939 -0.000001209 26 6 0.000000656 -0.000016499 -0.000009395 27 6 0.000001538 -0.000001858 0.000002233 28 6 -0.000017087 0.000003275 0.000005622 29 6 0.000006536 -0.000004677 -0.000004413 30 6 -0.000007003 0.000001618 0.000009784 31 6 -0.000003364 0.000007479 -0.000008755 32 1 0.000002102 -0.000002367 -0.000002672 33 1 -0.000000990 0.000001672 -0.000006758 34 1 0.000005384 -0.000007578 0.000005350 35 1 0.000001568 0.000006778 0.000002243 36 1 -0.000002130 -0.000000968 0.000000518 37 1 -0.000000962 -0.000000523 0.000003354 38 1 -0.000000336 0.000000960 0.000000029 39 1 -0.000000677 -0.000001754 -0.000003621 40 1 0.000004298 -0.000000107 -0.000002309 41 1 -0.000001267 0.000002548 -0.000000412 42 1 -0.000000024 0.000003267 -0.000000437 43 1 0.000000076 0.000004338 0.000001916 44 1 0.000011180 0.000004984 0.000006862 45 1 0.000002447 0.000004067 -0.000000927 46 1 0.000002805 0.000005352 0.000003938 47 1 0.000005540 0.000005916 0.000000687 48 1 -0.000000822 -0.000001621 -0.000004968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030345 RMS 0.000008890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034278 RMS 0.000005400 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 DE= 1.33D-08 DEPred=-1.25D-08 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.06D-03 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00001 0.00130 0.00227 0.00301 0.00517 Eigenvalues --- 0.00564 0.00749 0.00927 0.01292 0.01359 Eigenvalues --- 0.01535 0.01642 0.01868 0.01889 0.02006 Eigenvalues --- 0.02024 0.02095 0.02141 0.02157 0.02175 Eigenvalues --- 0.02195 0.02203 0.02212 0.02232 0.02249 Eigenvalues --- 0.02269 0.02297 0.02363 0.02414 0.02435 Eigenvalues --- 0.02567 0.03082 0.03265 0.04194 0.04448 Eigenvalues --- 0.04552 0.04902 0.04953 0.05342 0.05467 Eigenvalues --- 0.05596 0.05794 0.05911 0.06267 0.07008 Eigenvalues --- 0.07683 0.08248 0.08303 0.08737 0.09787 Eigenvalues --- 0.11950 0.12633 0.13838 0.14445 0.15183 Eigenvalues --- 0.15414 0.15643 0.15859 0.15871 0.15935 Eigenvalues --- 0.15989 0.16002 0.16071 0.16662 0.17406 Eigenvalues --- 0.17916 0.18565 0.18907 0.19506 0.21196 Eigenvalues --- 0.21591 0.21894 0.22147 0.22456 0.22868 Eigenvalues --- 0.23346 0.23477 0.23913 0.24226 0.24595 Eigenvalues --- 0.24939 0.25327 0.25598 0.25746 0.27558 Eigenvalues --- 0.28014 0.28414 0.30005 0.31188 0.31793 Eigenvalues --- 0.32672 0.32938 0.33446 0.34082 0.34208 Eigenvalues --- 0.34589 0.34813 0.35066 0.35234 0.35333 Eigenvalues --- 0.35394 0.35481 0.35533 0.35608 0.35692 Eigenvalues --- 0.35721 0.35955 0.36300 0.36531 0.36853 Eigenvalues --- 0.38001 0.38462 0.39507 0.40185 0.41610 Eigenvalues --- 0.42038 0.43403 0.44154 0.45004 0.45536 Eigenvalues --- 0.45645 0.46005 0.46383 0.47119 0.47202 Eigenvalues --- 0.48008 0.48841 0.49205 0.49614 0.50531 Eigenvalues --- 0.52384 0.52767 0.53240 0.54578 0.59697 Eigenvalues --- 0.61491 0.65562 1.26423 Eigenvalue 1 is 1.40D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.38031 0.36407 0.35916 0.30605 0.28981 D68 D73 D74 D75 D76 1 0.28490 -0.24508 -0.23717 -0.22399 -0.21608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.44033641D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02820 0.05987 0.01299 0.00003 0.89891 Iteration 1 RMS(Cart)= 0.00033222 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27608 0.00001 0.00002 0.00002 0.00003 3.27612 R2 3.24696 0.00000 -0.00001 0.00000 -0.00002 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54045 0.00001 0.00004 0.00000 0.00004 2.54048 R5 2.65311 0.00002 0.00004 0.00001 0.00005 2.65315 R6 1.84046 0.00001 0.00002 -0.00001 0.00001 1.84046 R7 2.55547 -0.00002 -0.00004 0.00001 -0.00004 2.55543 R8 2.54075 -0.00001 -0.00003 0.00001 -0.00003 2.54072 R9 2.73493 -0.00003 -0.00006 0.00000 -0.00007 2.73486 R10 2.49443 0.00000 0.00000 -0.00001 -0.00001 2.49442 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49648 0.00002 0.00005 0.00000 0.00004 2.49653 R13 2.46181 0.00002 0.00003 -0.00001 0.00002 2.46183 R14 2.60709 0.00000 0.00000 0.00000 0.00001 2.60710 R15 2.19161 0.00003 0.00003 0.00000 0.00003 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04182 0.00001 0.00002 0.00001 0.00002 2.04184 R18 2.93583 0.00000 0.00001 0.00000 0.00000 2.93583 R19 2.06066 -0.00001 -0.00001 0.00000 -0.00001 2.06064 R20 2.06048 0.00000 -0.00001 0.00000 0.00000 2.06048 R21 2.95541 0.00000 -0.00003 0.00001 -0.00002 2.95539 R22 2.88410 0.00001 0.00004 -0.00001 0.00003 2.88413 R23 2.90168 0.00000 0.00000 -0.00002 -0.00002 2.90166 R24 2.84669 0.00001 0.00005 0.00000 0.00005 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06436 -0.00001 -0.00003 0.00000 -0.00003 2.06433 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78683 -0.00001 -0.00001 0.00000 -0.00001 2.78682 R32 2.71286 -0.00001 -0.00001 0.00000 -0.00001 2.71284 R33 2.64588 0.00001 0.00002 0.00000 0.00002 2.64589 R34 2.64513 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R37 2.64483 0.00001 0.00002 0.00000 0.00002 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63585 0.00001 0.00003 0.00000 0.00003 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61729 0.00000 -0.00001 0.00000 -0.00001 2.61728 R48 2.62744 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61590 0.00000 -0.00001 0.00000 -0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 -0.00001 -0.00002 1.56315 A2 1.86163 0.00001 0.00004 0.00002 0.00007 1.86169 A3 1.91279 0.00000 0.00001 -0.00001 0.00000 1.91279 A4 2.11193 0.00000 0.00002 -0.00002 0.00000 2.11193 A5 2.25655 -0.00001 -0.00003 0.00002 -0.00001 2.25653 A6 1.78806 0.00001 0.00001 0.00000 0.00001 1.78807 A7 1.78565 -0.00001 -0.00002 0.00000 -0.00003 1.78562 A8 1.95796 -0.00001 -0.00003 0.00000 -0.00003 1.95793 A9 2.00928 0.00000 0.00000 0.00001 0.00000 2.00929 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00001 0.00001 1.92899 A13 2.14431 0.00000 0.00002 -0.00001 0.00001 2.14432 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95455 0.00000 0.00001 0.00002 0.00003 1.95458 A16 1.90158 -0.00001 -0.00005 0.00000 -0.00004 1.90153 A17 1.85949 0.00000 -0.00002 -0.00002 -0.00003 1.85945 A18 1.93086 0.00001 0.00006 0.00000 0.00006 1.93092 A19 1.91784 0.00000 0.00002 0.00000 0.00001 1.91786 A20 1.89741 0.00000 -0.00003 0.00000 -0.00003 1.89738 A21 1.91398 0.00000 0.00001 0.00001 0.00001 1.91400 A22 1.92937 0.00000 0.00004 -0.00001 0.00002 1.92939 A23 1.86929 -0.00001 -0.00005 -0.00001 -0.00006 1.86923 A24 1.91531 -0.00001 -0.00002 -0.00001 -0.00003 1.91528 A25 1.90795 0.00000 -0.00002 0.00002 -0.00001 1.90794 A26 1.92736 0.00000 0.00005 0.00000 0.00006 1.92741 A27 1.94384 0.00000 -0.00004 -0.00001 -0.00005 1.94379 A28 1.92670 0.00000 0.00001 -0.00002 -0.00001 1.92669 A29 1.88494 0.00000 -0.00004 0.00000 -0.00004 1.88490 A30 1.91492 0.00000 0.00002 0.00002 0.00004 1.91496 A31 1.90242 0.00000 0.00006 0.00000 0.00006 1.90247 A32 1.88985 0.00000 -0.00001 0.00001 -0.00001 1.88984 A33 1.92253 -0.00001 -0.00011 0.00001 -0.00010 1.92243 A34 1.92574 0.00000 0.00003 -0.00001 0.00002 1.92576 A35 1.92859 0.00001 0.00006 -0.00001 0.00005 1.92864 A36 1.89886 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89638 0.00000 -0.00001 0.00000 -0.00001 1.89638 A38 1.89101 0.00000 0.00002 0.00000 0.00002 1.89103 A39 1.98466 0.00001 0.00002 0.00000 0.00002 1.98467 A40 2.14569 0.00000 -0.00002 0.00000 -0.00002 2.14566 A41 2.15276 0.00000 0.00001 0.00000 0.00001 2.15276 A42 1.92597 0.00000 0.00001 0.00001 0.00001 1.92598 A43 2.11009 0.00000 -0.00001 -0.00001 -0.00002 2.11007 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24692 A45 1.99292 0.00001 0.00002 0.00000 0.00001 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20850 0.00000 -0.00002 0.00001 -0.00002 2.20848 A48 2.11349 0.00000 -0.00001 0.00001 0.00000 2.11349 A49 2.09045 -0.00001 -0.00001 0.00000 -0.00002 2.09043 A50 2.07925 0.00001 0.00002 -0.00001 0.00002 2.07926 A51 2.10641 -0.00001 -0.00002 0.00000 -0.00002 2.10639 A52 2.10004 0.00001 0.00002 0.00001 0.00003 2.10007 A53 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 A54 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A57 2.09189 0.00000 -0.00002 0.00000 -0.00002 2.09188 A58 2.09325 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09803 0.00001 0.00003 0.00000 0.00003 2.09806 A60 2.08826 0.00000 -0.00002 0.00000 -0.00002 2.08823 A61 2.09523 0.00000 0.00003 0.00000 0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00001 2.10624 A64 2.08502 0.00000 0.00003 0.00000 0.00003 2.08504 A65 2.09191 0.00000 -0.00003 0.00000 -0.00003 2.09188 A66 2.09902 -0.00001 -0.00002 0.00000 -0.00002 2.09900 A67 2.13983 0.00001 0.00002 0.00000 0.00002 2.13985 A68 2.04391 0.00000 -0.00001 0.00000 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06930 0.00000 -0.00002 0.00000 -0.00002 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13793 0.00000 0.00002 0.00000 0.00001 2.13795 A75 2.06228 0.00000 -0.00001 0.00000 -0.00001 2.06227 A76 2.10201 0.00000 0.00001 -0.00001 0.00001 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 -0.00001 2.08314 A81 2.08394 0.00000 0.00001 0.00000 0.00001 2.08395 A82 2.05155 0.00000 -0.00001 0.00000 -0.00001 2.05155 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14121 0.00000 -0.00001 -0.00001 -0.00002 3.14119 A85 3.14229 0.00000 -0.00004 0.00002 -0.00002 3.14227 D1 0.00003 0.00000 0.00010 -0.00001 0.00009 0.00012 D2 3.12776 0.00000 0.00010 0.00006 0.00016 3.12792 D3 0.00812 0.00000 0.00001 0.00001 0.00002 0.00814 D4 -3.11276 0.00000 0.00004 0.00002 0.00006 -3.11270 D5 1.25631 0.00000 -0.00001 0.00002 0.00001 1.25632 D6 -0.85775 0.00000 -0.00001 0.00003 0.00002 -0.85773 D7 -2.95829 0.00000 -0.00007 0.00004 -0.00003 -2.95832 D8 0.00542 -0.00001 -0.00010 0.00001 -0.00009 0.00533 D9 3.08626 -0.00001 -0.00012 -0.00004 -0.00016 3.08610 D10 -0.00657 0.00001 0.00010 -0.00001 0.00009 -0.00648 D11 -3.14109 0.00000 -0.00004 0.00002 -0.00003 -3.14111 D12 -3.08088 0.00000 0.00012 0.00005 0.00018 -3.08070 D13 0.06779 0.00000 -0.00002 0.00008 0.00006 0.06785 D14 -1.58716 0.00000 -0.00008 -0.00007 -0.00015 -1.58731 D15 2.55432 -0.00001 -0.00013 -0.00009 -0.00022 2.55410 D16 0.51018 0.00000 -0.00006 -0.00008 -0.00014 0.51004 D17 1.48047 0.00000 -0.00010 -0.00014 -0.00025 1.48022 D18 -0.66124 0.00000 -0.00015 -0.00016 -0.00031 -0.66155 D19 -2.70538 0.00000 -0.00009 -0.00015 -0.00023 -2.70561 D20 -0.00272 0.00000 0.00007 -0.00001 0.00005 -0.00266 D21 3.13197 0.00000 0.00005 0.00000 0.00005 3.13202 D22 -0.00104 0.00000 -0.00001 0.00001 0.00000 -0.00104 D23 -3.13559 0.00000 0.00001 -0.00001 0.00000 -3.13559 D24 0.00451 0.00000 -0.00005 0.00000 -0.00005 0.00446 D25 3.13870 0.00000 0.00009 -0.00002 0.00007 3.13877 D26 -0.00819 -0.00001 -0.00018 0.00000 -0.00018 -0.00836 D27 -3.13585 -0.00001 -0.00018 -0.00007 -0.00025 -3.13610 D28 0.01485 0.00001 0.00019 0.00001 0.00020 0.01505 D29 -3.13660 0.00000 0.00002 -0.00002 0.00000 -3.13660 D30 0.94812 0.00000 -0.00021 0.00004 -0.00017 0.94794 D31 3.07063 0.00000 -0.00017 0.00002 -0.00015 3.07048 D32 -1.09637 0.00000 -0.00014 0.00003 -0.00010 -1.09648 D33 3.07311 0.00000 -0.00022 0.00006 -0.00017 3.07295 D34 -1.08756 0.00000 -0.00019 0.00004 -0.00015 -1.08770 D35 1.02862 0.00000 -0.00015 0.00005 -0.00010 1.02853 D36 -1.11484 0.00000 -0.00021 0.00005 -0.00016 -1.11500 D37 1.00767 0.00000 -0.00017 0.00003 -0.00014 1.00754 D38 3.12386 0.00000 -0.00013 0.00004 -0.00009 3.12377 D39 -1.04008 0.00000 -0.00013 0.00005 -0.00008 -1.04017 D40 1.09167 0.00000 -0.00012 0.00006 -0.00007 1.09160 D41 -3.12845 0.00000 -0.00015 0.00005 -0.00010 -3.12855 D42 3.12983 0.00000 -0.00014 0.00005 -0.00010 3.12974 D43 -1.02160 0.00000 -0.00014 0.00006 -0.00008 -1.02168 D44 1.04147 0.00000 -0.00017 0.00005 -0.00012 1.04135 D45 1.02537 0.00000 -0.00014 0.00003 -0.00011 1.02526 D46 -3.12607 0.00000 -0.00013 0.00004 -0.00009 -3.12616 D47 -1.06300 0.00000 -0.00016 0.00003 -0.00013 -1.06312 D48 -0.02936 0.00000 -0.00038 -0.00001 -0.00039 -0.02975 D49 -3.13887 0.00000 -0.00001 0.00001 0.00000 -3.13887 D50 2.04313 0.00000 -0.00041 0.00000 -0.00041 2.04272 D51 -1.06638 0.00000 -0.00004 0.00003 -0.00002 -1.06639 D52 -2.13119 -0.00001 -0.00042 0.00000 -0.00042 -2.13161 D53 1.04248 0.00000 -0.00005 0.00003 -0.00002 1.04246 D54 1.00642 0.00000 -0.00029 0.00005 -0.00024 1.00618 D55 3.10320 0.00000 -0.00032 0.00005 -0.00027 3.10292 D56 -1.08910 0.00000 -0.00024 0.00004 -0.00020 -1.08930 D57 -1.13212 0.00000 -0.00029 0.00006 -0.00023 -1.13235 D58 0.96466 0.00000 -0.00033 0.00007 -0.00026 0.96439 D59 3.05554 0.00000 -0.00024 0.00006 -0.00019 3.05536 D60 3.08439 0.00000 -0.00032 0.00004 -0.00028 3.08411 D61 -1.10202 0.00000 -0.00036 0.00005 -0.00031 -1.10233 D62 0.98887 0.00000 -0.00027 0.00004 -0.00024 0.98863 D63 2.36887 0.00000 0.00027 -0.00032 -0.00005 2.36882 D64 -0.78791 0.00000 0.00028 -0.00025 0.00003 -0.78788 D65 -1.76563 0.00000 0.00024 -0.00033 -0.00009 -1.76572 D66 1.36077 0.00000 0.00025 -0.00026 -0.00001 1.36077 D67 0.30881 0.00000 0.00032 -0.00031 0.00000 0.30881 D68 -2.84797 0.00000 0.00032 -0.00024 0.00008 -2.84789 D69 -0.01453 0.00000 -0.00011 -0.00001 -0.00013 -0.01466 D70 3.13777 0.00000 0.00007 0.00002 0.00009 3.13786 D71 3.10427 0.00000 -0.00015 -0.00002 -0.00017 3.10410 D72 -0.02661 0.00000 0.00003 0.00001 0.00004 -0.02657 D73 2.83219 0.00000 0.00000 0.00022 0.00022 2.83241 D74 -0.30741 0.00000 0.00003 0.00021 0.00024 -0.30718 D75 -0.32060 0.00000 -0.00019 0.00019 0.00000 -0.32060 D76 2.82298 0.00000 -0.00016 0.00017 0.00001 2.82300 D77 3.13220 0.00000 -0.00009 -0.00002 -0.00011 3.13209 D78 -0.02832 0.00000 -0.00001 -0.00001 -0.00002 -0.02834 D79 -0.01137 0.00000 -0.00012 -0.00001 -0.00012 -0.01149 D80 3.11130 0.00000 -0.00004 0.00000 -0.00004 3.11126 D81 -3.13580 0.00000 0.00006 0.00002 0.00008 -3.13572 D82 -0.00046 0.00000 0.00008 0.00002 0.00010 -0.00035 D83 0.00774 0.00000 0.00009 0.00001 0.00009 0.00783 D84 -3.14010 0.00000 0.00011 0.00001 0.00011 -3.13998 D85 0.00722 0.00000 0.00005 0.00000 0.00005 0.00727 D86 3.13909 0.00000 0.00004 0.00000 0.00003 3.13912 D87 -3.11569 0.00000 -0.00003 -0.00001 -0.00004 -3.11573 D88 0.01617 0.00000 -0.00004 -0.00001 -0.00005 0.01612 D89 3.13823 0.00000 0.00013 0.00001 0.00014 3.13837 D90 0.00064 0.00000 0.00005 0.00001 0.00006 0.00070 D91 0.00635 0.00000 0.00014 0.00001 0.00015 0.00650 D92 -3.13125 0.00000 0.00006 0.00001 0.00007 -3.13118 D93 3.14138 0.00000 -0.00016 -0.00001 -0.00017 3.14121 D94 0.00273 0.00000 -0.00012 -0.00001 -0.00012 0.00260 D95 -0.00421 0.00000 -0.00008 -0.00001 -0.00009 -0.00430 D96 3.14032 0.00000 -0.00004 0.00000 -0.00004 3.14028 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13536 0.00000 -0.00001 0.00000 -0.00001 -3.13538 D99 3.13860 0.00000 -0.00003 0.00000 -0.00003 3.13857 D100 0.00328 0.00000 -0.00005 0.00000 -0.00005 0.00323 D101 -3.10962 0.00000 0.00033 0.00003 0.00036 -3.10926 D102 0.02650 0.00000 0.00020 0.00002 0.00022 0.02671 D103 0.00161 0.00000 -0.00002 0.00001 -0.00002 0.00160 D104 3.13773 0.00000 -0.00015 0.00000 -0.00016 3.13757 D105 -0.02246 0.00000 -0.00024 -0.00002 -0.00026 -0.02272 D106 3.10850 0.00000 -0.00032 -0.00003 -0.00036 3.10815 D107 -3.13293 0.00000 0.00012 0.00000 0.00013 -3.13280 D108 -0.00196 0.00000 0.00004 -0.00001 0.00003 -0.00193 D109 3.13956 0.00000 -0.00012 -0.00001 -0.00013 3.13942 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00348 0.00000 0.00001 0.00000 0.00001 0.00349 D112 -3.13629 0.00000 0.00012 0.00001 0.00013 -3.13615 D113 -3.14071 0.00000 0.00014 0.00001 0.00015 -3.14056 D114 0.00027 0.00000 0.00003 0.00000 0.00004 0.00031 D115 -0.00095 0.00000 0.00002 0.00000 0.00002 -0.00092 D116 3.14004 0.00000 -0.00008 -0.00001 -0.00009 3.13995 D117 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 D118 3.14129 0.00000 -0.00010 -0.00001 -0.00011 3.14117 D119 -3.14034 0.00000 0.00009 0.00001 0.00010 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13199 0.00000 -0.00011 -0.00001 -0.00011 3.13188 D122 0.00084 0.00000 -0.00002 0.00001 -0.00001 0.00083 D123 -0.00868 0.00000 -0.00002 0.00000 -0.00002 -0.00870 D124 -3.13983 0.00000 0.00007 0.00002 0.00008 -3.13975 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001612 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-2.645382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992497 7.928060 6.675837 2 9 0 -2.010744 10.811407 2.836187 3 9 0 2.407229 9.474705 -0.004158 4 8 0 1.072969 8.393871 4.466385 5 7 0 1.118683 11.166380 5.086124 6 7 0 2.147899 10.903008 5.922784 7 7 0 2.708172 12.540903 4.467573 8 7 0 -0.510838 7.358448 6.485690 9 7 0 3.788218 4.282639 11.980706 10 6 0 3.072047 11.751793 5.513041 11 6 0 1.473151 12.138096 4.227183 12 6 0 -0.104836 10.395566 5.143689 13 6 0 -0.064913 9.168897 4.191173 14 6 0 -1.364941 8.318275 4.370705 15 6 0 -1.372238 7.102670 3.432624 16 6 0 -1.498472 7.858805 5.799126 17 6 0 -2.208825 7.237105 8.039902 18 6 0 -0.890484 7.008393 7.765017 19 6 0 2.997232 4.745523 11.269985 20 6 0 0.110100 6.430820 8.681555 21 6 0 -0.108048 6.400812 10.064278 22 6 0 0.832877 5.845963 10.916737 23 6 0 2.017452 5.317910 10.390621 24 6 0 2.251271 5.350538 9.011650 25 6 0 1.300972 5.904210 8.167976 26 6 0 0.060032 9.653216 2.749243 27 6 0 1.185317 9.327939 1.994032 28 6 0 1.309332 9.803254 0.698690 29 6 0 0.347742 10.603608 0.104540 30 6 0 -0.780547 10.934411 0.846649 31 6 0 -0.902851 10.458270 2.140685 32 1 0 4.040762 11.807989 5.988969 33 1 0 0.809142 12.516239 3.463263 34 1 0 0.910349 7.951798 5.318835 35 1 0 -2.220206 8.955079 4.134306 36 1 0 -2.757148 7.023794 8.945285 37 1 0 -1.011085 6.828687 10.485540 38 1 0 0.658490 5.828153 11.986347 39 1 0 3.170170 4.941915 8.607093 40 1 0 1.476012 5.926021 7.098861 41 1 0 1.959765 8.708981 2.426525 42 1 0 0.479602 10.958100 -0.910442 43 1 0 -1.564802 11.557400 0.433617 44 1 0 -0.944928 11.045836 4.897788 45 1 0 -0.212282 10.060423 6.175683 46 1 0 -0.491832 6.482562 3.613696 47 1 0 -2.267787 6.499758 3.599412 48 1 0 -1.364050 7.424776 2.388949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901066 0.000000 3 F 8.727628 5.419670 0.000000 4 O 4.650448 4.243974 4.788967 0.000000 5 N 5.469525 3.870599 5.516619 2.841297 0.000000 6 N 5.986742 5.179748 6.102126 3.093920 1.352276 7 N 7.658484 5.284009 5.430332 4.457775 2.190524 8 N 2.553281 5.243236 7.423732 2.767334 4.372010 9 N 9.349269 12.644169 13.133988 8.985534 10.101859 10 C 7.263038 5.821052 6.005547 4.045670 2.083410 11 C 6.607747 3.979007 5.086295 3.773140 1.344492 12 C 4.095687 3.021585 5.801619 2.419245 1.447227 13 C 4.035341 2.884456 4.879120 1.403988 2.488328 14 C 2.848656 2.997919 5.891182 2.440958 3.846026 15 C 3.718191 3.810270 5.632263 2.952100 5.045046 16 C 1.733646 4.214178 7.179397 2.945302 4.277608 17 C 1.718206 6.316132 9.540530 4.987816 5.936019 18 C 2.539795 6.325446 8.793048 4.081136 5.338734 19 C 8.192166 11.532724 12.240080 7.956268 9.110240 20 C 3.986319 7.606303 9.485971 4.748509 6.030745 21 C 4.704685 8.678646 10.823531 6.058340 6.999822 22 C 6.078968 9.901369 11.615175 6.939490 7.898390 23 C 6.761071 10.172234 11.201887 6.741673 7.946702 24 C 6.292594 9.280206 9.915537 5.595508 7.107498 25 C 4.975573 7.967184 8.986434 4.466785 6.100940 26 C 5.264241 2.374254 3.622488 2.358085 2.978493 27 C 6.429081 3.622804 2.346779 2.645304 3.597963 28 C 7.599235 4.075312 1.344366 4.029610 4.598265 29 C 7.842047 3.614904 2.351111 4.943135 5.072203 30 C 6.921727 2.342386 3.607844 4.795034 4.651240 31 C 5.597874 1.354938 4.065019 3.684357 3.641927 32 H 8.061784 6.895937 6.635527 4.773076 3.124954 33 H 6.769378 3.354316 4.881375 4.250855 2.133450 34 H 4.132097 4.782644 5.735341 0.973932 3.229720 35 H 2.847908 2.274850 6.229771 3.357116 4.116307 36 H 2.454278 7.226632 10.619335 6.050409 6.861210 37 H 4.432657 8.681819 11.345485 6.559215 7.246046 38 H 6.777967 10.755606 12.654155 7.956414 8.736219 39 H 7.115144 9.726056 9.761245 5.784437 7.439744 40 H 4.914741 7.361716 7.994573 3.630793 5.624959 41 H 6.572016 4.511426 2.587427 2.246493 3.717485 42 H 8.876275 4.501175 2.595681 5.986453 6.034121 43 H 7.360417 2.554939 4.506251 5.764457 5.385147 44 H 4.132134 2.332621 6.142840 3.360199 2.075691 45 H 3.539311 3.866611 6.737606 2.711266 2.044932 46 H 4.209453 4.653011 5.517821 2.613194 5.167199 47 H 3.468377 4.386217 6.609977 3.936998 5.954481 48 H 4.613301 3.476709 4.914439 3.345736 5.238160 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466504 6.425937 0.000000 9 N 9.122409 11.216621 7.624807 0.000000 10 C 1.319991 1.359450 5.751922 9.906152 0.000000 11 C 2.203586 1.321105 5.646424 11.277627 2.087853 12 C 2.437069 3.601752 3.345130 9.963361 3.473955 13 C 3.301841 4.374565 2.956583 9.969903 4.273080 14 C 4.629238 5.867727 2.474656 10.037605 5.725456 15 C 5.747593 6.877153 3.182553 10.375577 6.759745 16 C 4.751683 6.433578 1.302746 8.885381 6.010562 17 C 6.074708 8.066515 2.305094 7.760370 7.392905 18 C 5.271966 7.377813 1.379618 6.862363 6.578214 19 C 8.199301 10.350087 6.482546 1.159761 9.068396 20 C 5.635947 7.863887 2.463306 5.387730 6.864791 21 C 6.520048 8.772395 3.726338 4.831174 7.711015 22 C 7.227901 9.483178 4.871074 3.508568 8.312198 23 C 7.153453 9.366494 5.079816 2.595336 8.142346 24 C 6.354660 8.518142 4.247520 3.509688 7.340981 25 C 5.544921 7.727799 2.868370 4.832473 6.661803 26 C 3.999066 4.278322 4.421865 11.312045 4.595089 27 C 4.340795 4.331354 5.189492 11.487549 4.671001 28 C 5.404055 4.863738 6.540602 12.802576 5.484702 29 C 6.097718 5.325486 7.210222 13.886498 6.163770 30 C 5.860369 5.278548 6.682742 13.750888 6.106211 31 C 4.879461 4.774018 5.351789 12.528789 5.370829 32 H 2.099119 2.151187 6.384529 9.622659 1.080774 33 H 3.231721 2.148385 6.122109 12.215313 3.147492 34 H 3.256674 5.001669 1.932198 8.131752 4.376142 35 H 5.106214 6.103942 3.316651 10.931553 6.142513 36 H 6.945740 8.964269 3.347761 7.718130 8.253108 37 H 6.884621 9.092756 4.065672 5.634820 8.101524 38 H 8.046073 10.285629 5.828066 3.490536 9.100465 39 H 6.617037 8.665661 4.887720 3.492548 7.480456 40 H 5.158003 7.224857 2.524955 5.646186 6.245140 41 H 4.131946 4.405634 4.940105 10.687287 4.474646 42 H 7.034147 6.032813 8.285001 14.889272 6.972221 43 H 6.659079 5.958052 7.441077 14.659885 6.880313 44 H 3.261380 3.970573 4.038156 10.877097 4.124682 45 H 2.518802 4.195172 2.736040 9.115102 3.753218 46 H 5.642730 6.904536 3.002646 9.652220 6.638791 47 H 6.654694 7.874598 3.486376 10.575297 7.730438 48 H 6.076173 6.861372 4.185172 11.332286 6.939884 11 12 13 14 15 11 C 0.000000 12 C 2.523180 0.000000 13 C 3.344111 1.553576 0.000000 14 C 4.760924 2.549609 1.563926 0.000000 15 C 5.838071 3.921379 2.560037 1.535495 0.000000 16 C 5.441864 2.967655 2.521298 1.506429 2.487570 17 C 7.218967 4.773961 4.810498 3.917151 4.684545 18 C 6.664600 4.354486 4.256960 3.669094 4.360115 19 C 10.323469 8.892543 8.891149 8.910284 9.277534 20 C 7.366976 5.318073 5.262245 4.931699 5.495451 21 C 8.335964 6.338002 6.492881 6.137850 6.787460 22 C 9.206032 7.409878 7.555205 7.334389 7.902772 23 C 9.208646 7.603749 7.589433 7.528755 7.942864 24 C 8.340716 6.779726 6.571269 6.589599 6.879340 25 C 7.377048 5.594184 5.323418 5.230111 5.568295 26 C 3.218049 2.512297 1.526217 2.538062 3.003946 27 C 3.600944 3.567164 2.532943 3.629299 3.682723 28 C 4.234216 4.701991 3.806363 4.779184 4.685975 29 C 4.540637 5.063707 4.350776 5.133829 5.127479 30 C 4.237455 4.383091 3.849028 4.427715 4.660429 31 C 3.580597 3.107859 2.563030 3.125076 3.626221 32 H 3.131372 4.460428 5.201292 6.634645 7.614164 33 H 1.080496 2.855948 3.535325 4.813833 5.836616 34 H 4.362744 2.652033 1.924600 2.492027 3.080424 35 H 4.876587 2.751117 2.166619 1.092191 2.154722 36 H 8.143218 5.731993 5.869512 4.953857 5.684508 37 H 8.574864 6.486855 6.781657 6.303593 7.067469 38 H 10.034126 8.262318 8.511675 8.263957 8.883379 39 H 8.593516 7.243145 6.916176 7.064985 7.216471 40 H 6.843714 5.128218 4.620102 4.608332 4.789397 41 H 3.903587 3.806590 2.724854 3.871196 3.833368 42 H 5.364207 6.108233 5.433620 6.185591 6.095562 43 H 4.894640 5.066175 4.698281 5.102210 5.373615 44 H 2.736759 1.090446 2.190122 2.809594 4.228222 45 H 3.309692 1.090356 2.180554 2.760733 4.197401 46 H 6.018520 4.219270 2.780671 2.169152 1.091986 47 H 6.795555 4.715980 3.511002 2.171871 1.092396 48 H 5.800362 4.242618 2.824488 2.173868 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226562 1.365978 0.000000 19 C 7.735255 6.613959 5.702606 0.000000 20 C 3.596532 2.537564 1.474720 4.227970 0.000000 21 C 4.717048 3.034921 2.503589 3.719741 1.400147 22 C 5.972995 4.411736 3.775521 2.453606 2.420848 23 C 6.316620 5.202942 4.267038 1.435576 2.792394 24 C 5.538257 4.939220 3.764731 2.454094 2.420865 25 C 4.155572 3.756553 2.486780 3.720526 1.399735 26 C 3.866605 6.243106 5.749483 10.262340 6.751197 27 C 4.882603 7.241846 6.556944 10.503564 7.366976 28 C 6.138330 8.535570 7.910968 11.839845 8.748577 29 C 6.585648 8.991071 8.552291 12.884258 9.541164 30 C 5.873823 8.212974 7.955471 12.697239 9.080822 31 C 4.527270 6.847060 6.598099 11.453830 7.747864 32 H 6.805528 8.009784 7.106874 8.880118 7.184293 33 H 5.698511 7.610716 7.192370 11.230167 8.046834 34 H 2.457997 4.200505 3.180695 7.074706 3.776461 35 H 2.119986 4.266760 4.328950 9.790808 5.699094 36 H 3.489961 1.079758 2.208552 6.611175 2.939776 37 H 4.822983 2.753640 2.729117 4.584924 2.160953 38 H 6.859864 5.077507 4.648862 2.674879 3.403761 39 H 6.179737 5.875645 4.633394 2.675719 3.403882 40 H 3.777899 4.022752 2.686187 4.594122 2.150688 41 H 4.904757 7.145178 6.286129 9.746390 6.909173 42 H 7.650929 10.058932 9.630209 13.903142 10.613161 43 H 6.517108 8.771276 8.654340 13.588255 9.854724 44 H 3.357975 5.096739 4.952264 9.789763 6.060392 45 H 2.577442 3.928438 3.507254 8.031255 4.422368 46 H 2.771907 4.807151 4.203438 8.591253 5.103743 47 H 2.697701 4.501678 4.416779 9.467600 5.611352 48 H 3.440314 5.716830 5.412925 10.250462 6.538957 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399591 0.000000 24 C 2.788815 2.426241 1.399034 0.000000 25 C 2.414107 2.788942 2.407746 1.386148 0.000000 26 C 8.007253 9.044359 9.000945 7.907737 6.705046 27 C 8.681574 9.584520 9.342134 8.136519 7.060657 28 C 10.064781 10.967938 10.702956 9.477302 8.425725 29 C 10.819778 11.822612 11.684604 10.514503 9.381470 30 C 10.294195 11.397461 11.421965 10.345956 9.123457 31 C 8.937449 10.065049 10.149527 9.124011 7.869214 32 H 7.940927 8.373719 8.098731 7.351024 6.863609 33 H 9.045057 10.002370 10.063012 9.176688 8.129892 34 H 5.095284 5.981393 5.821173 4.711848 3.530271 35 H 6.793383 8.061593 8.386192 7.534939 6.162547 36 H 2.942445 4.261712 5.272176 5.280952 4.280890 37 H 1.084442 2.133512 3.385778 3.873015 3.401672 38 H 2.147061 1.083879 2.157190 3.407915 3.872793 39 H 3.872788 3.408035 2.156642 1.083981 2.147728 40 H 3.395345 3.872495 3.390964 2.142655 1.083569 41 H 8.242497 9.030529 8.656183 7.397837 6.423784 42 H 11.897843 12.889566 12.723629 11.533927 10.422769 43 H 11.020987 12.176419 12.284368 11.254786 9.999576 44 H 6.997802 8.150278 8.470894 7.718548 6.494191 45 H 5.340860 6.428968 6.725239 6.024519 4.851111 46 H 6.462505 7.449465 7.319810 6.159870 4.928499 47 H 6.816799 7.974009 8.116684 7.143873 5.827735 48 H 7.844534 8.946637 8.938691 7.825164 6.543059 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405832 1.385358 0.000000 29 C 2.824974 2.428795 1.385003 0.000000 30 C 2.442929 2.786012 2.380967 1.390394 0.000000 31 C 1.394847 2.378991 2.720689 2.393949 1.384268 32 H 5.566424 5.501249 6.282255 7.050917 7.102930 33 H 3.044321 3.530638 3.905552 3.892566 3.446152 34 H 3.196977 3.608834 4.993277 5.876860 5.635206 35 H 2.757767 4.039478 4.998049 5.054802 4.098666 36 H 7.296664 8.316972 9.605623 10.030662 9.208028 37 H 8.305152 9.120095 10.488795 11.129313 10.479424 38 H 10.015655 10.600585 11.984833 12.809328 12.338459 39 H 8.135337 8.179818 9.467744 10.597843 10.570840 40 H 5.900522 6.141402 7.484845 8.489602 8.322631 41 H 2.145859 1.081632 2.146139 3.402917 3.867539 42 H 3.907948 3.404619 2.147423 1.083162 2.162385 43 H 3.410004 3.868921 3.377563 2.162368 1.083405 44 H 2.750560 3.990102 4.925254 4.984154 4.056003 45 H 3.461280 4.469454 5.690246 6.121066 5.430044 46 H 3.332398 3.678629 4.771630 5.477415 5.249654 47 H 4.010714 4.743393 5.667720 5.991386 5.427313 48 H 2.669039 3.205816 3.957411 4.272438 3.877719 31 32 33 34 35 31 C 0.000000 32 H 6.408614 0.000000 33 H 2.985862 4.162232 0.000000 34 H 4.435169 5.011863 4.928235 0.000000 35 H 2.823036 7.125909 4.723252 3.494288 0.000000 36 H 7.844528 8.822693 8.540371 5.240503 5.211880 37 H 9.100670 8.398437 9.218126 5.625667 6.806004 38 H 10.991489 9.119580 10.834950 7.002073 8.928556 39 H 9.425184 7.399694 9.455359 4.997883 8.072636 40 H 7.126274 6.512093 7.556008 2.755403 5.623682 41 H 3.366940 5.159981 4.110227 3.168604 4.522083 42 H 3.386796 7.810637 4.654642 6.930172 6.062222 43 H 2.135497 7.896017 3.966578 6.556835 4.571294 44 H 2.819330 5.160296 2.701242 3.632135 2.565249 45 H 4.112952 4.601872 3.798889 2.537871 3.069326 46 H 4.259689 7.385560 6.174173 2.651842 3.061315 47 H 4.434044 8.584002 6.758999 3.894276 2.513359 48 H 3.078380 7.834839 5.639141 3.746315 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.336490 0.000000 38 H 4.726965 2.457839 0.000000 39 H 6.291398 4.956952 4.302710 0.000000 40 H 4.747002 4.297680 4.956354 2.472529 0.000000 41 H 8.220909 8.792563 10.068897 7.338616 5.459817 42 H 11.094624 12.212396 13.880761 11.576576 9.511235 43 H 9.717189 11.122432 13.085598 11.532143 9.240371 44 H 5.986919 7.000836 8.946667 8.243230 6.076034 45 H 4.834062 5.445831 7.241145 6.599384 4.560250 46 H 5.818112 6.900120 8.476602 6.381055 4.040856 47 H 5.393741 7.007585 8.908133 7.554808 5.156680 48 H 6.714690 8.126174 9.937300 8.086351 5.700482 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472726 5.981013 4.535941 0.000000 45 H 4.538763 7.176189 6.086178 1.772237 0.000000 46 H 3.518045 6.437542 6.084254 4.762107 4.409423 47 H 4.912079 6.911132 6.008010 4.909436 4.851866 48 H 3.563473 5.173916 4.576266 4.425158 4.755267 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320525 0.0729781 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5128205506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4703658256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000347 0.000024 -0.000098 Rot= 1.000000 -0.000003 0.000005 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2952 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 6 cycles NFock= 6 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 0.000002397 0.000000183 -0.000001376 2 9 0.000000254 0.000001616 0.000001343 3 9 -0.000001560 -0.000000524 -0.000000875 4 8 0.000000458 0.000002423 -0.000000018 5 7 0.000007183 -0.000003425 -0.000000263 6 7 -0.000001867 -0.000000057 -0.000001341 7 7 0.000000494 -0.000001431 0.000001225 8 7 0.000002740 0.000002109 0.000001571 9 7 0.000002414 -0.000003548 0.000000153 10 6 0.000004961 -0.000002005 -0.000001273 11 6 -0.000004546 0.000000015 0.000000078 12 6 0.000000194 0.000003217 0.000001228 13 6 0.000000601 -0.000004013 0.000001430 14 6 0.000003514 0.000005202 0.000001837 15 6 -0.000004582 -0.000000781 -0.000000439 16 6 -0.000006442 0.000002086 0.000000635 17 6 -0.000000019 0.000000932 0.000002442 18 6 -0.000001487 -0.000001114 -0.000001871 19 6 -0.000002920 -0.000002695 -0.000003636 20 6 0.000000084 -0.000001185 0.000000192 21 6 -0.000000454 0.000000049 0.000002218 22 6 -0.000000724 -0.000000260 -0.000000870 23 6 0.000000498 -0.000001116 -0.000000968 24 6 -0.000001167 -0.000001145 -0.000002271 25 6 0.000001323 -0.000002288 -0.000002079 26 6 0.000001175 0.000001922 -0.000001189 27 6 -0.000001991 0.000000093 0.000001636 28 6 -0.000001211 0.000000895 -0.000000105 29 6 0.000000002 0.000001370 -0.000000754 30 6 -0.000000792 0.000000833 0.000002377 31 6 0.000000731 0.000002104 -0.000000747 32 1 0.000002963 -0.000002008 0.000000047 33 1 0.000003389 -0.000000651 0.000000719 34 1 -0.000002016 -0.000000730 0.000000985 35 1 -0.000000210 0.000002108 0.000001590 36 1 0.000001114 0.000001322 0.000001098 37 1 0.000000793 0.000000066 -0.000000422 38 1 0.000000366 -0.000001452 -0.000000366 39 1 -0.000000454 -0.000002200 -0.000002019 40 1 -0.000000747 -0.000001183 -0.000000667 41 1 -0.000001005 -0.000000096 -0.000000503 42 1 -0.000001124 0.000001019 0.000000443 43 1 -0.000000246 0.000001758 0.000000738 44 1 0.000001519 -0.000000028 0.000000415 45 1 0.000000712 0.000000019 -0.000000439 46 1 -0.000001111 0.000000897 0.000000123 47 1 -0.000001411 0.000001267 -0.000000058 48 1 -0.000001793 0.000000430 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007183 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003707 RMS 0.000000874 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 DE= -2.39D-08 DEPred=-2.65D-08 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.69D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00141 0.00220 0.00291 0.00331 0.00507 Eigenvalues --- 0.00725 0.00777 0.00905 0.01254 0.01442 Eigenvalues --- 0.01545 0.01650 0.01816 0.01875 0.02018 Eigenvalues --- 0.02020 0.02108 0.02149 0.02160 0.02179 Eigenvalues --- 0.02200 0.02211 0.02217 0.02233 0.02247 Eigenvalues --- 0.02270 0.02322 0.02383 0.02396 0.02468 Eigenvalues --- 0.02572 0.03026 0.03221 0.04041 0.04452 Eigenvalues --- 0.04662 0.04828 0.04989 0.05089 0.05432 Eigenvalues --- 0.05564 0.05674 0.05968 0.06348 0.06919 Eigenvalues --- 0.07926 0.08231 0.08509 0.08766 0.09709 Eigenvalues --- 0.11973 0.13443 0.14008 0.14391 0.14988 Eigenvalues --- 0.15575 0.15657 0.15836 0.15869 0.15922 Eigenvalues --- 0.15980 0.16027 0.16082 0.16539 0.17646 Eigenvalues --- 0.17910 0.18484 0.19325 0.19902 0.21209 Eigenvalues --- 0.21673 0.21826 0.22229 0.22450 0.22923 Eigenvalues --- 0.23046 0.23475 0.23737 0.24263 0.24552 Eigenvalues --- 0.24921 0.25596 0.25772 0.25908 0.27279 Eigenvalues --- 0.28443 0.28701 0.30141 0.30905 0.31627 Eigenvalues --- 0.32620 0.32931 0.33645 0.33794 0.34293 Eigenvalues --- 0.34592 0.34761 0.35024 0.35273 0.35370 Eigenvalues --- 0.35441 0.35490 0.35552 0.35606 0.35659 Eigenvalues --- 0.35709 0.36041 0.36352 0.36686 0.36860 Eigenvalues --- 0.37376 0.38258 0.39632 0.39905 0.41678 Eigenvalues --- 0.42093 0.43390 0.44044 0.44993 0.45262 Eigenvalues --- 0.45707 0.46154 0.46619 0.47040 0.47176 Eigenvalues --- 0.48016 0.48794 0.49042 0.49883 0.50344 Eigenvalues --- 0.52061 0.52289 0.52899 0.54502 0.59940 Eigenvalues --- 0.61350 0.65033 1.26696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-4.98883281D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.84673 0.04216 0.09525 0.01591 -0.00005 Iteration 1 RMS(Cart)= 0.00019030 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 3.27612 0.00000 -0.00001 0.00000 -0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84046 0.00000 0.00000 0.00000 0.00001 1.84047 R7 2.55543 0.00000 0.00000 -0.00001 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 -0.00001 2.54072 R9 2.73486 0.00000 0.00001 -0.00001 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46183 0.00000 0.00000 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 0.00000 -0.00001 -0.00001 2.95538 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90166 0.00000 0.00000 0.00001 0.00002 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86169 0.00000 -0.00001 -0.00002 -0.00003 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11193 0.00000 0.00001 0.00001 0.00001 2.11194 A5 2.25653 0.00000 -0.00001 -0.00001 -0.00002 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15122 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14432 0.00000 0.00000 0.00001 0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 -0.00001 -0.00001 1.95456 A16 1.90153 0.00000 -0.00001 0.00001 0.00000 1.90153 A17 1.85945 0.00000 0.00001 0.00001 0.00002 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92939 0.00000 0.00000 0.00001 0.00002 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00001 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90794 0.00000 0.00000 -0.00001 -0.00001 1.90793 A26 1.92741 0.00000 -0.00001 0.00000 0.00000 1.92741 A27 1.94379 0.00000 0.00000 0.00001 0.00001 1.94381 A28 1.92669 0.00000 0.00000 0.00002 0.00002 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91496 0.00000 0.00000 -0.00002 -0.00002 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88984 0.00000 0.00000 -0.00001 -0.00001 1.88983 A33 1.92243 0.00000 0.00000 -0.00002 -0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00001 0.00001 1.92576 A35 1.92864 0.00000 0.00000 0.00001 0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00001 -0.00001 0.00000 2.14566 A41 2.15276 0.00000 -0.00001 0.00001 0.00000 2.15277 A42 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92598 A43 2.11007 0.00000 0.00000 0.00002 0.00001 2.11008 A44 2.24692 0.00000 0.00000 -0.00001 -0.00001 2.24691 A45 1.99293 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 0.00000 -0.00001 -0.00001 2.20847 A48 2.11349 0.00000 0.00000 -0.00001 -0.00001 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07926 0.00000 0.00000 0.00001 0.00001 2.07927 A51 2.10639 0.00000 0.00000 -0.00001 -0.00001 2.10638 A52 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10007 A53 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 -0.00001 0.00000 2.09324 A59 2.09806 0.00000 0.00000 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3.13757 0.00000 0.00001 -0.00001 0.00000 3.13757 D105 -0.02272 0.00000 0.00001 0.00001 0.00002 -0.02270 D106 3.10815 0.00000 0.00002 0.00002 0.00004 3.10818 D107 -3.13280 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13942 0.00000 0.00001 0.00000 0.00001 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00349 0.00000 0.00000 0.00001 0.00000 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00001 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D119 -3.14024 0.00000 -0.00001 0.00000 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00001 0.00000 0.00001 3.13189 D122 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001227 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-1.649541D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992637 7.927588 6.675673 2 9 0 -2.010698 10.811516 2.836264 3 9 0 2.407145 9.474646 -0.004201 4 8 0 1.072930 8.393801 4.466363 5 7 0 1.118811 11.166258 5.086176 6 7 0 2.148024 10.902783 5.922799 7 7 0 2.708341 12.540758 4.467696 8 7 0 -0.510843 7.358526 6.485687 9 7 0 3.788356 4.283139 11.980825 10 6 0 3.072207 11.751554 5.513096 11 6 0 1.473293 12.138026 4.227305 12 6 0 -0.104768 10.395537 5.143725 13 6 0 -0.064919 9.168883 4.191182 14 6 0 -1.364991 8.318336 4.370702 15 6 0 -1.372420 7.102788 3.432535 16 6 0 -1.498525 7.858750 5.799089 17 6 0 -2.208942 7.236659 8.039740 18 6 0 -0.890532 7.008250 7.764940 19 6 0 2.997323 4.745885 11.270064 20 6 0 0.110090 6.430798 8.681513 21 6 0 -0.108074 6.400862 10.064237 22 6 0 0.832885 5.846134 10.916738 23 6 0 2.017506 5.318142 10.390658 24 6 0 2.251340 5.350702 9.011686 25 6 0 1.301006 5.904248 8.167970 26 6 0 0.060030 9.653243 2.749263 27 6 0 1.185280 9.327927 1.994024 28 6 0 1.309282 9.803247 0.698679 29 6 0 0.347712 10.603643 0.104557 30 6 0 -0.780546 10.934487 0.846699 31 6 0 -0.902832 10.458345 2.140734 32 1 0 4.040935 11.807670 5.989011 33 1 0 0.809294 12.516249 3.463421 34 1 0 0.910298 7.951761 5.318831 35 1 0 -2.220222 8.955216 4.134385 36 1 0 -2.757286 7.023144 8.945061 37 1 0 -1.011147 6.828705 10.485454 38 1 0 0.658489 5.828373 11.986347 39 1 0 3.170276 4.942127 8.607162 40 1 0 1.476053 5.926006 7.098855 41 1 0 1.959711 8.708928 2.426491 42 1 0 0.479555 10.958130 -0.910429 43 1 0 -1.564789 11.557504 0.433686 44 1 0 -0.944809 11.045871 4.897827 45 1 0 -0.212257 10.060375 6.175707 46 1 0 -0.492024 6.482634 3.613507 47 1 0 -2.267980 6.499901 3.599350 48 1 0 -1.364295 7.424951 2.388877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901256 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650510 4.243976 4.788977 0.000000 5 N 5.469870 3.870629 5.516639 2.841265 0.000000 6 N 5.987069 5.179768 6.102135 3.093868 1.352270 7 N 7.658828 5.284049 5.430435 4.457782 2.190519 8 N 2.553278 5.243185 7.423696 2.767273 4.371867 9 N 9.349253 12.644040 13.133939 8.985445 10.101484 10 C 7.263376 5.821085 6.005597 4.045647 2.083408 11 C 6.608088 3.979047 5.086386 3.773150 1.344489 12 C 4.096025 3.021587 5.801629 2.419243 1.447227 13 C 4.035473 2.884459 4.879122 1.403986 2.488320 14 C 2.848650 2.997897 5.891166 2.440964 3.846015 15 C 3.717976 3.810197 5.632226 2.952161 5.045052 16 C 1.733641 4.214200 7.179384 2.945305 4.277651 17 C 1.718208 6.316254 9.540536 4.987854 5.936263 18 C 2.539790 6.325461 8.793027 4.081120 5.338751 19 C 8.192147 11.532611 12.240038 7.956188 9.109910 20 C 3.986313 7.606272 9.485943 4.748467 6.030634 21 C 4.704674 8.678562 10.823489 6.058281 6.999666 22 C 6.078955 9.901264 11.615132 6.939421 7.898159 23 C 6.761054 10.172141 11.201850 6.741600 7.946423 24 C 6.292582 9.280156 9.915514 5.595450 7.107245 25 C 4.975563 7.967167 8.986415 4.466742 6.100770 26 C 5.264348 2.374253 3.622487 2.358092 2.978489 27 C 6.429136 3.622800 2.346781 2.645312 3.597956 28 C 7.599280 4.075309 1.344367 4.029620 4.598283 29 C 7.842115 3.614903 2.351112 4.943146 5.072244 30 C 6.921830 2.342384 3.607844 4.795042 4.651284 31 C 5.598008 1.354938 4.065017 3.684363 3.641952 32 H 8.062113 6.895969 6.635575 4.773050 3.124952 33 H 6.769716 3.354370 4.881484 4.250879 2.133451 34 H 4.132131 4.782630 5.735364 0.973936 3.229643 35 H 2.847945 2.274834 6.229786 3.357119 4.116278 36 H 2.454288 7.226794 10.619345 6.050454 6.861523 37 H 4.432638 8.681705 11.345421 6.559143 7.245915 38 H 6.777956 10.755477 12.654104 7.956340 8.735975 39 H 7.115134 9.726021 9.761234 5.784387 7.439466 40 H 4.914734 7.361747 7.994572 3.630776 5.624832 41 H 6.572046 4.511423 2.587428 2.246500 3.717460 42 H 8.876330 4.501173 2.595685 5.986465 6.034172 43 H 7.360532 2.554938 4.506251 5.764465 5.385206 44 H 4.132556 2.332614 6.142819 3.360194 2.075691 45 H 3.539670 3.866586 6.737627 2.711279 2.044943 46 H 4.209254 4.652923 5.517710 2.613237 5.167192 47 H 3.468023 4.386174 6.609953 3.937036 5.954485 48 H 4.613108 3.476609 4.914451 3.345846 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466338 6.425804 0.000000 9 N 9.121955 11.216141 7.624806 0.000000 10 C 1.319994 1.359450 5.751772 9.905635 0.000000 11 C 2.203585 1.321107 5.646300 11.277227 2.087857 12 C 2.437073 3.601746 3.345025 9.963120 3.473959 13 C 3.301820 4.374582 2.956517 9.969792 4.273079 14 C 4.629216 5.867733 2.474665 10.037618 5.725450 15 C 5.747600 6.877186 3.182681 10.375804 6.759769 16 C 4.751711 6.433625 1.302750 8.885380 6.010600 17 C 6.074953 8.066761 2.305097 7.760350 7.393155 18 C 5.271972 7.377828 1.379618 6.862355 6.578224 19 C 8.198899 10.349674 6.482544 1.159763 9.067947 20 C 5.635808 7.863764 2.463309 5.387722 6.864652 21 C 6.519875 8.772217 3.726307 4.831173 7.710834 22 C 7.227635 9.482904 4.871052 3.508568 8.311912 23 C 7.153112 9.366158 5.079814 2.595337 8.141977 24 C 6.354329 8.517840 4.247550 3.509686 7.340630 25 C 5.544690 7.727605 2.868414 4.832470 6.661568 26 C 3.999050 4.278353 4.421820 11.311949 4.595095 27 C 4.340774 4.331403 5.189452 11.487476 4.671010 28 C 5.404062 4.863827 6.540564 12.802508 5.484744 29 C 6.097749 5.325595 7.210181 13.886416 6.163836 30 C 5.860402 5.278641 6.682696 13.750784 6.106273 31 C 4.879474 4.774072 5.351743 12.528680 5.370862 32 H 2.099123 2.151191 6.384375 9.622069 1.080776 33 H 3.231719 2.148382 6.122006 12.214953 3.147492 34 H 3.256573 5.001628 1.932128 8.131677 4.376073 35 H 5.106173 6.103928 3.316627 10.931511 6.142487 36 H 6.946058 8.964593 3.347761 7.718091 8.253437 37 H 6.884496 9.092610 4.065606 5.634827 8.101392 38 H 8.045804 10.285335 5.828033 3.490537 9.100169 39 H 6.616663 8.665320 4.887768 3.492547 7.480051 40 H 5.157805 7.224712 2.525043 5.646184 6.244945 41 H 4.131904 4.405666 4.940070 10.687229 4.474635 42 H 7.034191 6.032945 8.284960 14.889194 6.972305 43 H 6.659128 5.958159 7.441030 14.659774 6.880392 44 H 3.261388 3.970542 4.038086 10.876868 4.124677 45 H 2.518836 4.195175 2.735915 9.114865 3.753244 46 H 5.642729 6.904552 3.002825 9.652535 6.638803 47 H 6.654688 7.874627 3.486504 10.575555 7.730452 48 H 6.076208 6.861438 4.185289 11.332532 6.939942 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344131 1.553579 0.000000 14 C 4.760930 2.549606 1.563920 0.000000 15 C 5.838096 3.921392 2.560050 1.535504 0.000000 16 C 5.441913 2.967717 2.521317 1.506432 2.487561 17 C 7.219204 4.774196 4.810584 3.917156 4.684445 18 C 6.664618 4.354527 4.256961 3.669099 4.360148 19 C 10.323123 8.892331 8.891051 8.910296 9.277742 20 C 7.366868 5.318013 5.262206 4.931709 5.495560 21 C 8.335799 6.337891 6.492809 6.137824 6.787543 22 C 9.205788 7.409718 7.555118 7.334372 7.902901 23 C 9.208361 7.603570 7.589348 7.528766 7.943050 24 C 8.340469 6.779581 6.571211 6.589646 6.879562 25 C 7.376891 5.594098 5.323385 5.230163 5.568487 26 C 3.218084 2.512292 1.526221 2.538056 3.003930 27 C 3.600994 3.567161 2.532943 3.629292 3.682715 28 C 4.234299 4.701998 3.806366 4.779168 4.685933 29 C 4.540739 5.063720 4.350782 5.133806 5.127404 30 C 4.237546 4.383102 3.849033 4.427688 4.660342 31 C 3.580654 3.107863 2.563035 3.125058 3.626159 32 H 3.131378 4.460435 5.201290 6.634637 7.614190 33 H 1.080493 2.855933 3.535356 4.813849 5.836642 34 H 4.362706 2.651991 1.924584 2.492040 3.080531 35 H 4.876573 2.751079 2.166613 1.092191 2.154728 36 H 8.143527 5.732280 5.869616 4.953864 5.684377 37 H 8.574716 6.486746 6.781566 6.303523 7.067483 38 H 10.033861 8.262143 8.511575 8.263924 8.883492 39 H 8.593246 7.242996 6.916128 7.065057 7.216738 40 H 6.843610 5.128180 4.620108 4.608426 4.789626 41 H 3.903620 3.806585 2.724852 3.871196 3.833393 42 H 5.364324 6.108251 5.433626 6.185564 6.095474 43 H 4.894741 5.066192 4.698286 5.102178 5.373508 44 H 2.736717 1.090444 2.190123 2.809601 4.228219 45 H 3.309680 1.090355 2.180552 2.760714 4.197416 46 H 6.018528 4.219282 2.780658 2.169151 1.091988 47 H 6.795580 4.715990 3.511013 2.171884 1.092395 48 H 5.800414 4.242638 2.824532 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735253 6.613935 5.702596 0.000000 20 C 3.596534 2.537557 1.474720 4.227959 0.000000 21 C 4.717020 3.034929 2.503583 3.719739 1.400149 22 C 5.972975 4.411733 3.775514 2.453605 2.420845 23 C 6.316619 5.202921 4.267030 1.435574 2.792385 24 C 5.538283 4.939193 3.764731 2.454091 2.420862 25 C 4.155605 3.756528 2.486783 3.720522 1.399737 26 C 3.866618 6.243177 5.749485 10.262256 6.751167 27 C 4.882603 7.241880 6.556933 10.503501 7.366947 28 C 6.138324 8.535598 7.910956 11.839787 8.748549 29 C 6.585644 8.991116 8.552284 12.884188 9.541136 30 C 5.873825 8.213043 7.955470 12.697150 9.080791 31 C 4.527284 6.847149 6.598106 11.453736 7.747835 32 H 6.805560 8.010030 7.106878 8.879609 7.184140 33 H 5.698567 7.610946 7.192394 11.229857 8.046744 34 H 2.457992 4.200520 3.180667 7.074637 3.776412 35 H 2.119981 4.266774 4.328935 9.790768 5.699071 36 H 3.489965 1.079758 2.208547 6.611132 2.939757 37 H 4.822919 2.753663 2.729099 4.584930 2.160950 38 H 6.859833 5.077513 4.648855 2.674880 3.403760 39 H 6.179779 5.875613 4.633396 2.675718 3.403882 40 H 3.777963 4.022719 2.686195 4.594119 2.150693 41 H 4.904754 7.145194 6.286114 9.746339 6.909145 42 H 7.650920 10.058970 9.630198 13.903077 10.613133 43 H 6.517109 8.771355 8.654340 13.588160 9.854693 44 H 3.358067 5.097032 4.952339 9.789567 6.060362 45 H 2.577495 3.928707 3.507305 8.031044 4.422307 46 H 2.771914 4.807067 4.203507 8.591548 5.103912 47 H 2.697662 4.501484 4.416777 9.467831 5.611450 48 H 3.440312 5.716742 5.412961 10.250687 6.539069 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399594 0.000000 24 C 2.788823 2.426250 1.399036 0.000000 25 C 2.414117 2.788950 2.407745 1.386147 0.000000 26 C 8.007190 9.044282 9.000874 7.907696 6.705026 27 C 8.681521 9.584461 9.342079 8.136485 7.060636 28 C 10.064730 10.967881 10.702906 9.477273 8.425708 29 C 10.819719 11.822543 11.684545 10.514472 9.381455 30 C 10.294124 11.397376 11.421891 10.345917 9.123441 31 C 8.937377 10.064961 10.149449 9.123969 7.869198 32 H 7.940737 8.373409 8.098317 7.350622 6.863342 33 H 9.044904 10.002145 10.062759 9.176481 8.129767 34 H 5.095217 5.981322 5.821107 4.711802 3.530234 35 H 6.793308 8.061523 8.386155 7.534948 6.162569 36 H 2.942467 4.261711 5.272136 5.280893 4.280833 37 H 1.084442 2.133519 3.385782 3.873022 3.401677 38 H 2.147061 1.083879 2.157194 3.407924 3.872801 39 H 3.872797 3.408044 2.156646 1.083982 2.147728 40 H 3.395356 3.872503 3.390965 2.142655 1.083569 41 H 8.242455 9.030483 8.656138 7.397806 6.423761 42 H 11.897785 12.889500 12.723573 11.533899 10.422755 43 H 11.020911 12.176327 12.284289 11.254746 9.999561 44 H 6.997715 8.150137 8.470736 7.718429 6.494136 45 H 5.340744 6.428804 6.725060 6.024376 4.851028 46 H 6.462663 7.449677 7.320079 6.160167 4.928754 47 H 6.816873 7.974141 8.116884 7.144109 5.827928 48 H 7.844616 8.946769 8.938889 7.825403 6.543263 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394847 2.378988 2.720685 2.393948 1.384266 32 H 5.566428 5.501255 6.282296 7.050984 7.102992 33 H 3.044375 3.530707 3.905658 3.892697 3.446273 34 H 3.196980 3.608849 4.993295 5.876873 5.635209 35 H 2.757781 4.039493 4.998063 5.054810 4.098666 36 H 7.296753 8.317017 9.605663 10.030727 9.208126 37 H 8.305064 9.120021 10.488720 11.129226 10.479324 38 H 10.015563 10.600515 11.984765 12.809243 12.338354 39 H 8.135308 8.179796 9.467729 10.597827 10.570817 40 H 5.900540 6.141410 7.484855 8.489619 8.322654 41 H 2.145857 1.081633 2.146141 3.402919 3.867540 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750535 3.990074 4.925230 4.984136 4.055987 45 H 3.461274 4.469459 5.690257 6.121075 5.430042 46 H 3.332333 3.678555 4.771519 5.477280 5.249521 47 H 4.010717 4.743397 5.667697 5.991337 5.427256 48 H 2.669057 3.205863 3.957407 4.272372 3.877618 31 32 33 34 35 31 C 0.000000 32 H 6.408646 0.000000 33 H 2.985942 4.162234 0.000000 34 H 4.435167 5.011792 4.928214 0.000000 35 H 2.823040 7.125883 4.723252 3.494279 0.000000 36 H 7.844646 8.823022 8.540671 5.240519 5.211904 37 H 9.100570 8.398310 9.217977 5.625584 6.805879 38 H 10.991381 9.119264 10.834698 7.001996 8.928461 39 H 9.425156 7.399220 9.455138 4.997852 8.072675 40 H 7.126300 6.511861 7.555941 2.755403 5.623757 41 H 3.366938 5.159966 4.110277 3.168628 4.522101 42 H 3.386794 7.810724 4.654785 6.930186 6.062228 43 H 2.135497 7.896097 3.966706 6.556834 4.571287 44 H 2.819311 5.160296 2.701187 3.632104 2.565221 45 H 4.112941 4.601905 3.798865 2.537837 3.069250 46 H 4.259590 7.385576 6.174177 2.651975 3.061314 47 H 4.434013 8.584014 6.759034 3.894350 2.513388 48 H 3.078311 7.834902 5.639189 3.746456 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726988 2.457850 0.000000 39 H 6.291327 4.956960 4.302719 0.000000 40 H 4.746931 4.297684 4.956362 2.472529 0.000000 41 H 8.220929 8.792504 10.068844 7.338594 5.459813 42 H 11.094680 12.212309 13.880679 11.576563 9.511251 43 H 9.717302 11.122324 13.085483 11.532119 9.240398 44 H 5.987278 7.000747 8.946505 8.243105 6.076027 45 H 4.834384 5.445717 7.240965 6.599240 4.560219 46 H 5.817992 6.900211 8.476803 6.381394 4.041140 47 H 5.393499 7.007579 8.908248 7.555095 5.156905 48 H 6.714568 8.126179 9.937412 8.086645 5.700729 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472700 5.980999 4.535934 0.000000 45 H 4.538775 7.176203 6.086176 1.772233 0.000000 46 H 3.518010 6.437393 6.084109 4.762103 4.409464 47 H 4.912104 6.911068 6.007932 4.909447 4.851865 48 H 3.563569 5.173833 4.576129 4.425140 4.755285 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729803 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118358459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4693813711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000398 -0.000088 0.000048 Rot= 1.000000 0.000002 0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3654 3476. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3654 3476. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000243 0.000001790 0.000000472 2 9 0.000000165 0.000001992 0.000001275 3 9 -0.000001906 -0.000000022 -0.000000406 4 8 -0.000001519 -0.000000169 0.000000287 5 7 0.000000134 -0.000001363 0.000000728 6 7 0.000001811 0.000000035 -0.000000750 7 7 0.000001075 -0.000001859 0.000001267 8 7 -0.000001021 -0.000000270 0.000000385 9 7 -0.000001521 -0.000002921 -0.000003059 10 6 0.000002374 -0.000001998 -0.000000866 11 6 0.000001758 -0.000000127 0.000000151 12 6 0.000001464 -0.000000196 0.000000420 13 6 0.000000152 0.000000742 0.000000062 14 6 0.000000475 0.000000898 0.000001407 15 6 -0.000001144 0.000001357 0.000000773 16 6 -0.000000491 0.000001244 0.000000472 17 6 0.000000572 0.000001064 0.000000623 18 6 0.000000301 0.000000472 -0.000000062 19 6 0.000002404 -0.000002594 0.000000732 20 6 0.000000476 -0.000000673 0.000000002 21 6 0.000000829 -0.000000801 -0.000001141 22 6 0.000000626 -0.000001307 -0.000001664 23 6 -0.000000978 -0.000001900 -0.000001725 24 6 -0.000001350 -0.000001405 -0.000000705 25 6 -0.000001176 -0.000000623 -0.000000554 26 6 -0.000000228 0.000000180 -0.000000055 27 6 -0.000000189 -0.000000083 -0.000000363 28 6 -0.000000743 0.000000210 0.000000071 29 6 -0.000000129 0.000000883 -0.000000150 30 6 -0.000000117 0.000001230 0.000001076 31 6 -0.000000381 0.000001783 0.000000667 32 1 0.000002086 -0.000001978 -0.000000656 33 1 0.000001489 -0.000000032 0.000000062 34 1 -0.000000074 -0.000000360 -0.000000415 35 1 -0.000000461 0.000002176 0.000000700 36 1 0.000000429 0.000001051 0.000000784 37 1 0.000000463 0.000000070 0.000000167 38 1 0.000000959 -0.000001461 -0.000000379 39 1 -0.000000854 -0.000002181 -0.000001385 40 1 -0.000000994 -0.000000819 -0.000000949 41 1 -0.000001087 -0.000000061 -0.000000609 42 1 -0.000000815 0.000001003 0.000000501 43 1 -0.000000149 0.000001961 0.000001104 44 1 0.000001090 0.000001100 0.000000091 45 1 0.000001565 0.000000344 0.000001020 46 1 -0.000001843 0.000000931 -0.000000123 47 1 -0.000002090 0.000001408 0.000000420 48 1 -0.000001677 0.000001279 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001696 RMS 0.000000323 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 DE= -1.36D-09 DEPred=-1.65D-09 R= 8.27D-01 Trust test= 8.27D-01 RLast= 9.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00248 0.00335 0.00429 0.00536 Eigenvalues --- 0.00704 0.00856 0.01026 0.01307 0.01508 Eigenvalues --- 0.01576 0.01670 0.01851 0.01898 0.02012 Eigenvalues --- 0.02069 0.02135 0.02147 0.02156 0.02186 Eigenvalues --- 0.02191 0.02217 0.02230 0.02245 0.02251 Eigenvalues --- 0.02263 0.02332 0.02380 0.02460 0.02546 Eigenvalues --- 0.02777 0.03158 0.03285 0.04219 0.04331 Eigenvalues --- 0.04731 0.04942 0.05165 0.05336 0.05399 Eigenvalues --- 0.05566 0.05768 0.06413 0.06785 0.07088 Eigenvalues --- 0.07676 0.08107 0.08638 0.08941 0.10351 Eigenvalues --- 0.12328 0.13389 0.13773 0.14617 0.15300 Eigenvalues --- 0.15440 0.15658 0.15810 0.15857 0.15905 Eigenvalues --- 0.15987 0.16008 0.16062 0.16736 0.17431 Eigenvalues --- 0.18215 0.18333 0.19630 0.20940 0.21493 Eigenvalues --- 0.21644 0.22376 0.22409 0.22716 0.22974 Eigenvalues --- 0.23347 0.23986 0.24028 0.24371 0.24779 Eigenvalues --- 0.25211 0.25440 0.25599 0.26175 0.27952 Eigenvalues --- 0.28800 0.29288 0.30289 0.31875 0.32179 Eigenvalues --- 0.32469 0.33015 0.33899 0.34343 0.34497 Eigenvalues --- 0.34610 0.34856 0.35252 0.35308 0.35371 Eigenvalues --- 0.35498 0.35523 0.35579 0.35609 0.35744 Eigenvalues --- 0.35750 0.36096 0.36228 0.36773 0.37226 Eigenvalues --- 0.38369 0.39961 0.40630 0.41292 0.41681 Eigenvalues --- 0.43048 0.43844 0.44394 0.45083 0.45839 Eigenvalues --- 0.46131 0.46604 0.46712 0.47388 0.47848 Eigenvalues --- 0.48279 0.48683 0.49370 0.49779 0.51418 Eigenvalues --- 0.51883 0.52625 0.54240 0.54760 0.60750 Eigenvalues --- 0.62269 0.64662 1.27756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-4.57328068D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.88296 0.10339 0.00424 0.00673 0.00269 Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.805482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992618 7.927659 6.675699 2 9 0 -2.010706 10.811498 2.836245 3 9 0 2.407164 9.474654 -0.004189 4 8 0 1.072932 8.393811 4.466373 5 7 0 1.118795 11.166269 5.086170 6 7 0 2.148005 10.902806 5.922800 7 7 0 2.708315 12.540783 4.467697 8 7 0 -0.510847 7.358510 6.485683 9 7 0 3.788348 4.283080 11.980803 10 6 0 3.072183 11.751585 5.513101 11 6 0 1.473275 12.138038 4.227298 12 6 0 -0.104780 10.395542 5.143716 13 6 0 -0.064920 9.168884 4.191182 14 6 0 -1.364988 8.318330 4.370705 15 6 0 -1.372406 7.102772 3.432550 16 6 0 -1.498523 7.858760 5.799094 17 6 0 -2.208926 7.236720 8.039762 18 6 0 -0.890526 7.008265 7.764947 19 6 0 2.997320 4.745846 11.270049 20 6 0 0.110091 6.430796 8.681514 21 6 0 -0.108067 6.400856 10.064237 22 6 0 0.832890 5.846116 10.916732 23 6 0 2.017504 5.318115 10.390647 24 6 0 2.251331 5.350678 9.011675 25 6 0 1.301000 5.904235 8.167964 26 6 0 0.060030 9.653237 2.749260 27 6 0 1.185289 9.327929 1.994029 28 6 0 1.309296 9.803248 0.698685 29 6 0 0.347723 10.603635 0.104555 30 6 0 -0.780542 10.934472 0.846688 31 6 0 -0.902833 10.458332 2.140724 32 1 0 4.040906 11.807714 5.989022 33 1 0 0.809279 12.516246 3.463404 34 1 0 0.910295 7.951764 5.318837 35 1 0 -2.220220 8.955205 4.134377 36 1 0 -2.757264 7.023236 8.945094 37 1 0 -1.011134 6.828705 10.485460 38 1 0 0.658499 5.828351 11.986342 39 1 0 3.170262 4.942095 8.607147 40 1 0 1.476043 5.925997 7.098848 41 1 0 1.959722 8.708938 2.426502 42 1 0 0.479569 10.958120 -0.910431 43 1 0 -1.564788 11.557480 0.433668 44 1 0 -0.944821 11.045873 4.897805 45 1 0 -0.212270 10.060390 6.175701 46 1 0 -0.492010 6.482624 3.613536 47 1 0 -2.267965 6.499882 3.599365 48 1 0 -1.364274 7.424923 2.388888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901233 0.000000 3 F 8.727642 5.419668 0.000000 4 O 4.650496 4.243978 4.788979 0.000000 5 N 5.469819 3.870633 5.516630 2.841263 0.000000 6 N 5.987017 5.179772 6.102129 3.093868 1.352271 7 N 7.658775 5.284054 5.430433 4.457786 2.190519 8 N 2.553277 5.243196 7.423698 2.767276 4.371887 9 N 9.349255 12.644058 13.133930 8.985446 10.101523 10 C 7.263323 5.821090 6.005593 4.045651 2.083409 11 C 6.608038 3.979052 5.086378 3.773151 1.344490 12 C 4.095977 3.021588 5.801623 2.419241 1.447227 13 C 4.035453 2.884462 4.879122 1.403985 2.488319 14 C 2.848649 2.997900 5.891172 2.440963 3.846014 15 C 3.718002 3.810204 5.632242 2.952160 5.045052 16 C 1.733639 4.214198 7.179387 2.945302 4.277643 17 C 1.718208 6.316242 9.540533 4.987841 5.936226 18 C 2.539791 6.325463 8.793026 4.081114 5.338746 19 C 8.192151 11.532628 12.240030 7.956187 9.109942 20 C 3.986314 7.606280 9.485939 4.748463 6.030645 21 C 4.704674 8.678575 10.823485 6.058276 6.999679 22 C 6.078955 9.901279 11.615125 6.939416 7.898178 23 C 6.761057 10.172154 11.201842 6.741598 7.946450 24 C 6.292585 9.280165 9.915506 5.595450 7.107273 25 C 4.975566 7.967173 8.986410 4.466741 6.100791 26 C 5.264333 2.374254 3.622487 2.358093 2.978488 27 C 6.429129 3.622802 2.346781 2.645314 3.597951 28 C 7.599276 4.075309 1.344366 4.029622 4.598276 29 C 7.842108 3.614904 2.351111 4.943147 5.072237 30 C 6.921819 2.342384 3.607843 4.795043 4.651280 31 C 5.597991 1.354938 4.065017 3.684364 3.641950 32 H 8.062061 6.895974 6.635575 4.773056 3.124953 33 H 6.769668 3.354372 4.881467 4.250875 2.133450 34 H 4.132117 4.782634 5.735365 0.973935 3.229651 35 H 2.847941 2.274833 6.229786 3.357117 4.116276 36 H 2.454287 7.226777 10.619342 6.050439 6.861476 37 H 4.432636 8.681721 11.345420 6.559139 7.245923 38 H 6.777955 10.755495 12.654097 7.956335 8.735995 39 H 7.115137 9.726028 9.761225 5.784388 7.439499 40 H 4.914737 7.361747 7.994566 3.630775 5.624851 41 H 6.572042 4.511424 2.587428 2.246503 3.717454 42 H 8.876325 4.501173 2.595683 5.986467 6.034166 43 H 7.360520 2.554938 4.506250 5.764467 5.385204 44 H 4.132510 2.332610 6.142807 3.360192 2.075689 45 H 3.539616 3.866588 6.737623 2.711279 2.044940 46 H 4.209276 4.652931 5.517734 2.613238 5.167192 47 H 3.468068 4.386179 6.609970 3.937037 5.954485 48 H 4.613132 3.476621 4.914465 3.345842 5.238189 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466360 6.425825 0.000000 9 N 9.122001 11.216188 7.624807 0.000000 10 C 1.319994 1.359449 5.751793 9.905686 0.000000 11 C 2.203585 1.321106 5.646320 11.277267 2.087856 12 C 2.437074 3.601745 3.345046 9.963152 3.473959 13 C 3.301822 4.374586 2.956525 9.969801 4.273082 14 C 4.629216 5.867735 2.474661 10.037614 5.725452 15 C 5.747600 6.877193 3.182658 10.375773 6.759773 16 C 4.751704 6.433618 1.302750 8.885381 6.010593 17 C 6.074913 8.066721 2.305095 7.760353 7.393114 18 C 5.271967 7.377823 1.379617 6.862356 6.578219 19 C 8.198937 10.349713 6.482546 1.159762 9.067989 20 C 5.635820 7.863775 2.463308 5.387723 6.864665 21 C 6.519886 8.772227 3.726309 4.831174 7.710845 22 C 7.227655 9.482923 4.871053 3.508569 8.311933 23 C 7.153144 9.366189 5.079814 2.595338 8.142011 24 C 6.354365 8.517874 4.247547 3.509687 7.340669 25 C 5.544718 7.727631 2.868409 4.832471 6.661598 26 C 3.999052 4.278359 4.421825 11.311954 4.595100 27 C 4.340772 4.331405 5.189455 11.487474 4.671011 28 C 5.404057 4.863826 6.540567 12.802505 5.484741 29 C 6.097745 5.325593 7.210186 13.886417 6.163833 30 C 5.860401 5.278642 6.682702 13.750791 6.106273 31 C 4.879474 4.774076 5.351749 12.528690 5.370864 32 H 2.099123 2.151190 6.384399 9.622127 1.080776 33 H 3.231719 2.148382 6.122022 12.214989 3.147491 34 H 3.256585 5.001640 1.932130 8.131680 4.376086 35 H 5.106173 6.103927 3.316630 10.931516 6.142487 36 H 6.946006 8.964539 3.347760 7.718097 8.253382 37 H 6.884499 9.092613 4.065611 5.634828 8.101394 38 H 8.045823 10.285354 5.828035 3.490537 9.100188 39 H 6.616707 8.665362 4.887764 3.492547 7.480100 40 H 5.157834 7.224738 2.525034 5.646185 6.244976 41 H 4.131901 4.405667 4.940073 10.687223 4.474635 42 H 7.034187 6.032942 8.284964 14.889193 6.972302 43 H 6.659128 5.958161 7.441037 14.659784 6.880393 44 H 3.261389 3.970536 4.038110 10.876907 4.124675 45 H 2.518833 4.195169 2.735945 9.114903 3.753240 46 H 5.642729 6.904561 3.002793 9.652492 6.638808 47 H 6.654689 7.874633 3.486480 10.575521 7.730456 48 H 6.076208 6.861447 4.185269 11.332498 6.939946 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344133 1.553577 0.000000 14 C 4.760932 2.549604 1.563920 0.000000 15 C 5.838101 3.921390 2.560051 1.535503 0.000000 16 C 5.441906 2.967710 2.521314 1.506431 2.487560 17 C 7.219169 4.774166 4.810570 3.917153 4.684454 18 C 6.664614 4.354526 4.256958 3.669096 4.360138 19 C 10.323156 8.892359 8.891059 8.910293 9.277715 20 C 7.366880 5.318025 5.262208 4.931705 5.495541 21 C 8.335812 6.337906 6.492813 6.137823 6.787526 22 C 9.205808 7.409738 7.555122 7.334370 7.902878 23 C 9.208388 7.603594 7.589353 7.528762 7.943022 24 C 8.340497 6.779603 6.571215 6.589638 6.879531 25 C 7.376912 5.594116 5.323388 5.230155 5.568459 26 C 3.218088 2.512289 1.526221 2.538058 3.003936 27 C 3.600991 3.567157 2.532943 3.629296 3.682726 28 C 4.234294 4.701991 3.806366 4.779174 4.685949 29 C 4.540734 5.063715 4.350782 5.133813 5.127420 30 C 4.237544 4.383098 3.849033 4.427693 4.660355 31 C 3.580655 3.107860 2.563036 3.125062 3.626169 32 H 3.131376 4.460436 5.201294 6.634640 7.614196 33 H 1.080494 2.855931 3.535353 4.813848 5.836644 34 H 4.362716 2.651999 1.924586 2.492035 3.080518 35 H 4.876573 2.751076 2.166611 1.092192 2.154730 36 H 8.143479 5.732242 5.869600 4.953861 5.684391 37 H 8.574724 6.486758 6.781570 6.303525 7.067473 38 H 10.033881 8.262164 8.511581 8.263923 8.883472 39 H 8.593279 7.243020 6.916133 7.065048 7.216703 40 H 6.843629 5.128194 4.620109 4.608414 4.789593 41 H 3.903616 3.806580 2.724852 3.871201 3.833403 42 H 5.364319 6.108245 5.433626 6.185570 6.095491 43 H 4.894741 5.066189 4.698287 5.102183 5.373521 44 H 2.736712 1.090446 2.190121 2.809602 4.228220 45 H 3.309676 1.090355 2.180554 2.760715 4.197416 46 H 6.018534 4.219281 2.780660 2.169150 1.091987 47 H 6.795585 4.715989 3.511015 2.171885 1.092396 48 H 5.800421 4.242638 2.824532 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735255 6.613940 5.702598 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717022 3.034926 2.503582 3.719740 1.400148 22 C 5.972975 4.411732 3.775513 2.453606 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538281 4.939197 3.764731 2.454093 2.420862 25 C 4.155603 3.756532 2.486783 3.720524 1.399737 26 C 3.866617 6.243166 5.749483 10.262261 6.751168 27 C 4.882605 7.241874 6.556931 10.503498 7.366945 28 C 6.138327 8.535594 7.910955 11.839783 8.748547 29 C 6.585647 8.991111 8.552283 12.884188 9.541136 30 C 5.873826 8.213036 7.955470 12.697156 9.080794 31 C 4.527284 6.847139 6.598106 11.453745 7.747838 32 H 6.805555 8.009989 7.106873 8.879656 7.184153 33 H 5.698559 7.610914 7.192390 11.229887 8.046753 34 H 2.457987 4.200508 3.180661 7.074638 3.776409 35 H 2.119982 4.266773 4.328938 9.790774 5.699074 36 H 3.489963 1.079758 2.208547 6.611139 2.939760 37 H 4.822923 2.753656 2.729099 4.584931 2.160949 38 H 6.859835 5.077511 4.648855 2.674879 3.403760 39 H 6.179777 5.875618 4.633396 2.675718 3.403881 40 H 3.777959 4.022724 2.686195 4.594122 2.150692 41 H 4.904756 7.145189 6.286111 9.746334 6.909141 42 H 7.650923 10.058965 9.630197 13.903076 10.613133 43 H 6.517110 8.771348 8.654342 13.588169 9.854697 44 H 3.358065 5.097009 4.952346 9.789602 6.060382 45 H 2.577490 3.928673 3.507307 8.031079 4.422326 46 H 2.771910 4.807072 4.203490 8.591508 5.103882 47 H 2.697666 4.501504 4.416771 9.467801 5.611431 48 H 3.440311 5.716750 5.412952 10.250657 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788947 2.407745 1.386147 0.000000 26 C 8.007192 9.044284 9.000877 7.907696 6.705026 27 C 8.681520 9.584458 9.342076 8.136481 7.060633 28 C 10.064728 10.967877 10.702902 9.477268 8.425705 29 C 10.819721 11.822544 11.684545 10.514470 9.381453 30 C 10.294129 11.397381 11.421895 10.345918 9.123441 31 C 8.937384 10.064968 10.149455 9.123972 7.869200 32 H 7.940747 8.373431 8.098355 7.350668 6.863376 33 H 9.044917 10.002164 10.062783 9.176503 8.129783 34 H 5.095214 5.981319 5.821106 4.711802 3.530234 35 H 6.793316 8.061529 8.386158 7.534947 6.162567 36 H 2.942463 4.261710 5.272141 5.280901 4.280841 37 H 1.084442 2.133519 3.385782 3.873020 3.401676 38 H 2.147061 1.083879 2.157192 3.407921 3.872799 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872500 3.390965 2.142655 1.083569 41 H 8.242450 9.030476 8.656132 7.397800 6.423757 42 H 11.897786 12.889500 12.723572 11.533896 10.422752 43 H 11.020919 12.176336 12.284296 11.254748 9.999562 44 H 6.997740 8.150166 8.470767 7.718456 6.494158 45 H 5.340764 6.428829 6.725090 6.024406 4.851054 46 H 6.462634 7.449642 7.320040 6.160124 4.928715 47 H 6.816857 7.974119 8.116855 7.144076 5.827899 48 H 7.844600 8.946747 8.938860 7.825369 6.543233 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566435 5.501259 6.282296 7.050983 7.102993 33 H 3.044371 3.530696 3.905643 3.892683 3.446264 34 H 3.196981 3.608850 4.993295 5.876873 5.635210 35 H 2.757778 4.039493 4.998063 5.054811 4.098666 36 H 7.296740 8.317009 9.605656 10.030719 9.208114 37 H 8.305069 9.120022 10.488721 11.129231 10.479333 38 H 10.015568 10.600513 11.984763 12.809246 12.338362 39 H 8.135308 8.179791 9.467723 10.597822 10.570816 40 H 5.900536 6.141405 7.484849 8.489614 8.322650 41 H 2.145857 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750528 3.990065 4.925218 4.984124 4.055976 45 H 3.461274 4.469458 5.690254 6.121072 5.430040 46 H 3.332343 3.678573 4.771541 5.477302 5.249538 47 H 4.010722 4.743408 5.667712 5.991353 5.427269 48 H 2.669062 3.205872 3.957422 4.272391 3.877636 31 32 33 34 35 31 C 0.000000 32 H 6.408650 0.000000 33 H 2.985937 4.162233 0.000000 34 H 4.435169 5.011808 4.928218 0.000000 35 H 2.823039 7.125884 4.723249 3.494277 0.000000 36 H 7.844632 8.822965 8.540628 5.240506 5.211902 37 H 9.100579 8.398309 9.217988 5.625580 6.805891 38 H 10.991391 9.119282 10.834720 7.001993 8.928471 39 H 9.425158 7.399279 9.455163 4.997854 8.072672 40 H 7.126297 6.511899 7.555953 2.755403 5.623749 41 H 3.366938 5.159969 4.110265 3.168628 4.522101 42 H 3.386794 7.810722 4.654771 6.930186 6.062229 43 H 2.135497 7.896099 3.966701 6.556836 4.571287 44 H 2.819302 5.160294 2.701180 3.632112 2.565220 45 H 4.112940 4.601901 3.798861 2.537848 3.069251 46 H 4.259602 7.385584 6.174180 2.651959 3.061314 47 H 4.434021 8.584020 6.759035 3.894340 2.513390 48 H 3.078325 7.834909 5.639192 3.746442 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726984 2.457850 0.000000 39 H 6.291337 4.956958 4.302716 0.000000 40 H 4.746941 4.297683 4.956360 2.472530 0.000000 41 H 8.220924 8.792500 10.068838 7.338589 5.459810 42 H 11.094674 12.212314 13.880681 11.576558 9.511245 43 H 9.717291 11.122336 13.085495 11.532119 9.240394 44 H 5.987245 7.000771 8.946537 8.243133 6.076044 45 H 4.834340 5.445732 7.240990 6.599273 4.560242 46 H 5.818002 6.900189 8.476769 6.381349 4.041097 47 H 5.393527 7.007572 8.908228 7.555058 5.156872 48 H 6.714582 8.126172 9.937392 8.086606 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472692 5.980986 4.535925 0.000000 45 H 4.538773 7.176199 6.086175 1.772238 0.000000 46 H 3.518027 6.437415 6.084125 4.762103 4.409463 47 H 4.912115 6.911085 6.007944 4.909449 4.851867 48 H 3.563574 5.173853 4.576147 4.425142 4.755287 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5123190294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698645401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000045 0.000013 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1365 733. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000252 0.000001517 0.000000849 2 9 0.000000292 0.000001866 0.000001336 3 9 -0.000001477 -0.000000148 -0.000000460 4 8 -0.000000804 -0.000000279 -0.000000371 5 7 0.000001242 -0.000001059 0.000000578 6 7 0.000001351 -0.000000175 -0.000000696 7 7 0.000001875 -0.000001318 0.000000452 8 7 -0.000000088 0.000000626 0.000000514 9 7 0.000000091 -0.000003360 -0.000001650 10 6 0.000002259 -0.000002017 -0.000000135 11 6 0.000000584 -0.000000508 -0.000000430 12 6 0.000001263 0.000000933 0.000000920 13 6 0.000000025 0.000000127 0.000000164 14 6 0.000000031 0.000001876 0.000000191 15 6 -0.000001969 0.000001415 0.000000361 16 6 -0.000000361 0.000000870 0.000000473 17 6 0.000000499 0.000001044 0.000000988 18 6 -0.000000366 0.000000031 -0.000000057 19 6 -0.000000199 -0.000002021 -0.000001603 20 6 0.000000022 -0.000000404 -0.000000383 21 6 0.000000098 -0.000000473 -0.000000277 22 6 0.000000272 -0.000001197 -0.000000562 23 6 0.000000008 -0.000002131 -0.000001040 24 6 -0.000000784 -0.000001682 -0.000001191 25 6 -0.000000548 -0.000000780 -0.000001224 26 6 0.000000156 0.000000525 -0.000000073 27 6 -0.000000918 0.000000137 -0.000000068 28 6 -0.000000803 0.000000188 -0.000000125 29 6 -0.000000550 0.000000897 0.000000024 30 6 -0.000000242 0.000001358 0.000001050 31 6 -0.000000125 0.000001337 0.000000362 32 1 0.000002169 -0.000002126 -0.000000623 33 1 0.000001594 0.000000232 0.000000405 34 1 -0.000000323 -0.000000417 -0.000000226 35 1 -0.000000259 0.000001595 0.000000959 36 1 0.000000418 0.000001023 0.000000770 37 1 0.000000899 -0.000000139 0.000000069 38 1 0.000000775 -0.000001322 -0.000000477 39 1 -0.000000819 -0.000002124 -0.000001599 40 1 -0.000000966 -0.000000935 -0.000000700 41 1 -0.000000939 -0.000000304 -0.000000488 42 1 -0.000000771 0.000001024 0.000000473 43 1 -0.000000059 0.000001976 0.000001218 44 1 0.000001417 0.000000464 0.000000790 45 1 0.000000946 0.000000178 0.000000517 46 1 -0.000001331 0.000000549 -0.000000006 47 1 -0.000001650 0.000001790 0.000000450 48 1 -0.000001683 0.000001341 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000652 RMS 0.000000156 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 DE= -9.28D-11 DEPred=-6.81D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00107 0.00229 0.00306 0.00362 0.00474 Eigenvalues --- 0.00623 0.00850 0.01005 0.01416 0.01535 Eigenvalues --- 0.01637 0.01759 0.01811 0.01918 0.02024 Eigenvalues --- 0.02091 0.02137 0.02149 0.02174 0.02177 Eigenvalues --- 0.02187 0.02209 0.02220 0.02250 0.02258 Eigenvalues --- 0.02268 0.02282 0.02333 0.02412 0.02520 Eigenvalues --- 0.02735 0.02961 0.03349 0.03701 0.04421 Eigenvalues --- 0.04680 0.05026 0.05200 0.05287 0.05373 Eigenvalues --- 0.05565 0.05810 0.06230 0.06378 0.06742 Eigenvalues --- 0.07890 0.08029 0.08610 0.08939 0.10321 Eigenvalues --- 0.12141 0.13641 0.13832 0.14582 0.14923 Eigenvalues --- 0.15366 0.15543 0.15832 0.15901 0.15938 Eigenvalues --- 0.15973 0.16039 0.16185 0.16689 0.17217 Eigenvalues --- 0.18221 0.18441 0.19788 0.20848 0.21451 Eigenvalues --- 0.21613 0.22061 0.22276 0.22828 0.23049 Eigenvalues --- 0.23261 0.23921 0.23991 0.24187 0.24542 Eigenvalues --- 0.24766 0.25179 0.25869 0.25991 0.27701 Eigenvalues --- 0.28022 0.28535 0.29473 0.30324 0.30505 Eigenvalues --- 0.31669 0.32911 0.33174 0.33323 0.34276 Eigenvalues --- 0.34413 0.34623 0.34788 0.35078 0.35313 Eigenvalues --- 0.35372 0.35454 0.35528 0.35570 0.35623 Eigenvalues --- 0.35690 0.35777 0.35953 0.36186 0.36632 Eigenvalues --- 0.37523 0.38663 0.39509 0.40989 0.41621 Eigenvalues --- 0.42276 0.43128 0.43827 0.45233 0.45564 Eigenvalues --- 0.45834 0.46087 0.46667 0.46980 0.47687 Eigenvalues --- 0.47885 0.48448 0.48978 0.50462 0.51107 Eigenvalues --- 0.51482 0.52911 0.53954 0.54276 0.60223 Eigenvalues --- 0.61647 0.64271 1.23306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-1.42274914D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.87833 0.17942 -0.05179 -0.00091 -0.00505 Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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2.04272 D51 -1.06641 0.00000 0.00000 0.00000 -0.00001 -1.06641 D52 -2.13162 0.00000 0.00000 0.00000 0.00000 -2.13162 D53 1.04243 0.00000 0.00000 0.00000 -0.00001 1.04243 D54 1.00614 0.00000 0.00000 -0.00001 -0.00001 1.00613 D55 3.10288 0.00000 0.00000 0.00000 -0.00001 3.10287 D56 -1.08933 0.00000 0.00000 -0.00001 -0.00001 -1.08934 D57 -1.13241 0.00000 0.00000 0.00000 -0.00001 -1.13242 D58 0.96433 0.00000 0.00000 0.00000 -0.00001 0.96433 D59 3.05530 0.00000 0.00000 0.00000 -0.00001 3.05530 D60 3.08407 0.00000 0.00000 -0.00001 -0.00001 3.08407 D61 -1.10237 0.00000 0.00000 0.00000 -0.00001 -1.10238 D62 0.98860 0.00000 0.00000 0.00000 -0.00001 0.98860 D63 2.36911 0.00000 0.00002 0.00001 0.00003 2.36914 D64 -0.78766 0.00000 0.00002 -0.00001 0.00001 -0.78764 D65 -1.76541 0.00000 0.00003 0.00000 0.00003 -1.76539 D66 1.36101 0.00000 0.00002 -0.00001 0.00001 1.36101 D67 0.30910 0.00000 0.00002 0.00000 0.00002 0.30913 D68 -2.84767 0.00000 0.00002 -0.00001 0.00001 -2.84766 D69 -0.01465 0.00000 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D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 -0.00001 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.186416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992625 7.927627 6.675689 2 9 0 -2.010709 10.811497 2.836256 3 9 0 2.407149 9.474669 -0.004204 4 8 0 1.072935 8.393805 4.466364 5 7 0 1.118810 11.166263 5.086164 6 7 0 2.148024 10.902800 5.922786 7 7 0 2.708325 12.540778 4.467685 8 7 0 -0.510842 7.358526 6.485692 9 7 0 3.788331 4.283089 11.980823 10 6 0 3.072202 11.751576 5.513084 11 6 0 1.473282 12.138036 4.227292 12 6 0 -0.104766 10.395542 5.143718 13 6 0 -0.064913 9.168884 4.191181 14 6 0 -1.364982 8.318333 4.370707 15 6 0 -1.372397 7.102770 3.432560 16 6 0 -1.498520 7.858765 5.799098 17 6 0 -2.208933 7.236695 8.039756 18 6 0 -0.890529 7.008263 7.764948 19 6 0 2.997311 4.745854 11.270061 20 6 0 0.110089 6.430798 8.681516 21 6 0 -0.108076 6.400854 10.064238 22 6 0 0.832879 5.846116 10.916736 23 6 0 2.017497 5.318119 10.390655 24 6 0 2.251329 5.350685 9.011684 25 6 0 1.301000 5.904242 8.167970 26 6 0 0.060030 9.653241 2.749258 27 6 0 1.185285 9.327936 1.994020 28 6 0 1.309284 9.803258 0.698676 29 6 0 0.347708 10.603646 0.104554 30 6 0 -0.780554 10.934479 0.846693 31 6 0 -0.902839 10.458334 2.140728 32 1 0 4.040928 11.807705 5.989000 33 1 0 0.809283 12.516246 3.463401 34 1 0 0.910305 7.951765 5.318833 35 1 0 -2.220215 8.955206 4.134375 36 1 0 -2.757278 7.023187 8.945079 37 1 0 -1.011147 6.828699 10.485458 38 1 0 0.658484 5.828349 11.986345 39 1 0 3.170262 4.942103 8.607158 40 1 0 1.476046 5.926002 7.098854 41 1 0 1.959721 8.708947 2.426489 42 1 0 0.479550 10.958137 -0.910431 43 1 0 -1.564802 11.557490 0.433680 44 1 0 -0.944804 11.045874 4.897802 45 1 0 -0.212259 10.060395 6.175704 46 1 0 -0.491997 6.482628 3.613546 47 1 0 -2.267953 6.499877 3.599379 48 1 0 -1.364270 7.424916 2.388896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901236 0.000000 3 F 8.727650 5.419667 0.000000 4 O 4.650507 4.243978 4.788985 0.000000 5 N 5.469849 3.870637 5.516625 2.841264 0.000000 6 N 5.987051 5.179774 6.102124 3.093870 1.352269 7 N 7.658804 5.284057 5.430426 4.457790 2.190517 8 N 2.553277 5.243185 7.423711 2.767280 4.371877 9 N 9.349250 12.644054 13.133965 8.985458 10.101523 10 C 7.263357 5.821094 6.005587 4.045654 2.083409 11 C 6.608064 3.979055 5.086373 3.773154 1.344489 12 C 4.096007 3.021592 5.801622 2.419243 1.447225 13 C 4.035467 2.884462 4.879124 1.403984 2.488317 14 C 2.848651 2.997894 5.891174 2.440960 3.846012 15 C 3.717985 3.810207 5.632248 2.952147 5.045047 16 C 1.733639 4.214190 7.179394 2.945305 4.277643 17 C 1.718208 6.316242 9.540547 4.987854 5.936252 18 C 2.539789 6.325457 8.793040 4.081124 5.338754 19 C 8.192146 11.532621 12.240058 7.956196 9.109940 20 C 3.986311 7.606272 9.485957 4.748471 6.030648 21 C 4.704671 8.678567 10.823504 6.058286 6.999686 22 C 6.078951 9.901271 11.615148 6.939427 7.898183 23 C 6.761052 10.172148 11.201867 6.741607 7.946449 24 C 6.292580 9.280159 9.915531 5.595456 7.107268 25 C 4.975561 7.967167 8.986431 4.466746 6.100786 26 C 5.264343 2.374256 3.622486 2.358094 2.978486 27 C 6.429139 3.622802 2.346781 2.645319 3.597947 28 C 7.599283 4.075310 1.344366 4.029627 4.598273 29 C 7.842112 3.614904 2.351109 4.943151 5.072236 30 C 6.921821 2.342384 3.607842 4.795046 4.651281 31 C 5.597996 1.354939 4.065015 3.684365 3.641953 32 H 8.062097 6.895980 6.635570 4.773061 3.124954 33 H 6.769691 3.354375 4.881460 4.250878 2.133452 34 H 4.132130 4.782633 5.735373 0.973936 3.229645 35 H 2.847949 2.274823 6.229781 3.357115 4.116280 36 H 2.454288 7.226782 10.619356 6.050455 6.861513 37 H 4.432634 8.681711 11.345436 6.559150 7.245934 38 H 6.777953 10.755487 12.654120 7.956347 8.736003 39 H 7.115132 9.726025 9.761253 5.784393 7.439491 40 H 4.914732 7.361743 7.994587 3.630779 5.624845 41 H 6.572054 4.511424 2.587429 2.246507 3.717446 42 H 8.876328 4.501173 2.595681 5.986471 6.034163 43 H 7.360520 2.554938 4.506249 5.764468 5.385205 44 H 4.132543 2.332607 6.142796 3.360190 2.075687 45 H 3.539650 3.866587 6.737628 2.711289 2.044941 46 H 4.209261 4.652932 5.517742 2.613218 5.167179 47 H 3.468040 4.386183 6.609976 3.937024 5.954482 48 H 4.613117 3.476629 4.914470 3.345831 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466352 6.425817 0.000000 9 N 9.122006 11.216198 7.624806 0.000000 10 C 1.319993 1.359450 5.751787 9.905695 0.000000 11 C 2.203584 1.321107 5.646311 11.277273 2.087859 12 C 2.437072 3.601741 3.345035 9.963147 3.473958 13 C 3.301819 4.374583 2.956523 9.969805 4.273081 14 C 4.629214 5.867732 2.474661 10.037614 5.725451 15 C 5.747592 6.877188 3.182657 10.375766 6.759767 16 C 4.751708 6.433619 1.302750 8.885380 6.010597 17 C 6.074945 8.066748 2.305097 7.760347 7.393146 18 C 5.271981 7.377833 1.379616 6.862354 6.578233 19 C 8.198940 10.349718 6.482544 1.159762 9.067995 20 C 5.635829 7.863782 2.463306 5.387722 6.864675 21 C 6.519903 8.772240 3.726305 4.831171 7.710862 22 C 7.227669 9.482935 4.871049 3.508566 8.311948 23 C 7.153150 9.366196 5.079812 2.595338 8.142019 24 C 6.354364 8.517876 4.247546 3.509690 7.340671 25 C 5.544717 7.727631 2.868409 4.832474 6.661598 26 C 3.999049 4.278356 4.421826 11.311965 4.595098 27 C 4.340768 4.331400 5.189465 11.487496 4.671006 28 C 5.404054 4.863822 6.540576 12.802530 5.484738 29 C 6.097742 5.325590 7.210190 13.886436 6.163831 30 C 5.860400 5.278642 6.682701 13.750802 6.106274 31 C 4.879475 4.774078 5.351746 12.528696 5.370867 32 H 2.099124 2.151192 6.384395 9.622141 1.080776 33 H 3.231719 2.148383 6.122013 12.214994 3.147494 34 H 3.256580 5.001637 1.932136 8.131687 4.376082 35 H 5.106177 6.103927 3.316630 10.931517 6.142491 36 H 6.946052 8.964580 3.347762 7.718088 8.253429 37 H 6.884522 9.092630 4.065606 5.634824 8.101417 38 H 8.045840 10.285369 5.828032 3.490530 9.100207 39 H 6.616701 8.665362 4.887765 3.492553 7.480096 40 H 5.157830 7.224737 2.525038 5.646189 6.244974 41 H 4.131893 4.405658 4.940086 10.687251 4.474626 42 H 7.034182 6.032937 8.284969 14.889215 6.972298 43 H 6.659127 5.958160 7.441033 14.659790 6.880394 44 H 3.261387 3.970528 4.038100 10.876903 4.124672 45 H 2.518838 4.195168 2.735935 9.114900 3.753243 46 H 5.642713 6.904549 3.002795 9.652487 6.638793 47 H 6.654683 7.874630 3.486477 10.575506 7.730451 48 H 6.076204 6.861446 4.185270 11.332495 6.939944 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344131 1.553578 0.000000 14 C 4.760928 2.549606 1.563920 0.000000 15 C 5.838098 3.921391 2.560048 1.535503 0.000000 16 C 5.441905 2.967712 2.521316 1.506431 2.487557 17 C 7.219191 4.774188 4.810582 3.917156 4.684441 18 C 6.664621 4.354530 4.256963 3.669096 4.360128 19 C 10.323158 8.892353 8.891060 8.910291 9.277706 20 C 7.366883 5.318024 5.262209 4.931704 5.495531 21 C 8.335819 6.337907 6.492815 6.137820 6.787515 22 C 9.205815 7.409737 7.555124 7.334368 7.902868 23 C 9.208391 7.603590 7.589354 7.528760 7.943013 24 C 8.340497 6.779597 6.571215 6.589636 6.879522 25 C 7.376910 5.594109 5.323387 5.230153 5.568450 26 C 3.218085 2.512291 1.526222 2.538057 3.003939 27 C 3.600987 3.567157 2.532945 3.629298 3.682730 28 C 4.234290 4.701993 3.806369 4.779175 4.685955 29 C 4.540731 5.063716 4.350784 5.133812 5.127428 30 C 4.237543 4.383100 3.849035 4.427691 4.660363 31 C 3.580656 3.107863 2.563038 3.125058 3.626172 32 H 3.131380 4.460435 5.201294 6.634640 7.614190 33 H 1.080493 2.855929 3.535352 4.813845 5.836643 34 H 4.362713 2.651995 1.924584 2.492036 3.080511 35 H 4.876571 2.751084 2.166612 1.092192 2.154730 36 H 8.143514 5.732273 5.869615 4.953864 5.684373 37 H 8.574735 6.486763 6.781574 6.303522 7.067460 38 H 10.033890 8.262165 8.511584 8.263921 8.883461 39 H 8.593277 7.243012 6.916132 7.065047 7.216696 40 H 6.843627 5.128188 4.620108 4.608414 4.789585 41 H 3.903609 3.806579 2.724853 3.871203 3.833405 42 H 5.364314 6.108245 5.433628 6.185571 6.095501 43 H 4.894739 5.066190 4.698289 5.102180 5.373530 44 H 2.736702 1.090445 2.190117 2.809601 4.228219 45 H 3.309674 1.090355 2.180558 2.760719 4.197417 46 H 6.018524 4.219274 2.780653 2.169150 1.091988 47 H 6.795583 4.715991 3.511013 2.171886 1.092396 48 H 5.800421 4.242642 2.824532 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735253 6.613935 5.702596 0.000000 20 C 3.596533 2.537556 1.474720 4.227960 0.000000 21 C 4.717018 3.034924 2.503580 3.719739 1.400147 22 C 5.972972 4.411728 3.775511 2.453605 2.420844 23 C 6.316617 5.202919 4.267029 1.435575 2.792385 24 C 5.538280 4.939192 3.764729 2.454094 2.420860 25 C 4.155602 3.756528 2.486782 3.720524 1.399736 26 C 3.866619 6.243177 5.749488 10.262267 6.751172 27 C 4.882611 7.241887 6.556943 10.503516 7.366958 28 C 6.138332 8.535605 7.910965 11.839803 8.748560 29 C 6.585648 8.991118 8.552289 12.884202 9.541143 30 C 5.873824 8.213040 7.955471 12.697162 9.080795 31 C 4.527280 6.847143 6.598106 11.453747 7.747838 32 H 6.805561 8.010024 7.106891 8.879666 7.184168 33 H 5.698557 7.610933 7.192395 11.229888 8.046755 34 H 2.457995 4.200523 3.180672 7.074643 3.776417 35 H 2.119984 4.266780 4.328940 9.790773 5.699074 36 H 3.489965 1.079758 2.208548 6.611133 2.939759 37 H 4.822919 2.753655 2.729097 4.584929 2.160949 38 H 6.859832 5.077508 4.648853 2.674877 3.403759 39 H 6.179777 5.875614 4.633395 2.675720 3.403880 40 H 3.777960 4.022721 2.686195 4.594122 2.150692 41 H 4.904766 7.145206 6.286127 9.746356 6.909158 42 H 7.650924 10.058972 9.630204 13.903092 10.613141 43 H 6.517105 8.771349 8.654340 13.588171 9.854696 44 H 3.358064 5.097032 4.952351 9.789596 6.060381 45 H 2.577494 3.928700 3.507315 8.031074 4.422327 46 H 2.771908 4.807059 4.203481 8.591499 5.103872 47 H 2.697660 4.501481 4.416754 9.467785 5.611415 48 H 3.440308 5.716738 5.412944 10.250651 6.539042 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407745 1.386147 0.000000 26 C 8.007198 9.044290 9.000883 7.907702 6.705030 27 C 8.681533 9.584473 9.342092 8.136497 7.060646 28 C 10.064741 10.967893 10.702920 9.477286 8.425719 29 C 10.819728 11.822554 11.684557 10.514483 9.381463 30 C 10.294130 11.397384 11.421900 10.345924 9.123445 31 C 8.937383 10.064969 10.149457 9.123974 7.869200 32 H 7.940770 8.373452 8.098368 7.350673 6.863380 33 H 9.044922 10.002169 10.062785 9.176502 8.129781 34 H 5.095223 5.981327 5.821112 4.711806 3.530237 35 H 6.793315 8.061529 8.386158 7.534947 6.162567 36 H 2.942463 4.261708 5.272136 5.280894 4.280836 37 H 1.084442 2.133519 3.385782 3.873020 3.401676 38 H 2.147061 1.083879 2.157192 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242469 9.030497 8.656153 7.397821 6.423775 42 H 11.897794 12.889510 12.723585 11.533910 10.422763 43 H 11.020916 12.176335 12.284297 11.254751 9.999563 44 H 6.997742 8.150166 8.470763 7.718450 6.494152 45 H 5.340767 6.428830 6.725088 6.024402 4.851050 46 H 6.462624 7.449632 7.320030 6.160115 4.928706 47 H 6.816838 7.974100 8.116838 7.144060 5.827884 48 H 7.844591 8.946738 8.938852 7.825363 6.543226 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380965 1.390395 0.000000 31 C 1.394849 2.378989 2.720685 2.393948 1.384266 32 H 5.566434 5.501256 6.282294 7.050982 7.102995 33 H 3.044368 3.530691 3.905638 3.892678 3.446263 34 H 3.196983 3.608856 4.993302 5.876878 5.635213 35 H 2.757774 4.039489 4.998057 5.054803 4.098657 36 H 7.296753 8.317024 9.605669 10.030728 9.208121 37 H 8.305074 9.120034 10.488732 11.129236 10.479332 38 H 10.015574 10.600528 11.984779 12.809256 12.338365 39 H 8.135315 8.179808 9.467743 10.597838 10.570825 40 H 5.900542 6.141419 7.484865 8.489626 8.322656 41 H 2.145856 1.081632 2.146142 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410007 3.868921 3.377562 2.162368 1.083405 44 H 2.750520 3.990055 4.925207 4.984113 4.055967 45 H 3.461278 4.469464 5.690259 6.121074 5.430040 46 H 3.332343 3.678576 4.771547 5.477310 5.249545 47 H 4.010725 4.743411 5.667718 5.991361 5.427277 48 H 2.669067 3.205876 3.957429 4.272401 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408653 0.000000 33 H 2.985938 4.162236 0.000000 34 H 4.435170 5.011805 4.928216 0.000000 35 H 2.823030 7.125888 4.723247 3.494279 0.000000 36 H 7.844640 8.823016 8.540658 5.240522 5.211910 37 H 9.100578 8.398339 9.217995 5.625590 6.805890 38 H 10.991391 9.119308 10.834726 7.002002 8.928471 39 H 9.425162 7.399277 9.455162 4.997855 8.072672 40 H 7.126300 6.511899 7.555951 2.755405 5.623749 41 H 3.366937 5.159962 4.110258 3.168636 4.522099 42 H 3.386794 7.810719 4.654765 6.930191 6.062221 43 H 2.135497 7.896100 3.966699 6.556838 4.571278 44 H 2.819295 5.160293 2.701170 3.632107 2.565226 45 H 4.112942 4.601906 3.798859 2.537853 3.069260 46 H 4.259604 7.385569 6.174173 2.651946 3.061314 47 H 4.434026 8.584014 6.759036 3.894332 2.513393 48 H 3.078332 7.834906 5.639195 3.746437 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726984 2.457851 0.000000 39 H 6.291329 4.956958 4.302716 0.000000 40 H 4.746935 4.297683 4.956361 2.472530 0.000000 41 H 8.220941 8.792518 10.068859 7.338610 5.459828 42 H 11.094682 12.212319 13.880691 11.576575 9.511258 43 H 9.717294 11.122331 13.085493 11.532125 9.240398 44 H 5.987280 7.000776 8.946538 8.243125 6.076037 45 H 4.834377 5.445738 7.240992 6.599268 4.560240 46 H 5.817984 6.900178 8.476760 6.381341 4.041088 47 H 5.393496 7.007551 8.908209 7.555044 5.156858 48 H 6.714565 8.126161 9.937384 8.086601 5.700688 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472682 5.980974 4.535916 0.000000 45 H 4.538780 7.176200 6.086173 1.772237 0.000000 46 H 3.518028 6.437426 6.084134 4.762096 4.409459 47 H 4.912117 6.911096 6.007955 4.909451 4.851868 48 H 3.563574 5.173865 4.576161 4.425143 4.755291 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729801 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5117763395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4693218659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000298 0.000002364 0.000000729 2 9 0.000000612 0.000001766 0.000001045 3 9 -0.000000944 -0.000000404 -0.000000712 4 8 0.000000170 -0.000000562 0.000000266 5 7 0.000000296 0.000000130 -0.000000093 6 7 0.000002282 -0.000001641 0.000000902 7 7 0.000001641 -0.000001470 0.000000191 8 7 -0.000000656 0.000000433 -0.000000077 9 7 -0.000000234 -0.000002935 -0.000002345 10 6 0.000001418 -0.000000557 -0.000001333 11 6 0.000003373 -0.000000325 0.000000350 12 6 0.000000386 -0.000000412 -0.000000366 13 6 -0.000000906 0.000000635 -0.000000025 14 6 -0.000000276 0.000001597 0.000000810 15 6 -0.000001554 0.000001311 0.000000099 16 6 -0.000000230 0.000000288 0.000000520 17 6 0.000000156 0.000000669 0.000000178 18 6 0.000000177 0.000000352 0.000000329 19 6 0.000000144 -0.000002756 -0.000000813 20 6 -0.000000157 -0.000000531 -0.000000181 21 6 0.000000200 -0.000000442 -0.000000024 22 6 0.000000634 -0.000001399 -0.000000666 23 6 -0.000000117 -0.000001672 -0.000001223 24 6 -0.000000455 -0.000001753 -0.000000878 25 6 -0.000000492 -0.000001285 -0.000001106 26 6 -0.000000783 0.000000556 0.000000228 27 6 -0.000000759 0.000000005 0.000000048 28 6 -0.000001013 0.000000346 0.000000428 29 6 -0.000000702 0.000001033 0.000000008 30 6 -0.000000305 0.000001269 0.000001226 31 6 0.000000062 0.000001645 0.000000983 32 1 0.000001822 -0.000002243 -0.000000792 33 1 0.000001356 0.000000193 0.000000514 34 1 -0.000000268 -0.000000199 -0.000000587 35 1 -0.000000330 0.000001704 0.000001093 36 1 0.000000649 0.000001362 0.000000732 37 1 0.000000868 -0.000000038 0.000000043 38 1 0.000000759 -0.000001305 -0.000000526 39 1 -0.000000917 -0.000002065 -0.000001547 40 1 -0.000000914 -0.000000708 -0.000000710 41 1 -0.000000764 -0.000000408 -0.000000539 42 1 -0.000000835 0.000001004 0.000000350 43 1 -0.000000042 0.000001831 0.000001185 44 1 0.000000966 0.000000988 0.000001050 45 1 0.000001183 -0.000000086 0.000000478 46 1 -0.000001797 0.000000685 -0.000000099 47 1 -0.000001767 0.000001703 0.000000497 48 1 -0.000001637 0.000001330 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000269 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 DE= 4.23D-11 DEPred=-3.19D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00021 0.00192 0.00207 Eigenvalues --- 0.00313 0.00468 0.00666 0.00741 0.01201 Eigenvalues --- 0.01332 0.01540 0.01568 0.01771 0.01818 Eigenvalues --- 0.01875 0.01995 0.02038 0.02121 0.02150 Eigenvalues --- 0.02155 0.02159 0.02195 0.02201 0.02209 Eigenvalues --- 0.02242 0.02260 0.02296 0.02322 0.02372 Eigenvalues --- 0.02459 0.02627 0.02712 0.03051 0.03659 Eigenvalues --- 0.03960 0.04277 0.04376 0.04766 0.05059 Eigenvalues --- 0.05196 0.05490 0.05618 0.05930 0.06024 Eigenvalues --- 0.06389 0.07774 0.08536 0.08811 0.09173 Eigenvalues --- 0.10973 0.11830 0.12445 0.13101 0.13727 Eigenvalues --- 0.15169 0.15525 0.15556 0.15817 0.15838 Eigenvalues --- 0.15936 0.15973 0.16074 0.16134 0.16496 Eigenvalues --- 0.16982 0.17760 0.19132 0.19384 0.20176 Eigenvalues --- 0.20537 0.21313 0.21632 0.22346 0.22622 Eigenvalues --- 0.22781 0.23292 0.23402 0.23906 0.24301 Eigenvalues --- 0.24492 0.24820 0.25118 0.25569 0.26140 Eigenvalues --- 0.27131 0.28218 0.28790 0.29578 0.30526 Eigenvalues --- 0.31062 0.32477 0.33090 0.33417 0.34183 Eigenvalues --- 0.34226 0.34550 0.34715 0.34960 0.35274 Eigenvalues --- 0.35427 0.35473 0.35499 0.35517 0.35609 Eigenvalues --- 0.35624 0.35749 0.35794 0.36274 0.36586 Eigenvalues --- 0.36947 0.38499 0.39444 0.41248 0.41726 Eigenvalues --- 0.41930 0.42556 0.43643 0.44220 0.44974 Eigenvalues --- 0.45315 0.45950 0.46418 0.46492 0.47187 Eigenvalues --- 0.47611 0.48351 0.48604 0.49723 0.51378 Eigenvalues --- 0.52081 0.52839 0.54008 0.54466 0.59866 Eigenvalues --- 0.61721 0.63882 1.27495 Eigenvalue 1 is 9.87D-09 Eigenvector: D49 D51 D53 D73 D93 1 -0.27337 -0.25736 -0.25471 0.23657 -0.19604 D74 D17 D77 D14 D70 1 0.17622 0.16763 -0.16320 0.15218 0.14341 Eigenvalue 2 is 6.70D-06 Eigenvector: D18 D19 D15 D17 D16 1 0.31616 0.30894 0.27990 0.27759 0.27268 D14 D6 D7 D5 D53 1 0.24134 -0.20739 -0.18796 -0.16921 0.13134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-3.83039935D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31185 1.46829 -0.57850 -0.21957 0.01793 Iteration 1 RMS(Cart)= 0.00079008 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 -0.00001 0.00004 0.00004 3.27614 R2 3.24694 0.00000 0.00000 0.00002 0.00002 3.24696 R3 2.56046 0.00000 0.00000 -0.00003 -0.00003 2.56043 R4 2.54048 0.00000 0.00000 0.00002 0.00003 2.54051 R5 2.65314 0.00000 0.00000 0.00009 0.00009 2.65323 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 -0.00009 -0.00008 2.55533 R8 2.54072 0.00000 0.00000 -0.00002 -0.00002 2.54069 R9 2.73486 0.00000 0.00000 0.00002 0.00002 2.73488 R10 2.49443 0.00000 0.00000 -0.00005 -0.00004 2.49438 R11 2.56899 0.00000 0.00000 0.00002 0.00002 2.56901 R12 2.49653 0.00000 0.00000 0.00011 0.00010 2.49663 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 -0.00007 -0.00007 2.60703 R15 2.19163 0.00000 0.00000 -0.00003 -0.00003 2.19160 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04184 0.00000 0.00000 0.00003 0.00003 2.04186 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93582 R19 2.06064 0.00000 0.00000 -0.00004 -0.00004 2.06060 R20 2.06047 0.00000 0.00000 -0.00002 -0.00002 2.06045 R21 2.95538 0.00000 0.00000 0.00006 0.00006 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 -0.00002 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00003 0.00002 2.84677 R25 2.06394 0.00000 0.00000 -0.00002 -0.00002 2.06393 R26 2.06356 0.00000 0.00000 0.00004 0.00004 2.06360 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 -0.00003 -0.00003 2.06409 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00003 0.00003 2.78685 R32 2.71284 0.00000 0.00000 0.00007 0.00007 2.71291 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00005 0.00005 2.61845 R36 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R37 2.64485 0.00000 0.00000 0.00001 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00004 0.00004 2.64383 R40 2.61944 0.00000 0.00000 0.00003 0.00003 2.61947 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00003 -0.00003 2.04762 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 -0.00003 -0.00003 2.63585 R45 2.61795 0.00000 0.00000 -0.00003 -0.00003 2.61792 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61727 0.00000 0.00000 0.00003 0.00003 2.61731 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 0.00001 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00004 -0.00004 1.56311 A2 1.86167 0.00000 0.00000 0.00011 0.00011 1.86178 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00010 0.00009 1.78817 A7 1.78562 0.00000 0.00000 0.00002 0.00002 1.78564 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 -0.00007 -0.00007 2.00921 A10 2.12265 0.00000 0.00000 0.00008 0.00008 2.12274 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 -0.00004 -0.00004 1.92894 A13 2.14433 0.00000 0.00000 0.00006 0.00006 2.14439 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95456 0.00000 0.00000 0.00003 0.00003 1.95459 A16 1.90153 0.00000 0.00000 -0.00005 -0.00005 1.90148 A17 1.85947 0.00000 0.00000 0.00011 0.00011 1.85958 A18 1.93091 0.00000 0.00000 -0.00014 -0.00014 1.93078 A19 1.91786 0.00000 0.00000 0.00006 0.00006 1.91792 A20 1.89739 0.00000 0.00000 -0.00001 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00004 0.00004 1.91404 A22 1.92941 0.00000 0.00000 0.00001 0.00001 1.92941 A23 1.86923 0.00000 0.00000 -0.00005 -0.00005 1.86919 A24 1.91528 0.00000 0.00000 -0.00002 -0.00002 1.91526 A25 1.90793 0.00000 0.00000 -0.00003 -0.00004 1.90789 A26 1.92741 0.00000 0.00000 0.00005 0.00005 1.92746 A27 1.94380 0.00000 0.00001 0.00003 0.00003 1.94384 A28 1.92671 0.00000 0.00000 -0.00002 -0.00002 1.92669 A29 1.88490 0.00000 0.00000 0.00002 0.00001 1.88491 A30 1.91493 0.00000 0.00000 -0.00008 -0.00008 1.91486 A31 1.90248 0.00000 0.00000 0.00002 0.00002 1.90249 A32 1.88983 0.00000 0.00000 0.00004 0.00004 1.88987 A33 1.92241 0.00000 0.00000 0.00013 0.00013 1.92255 A34 1.92577 0.00000 0.00000 0.00002 0.00002 1.92579 A35 1.92865 0.00000 0.00000 -0.00007 -0.00007 1.92858 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 -0.00004 -0.00004 1.89633 A38 1.89103 0.00000 0.00000 -0.00004 -0.00005 1.89098 A39 1.98467 0.00000 0.00000 0.00002 0.00002 1.98469 A40 2.14566 0.00000 0.00000 -0.00002 -0.00002 2.14564 A41 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A42 1.92597 0.00000 0.00000 0.00001 0.00001 1.92599 A43 2.11008 0.00000 0.00000 0.00011 0.00011 2.11019 A44 2.24691 0.00000 0.00000 -0.00012 -0.00012 2.24679 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08173 0.00000 0.00000 0.00004 0.00004 2.08177 A47 2.20847 0.00000 0.00000 -0.00005 -0.00005 2.20842 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A51 2.10638 0.00000 0.00000 0.00002 0.00002 2.10640 A52 2.10007 0.00000 0.00000 -0.00006 -0.00006 2.10001 A53 2.07658 0.00000 0.00000 0.00003 0.00004 2.07662 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00004 0.00004 2.09958 A56 2.09547 0.00000 0.00000 -0.00003 -0.00003 2.09544 A57 2.09187 0.00000 0.00000 -0.00001 -0.00001 2.09186 A58 2.09324 0.00000 0.00000 0.00003 0.00003 2.09327 A59 2.09807 0.00000 0.00000 -0.00002 -0.00002 2.09804 A60 2.08823 0.00000 0.00000 0.00003 0.00003 2.08826 A61 2.09526 0.00000 0.00000 -0.00003 -0.00003 2.09523 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10622 A64 2.08505 0.00000 0.00000 -0.00006 -0.00006 2.08499 A65 2.09188 0.00000 0.00000 0.00007 0.00008 2.09196 A66 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A67 2.13985 0.00000 0.00000 -0.00001 -0.00001 2.13984 A68 2.04390 0.00000 0.00000 0.00001 0.00001 2.04391 A69 2.09309 0.00000 0.00000 0.00001 0.00001 2.09310 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 A73 2.07595 0.00000 0.00000 0.00001 0.00001 2.07597 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06224 A76 2.10202 0.00000 0.00000 0.00001 0.00002 2.10204 A77 2.11889 0.00000 0.00000 0.00001 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-3.13634 D30 0.94791 0.00000 -0.00001 0.00030 0.00030 0.94821 D31 3.07046 0.00000 0.00000 0.00032 0.00032 3.07078 D32 -1.09651 0.00000 -0.00001 0.00036 0.00035 -1.09616 D33 3.07290 0.00000 -0.00001 0.00016 0.00015 3.07305 D34 -1.08774 0.00000 0.00000 0.00018 0.00018 -1.08756 D35 1.02848 0.00000 -0.00001 0.00021 0.00021 1.02868 D36 -1.11504 0.00000 0.00000 0.00010 0.00010 -1.11494 D37 1.00750 0.00000 0.00000 0.00012 0.00013 1.00763 D38 3.12372 0.00000 0.00000 0.00016 0.00016 3.12387 D39 -1.04021 0.00000 -0.00002 0.00005 0.00003 -1.04017 D40 1.09155 0.00000 -0.00001 -0.00004 -0.00005 1.09149 D41 -3.12860 0.00000 -0.00002 0.00000 -0.00001 -3.12861 D42 3.12969 0.00000 -0.00001 0.00001 -0.00001 3.12968 D43 -1.02174 0.00000 -0.00001 -0.00009 -0.00010 -1.02184 D44 1.04130 0.00000 -0.00001 -0.00004 -0.00006 1.04124 D45 1.02523 0.00000 -0.00001 0.00003 0.00002 1.02525 D46 -3.12620 0.00000 -0.00001 -0.00006 -0.00007 -3.12627 D47 -1.06316 0.00000 -0.00001 -0.00002 -0.00003 -1.06319 D48 -0.02975 0.00000 0.00001 0.00005 0.00006 -0.02969 D49 -3.13889 0.00000 0.00001 0.00053 0.00053 -3.13835 D50 2.04272 0.00000 0.00001 0.00005 0.00006 2.04278 D51 -1.06641 0.00000 0.00000 0.00053 0.00053 -1.06588 D52 -2.13162 0.00000 0.00000 0.00004 0.00005 -2.13157 D53 1.04243 0.00000 0.00000 0.00052 0.00052 1.04295 D54 1.00613 0.00000 0.00000 0.00012 0.00012 1.00625 D55 3.10287 0.00000 0.00000 0.00021 0.00022 3.10309 D56 -1.08934 0.00000 0.00000 0.00013 0.00013 -1.08921 D57 -1.13242 0.00000 0.00000 0.00017 0.00018 -1.13224 D58 0.96433 0.00000 0.00000 0.00027 0.00027 0.96460 D59 3.05530 0.00000 0.00000 0.00018 0.00018 3.05548 D60 3.08407 0.00000 0.00000 0.00016 0.00016 3.08423 D61 -1.10238 0.00000 0.00000 0.00026 0.00026 -1.10212 D62 0.98860 0.00000 0.00000 0.00017 0.00017 0.98877 D63 2.36914 0.00000 0.00001 0.00009 0.00010 2.36924 D64 -0.78764 0.00000 0.00001 0.00023 0.00024 -0.78740 D65 -1.76539 0.00000 0.00002 0.00006 0.00008 -1.76531 D66 1.36101 0.00000 0.00002 0.00020 0.00022 1.36123 D67 0.30913 0.00000 0.00002 0.00006 0.00008 0.30920 D68 -2.84766 0.00000 0.00002 0.00020 0.00022 -2.84744 D69 -0.01464 0.00000 0.00000 0.00005 0.00005 -0.01459 D70 3.13785 0.00000 -0.00001 -0.00022 -0.00023 3.13762 D71 3.10411 0.00000 0.00001 0.00017 0.00018 3.10429 D72 -0.02658 0.00000 0.00000 -0.00010 -0.00010 -0.02668 D73 2.83219 0.00000 -0.00002 -0.00077 -0.00080 2.83139 D74 -0.30739 0.00000 -0.00002 -0.00055 -0.00057 -0.30796 D75 -0.32081 0.00000 -0.00001 -0.00049 -0.00050 -0.32131 D76 2.82280 0.00000 -0.00001 -0.00027 -0.00027 2.82252 D77 3.13210 0.00000 0.00001 0.00036 0.00037 3.13247 D78 -0.02834 0.00000 0.00001 0.00005 0.00005 -0.02829 D79 -0.01149 0.00000 0.00000 0.00014 0.00014 -0.01135 D80 3.11125 0.00000 0.00000 -0.00017 -0.00017 3.11108 D81 -3.13573 0.00000 -0.00001 -0.00023 -0.00024 -3.13597 D82 -0.00037 0.00000 0.00000 -0.00023 -0.00023 -0.00059 D83 0.00783 0.00000 0.00000 -0.00001 -0.00001 0.00782 D84 -3.13999 0.00000 0.00000 -0.00001 0.00000 -3.13999 D85 0.00727 0.00000 0.00000 -0.00013 -0.00013 0.00714 D86 3.13913 0.00000 0.00000 -0.00029 -0.00029 3.13884 D87 -3.11572 0.00000 0.00000 0.00018 0.00019 -3.11554 D88 0.01613 0.00000 0.00000 0.00003 0.00003 0.01616 D89 3.13837 0.00000 0.00000 -0.00031 -0.00031 3.13805 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D91 0.00649 0.00000 0.00000 -0.00015 -0.00016 0.00633 D92 -3.13119 0.00000 0.00000 0.00014 0.00014 -3.13105 D93 3.14122 0.00000 0.00000 0.00044 0.00044 -3.14153 D94 0.00261 0.00000 0.00000 0.00019 0.00019 0.00280 D95 -0.00429 0.00000 0.00000 0.00014 0.00014 -0.00415 D96 3.14028 0.00000 0.00000 -0.00011 -0.00011 3.14018 D97 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00016 D98 -3.13537 0.00000 0.00000 -0.00013 -0.00014 -3.13551 D99 3.13857 0.00000 0.00000 0.00012 0.00012 3.13869 D100 0.00323 0.00000 0.00000 0.00012 0.00011 0.00334 D101 -3.10929 0.00000 -0.00001 0.00034 0.00033 -3.10895 D102 0.02669 0.00000 0.00000 0.00024 0.00023 0.02693 D103 0.00159 0.00000 0.00000 -0.00011 -0.00011 0.00148 D104 3.13757 0.00000 0.00000 -0.00021 -0.00021 3.13736 D105 -0.02270 0.00000 0.00000 -0.00017 -0.00017 -0.02287 D106 3.10818 0.00000 0.00001 -0.00029 -0.00028 3.10790 D107 -3.13280 0.00000 0.00000 0.00029 0.00029 -3.13251 D108 -0.00193 0.00000 0.00001 0.00017 0.00018 -0.00175 D109 3.13944 0.00000 0.00001 -0.00003 -0.00003 3.13941 D110 -0.00022 0.00000 0.00000 -0.00004 -0.00004 -0.00026 D111 0.00350 0.00000 0.00000 0.00007 0.00007 0.00357 D112 -3.13616 0.00000 0.00000 0.00006 0.00006 -3.13610 D113 -3.14057 0.00000 -0.00001 0.00013 0.00012 -3.14045 D114 0.00031 0.00000 0.00000 -0.00008 -0.00008 0.00023 D115 -0.00092 0.00000 0.00000 0.00014 0.00014 -0.00078 D116 3.13995 0.00000 0.00001 -0.00007 -0.00006 3.13989 D117 0.00062 0.00000 0.00000 -0.00007 -0.00007 0.00055 D118 3.14118 0.00000 0.00001 -0.00020 -0.00019 3.14099 D119 -3.14025 0.00000 0.00000 0.00014 0.00013 -3.14011 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00033 D121 3.13188 0.00000 0.00000 -0.00020 -0.00020 3.13169 D122 0.00082 0.00000 -0.00001 -0.00008 -0.00009 0.00073 D123 -0.00870 0.00000 0.00000 -0.00008 -0.00008 -0.00878 D124 -3.13976 0.00000 -0.00001 0.00004 0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004428 0.000006 NO RMS Displacement 0.000790 0.000004 NO Predicted change in Energy=-7.649539D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992973 7.927037 6.675496 2 9 0 -2.010024 10.812435 2.836795 3 9 0 2.407417 9.474730 -0.003904 4 8 0 1.072679 8.393119 4.466212 5 7 0 1.118719 11.165801 5.086149 6 7 0 2.148117 10.902277 5.922454 7 7 0 2.707987 12.540621 4.467695 8 7 0 -0.511169 7.357934 6.485410 9 7 0 3.789548 4.285432 11.980891 10 6 0 3.072149 11.751232 5.512866 11 6 0 1.472900 12.137769 4.227399 12 6 0 -0.104794 10.394971 5.143852 13 6 0 -0.065091 9.168441 4.191156 14 6 0 -1.365320 8.318056 4.370559 15 6 0 -1.372961 7.102609 3.432273 16 6 0 -1.498858 7.858225 5.798878 17 6 0 -2.209192 7.236081 8.039510 18 6 0 -0.890806 7.007627 7.764629 19 6 0 2.997947 4.747448 11.270315 20 6 0 0.109876 6.430380 8.681294 21 6 0 -0.107956 6.401291 10.064082 22 6 0 0.833243 5.847147 10.916736 23 6 0 2.017708 5.318755 10.390702 24 6 0 2.251120 5.350323 9.011614 25 6 0 1.300619 5.903428 8.167770 26 6 0 0.060002 9.653025 2.749325 27 6 0 1.185216 9.327606 1.994070 28 6 0 1.309566 9.803438 0.698967 29 6 0 0.348350 10.604443 0.105050 30 6 0 -0.779809 10.935485 0.847263 31 6 0 -0.902404 10.458876 2.141104 32 1 0 4.040991 11.807328 5.988563 33 1 0 0.808747 12.516070 3.463668 34 1 0 0.910217 7.951165 5.318751 35 1 0 -2.220453 8.955096 4.134355 36 1 0 -2.757355 7.022629 8.944953 37 1 0 -1.010825 6.829612 10.485211 38 1 0 0.659245 5.830268 11.986425 39 1 0 3.169979 4.941525 8.607141 40 1 0 1.475342 5.924553 7.098604 41 1 0 1.959399 8.708194 2.426383 42 1 0 0.480476 10.959381 -0.909737 43 1 0 -1.563703 11.559107 0.434502 44 1 0 -0.944860 11.045257 4.898011 45 1 0 -0.212231 10.059761 6.175810 46 1 0 -0.492760 6.482119 3.613165 47 1 0 -2.268727 6.499960 3.598859 48 1 0 -1.364650 7.424943 2.388683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901768 0.000000 3 F 8.727769 5.419670 0.000000 4 O 4.650558 4.243954 4.788877 0.000000 5 N 5.470066 3.869560 5.516258 2.841515 0.000000 6 N 5.987481 5.178755 6.101381 3.094040 1.352225 7 N 7.659012 5.282621 5.430030 4.458251 2.190522 8 N 2.553304 5.243332 7.423622 2.767190 4.371992 9 N 9.349390 12.643232 13.132952 8.984703 10.100014 10 C 7.263737 5.819895 6.004922 4.046021 2.083436 11 C 6.608136 3.977569 5.086160 3.773541 1.344477 12 C 4.096121 3.021041 5.801503 2.419308 1.447236 13 C 4.035532 2.884402 4.879102 1.404029 2.488346 14 C 2.848663 2.998333 5.891296 2.441029 3.846059 15 C 3.717878 3.810938 5.632542 2.952220 5.045127 16 C 1.733659 4.214568 7.179439 2.945320 4.277821 17 C 1.718217 6.316504 9.540500 4.987773 5.936332 18 C 2.539809 6.325564 8.792894 4.080983 5.338807 19 C 8.192269 11.532047 12.239442 7.955715 9.108823 20 C 3.986336 7.606217 9.485748 4.748289 6.030509 21 C 4.704650 8.678117 10.823006 6.057840 6.998936 22 C 6.078979 9.900691 11.614549 6.938917 7.897171 23 C 6.761125 10.171757 11.201421 6.741245 7.945716 24 C 6.292647 9.280108 9.915379 5.595357 7.107137 25 C 4.975621 7.967308 8.986404 4.466772 6.100987 26 C 5.264457 2.374214 3.622487 2.358088 2.978275 27 C 6.429199 3.622771 2.346768 2.645262 3.597824 28 C 7.599448 4.075299 1.344379 4.029547 4.597806 29 C 7.842430 3.614917 2.351144 4.943110 5.071483 30 C 6.922221 2.342394 3.607866 4.795009 4.650334 31 C 5.598338 1.354922 4.065036 3.684349 3.641150 32 H 8.062579 6.894798 6.634700 4.773390 3.124993 33 H 6.769648 3.352732 4.881552 4.251291 2.133484 34 H 4.132339 4.782759 5.735287 0.973931 3.229778 35 H 2.847997 2.275445 6.229959 3.357181 4.116212 36 H 2.454365 7.227083 10.619309 6.050333 6.861501 37 H 4.432514 8.680988 11.344716 6.558498 7.244816 38 H 6.777986 10.754660 12.653308 7.955674 8.734577 39 H 7.115231 9.726095 9.761227 5.784416 7.439534 40 H 4.914753 7.362213 7.994882 3.631177 5.625641 41 H 6.571998 4.511384 2.587391 2.246430 3.717651 42 H 8.876695 4.501188 2.595732 5.986421 6.033293 43 H 7.361029 2.554943 4.506287 5.764431 5.384041 44 H 4.132495 2.331821 6.142726 3.360171 2.075641 45 H 3.539876 3.866213 6.737484 2.711350 2.045022 46 H 4.209124 4.653652 5.518146 2.613466 5.167535 47 H 3.467965 4.386925 6.610255 3.937174 5.954569 48 H 4.613057 3.477415 4.914732 3.345753 5.238078 6 7 8 9 10 6 N 0.000000 7 N 2.261404 0.000000 8 N 4.466664 6.426070 0.000000 9 N 9.120394 11.214546 7.624746 0.000000 10 C 1.319970 1.359460 5.752136 9.903948 0.000000 11 C 2.203536 1.321162 5.646412 11.275757 2.087925 12 C 2.437045 3.601768 3.344924 9.961801 3.473986 13 C 3.301798 4.374703 2.956438 9.969052 4.273172 14 C 4.629343 5.867821 2.474672 10.037524 5.725617 15 C 5.747736 6.877369 3.182691 10.376265 6.759998 16 C 4.752047 6.433849 1.302746 8.885346 6.010940 17 C 6.075283 8.066886 2.305073 7.760521 7.393449 18 C 5.272282 7.378015 1.379580 6.862429 6.578543 19 C 8.197789 10.348587 6.482580 1.159746 9.066791 20 C 5.635910 7.863818 2.463323 5.387776 6.864798 21 C 6.519342 8.771571 3.726210 4.831310 7.710285 22 C 7.226761 9.481950 4.870993 3.508721 8.311000 23 C 7.152479 9.365566 5.079840 2.595357 8.141369 24 C 6.354346 8.517999 4.247640 3.509610 7.340774 25 C 5.545105 7.728103 2.868536 4.832450 6.662105 26 C 3.998701 4.278180 4.421766 11.311162 4.594852 27 C 4.340388 4.331410 5.189360 11.486629 4.670803 28 C 5.403280 4.863235 6.540526 12.801583 5.483997 29 C 6.096726 5.324410 7.210242 13.885509 6.162685 30 C 5.859301 5.277187 6.682794 13.749905 6.104987 31 C 4.878616 4.773008 5.351813 12.527859 5.369920 32 H 2.099157 2.151200 6.384835 9.620298 1.080782 33 H 3.231698 2.148437 6.122048 12.213585 3.147567 34 H 3.256673 5.001937 1.932188 8.130945 4.376316 35 H 5.106195 6.103821 3.316631 10.931332 6.142500 36 H 6.946281 8.964599 3.347706 7.718232 8.253606 37 H 6.883623 9.091517 4.065365 5.635024 8.100447 38 H 8.044486 10.283845 5.827933 3.490752 9.098730 39 H 6.616820 8.665720 4.887906 3.492351 7.480389 40 H 5.158846 7.225887 2.525235 5.646149 6.246162 41 H 4.131843 4.406226 4.939899 10.686389 4.474893 42 H 7.033003 6.031492 8.285046 14.888246 6.970913 43 H 6.657827 5.956286 7.441181 14.658880 6.878795 44 H 3.261355 3.970462 4.037856 10.875526 4.124658 45 H 2.518981 4.195235 2.735889 9.113511 3.753361 46 H 5.643124 6.905102 3.002862 9.653105 6.639351 47 H 6.654923 7.874778 3.486733 10.576639 7.730733 48 H 6.076094 6.861400 4.185222 11.332817 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344195 1.553571 0.000000 14 C 4.760903 2.549605 1.563949 0.000000 15 C 5.838150 3.921403 2.560096 1.535497 0.000000 16 C 5.442003 2.967752 2.521334 1.506443 2.487494 17 C 7.219179 4.774088 4.810511 3.917141 4.684414 18 C 6.664643 4.354353 4.256834 3.669073 4.360139 19 C 10.322077 8.891291 8.890550 8.910329 9.278283 20 C 7.366770 5.317665 5.262027 4.931729 5.495718 21 C 8.335056 6.337046 6.492320 6.137683 6.787708 22 C 9.204798 7.408697 7.554563 7.334269 7.903209 23 C 9.207718 7.602790 7.588972 7.528798 7.943457 24 C 8.340490 6.779262 6.571124 6.589800 6.879936 25 C 7.377209 5.594035 5.323433 5.230341 5.568752 26 C 3.217909 2.512251 1.526220 2.538127 3.004068 27 C 3.601047 3.567145 2.532940 3.629343 3.682840 28 C 4.233864 4.701843 3.806348 4.779327 4.686298 29 C 4.539765 5.063472 4.350781 5.134083 5.127979 30 C 4.236213 4.382747 3.849010 4.428021 4.661012 31 C 3.579578 3.107533 2.563012 3.125359 3.626716 32 H 3.131450 4.460473 5.201375 6.634844 7.614452 33 H 1.080507 2.855982 3.535456 4.813766 5.836642 34 H 4.362948 2.651985 1.924697 2.492337 3.080868 35 H 4.876364 2.751062 2.166641 1.092184 2.154732 36 H 8.143404 5.732115 5.869530 4.953885 5.684417 37 H 8.573543 6.485584 6.780831 6.303182 7.067504 38 H 10.032402 8.260815 8.510833 8.263738 8.883819 39 H 8.593495 7.242830 6.916171 7.065305 7.217192 40 H 6.844551 5.128599 4.620498 4.608736 4.789847 41 H 3.904142 3.806671 2.724850 3.871148 3.833320 42 H 5.363178 6.107949 5.433619 6.185879 6.096144 43 H 4.893044 5.065729 4.698252 5.102579 5.374326 44 H 2.736579 1.090422 2.189995 2.809381 4.228018 45 H 3.309697 1.090342 2.180586 2.760812 4.197504 46 H 6.018927 4.219471 2.780881 2.169256 1.092009 47 H 6.795567 4.716007 3.511071 2.171897 1.092398 48 H 5.800284 4.242553 2.824455 2.173817 1.092267 16 17 18 19 20 16 C 0.000000 17 C 2.431475 0.000000 18 C 2.226526 1.365977 0.000000 19 C 7.735296 6.614052 5.702687 0.000000 20 C 3.596538 2.537541 1.474738 4.228031 0.000000 21 C 4.716908 3.034955 2.503593 3.719789 1.400143 22 C 5.972905 4.411799 3.775557 2.453630 2.420872 23 C 6.316643 5.202972 4.267083 1.435611 2.792420 24 C 5.538373 4.939175 3.764748 2.454167 2.420859 25 C 4.155713 3.756486 2.486790 3.720618 1.399734 26 C 3.866669 6.243150 5.749387 10.261748 6.751014 27 C 4.882612 7.241811 6.556792 10.502978 7.366765 28 C 6.138419 8.535605 7.910865 11.839217 8.748389 29 C 6.585862 8.991249 8.552295 12.883629 9.541050 30 C 5.874100 8.213230 7.955522 12.696584 9.080723 31 C 4.527522 6.847284 6.598128 11.453193 7.747746 32 H 6.805977 8.010460 7.107332 8.878443 7.184430 33 H 5.698576 7.610819 7.192335 11.228883 8.046593 34 H 2.458211 4.200546 3.180608 7.074145 3.776245 35 H 2.120015 4.266776 4.328913 9.790706 5.699059 36 H 3.489961 1.079755 2.208483 6.611147 2.939607 37 H 4.822649 2.753680 2.729040 4.584981 2.160897 38 H 6.859719 5.077635 4.648913 2.674854 3.403797 39 H 6.179929 5.875600 4.633420 2.675772 3.403883 40 H 3.778126 4.022586 2.686130 4.594243 2.150643 41 H 4.904662 7.145031 6.285895 9.745831 6.908913 42 H 7.651173 10.059141 9.630234 13.902498 10.613061 43 H 6.517458 8.771623 8.654451 13.587575 9.854658 44 H 3.357924 5.096801 4.952058 9.788482 6.059933 45 H 2.577644 3.928664 3.507183 8.029937 4.421946 46 H 2.771866 4.806988 4.203481 8.592210 5.104094 47 H 2.697715 4.501645 4.417017 9.468917 5.611928 48 H 3.440228 5.716709 5.412899 10.251079 6.539138 21 22 23 24 25 21 C 0.000000 22 C 1.385623 0.000000 23 C 2.407699 1.399595 0.000000 24 C 2.788810 2.426252 1.399057 0.000000 25 C 2.414114 2.788982 2.407796 1.386164 0.000000 26 C 8.006726 9.043739 9.000508 7.907624 6.705085 27 C 8.681054 9.583915 9.341699 8.136391 7.060657 28 C 10.064261 10.967311 10.702503 9.477176 8.425745 29 C 10.819289 11.821994 11.684172 10.514428 9.381568 30 C 10.293689 11.396815 11.421513 10.345878 9.123573 31 C 8.936930 10.064404 10.149077 9.123921 7.869315 32 H 7.940331 8.372591 8.097782 7.350877 6.864009 33 H 9.044132 10.001167 10.062143 9.176496 8.130040 34 H 5.094796 5.980823 5.820722 4.711649 3.530234 35 H 6.793101 8.061333 8.386111 7.535052 6.162716 36 H 2.942418 4.261699 5.272059 5.280707 4.280628 37 H 1.084427 2.133550 3.385799 3.872992 3.401636 38 H 2.147107 1.083880 2.157174 3.407919 3.872833 39 H 3.872784 3.408037 2.156645 1.083982 2.147746 40 H 3.395316 3.872520 3.391026 2.142704 1.083554 41 H 8.241978 9.029945 8.655754 7.397680 6.423724 42 H 11.897359 12.888943 12.723194 11.533860 10.422881 43 H 11.020484 12.175757 12.283909 11.254720 9.999724 44 H 6.996794 8.149052 8.469905 7.718050 6.493990 45 H 5.339844 6.427714 6.724215 6.024009 4.850951 46 H 6.462889 7.450075 7.320579 6.160608 4.929049 47 H 6.817461 7.974942 8.117752 7.144830 5.828467 48 H 7.844672 8.946946 8.939165 7.825667 6.543433 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405826 1.385342 0.000000 29 C 2.824983 2.428797 1.385020 0.000000 30 C 2.442912 2.785994 2.380967 1.390400 0.000000 31 C 1.394831 2.378981 2.720693 2.393970 1.384272 32 H 5.566144 5.500949 6.281407 7.049699 7.101632 33 H 3.044328 3.530970 3.905478 3.891863 3.444899 34 H 3.197053 3.608838 4.993275 5.876926 5.635295 35 H 2.757878 4.039575 4.998261 5.055136 4.099069 36 H 7.296732 8.316944 9.605677 10.030887 9.208350 37 H 8.304353 9.119323 10.488014 11.128543 10.478626 38 H 10.014818 10.599772 11.983977 12.808453 12.337545 39 H 8.135368 8.179835 9.467764 10.597914 10.570907 40 H 5.900926 6.141759 7.485225 8.490070 8.323125 41 H 2.145858 1.081630 2.146115 3.402914 3.867518 42 H 3.907953 3.404622 2.147446 1.083158 2.162392 43 H 3.409981 3.868903 3.377572 2.162376 1.083406 44 H 2.750438 3.990040 4.925090 4.983893 4.055594 45 H 3.461264 4.469436 5.690112 6.120871 5.429774 46 H 3.332628 3.678840 4.772011 5.477946 5.250245 47 H 4.010799 4.743485 5.668026 5.991876 5.427894 48 H 2.669090 3.205880 3.957754 4.273005 3.878391 31 32 33 34 35 31 C 0.000000 32 H 6.407685 0.000000 33 H 2.984839 4.162308 0.000000 34 H 4.435273 5.012024 4.928487 0.000000 35 H 2.823412 7.125939 4.722967 3.494534 0.000000 36 H 7.844807 8.823327 8.540460 5.240478 5.211962 37 H 9.099859 8.397520 9.216763 5.624998 6.805458 38 H 10.990592 9.117883 10.833267 7.001362 8.928170 39 H 9.425238 7.399653 9.455393 4.997796 8.072876 40 H 7.126750 6.513201 7.556798 2.755794 5.624044 41 H 3.366926 5.160114 4.110946 3.168544 4.522090 42 H 3.386812 7.809151 4.653785 6.930231 6.062594 43 H 2.135489 7.894416 3.964864 6.556936 4.571773 44 H 2.818897 5.160307 2.701067 3.632043 2.564973 45 H 4.112723 4.602059 3.798890 2.537837 3.069330 46 H 4.260207 7.386153 6.174531 2.652445 3.061401 47 H 4.434513 8.584368 6.758898 3.894831 2.513320 48 H 3.078914 7.834883 5.639044 3.746629 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336668 0.000000 38 H 4.727095 2.457939 0.000000 39 H 6.291137 4.956929 4.302698 0.000000 40 H 4.746631 4.297589 4.956379 2.472615 0.000000 41 H 8.220746 8.791816 10.068131 7.338602 5.460094 42 H 11.094886 12.211627 13.879869 11.576658 9.511718 43 H 9.717624 11.121626 13.084648 11.532223 9.240901 44 H 5.987021 6.999488 8.945104 8.242882 6.076315 45 H 4.834250 5.444497 7.239566 6.599019 4.560636 46 H 5.817947 6.900302 8.477235 6.381919 4.041360 47 H 5.393762 7.008056 8.909140 7.555868 5.157263 48 H 6.714623 8.126092 9.937594 8.086993 5.700884 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950509 2.518992 0.000000 44 H 4.472754 5.980710 4.535407 0.000000 45 H 4.538823 7.175942 6.085815 1.772208 0.000000 46 H 3.518088 6.438145 6.084950 4.762085 4.409691 47 H 4.912031 6.911728 6.008759 4.909190 4.852014 48 H 3.563349 5.174584 4.577090 4.424886 4.755278 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.774392 1.771291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320342 0.0729879 0.0655384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5358840323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4934285321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.001356 -0.000131 0.000119 Rot= 1.000000 0.000004 0.000014 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3643 3486. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 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 0.000015553 -0.000000851 0.000007785 2 9 -0.000019763 -0.000005044 0.000000582 3 9 -0.000011124 0.000003757 0.000002704 4 8 -0.000011624 0.000019511 -0.000011944 5 7 -0.000010266 -0.000010040 -0.000007328 6 7 0.000008721 -0.000037597 0.000058962 7 7 -0.000038765 -0.000010943 -0.000015711 8 7 0.000010204 -0.000000058 -0.000016271 9 7 0.000017427 -0.000015529 0.000032833 10 6 -0.000009190 0.000016515 -0.000043023 11 6 0.000059486 0.000033863 0.000006995 12 6 0.000003480 0.000001812 -0.000019089 13 6 0.000018895 -0.000034178 0.000015344 14 6 0.000027703 -0.000018538 0.000012603 15 6 0.000004033 -0.000002345 -0.000014291 16 6 -0.000008551 0.000019499 -0.000006054 17 6 0.000002926 -0.000004186 0.000006776 18 6 -0.000010139 0.000002483 0.000034757 19 6 -0.000028432 0.000007810 -0.000069056 20 6 0.000001115 0.000003265 -0.000006876 21 6 0.000019562 0.000003648 0.000007796 22 6 -0.000004238 0.000001654 -0.000015357 23 6 -0.000002203 0.000009359 0.000007035 24 6 0.000006400 0.000008932 0.000004631 25 6 -0.000003071 -0.000016180 0.000023041 26 6 0.000019092 0.000013919 0.000015332 27 6 -0.000003051 -0.000007752 0.000008054 28 6 -0.000006207 0.000000827 -0.000024348 29 6 0.000007886 0.000002128 0.000019061 30 6 0.000000114 0.000004397 -0.000001618 31 6 0.000003714 -0.000006889 -0.000014108 32 1 -0.000006076 -0.000003740 0.000001826 33 1 0.000007620 -0.000002432 0.000010214 34 1 -0.000019866 0.000002425 -0.000004360 35 1 -0.000006600 0.000007821 -0.000003483 36 1 -0.000010131 -0.000000654 -0.000003768 37 1 -0.000009619 -0.000002479 0.000009331 38 1 -0.000006369 -0.000003065 -0.000002304 39 1 -0.000002935 -0.000005550 -0.000004027 40 1 0.000009585 -0.000003048 -0.000010847 41 1 -0.000001473 -0.000002478 0.000000058 42 1 -0.000002404 -0.000001274 -0.000003075 43 1 -0.000000371 0.000000227 -0.000001252 44 1 -0.000007574 0.000012923 0.000006516 45 1 0.000010072 -0.000002805 0.000007071 46 1 -0.000011617 0.000016472 0.000007055 47 1 -0.000000703 0.000002689 0.000005045 48 1 -0.000001225 0.000001719 -0.000013219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069056 RMS 0.000015668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059840 RMS 0.000010160 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 DE= 8.47D-08 DEPred=-7.65D-10 R=-1.11D+02 Trust test=-1.11D+02 RLast= 2.44D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00039 0.00173 0.00257 Eigenvalues --- 0.00468 0.00578 0.00719 0.01044 0.01267 Eigenvalues --- 0.01369 0.01431 0.01560 0.01770 0.01892 Eigenvalues --- 0.01950 0.02046 0.02077 0.02109 0.02137 Eigenvalues --- 0.02151 0.02164 0.02190 0.02198 0.02220 Eigenvalues --- 0.02240 0.02250 0.02263 0.02318 0.02402 Eigenvalues --- 0.02478 0.02626 0.02983 0.03389 0.03815 Eigenvalues --- 0.04169 0.04482 0.04805 0.05021 0.05144 Eigenvalues --- 0.05409 0.05501 0.05824 0.06093 0.06368 Eigenvalues --- 0.06481 0.07485 0.08628 0.08838 0.09116 Eigenvalues --- 0.10419 0.12191 0.12401 0.12995 0.13797 Eigenvalues --- 0.15114 0.15379 0.15569 0.15794 0.15878 Eigenvalues --- 0.15940 0.15978 0.16031 0.16116 0.16823 Eigenvalues --- 0.17519 0.18316 0.18986 0.19389 0.20213 Eigenvalues --- 0.21178 0.21795 0.22092 0.22447 0.22741 Eigenvalues --- 0.22797 0.22974 0.23571 0.23762 0.24392 Eigenvalues --- 0.24797 0.24920 0.25050 0.25898 0.26063 Eigenvalues --- 0.27293 0.27583 0.28550 0.30009 0.30685 Eigenvalues --- 0.31887 0.32555 0.33367 0.33991 0.34144 Eigenvalues --- 0.34349 0.34566 0.34812 0.35110 0.35200 Eigenvalues --- 0.35343 0.35433 0.35506 0.35536 0.35621 Eigenvalues --- 0.35651 0.35773 0.36019 0.36605 0.36621 Eigenvalues --- 0.37575 0.38515 0.38987 0.39913 0.40443 Eigenvalues --- 0.41849 0.42532 0.43456 0.44219 0.44486 Eigenvalues --- 0.45709 0.46090 0.46375 0.46826 0.47207 Eigenvalues --- 0.47548 0.48202 0.49062 0.49560 0.50605 Eigenvalues --- 0.51624 0.52009 0.53498 0.54168 0.59926 Eigenvalues --- 0.61696 0.65544 1.25763 Eigenvalue 1 is 1.34D-08 Eigenvector: D64 D63 D66 D65 D73 1 0.25036 0.25009 0.24620 0.24593 -0.23157 D68 D67 D74 D75 D76 1 0.22869 0.22842 -0.21720 -0.17389 -0.15952 Eigenvalue 2 is 7.44D-06 Eigenvector: D6 D7 D5 D18 D17 1 -0.27061 -0.24536 -0.24241 0.23500 0.23443 D65 D19 D15 D14 D67 1 0.23110 0.22625 0.22418 0.22361 0.22064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-5.11411877D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00472 0.22514 1.10176 -0.25414 -0.07748 Iteration 1 RMS(Cart)= 0.00078332 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27614 0.00000 -0.00004 -0.00001 -0.00005 3.27609 R2 3.24696 -0.00001 -0.00002 0.00001 -0.00001 3.24695 R3 2.56043 0.00001 0.00003 0.00000 0.00003 2.56046 R4 2.54051 -0.00001 -0.00002 -0.00001 -0.00003 2.54048 R5 2.65323 -0.00004 -0.00008 0.00000 -0.00008 2.65315 R6 1.84046 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55533 0.00002 0.00009 0.00002 0.00010 2.55544 R8 2.54069 0.00002 0.00002 0.00001 0.00003 2.54072 R9 2.73488 0.00000 -0.00002 0.00000 -0.00001 2.73487 R10 2.49438 0.00002 0.00004 0.00000 0.00004 2.49443 R11 2.56901 -0.00001 -0.00002 -0.00001 -0.00003 2.56898 R12 2.49663 -0.00006 -0.00011 -0.00001 -0.00012 2.49652 R13 2.46183 0.00000 0.00001 0.00000 0.00001 2.46184 R14 2.60703 0.00003 0.00007 0.00001 0.00007 2.60710 R15 2.19160 0.00004 0.00003 0.00000 0.00003 2.19163 R16 2.04238 -0.00001 -0.00001 0.00000 -0.00002 2.04237 R17 2.04186 -0.00001 -0.00003 0.00000 -0.00003 2.04183 R18 2.93582 0.00001 0.00001 0.00000 0.00001 2.93583 R19 2.06060 0.00001 0.00004 0.00000 0.00004 2.06064 R20 2.06045 0.00001 0.00002 0.00000 0.00003 2.06047 R21 2.95544 -0.00002 -0.00006 0.00000 -0.00005 2.95539 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90167 0.00000 0.00001 0.00000 0.00002 2.90168 R24 2.84677 0.00000 -0.00002 0.00000 -0.00002 2.84674 R25 2.06393 0.00001 0.00002 0.00000 0.00001 2.06394 R26 2.06360 -0.00002 -0.00004 0.00001 -0.00003 2.06356 R27 2.06433 0.00000 0.00000 0.00000 -0.00001 2.06432 R28 2.06409 0.00001 0.00003 0.00000 0.00003 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78685 -0.00001 -0.00003 0.00000 -0.00003 2.78682 R32 2.71291 -0.00003 -0.00007 -0.00001 -0.00008 2.71283 R33 2.64589 0.00000 0.00001 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Maximum Force 0.000060 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004103 0.000006 NO RMS Displacement 0.000783 0.000004 NO Predicted change in Energy=-8.482008D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992677 7.927602 6.675682 2 9 0 -2.010632 10.811614 2.836287 3 9 0 2.407122 9.474518 -0.004207 4 8 0 1.072927 8.393820 4.466413 5 7 0 1.118806 11.166285 5.086213 6 7 0 2.148005 10.902847 5.922878 7 7 0 2.708356 12.540737 4.467697 8 7 0 -0.510900 7.358506 6.485685 9 7 0 3.788469 4.283261 11.980742 10 6 0 3.072219 11.751554 5.513110 11 6 0 1.473316 12.138010 4.227299 12 6 0 -0.104771 10.395558 5.143754 13 6 0 -0.064915 9.168905 4.191213 14 6 0 -1.365004 8.318377 4.370726 15 6 0 -1.372428 7.102835 3.432547 16 6 0 -1.498574 7.858764 5.799098 17 6 0 -2.208992 7.236622 8.039735 18 6 0 -0.890583 7.008205 7.764934 19 6 0 2.997393 4.745977 11.270010 20 6 0 0.110053 6.430761 8.681501 21 6 0 -0.108118 6.400762 10.064225 22 6 0 0.832877 5.846073 10.916711 23 6 0 2.017529 5.318170 10.390623 24 6 0 2.251357 5.350768 9.011655 25 6 0 1.301001 5.904282 8.167947 26 6 0 0.060046 9.653252 2.749279 27 6 0 1.185283 9.327890 1.994035 28 6 0 1.309280 9.803169 0.698677 29 6 0 0.347719 10.603564 0.104538 30 6 0 -0.780509 10.934481 0.846695 31 6 0 -0.902789 10.458388 2.140748 32 1 0 4.040943 11.807677 5.989026 33 1 0 0.809335 12.516203 3.463385 34 1 0 0.910257 7.951718 5.318840 35 1 0 -2.220221 8.955270 4.134394 36 1 0 -2.757333 7.023102 8.945059 37 1 0 -1.011213 6.828548 10.485454 38 1 0 0.658488 5.828283 11.986321 39 1 0 3.170319 4.942259 8.607123 40 1 0 1.476053 5.926082 7.098834 41 1 0 1.959699 8.708885 2.426515 42 1 0 0.479549 10.958001 -0.910466 43 1 0 -1.564743 11.557504 0.433675 44 1 0 -0.944807 11.045893 4.897843 45 1 0 -0.212262 10.060406 6.175741 46 1 0 -0.492050 6.482665 3.613563 47 1 0 -2.268005 6.499964 3.599313 48 1 0 -1.364239 7.424993 2.388887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901315 0.000000 3 F 8.727640 5.419666 0.000000 4 O 4.650523 4.243981 4.788990 0.000000 5 N 5.469897 3.870574 5.516721 2.841270 0.000000 6 N 5.987104 5.179732 6.102262 3.093913 1.352279 7 N 7.658851 5.283958 5.430504 4.457752 2.190514 8 N 2.553270 5.243210 7.423682 2.767281 4.371915 9 N 9.349268 12.643972 13.133783 8.985322 10.101369 10 C 7.263411 5.821017 6.005667 4.045629 2.083411 11 C 6.608117 3.978962 5.086436 3.773122 1.344493 12 C 4.096048 3.021558 5.801674 2.419239 1.447229 13 C 4.035494 2.884463 4.879130 1.403986 2.488323 14 C 2.848657 2.997927 5.891149 2.440975 3.846013 15 C 3.717980 3.810232 5.632153 2.952166 5.045045 16 C 1.733632 4.214235 7.179378 2.945328 4.277684 17 C 1.718213 6.316311 9.540529 4.987858 5.936310 18 C 2.539795 6.325503 8.793015 4.081120 5.338803 19 C 8.192162 11.532560 12.239913 7.956083 9.109818 20 C 3.986323 7.606293 9.485910 4.748441 6.030660 21 C 4.704694 8.678609 10.823480 6.058271 6.999725 22 C 6.078976 9.901282 11.615089 6.939379 7.898172 23 C 6.761071 10.172118 11.201763 6.741525 7.946377 24 C 6.292593 9.280116 9.915409 5.595363 7.107180 25 C 4.975575 7.967146 8.986333 4.466673 6.100734 26 C 5.264374 2.374254 3.622485 2.358102 2.978507 27 C 6.429150 3.622803 2.346777 2.645328 3.598011 28 C 7.599289 4.075311 1.344363 4.029636 4.598352 29 C 7.842127 3.614908 2.351108 4.943162 5.072309 30 C 6.921857 2.342387 3.607841 4.795054 4.651305 31 C 5.598048 1.354939 4.065014 3.684374 3.641940 32 H 8.062151 6.895902 6.635649 4.773037 3.124954 33 H 6.769742 3.354265 4.881492 4.250833 2.133453 34 H 4.132130 4.782642 5.735360 0.973934 3.229714 35 H 2.847970 2.274867 6.229762 3.357125 4.116266 36 H 2.454298 7.226858 10.619341 6.050458 6.861568 37 H 4.432660 8.681786 11.345446 6.559159 7.246016 38 H 6.777981 10.755506 12.654071 7.956303 8.735997 39 H 7.115143 9.725952 9.761089 5.784273 7.439356 40 H 4.914741 7.361705 7.994465 3.630686 5.624766 41 H 6.572051 4.511420 2.587429 2.246511 3.717514 42 H 8.876335 4.501177 2.595682 5.986481 6.034252 43 H 7.360560 2.554939 4.506250 5.764475 5.385220 44 H 4.132580 2.332569 6.142861 3.360189 2.075687 45 H 3.539704 3.866575 6.737669 2.711276 2.044940 46 H 4.209223 4.652961 5.517666 2.613240 5.167190 47 H 3.468046 4.386203 6.609852 3.937053 5.954487 48 H 4.613137 3.476663 4.914327 3.345821 5.238162 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466417 6.425839 0.000000 9 N 9.121829 11.215989 7.624786 0.000000 10 C 1.319994 1.359446 5.751826 9.905487 0.000000 11 C 2.203593 1.321100 5.646333 11.277097 2.087858 12 C 2.437084 3.601740 3.345056 9.963026 3.473962 13 C 3.301853 4.374555 2.956526 9.969697 4.273066 14 C 4.629243 5.867708 2.474651 10.037569 5.725442 15 C 5.747633 6.877144 3.182648 10.375765 6.759749 16 C 4.751769 6.433643 1.302750 8.885368 6.010636 17 C 6.075008 8.066809 2.305091 7.760374 7.393215 18 C 5.272042 7.377875 1.379619 6.862352 6.578287 19 C 8.198800 10.349555 6.482530 1.159762 9.067833 20 C 5.635850 7.863786 2.463311 5.387717 6.864689 21 C 6.519940 8.772283 3.726320 4.831173 7.710912 22 C 7.227648 9.482918 4.871056 3.508570 8.311935 23 C 7.153068 9.366096 5.079810 2.595331 8.141924 24 C 6.354275 8.517750 4.247541 3.509667 7.340551 25 C 5.544673 7.727550 2.868407 4.832454 6.661528 26 C 3.999099 4.278327 4.421828 11.311846 4.595086 27 C 4.340867 4.331414 5.189453 11.487348 4.671034 28 C 5.404168 4.863868 6.540558 12.802373 5.484790 29 C 6.097842 5.325636 7.210177 13.886296 6.163881 30 C 5.860445 5.278626 6.682701 13.750683 6.106271 31 C 4.879487 4.774017 5.351758 12.528590 5.370827 32 H 2.099120 2.151187 6.384439 9.621915 1.080774 33 H 3.231727 2.148377 6.122022 12.214824 3.147491 34 H 3.256692 5.001670 1.932127 8.131582 4.376136 35 H 5.106185 6.103895 3.316625 10.931477 6.142473 36 H 6.946104 8.964644 3.347758 7.718136 8.253497 37 H 6.884597 9.092727 4.065627 5.634831 8.101518 38 H 8.045820 10.285364 5.828040 3.490545 9.100203 39 H 6.616564 8.665168 4.887753 3.492519 7.479909 40 H 5.157769 7.224619 2.525029 5.646163 6.244869 41 H 4.132006 4.405678 4.940065 10.687086 4.474662 42 H 7.034300 6.033015 8.284950 14.889068 6.972373 43 H 6.659161 5.958142 7.441034 14.659681 6.880387 44 H 3.261387 3.970540 4.038111 10.876790 4.124683 45 H 2.518830 4.195171 2.735967 9.114784 3.753248 46 H 5.642769 6.904519 3.002755 9.652456 6.638786 47 H 6.654734 7.874593 3.486496 10.575585 7.730447 48 H 6.076217 6.861364 4.185255 11.332456 6.939888 11 12 13 14 15 11 C 0.000000 12 C 2.523171 0.000000 13 C 3.344106 1.553577 0.000000 14 C 4.760907 2.549596 1.563923 0.000000 15 C 5.838054 3.921378 2.560040 1.535505 0.000000 16 C 5.441933 2.967741 2.521338 1.506431 2.487551 17 C 7.219257 4.774236 4.810604 3.917159 4.684434 18 C 6.664667 4.354566 4.256975 3.669097 4.360128 19 C 10.323020 8.892254 8.890972 8.910256 9.277712 20 C 7.366892 5.318027 5.262198 4.931700 5.495539 21 C 8.335866 6.337937 6.492824 6.137829 6.787529 22 C 9.205807 7.409725 7.555102 7.334363 7.902881 23 C 9.208309 7.603529 7.589296 7.528740 7.943026 24 C 8.340388 6.779520 6.571145 6.589612 6.879535 25 C 7.376840 5.594059 5.323336 5.230136 5.568462 26 C 3.218058 2.512309 1.526231 2.538060 3.003907 27 C 3.601001 3.567195 2.532955 3.629289 3.682671 28 C 4.234332 4.702040 3.806378 4.779158 4.685873 29 C 4.540776 5.063764 4.350795 5.133796 5.127343 30 C 4.237533 4.383124 3.849043 4.427689 4.660312 31 C 3.580600 3.107865 2.563046 3.125074 3.626160 32 H 3.131375 4.460438 5.201281 6.634634 7.614178 33 H 1.080492 2.855935 3.535315 4.813809 5.836573 34 H 4.362745 2.652035 1.924591 2.492022 3.080480 35 H 4.876544 2.751066 2.166613 1.092191 2.154729 36 H 8.143583 5.732318 5.869638 4.953872 5.684375 37 H 8.574834 6.486829 6.781609 6.303543 7.067476 38 H 10.033894 8.262160 8.511568 8.263920 8.883477 39 H 8.593110 7.242901 6.916036 7.065012 7.216709 40 H 6.843521 5.128114 4.620037 4.608389 4.789598 41 H 3.903625 3.806611 2.724855 3.871189 3.833349 42 H 5.364384 6.108302 5.433639 6.185546 6.095398 43 H 4.894729 5.066210 4.698295 5.102177 5.373480 44 H 2.736726 1.090444 2.190119 2.809583 4.228197 45 H 3.309688 1.090356 2.180559 2.760717 4.197419 46 H 6.018494 4.219265 2.780649 2.169144 1.091991 47 H 6.795544 4.715987 3.511011 2.171892 1.092394 48 H 5.800345 4.242617 2.824508 2.173895 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226570 1.365977 0.000000 19 C 7.735246 6.613957 5.702594 0.000000 20 C 3.596542 2.537566 1.474723 4.227956 0.000000 21 C 4.717038 3.034945 2.503593 3.719735 1.400152 22 C 5.972985 4.411755 3.775521 2.453601 2.420847 23 C 6.316620 5.202942 4.267033 1.435569 2.792386 24 C 5.538280 4.939209 3.764730 2.454080 2.420861 25 C 4.155606 3.756543 2.486786 3.720512 1.399741 26 C 3.866637 6.243201 5.749501 10.262174 6.751163 27 C 4.882614 7.241891 6.556937 10.503398 7.366931 28 C 6.138327 8.535605 7.910955 11.839679 8.748529 29 C 6.585647 8.991130 8.552290 12.884093 9.541124 30 C 5.873836 8.213072 7.955488 12.697071 9.080791 31 C 4.527309 6.847189 6.598135 11.453666 7.747843 32 H 6.805603 8.010096 7.106949 8.879492 7.184187 33 H 5.698573 7.610995 7.192432 11.229755 8.046759 34 H 2.457999 4.200518 3.180663 7.074555 3.776390 35 H 2.119986 4.266798 4.328952 9.790743 5.699079 36 H 3.489968 1.079760 2.208546 6.611170 2.939768 37 H 4.822945 2.753677 2.729113 4.584926 2.160954 38 H 6.859847 5.077539 4.648865 2.674876 3.403763 39 H 6.179771 5.875629 4.633394 2.675705 3.403880 40 H 3.777959 4.022731 2.686195 4.594109 2.150695 41 H 4.904760 7.145193 6.286106 9.746222 6.909116 42 H 7.650915 10.058977 9.630198 13.902977 10.613117 43 H 6.517118 8.771387 8.654361 13.588088 9.854697 44 H 3.358081 5.097077 4.952381 9.789504 6.060383 45 H 2.577535 3.928761 3.507362 8.030978 4.422335 46 H 2.771878 4.807010 4.203440 8.591477 5.103843 47 H 2.697669 4.501499 4.416786 9.467865 5.611468 48 H 3.440311 5.716745 5.412942 10.250624 6.539038 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407678 1.399589 0.000000 24 C 2.788819 2.426242 1.399032 0.000000 25 C 2.414120 2.788948 2.407743 1.386144 0.000000 26 C 8.007210 9.044270 9.000823 7.907627 6.704976 27 C 8.681528 9.584434 9.342011 8.136399 7.060571 28 C 10.064735 10.967853 10.702834 9.477183 8.425639 29 C 10.819736 11.822528 11.684485 10.514392 9.381394 30 C 10.294152 11.397374 11.421844 10.345851 9.123394 31 C 8.937411 10.064964 10.149410 9.123912 7.869161 32 H 7.940824 8.373439 8.098268 7.350549 6.863311 33 H 9.044967 10.002162 10.062705 9.176393 8.129707 34 H 5.095217 5.981295 5.821048 4.711727 3.530168 35 H 6.793334 8.061534 8.386144 7.534926 6.162555 36 H 2.942479 4.261739 5.272168 5.280920 4.280857 37 H 1.084443 2.133520 3.385781 3.873020 3.401682 38 H 2.147061 1.083879 2.157188 3.407916 3.872800 39 H 3.872793 3.408036 2.156642 1.083982 2.147723 40 H 3.395359 3.872501 3.390963 2.142655 1.083569 41 H 8.242446 9.030440 8.656056 7.397708 6.423684 42 H 11.897799 12.889483 12.723509 11.533813 10.422689 43 H 11.020945 12.176332 12.284249 11.254685 9.999519 44 H 6.997771 8.150157 8.470707 7.718378 6.494105 45 H 5.340801 6.428819 6.725028 6.024327 4.851002 46 H 6.462597 7.449608 7.320012 6.160103 4.928689 47 H 6.816894 7.974168 8.116916 7.144139 5.827955 48 H 7.844597 8.946736 8.938838 7.825343 6.543210 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405833 1.385359 0.000000 29 C 2.824978 2.428797 1.385003 0.000000 30 C 2.442930 2.786012 2.380965 1.390396 0.000000 31 C 1.394849 2.378990 2.720686 2.393950 1.384265 32 H 5.566422 5.501280 6.282343 7.051027 7.102987 33 H 3.044318 3.530675 3.905651 3.892702 3.446232 34 H 3.196986 3.608852 4.993295 5.876877 5.635215 35 H 2.757778 4.039485 4.998046 5.054793 4.098660 36 H 7.296781 8.317031 9.605673 10.030746 9.208161 37 H 8.305116 9.120060 10.488759 11.129279 10.479388 38 H 10.015561 10.600497 11.984747 12.809241 12.338364 39 H 8.135207 8.179674 9.467600 10.597707 10.570715 40 H 5.900466 6.141320 7.484760 8.489531 8.322582 41 H 2.145853 1.081631 2.146142 3.402920 3.867537 42 H 3.907952 3.404622 2.147424 1.083161 2.162386 43 H 3.410005 3.868921 3.377563 2.162371 1.083405 44 H 2.750546 3.990102 4.925269 4.984180 4.056008 45 H 3.461296 4.469493 5.690298 6.121119 5.430068 46 H 3.332329 3.678535 4.771488 5.477251 5.249517 47 H 4.010687 4.743341 5.667612 5.991244 5.427200 48 H 2.669008 3.205773 3.957302 4.272278 3.877577 31 32 33 34 35 31 C 0.000000 32 H 6.408612 0.000000 33 H 2.985857 4.162230 0.000000 34 H 4.435177 5.011862 4.928227 0.000000 35 H 2.823051 7.125872 4.723209 3.494270 0.000000 36 H 7.844691 8.823086 8.540728 5.240517 5.211935 37 H 9.100638 8.398444 9.218094 5.625607 6.805924 38 H 10.991395 9.119304 10.834734 7.001976 8.928481 39 H 9.425068 7.399080 9.454994 4.997753 8.072638 40 H 7.126240 6.511796 7.555838 2.755304 5.623728 41 H 3.366936 5.159997 4.110244 3.168623 4.522089 42 H 3.386795 7.810791 4.654817 6.930188 6.062203 43 H 2.135495 7.896089 3.966673 6.556840 4.571279 44 H 2.819308 5.160300 2.701203 3.632137 2.565197 45 H 4.112953 4.601909 3.798877 2.537891 3.069254 46 H 4.259608 7.385567 6.174118 2.651896 3.061310 47 H 4.433999 8.584018 6.758967 3.894318 2.513389 48 H 3.078310 7.834852 5.639094 3.746384 2.474116 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.727018 2.457852 0.000000 39 H 6.291357 4.956957 4.302710 0.000000 40 H 4.746953 4.297690 4.956361 2.472526 0.000000 41 H 8.220929 8.792524 10.068809 7.338460 5.459713 42 H 11.094693 12.212360 13.880675 11.576438 9.511157 43 H 9.717342 11.122395 13.085502 11.532023 9.240330 44 H 5.987325 7.000843 8.946538 8.243020 6.075968 45 H 4.834432 5.445811 7.240989 6.599160 4.560169 46 H 5.817941 6.900149 8.476735 6.381336 4.041080 47 H 5.393525 7.007598 8.908278 7.555129 5.156932 48 H 6.714583 8.126178 9.937386 8.086572 5.700665 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950529 2.518978 0.000000 44 H 4.472719 5.981050 4.535952 0.000000 45 H 4.538800 7.176253 6.086199 1.772239 0.000000 46 H 3.517984 6.437350 6.084106 4.762081 4.409452 47 H 4.912054 6.910952 6.007874 4.909430 4.851887 48 H 3.563475 5.173725 4.576101 4.425120 4.755282 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774408 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320424 0.0729810 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5107213116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4682667975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.001362 0.000117 -0.000089 Rot= 1.000000 -0.000003 -0.000015 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3673 3512. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000002381 0.000000596 0.000003614 2 9 0.000000496 0.000001884 0.000000434 3 9 0.000000390 -0.000000791 -0.000001892 4 8 -0.000001317 -0.000000357 -0.000003570 5 7 0.000003505 0.000000020 0.000003768 6 7 -0.000000199 -0.000005675 -0.000011819 7 7 0.000010484 -0.000001621 -0.000006512 8 7 0.000002084 -0.000000458 0.000001502 9 7 0.000000340 -0.000003096 -0.000000920 10 6 -0.000003170 0.000004087 0.000008496 11 6 -0.000003659 -0.000004435 0.000004708 12 6 0.000002601 0.000003350 0.000001476 13 6 -0.000000126 0.000001688 0.000001447 14 6 -0.000001057 -0.000000700 -0.000004747 15 6 0.000001837 -0.000000522 0.000000862 16 6 0.000005715 0.000001697 0.000001594 17 6 0.000000097 0.000001555 0.000001728 18 6 -0.000000722 0.000002365 -0.000002321 19 6 0.000002360 -0.000005079 0.000000589 20 6 0.000000902 -0.000003194 0.000000221 21 6 0.000000537 0.000001855 -0.000004412 22 6 -0.000001883 0.000000013 0.000000907 23 6 -0.000001153 -0.000001270 -0.000001552 24 6 0.000002237 -0.000001404 -0.000004176 25 6 -0.000005640 0.000001236 -0.000000557 26 6 0.000000716 0.000001916 0.000003584 27 6 -0.000003453 0.000000418 0.000002281 28 6 -0.000002408 0.000000243 0.000000106 29 6 -0.000000915 0.000002067 0.000002344 30 6 -0.000000640 0.000000886 -0.000000334 31 6 -0.000000535 -0.000001790 0.000001878 32 1 0.000003266 -0.000001680 -0.000000056 33 1 0.000000967 0.000000728 -0.000000094 34 1 -0.000001346 0.000000470 0.000001912 35 1 -0.000000594 0.000002574 0.000001016 36 1 0.000000297 0.000001493 -0.000000885 37 1 0.000001012 -0.000000810 -0.000000204 38 1 0.000000511 -0.000001583 -0.000000675 39 1 -0.000000923 -0.000002384 -0.000001312 40 1 -0.000000857 -0.000001110 -0.000000571 41 1 -0.000000010 -0.000001361 -0.000000681 42 1 -0.000000608 0.000001502 0.000000124 43 1 0.000000395 0.000002104 0.000001105 44 1 0.000000614 0.000000700 0.000000915 45 1 0.000000835 -0.000000552 -0.000000664 46 1 -0.000003370 0.000000931 -0.000000780 47 1 -0.000002986 0.000001169 0.000001259 48 1 -0.000002242 0.000002325 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011819 RMS 0.000002589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006050 RMS 0.000001404 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 DE= -8.30D-08 DEPred=-8.48D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 2.47D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00005 0.00235 0.00242 0.00272 Eigenvalues --- 0.00381 0.00625 0.00832 0.01017 0.01203 Eigenvalues --- 0.01363 0.01513 0.01612 0.01776 0.01828 Eigenvalues --- 0.01873 0.02076 0.02090 0.02128 0.02151 Eigenvalues --- 0.02160 0.02183 0.02200 0.02224 0.02231 Eigenvalues --- 0.02245 0.02266 0.02282 0.02348 0.02416 Eigenvalues --- 0.02474 0.02821 0.03244 0.03765 0.04003 Eigenvalues --- 0.04134 0.04547 0.04968 0.05064 0.05301 Eigenvalues --- 0.05420 0.05562 0.05820 0.06070 0.06122 Eigenvalues --- 0.06844 0.07876 0.08399 0.08456 0.08858 Eigenvalues --- 0.11076 0.12453 0.13027 0.13792 0.13842 Eigenvalues --- 0.14813 0.15302 0.15613 0.15750 0.15835 Eigenvalues --- 0.15930 0.15974 0.16044 0.16067 0.16990 Eigenvalues --- 0.17189 0.18209 0.18863 0.19635 0.20459 Eigenvalues --- 0.21424 0.21516 0.21895 0.21958 0.22319 Eigenvalues --- 0.22836 0.23200 0.23328 0.23777 0.24383 Eigenvalues --- 0.24649 0.24884 0.25039 0.25674 0.26460 Eigenvalues --- 0.26632 0.28174 0.29046 0.29917 0.30280 Eigenvalues --- 0.32049 0.33171 0.33558 0.33936 0.34221 Eigenvalues --- 0.34320 0.34567 0.34871 0.34953 0.35112 Eigenvalues --- 0.35236 0.35472 0.35508 0.35543 0.35567 Eigenvalues --- 0.35649 0.35670 0.36059 0.36440 0.36677 Eigenvalues --- 0.37924 0.38275 0.38924 0.39266 0.40559 Eigenvalues --- 0.41917 0.42459 0.43621 0.44085 0.44457 Eigenvalues --- 0.45263 0.45740 0.46196 0.46590 0.47026 Eigenvalues --- 0.47495 0.48157 0.48728 0.49096 0.50396 Eigenvalues --- 0.51395 0.51944 0.53144 0.54148 0.59546 Eigenvalues --- 0.61407 0.65739 1.25194 Eigenvalue 1 is 5.37D-08 Eigenvector: D74 D76 D73 D37 D75 1 -0.26523 -0.25223 -0.22379 -0.21817 -0.21079 D36 D38 D34 D31 D33 1 -0.20726 -0.19927 -0.19491 -0.19295 -0.18400 Eigenvalue 2 is 5.18D-05 Eigenvector: D76 D15 D16 D14 D64 1 -0.28896 -0.22350 -0.22236 -0.22074 -0.21701 D63 D66 D65 D18 D19 1 -0.21625 -0.18754 -0.18678 -0.18247 -0.18133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-1.08838581D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02272 0.00486 0.14660 0.73194 0.09388 Iteration 1 RMS(Cart)= 0.00008892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27609 0.00000 0.00001 0.00001 0.00002 3.27611 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55544 -0.00001 -0.00002 0.00000 -0.00002 2.55542 R8 2.54072 0.00000 -0.00001 0.00000 0.00000 2.54072 R9 2.73487 0.00000 0.00000 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00000 2.56898 R12 2.49652 0.00001 0.00001 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 0.00000 0.00000 -0.00001 2.95538 R22 2.88416 -0.00001 -0.00002 0.00000 -0.00002 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 -0.00001 0.00000 0.00000 2.06356 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 -0.00001 2.78681 R32 2.71283 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64589 R34 2.64513 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61943 0.00000 0.00001 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78563 0.00000 -0.00001 0.00000 -0.00001 1.78562 A8 1.95794 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00001 1.90153 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89739 0.00000 0.00000 0.00001 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00001 0.00001 1.91400 A22 1.92942 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91526 0.00000 0.00001 -0.00001 0.00000 1.91527 A25 1.90794 0.00000 -0.00001 0.00000 -0.00001 1.90793 A26 1.92740 0.00000 0.00001 0.00000 0.00001 1.92741 A27 1.94379 0.00000 0.00002 0.00001 0.00002 1.94381 A28 1.92674 0.00000 -0.00002 0.00001 -0.00002 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00001 -0.00001 0.00000 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88984 0.00000 -0.00001 0.00000 -0.00001 1.88983 A33 1.92240 0.00000 0.00002 0.00000 0.00001 1.92241 A34 1.92578 0.00000 -0.00001 0.00000 -0.00001 1.92577 A35 1.92866 0.00000 -0.00001 0.00001 -0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00001 0.00000 0.00001 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14568 0.00000 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0.00000 0.00000 0.00000 2.09806 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10147 0.00000 -0.00001 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14121 0.00000 -0.00001 0.00001 -0.00001 3.14120 A85 3.14225 0.00000 -0.00001 0.00000 0.00000 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12786 0.00000 0.00001 -0.00001 0.00000 3.12786 D3 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D4 -3.11273 0.00000 0.00001 0.00000 0.00002 -3.11271 D5 1.25636 0.00000 -0.00007 0.00000 -0.00007 1.25628 D6 -0.85768 0.00000 -0.00008 0.00001 -0.00008 -0.85776 D7 -2.95828 0.00000 -0.00009 0.00001 -0.00008 -2.95836 D8 0.00527 0.00000 0.00005 0.00000 0.00005 0.00532 D9 3.08607 0.00000 0.00007 -0.00002 0.00006 3.08613 D10 -0.00646 0.00000 -0.00001 0.00000 -0.00001 -0.00646 D11 -3.14111 0.00000 -0.00002 0.00000 -0.00001 -3.14113 D12 -3.08072 0.00000 -0.00004 0.00002 -0.00001 -3.08073 D13 0.06781 0.00000 -0.00004 0.00002 -0.00002 0.06779 D14 -1.58732 0.00000 0.00004 -0.00002 0.00002 -1.58730 D15 2.55410 0.00000 0.00004 -0.00001 0.00002 2.55413 D16 0.51004 0.00000 0.00004 -0.00002 0.00001 0.51005 D17 1.48025 0.00000 0.00007 -0.00004 0.00003 1.48028 D18 -0.66151 0.00000 0.00007 -0.00004 0.00003 -0.66147 D19 -2.70557 0.00000 0.00007 -0.00004 0.00002 -2.70555 D20 -0.00258 -0.00001 -0.00007 -0.00001 -0.00008 -0.00265 D21 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13202 D22 -0.00111 0.00000 0.00007 0.00001 0.00007 -0.00104 D23 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00449 0.00000 -0.00003 0.00000 -0.00004 0.00445 D25 3.13882 0.00000 -0.00002 0.00000 -0.00003 3.13879 D26 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13605 0.00000 0.00000 0.00001 0.00001 -3.13604 D28 0.01505 0.00000 -0.00001 0.00000 -0.00001 0.01504 D29 -3.13656 0.00000 -0.00003 -0.00001 -0.00004 -3.13660 D30 0.94792 0.00000 -0.00001 0.00003 0.00002 0.94795 D31 3.07048 0.00000 -0.00001 0.00003 0.00002 3.07049 D32 -1.09650 0.00000 -0.00001 0.00003 0.00002 -1.09648 D33 3.07291 0.00000 -0.00001 0.00003 0.00002 3.07294 D34 -1.08772 0.00000 -0.00001 0.00003 0.00002 -1.08770 D35 1.02848 0.00000 0.00000 0.00003 0.00003 1.02851 D36 -1.11503 0.00000 -0.00001 0.00003 0.00002 -1.11501 D37 1.00753 0.00000 -0.00002 0.00003 0.00002 1.00754 D38 3.12373 0.00000 -0.00001 0.00003 0.00002 3.12375 D39 -1.04024 0.00000 0.00002 0.00000 0.00002 -1.04022 D40 1.09151 0.00000 0.00003 0.00000 0.00002 1.09154 D41 -3.12862 0.00000 0.00001 0.00000 0.00000 -3.12861 D42 3.12966 0.00000 0.00001 0.00000 0.00001 3.12967 D43 -1.02177 0.00000 0.00002 -0.00001 0.00002 -1.02175 D44 1.04129 0.00000 0.00000 -0.00001 0.00000 1.04128 D45 1.02521 0.00000 0.00002 0.00000 0.00001 1.02522 D46 -3.12623 0.00000 0.00002 0.00000 0.00002 -3.12621 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02970 0.00000 -0.00004 0.00001 -0.00002 -0.02973 D49 -3.13884 0.00000 -0.00003 0.00000 -0.00003 -3.13888 D50 2.04277 0.00000 -0.00004 0.00002 -0.00002 2.04275 D51 -1.06637 0.00000 -0.00004 0.00001 -0.00003 -1.06640 D52 -2.13159 0.00000 -0.00003 0.00001 -0.00002 -2.13160 D53 1.04246 0.00000 -0.00002 0.00000 -0.00003 1.04243 D54 1.00617 0.00000 -0.00003 0.00001 -0.00002 1.00615 D55 3.10291 0.00000 -0.00003 0.00001 -0.00002 3.10289 D56 -1.08929 0.00000 -0.00004 0.00001 -0.00003 -1.08932 D57 -1.13239 0.00000 -0.00002 0.00001 -0.00001 -1.13240 D58 0.96435 0.00000 -0.00002 0.00000 -0.00002 0.96433 D59 3.05534 0.00000 -0.00003 0.00000 -0.00003 3.05531 D60 3.08410 0.00000 -0.00002 0.00002 0.00000 3.08409 D61 -1.10235 0.00000 -0.00002 0.00001 -0.00001 -1.10236 D62 0.98863 0.00000 -0.00003 0.00002 -0.00002 0.98862 D63 2.36916 0.00000 -0.00004 -0.00001 -0.00004 2.36911 D64 -0.78762 0.00000 -0.00003 -0.00002 -0.00005 -0.78767 D65 -1.76538 0.00000 -0.00003 0.00000 -0.00003 -1.76540 D66 1.36104 0.00000 -0.00002 -0.00001 -0.00004 1.36100 D67 0.30913 0.00000 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0.00728 D86 3.13910 0.00000 0.00002 0.00000 0.00003 3.13913 D87 -3.11571 0.00000 -0.00001 0.00000 -0.00001 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13835 0.00000 0.00002 0.00000 0.00001 3.13836 D90 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D91 0.00648 0.00000 0.00001 0.00000 0.00001 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14125 0.00000 -0.00003 0.00000 -0.00003 3.14121 D94 0.00262 0.00000 -0.00001 0.00000 -0.00001 0.00261 D95 -0.00428 0.00000 -0.00002 -0.00001 -0.00003 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13539 0.00000 0.00001 0.00000 0.00001 -3.13538 D99 3.13859 0.00000 -0.00001 0.00000 -0.00001 3.13858 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.10932 0.00000 0.00003 -0.00001 0.00003 -3.10929 D102 0.02667 0.00000 0.00003 -0.00001 0.00002 0.02669 D103 0.00156 0.00000 0.00003 0.00001 0.00004 0.00160 D104 3.13755 0.00000 0.00002 0.00000 0.00003 3.13757 D105 -0.02269 0.00000 -0.00001 0.00001 -0.00001 -0.02270 D106 3.10822 0.00000 -0.00004 0.00000 -0.00004 3.10818 D107 -3.13279 0.00000 -0.00001 -0.00001 -0.00002 -3.13281 D108 -0.00189 0.00000 -0.00004 -0.00001 -0.00005 -0.00194 D109 3.13944 0.00000 -0.00001 0.00000 -0.00001 3.13943 D110 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13617 0.00000 0.00001 0.00001 0.00002 -3.13615 D113 -3.14055 0.00000 -0.00002 0.00000 -0.00002 -3.14058 D114 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 D115 -0.00089 0.00000 -0.00003 -0.00001 -0.00004 -0.00093 D116 3.13998 0.00000 -0.00002 -0.00001 -0.00003 3.13995 D117 0.00060 0.00000 0.00002 0.00001 0.00003 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00001 3.14119 D119 -3.14026 0.00000 0.00001 0.00000 0.00001 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13190 0.00000 -0.00002 0.00000 -0.00002 3.13188 D122 0.00081 0.00000 0.00001 0.00001 0.00002 0.00083 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13979 0.00000 0.00003 0.00001 0.00004 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.835705D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992615 7.927685 6.675721 2 9 0 -2.010681 10.811508 2.836248 3 9 0 2.407173 9.474594 -0.004180 4 8 0 1.072950 8.393829 4.466399 5 7 0 1.118776 11.166323 5.086146 6 7 0 2.148004 10.902913 5.922770 7 7 0 2.708265 12.540840 4.467595 8 7 0 -0.510846 7.358524 6.485709 9 7 0 3.788329 4.282978 11.980769 10 6 0 3.072160 11.751693 5.513026 11 6 0 1.473226 12.138066 4.227230 12 6 0 -0.104775 10.395566 5.143723 13 6 0 -0.064902 9.168900 4.191199 14 6 0 -1.364970 8.318352 4.370727 15 6 0 -1.372395 7.102783 3.432587 16 6 0 -1.498515 7.858786 5.799119 17 6 0 -2.208928 7.236734 8.039783 18 6 0 -0.890531 7.008272 7.764968 19 6 0 2.997301 4.745766 11.270030 20 6 0 0.110082 6.430783 8.681524 21 6 0 -0.108081 6.400809 10.064245 22 6 0 0.832869 5.846043 10.916730 23 6 0 2.017488 5.318056 10.390639 24 6 0 2.251322 5.350662 9.011669 25 6 0 1.300993 5.904240 8.167967 26 6 0 0.060052 9.653237 2.749274 27 6 0 1.185304 9.327907 1.994044 28 6 0 1.309310 9.803207 0.698693 29 6 0 0.347747 10.603601 0.104557 30 6 0 -0.780515 10.934454 0.846689 31 6 0 -0.902811 10.458327 2.140729 32 1 0 4.040890 11.807859 5.988929 33 1 0 0.809217 12.516240 3.463328 34 1 0 0.910315 7.951786 5.318865 35 1 0 -2.220204 8.955224 4.134394 36 1 0 -2.757272 7.023242 8.945110 37 1 0 -1.011149 6.828649 10.485476 38 1 0 0.658472 5.828249 11.986339 39 1 0 3.170256 4.942093 8.607134 40 1 0 1.476047 5.926036 7.098854 41 1 0 1.959734 8.708917 2.426524 42 1 0 0.479596 10.958077 -0.910431 43 1 0 -1.564756 11.557466 0.433666 44 1 0 -0.944839 11.045870 4.897816 45 1 0 -0.212239 10.060417 6.175712 46 1 0 -0.492006 6.482627 3.613590 47 1 0 -2.267960 6.499903 3.599405 48 1 0 -1.364252 7.424915 2.388919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901243 0.000000 3 F 8.727641 5.419668 0.000000 4 O 4.650507 4.243977 4.788975 0.000000 5 N 5.469832 3.870586 5.516642 2.841287 0.000000 6 N 5.987060 5.179733 6.102131 3.093907 1.352271 7 N 7.658790 5.283970 5.430405 4.457798 2.190520 8 N 2.553277 5.243201 7.423695 2.767287 4.371930 9 N 9.349258 12.644069 13.133906 8.985441 10.101623 10 C 7.263360 5.821028 6.005577 4.045679 2.083410 11 C 6.608037 3.978969 5.086371 3.773159 1.344491 12 C 4.095983 3.021576 5.801636 2.419247 1.447224 13 C 4.035464 2.884460 4.879120 1.403986 2.488317 14 C 2.848657 2.997898 5.891160 2.440964 3.846006 15 C 3.717997 3.810206 5.632228 2.952166 5.045052 16 C 1.733642 4.214201 7.179382 2.945310 4.277656 17 C 1.718209 6.316256 9.540532 4.987853 5.936266 18 C 2.539791 6.325473 8.793023 4.081126 5.338800 19 C 8.192153 11.532640 12.240012 7.956185 9.110040 20 C 3.986313 7.606289 9.485930 4.748468 6.030717 21 C 4.704676 8.678599 10.823486 6.058287 6.999770 22 C 6.078957 9.901303 11.615124 6.939425 7.898281 23 C 6.761058 10.172166 11.201827 6.741599 7.946544 24 C 6.292581 9.280157 9.915475 5.595436 7.107342 25 C 4.975560 7.967163 8.986381 4.466729 6.100848 26 C 5.264342 2.374256 3.622485 2.358090 2.978472 27 C 6.429132 3.622803 2.346781 2.645309 3.597957 28 C 7.599277 4.075310 1.344366 4.029618 4.598275 29 C 7.842114 3.614906 2.351109 4.943144 5.072215 30 C 6.921825 2.342385 3.607842 4.795040 4.651243 31 C 5.597999 1.354939 4.065017 3.684363 3.641916 32 H 8.062110 6.895914 6.635550 4.773087 3.124954 33 H 6.769655 3.354276 4.881464 4.250879 2.133457 34 H 4.132131 4.782636 5.735358 0.973935 3.229685 35 H 2.847947 2.274834 6.229780 3.357121 4.116258 36 H 2.454288 7.226794 10.619341 6.050452 6.861521 37 H 4.432643 8.681758 11.345433 6.559158 7.246017 38 H 6.777959 10.755529 12.654104 7.956349 8.736108 39 H 7.115131 9.726009 9.761177 5.784363 7.439554 40 H 4.914731 7.361719 7.994520 3.630745 5.624877 41 H 6.572044 4.511425 2.587429 2.246498 3.717478 42 H 8.876330 4.501174 2.595683 5.986463 6.034141 43 H 7.360527 2.554937 4.506250 5.764463 5.385156 44 H 4.132482 2.332597 6.142838 3.360196 2.075688 45 H 3.539640 3.866595 6.737624 2.711269 2.044941 46 H 4.209262 4.652939 5.517732 2.613248 5.167209 47 H 3.468056 4.386175 6.609953 3.937045 5.954482 48 H 4.613135 3.476634 4.914444 3.345844 5.238186 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466439 6.425874 0.000000 9 N 9.122147 11.216355 7.624801 0.000000 10 C 1.319993 1.359448 5.751867 9.905872 0.000000 11 C 2.203584 1.321107 5.646351 11.277388 2.087857 12 C 2.437074 3.601742 3.345062 9.963193 3.473958 13 C 3.301832 4.374567 2.956535 9.969806 4.273079 14 C 4.629232 5.867712 2.474661 10.037604 5.725452 15 C 5.747627 6.877173 3.182644 10.375731 6.759783 16 C 4.751747 6.433630 1.302749 8.885377 6.010628 17 C 6.074988 8.066775 2.305095 7.760357 7.393190 18 C 5.272060 7.377893 1.379617 6.862357 6.578313 19 C 8.199083 10.349872 6.482541 1.159763 9.068170 20 C 5.635938 7.863876 2.463303 5.387726 6.864792 21 C 6.520021 8.772359 3.726307 4.831179 7.710998 22 C 7.227804 9.483078 4.871049 3.508575 8.312108 23 C 7.153287 9.366335 5.079809 2.595339 8.142181 24 C 6.354484 8.517985 4.247535 3.509686 7.340809 25 C 5.544824 7.727718 2.868397 4.832473 6.661715 26 C 3.999039 4.278307 4.421829 11.311951 4.595067 27 C 4.340775 4.331375 5.189455 11.487459 4.670995 28 C 5.404049 4.863778 6.540565 12.802488 5.484710 29 C 6.097714 5.325508 7.210187 13.886407 6.163771 30 C 5.860360 5.278544 6.682704 13.750789 6.106200 31 C 4.879443 4.773996 5.351753 12.528693 5.370808 32 H 2.099124 2.151188 6.384486 9.622358 1.080776 33 H 3.231722 2.148381 6.122040 12.215094 3.147491 34 H 3.256644 5.001670 1.932145 8.131672 4.376136 35 H 5.106175 6.103890 3.316630 10.931513 6.142474 36 H 6.946086 8.964604 3.347760 7.718107 8.253467 37 H 6.884632 9.092748 4.065614 5.634832 8.101545 38 H 8.045980 10.285526 5.828034 3.490545 9.100377 39 H 6.616810 8.665458 4.887750 3.492544 7.480225 40 H 5.157907 7.224785 2.525018 5.646184 6.245054 41 H 4.131925 4.405668 4.940071 10.687202 4.474647 42 H 7.034151 6.032850 8.284965 14.889181 6.972232 43 H 6.659076 5.958047 7.441039 14.659785 6.880307 44 H 3.261387 3.970541 4.038102 10.876940 4.124676 45 H 2.518834 4.195176 2.735962 9.114935 3.753244 46 H 5.642774 6.904565 3.002769 9.652431 6.638840 47 H 6.654718 7.874611 3.486464 10.575475 7.730468 48 H 6.076226 6.861413 4.185259 11.332451 6.939943 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344112 1.553577 0.000000 14 C 4.760900 2.549595 1.563918 0.000000 15 C 5.838073 3.921386 2.560053 1.535503 0.000000 16 C 5.441904 2.967711 2.521320 1.506433 2.487554 17 C 7.219202 4.774186 4.810584 3.917160 4.684441 18 C 6.664662 4.354549 4.256971 3.669097 4.360121 19 C 10.323271 8.892399 8.891066 8.910284 9.277677 20 C 7.366951 5.318055 5.262217 4.931701 5.495513 21 C 8.335910 6.337952 6.492832 6.137825 6.787499 22 C 9.205923 7.409788 7.555140 7.334369 7.902847 23 C 9.208494 7.603633 7.589361 7.528754 7.942987 24 C 8.340572 6.779621 6.571207 6.589620 6.879492 25 C 7.376968 5.594126 5.323379 5.230137 5.568423 26 C 3.218041 2.512291 1.526219 2.538054 3.003937 27 C 3.600974 3.567166 2.532940 3.629287 3.682717 28 C 4.234266 4.702001 3.806363 4.779163 4.685937 29 C 4.540674 5.063718 4.350780 5.133806 5.127417 30 C 4.237462 4.383095 3.849029 4.427688 4.660353 31 C 3.580581 3.107857 2.563034 3.125056 3.626167 32 H 3.131376 4.460436 5.201295 6.634649 7.614216 33 H 1.080495 2.855935 3.535331 4.813806 5.836600 34 H 4.362737 2.652007 1.924589 2.492039 3.080522 35 H 4.876528 2.751067 2.166613 1.092193 2.154728 36 H 8.143520 5.732264 5.869614 4.953867 5.684375 37 H 8.574828 6.486813 6.781599 6.303536 7.067454 38 H 10.034011 8.262223 8.511605 8.263926 8.883442 39 H 8.593339 7.243025 6.916113 7.065022 7.216661 40 H 6.843650 5.128180 4.620081 4.608387 4.789558 41 H 3.903626 3.806593 2.724850 3.871191 3.833394 42 H 5.364256 6.108247 5.433623 6.185564 6.095488 43 H 4.894647 5.066181 4.698284 5.102179 5.373522 44 H 2.736716 1.090446 2.190117 2.809571 4.228195 45 H 3.309682 1.090356 2.180552 2.760717 4.197416 46 H 6.018528 4.219283 2.780668 2.169149 1.091989 47 H 6.795552 4.715981 3.511016 2.171885 1.092396 48 H 5.800385 4.242640 2.824536 2.173888 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735251 6.613943 5.702598 0.000000 20 C 3.596531 2.537558 1.474719 4.227964 0.000000 21 C 4.717022 3.034926 2.503580 3.719742 1.400146 22 C 5.972974 4.411732 3.775512 2.453608 2.420844 23 C 6.316615 5.202926 4.267030 1.435576 2.792388 24 C 5.538270 4.939196 3.764727 2.454094 2.420860 25 C 4.155591 3.756530 2.486780 3.720526 1.399735 26 C 3.866619 6.243176 5.749490 10.262260 6.751171 27 C 4.882602 7.241877 6.556932 10.503488 7.366941 28 C 6.138322 8.535595 7.910954 11.839772 8.748542 29 C 6.585646 8.991118 8.552287 12.884182 9.541135 30 C 5.873825 8.213044 7.955475 12.697157 9.080796 31 C 4.527284 6.847149 6.598113 11.453749 7.747843 32 H 6.805601 8.010082 7.106986 8.879880 7.184306 33 H 5.698546 7.610935 7.192423 11.229985 8.046809 34 H 2.457998 4.200521 3.180674 7.074634 3.776414 35 H 2.119982 4.266779 4.328940 9.790771 5.699073 36 H 3.489965 1.079757 2.208547 6.611146 2.939763 37 H 4.822930 2.753656 2.729098 4.584931 2.160949 38 H 6.859836 5.077511 4.648853 2.674881 3.403759 39 H 6.179762 5.875618 4.633393 2.675720 3.403879 40 H 3.777942 4.022725 2.686193 4.594123 2.150692 41 H 4.904753 7.145190 6.286110 9.746317 6.909134 42 H 7.650921 10.058971 9.630200 13.903068 10.613131 43 H 6.517110 8.771357 8.654348 13.588172 9.854701 44 H 3.358037 5.096999 4.952343 9.789632 6.060390 45 H 2.577501 3.928704 3.507335 8.031110 4.422355 46 H 2.771897 4.807046 4.203459 8.591451 5.103838 47 H 2.697657 4.501485 4.416749 9.467759 5.611400 48 H 3.440310 5.716743 5.412938 10.250615 6.539024 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788818 2.426245 1.399035 0.000000 25 C 2.414113 2.788947 2.407747 1.386148 0.000000 26 C 8.007207 9.044297 9.000878 7.907680 6.705009 27 C 8.681526 9.584462 9.342068 8.136457 7.060609 28 C 10.064734 10.967881 10.702893 9.477242 8.425679 29 C 10.819733 11.822554 11.684541 10.514447 9.381431 30 C 10.294146 11.397397 11.421896 10.345901 9.123422 31 C 8.937402 10.064986 10.149461 9.123958 7.869185 32 H 7.940929 8.373641 8.098564 7.350843 6.863524 33 H 9.045000 10.002264 10.062872 9.176560 8.129822 34 H 5.095223 5.981325 5.821105 4.711788 3.530221 35 H 6.793323 8.061535 8.386157 7.534934 6.162552 36 H 2.942464 4.261713 5.272148 5.280905 4.280845 37 H 1.084442 2.133518 3.385782 3.873018 3.401674 38 H 2.147062 1.083880 2.157192 3.407920 3.872799 39 H 3.872792 3.408040 2.156644 1.083982 2.147728 40 H 3.395352 3.872500 3.390966 2.142655 1.083569 41 H 8.242451 9.030474 8.656119 7.397772 6.423731 42 H 11.897797 12.889509 12.723566 11.533871 10.422729 43 H 11.020938 12.176354 12.284300 11.254733 9.999545 44 H 6.997767 8.150201 8.470793 7.718460 6.494152 45 H 5.340811 6.428876 6.725122 6.024415 4.851058 46 H 6.462588 7.449590 7.319985 6.160069 4.928664 47 H 6.816822 7.974078 8.116815 7.144037 5.827865 48 H 7.844577 8.946716 8.938822 7.825325 6.543193 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824976 2.428798 1.385002 0.000000 30 C 2.442928 2.786012 2.380964 1.390396 0.000000 31 C 1.394849 2.378990 2.720685 2.393950 1.384265 32 H 5.566402 5.501240 6.282258 7.050913 7.102916 33 H 3.044324 3.530681 3.905617 3.892619 3.446171 34 H 3.196980 3.608844 4.993290 5.876870 5.635208 35 H 2.757779 4.039490 4.998058 5.054810 4.098665 36 H 7.296751 8.317013 9.605659 10.030727 9.208125 37 H 8.305095 9.120039 10.488739 11.129256 10.479363 38 H 10.015588 10.600524 11.984775 12.809265 12.338387 39 H 8.135279 8.179752 9.467681 10.597784 10.570784 40 H 5.900501 6.141363 7.484805 8.489573 8.322613 41 H 2.145856 1.081632 2.146142 3.402919 3.867539 42 H 3.907949 3.404623 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377561 2.162369 1.083405 44 H 2.750539 3.990087 4.925244 4.984146 4.055988 45 H 3.461274 4.469457 5.690256 6.121075 5.430043 46 H 3.332353 3.678575 4.771542 5.477310 5.249547 47 H 4.010720 4.743398 5.667699 5.991346 5.427263 48 H 2.669067 3.205861 3.957407 4.272388 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408593 0.000000 33 H 2.985853 4.162232 0.000000 34 H 4.435169 5.011864 4.928232 0.000000 35 H 2.823038 7.125877 4.723194 3.494282 0.000000 36 H 7.844644 8.823070 8.540655 5.240519 5.211908 37 H 9.100611 8.398486 9.218079 5.625597 6.805908 38 H 10.991418 9.119507 10.834835 7.002003 8.928482 39 H 9.425132 7.399441 9.455206 4.997829 8.072650 40 H 7.126264 6.512003 7.555957 2.755372 5.623724 41 H 3.366939 5.159979 4.110275 3.168621 4.522098 42 H 3.386794 7.810642 4.654707 6.930183 6.062227 43 H 2.135496 7.896007 3.966592 6.556834 4.571287 44 H 2.819309 5.160295 2.701195 3.632111 2.565184 45 H 4.112945 4.601906 3.798877 2.537842 3.069261 46 H 4.259609 7.385627 6.174159 2.651961 3.061313 47 H 4.434015 8.584044 6.758983 3.894347 2.513383 48 H 3.078330 7.834911 5.639141 3.746442 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726985 2.457849 0.000000 39 H 6.291343 4.956956 4.302716 0.000000 40 H 4.746948 4.297681 4.956360 2.472528 0.000000 41 H 8.220925 8.792512 10.068842 7.338546 5.459766 42 H 11.094680 12.212338 13.880699 11.576517 9.511204 43 H 9.717302 11.122369 13.085524 11.532089 9.240358 44 H 5.987239 7.000807 8.946582 8.243126 6.076014 45 H 4.834376 5.445792 7.241047 6.599266 4.560220 46 H 5.817972 6.900150 8.476718 6.381292 4.041051 47 H 5.393503 7.007541 8.908187 7.555019 5.156846 48 H 6.714572 8.126158 9.937365 8.086554 5.700651 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472714 5.981008 4.535930 0.000000 45 H 4.538770 7.176201 6.086178 1.772241 0.000000 46 H 3.518028 6.437424 6.084135 4.762088 4.409459 47 H 4.912107 6.911078 6.007940 4.909413 4.851867 48 H 3.563560 5.173850 4.576156 4.425131 4.755293 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729796 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5112521896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4687975957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000060 0.000022 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3275 3012. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000798 0.000001774 0.000000464 2 9 0.000000550 0.000001798 0.000000934 3 9 -0.000001487 -0.000000258 -0.000000389 4 8 -0.000001135 0.000000504 0.000000682 5 7 0.000002830 0.000001076 -0.000000939 6 7 0.000001057 -0.000001380 0.000000274 7 7 0.000000101 -0.000000729 0.000000188 8 7 0.000000188 0.000001300 0.000000092 9 7 -0.000000998 -0.000002579 -0.000002326 10 6 0.000003165 -0.000002243 -0.000000389 11 6 0.000002043 0.000000271 -0.000000578 12 6 0.000000831 -0.000000495 0.000001023 13 6 -0.000000253 -0.000000520 0.000001544 14 6 -0.000002576 0.000000448 0.000001229 15 6 -0.000000660 0.000000074 0.000000481 16 6 -0.000000538 0.000001076 0.000000267 17 6 -0.000000250 0.000001315 -0.000000120 18 6 0.000000139 -0.000000115 -0.000000747 19 6 0.000000637 -0.000002907 -0.000001486 20 6 -0.000000394 0.000000154 -0.000000112 21 6 0.000000394 -0.000001275 0.000001001 22 6 0.000000826 -0.000001079 -0.000000291 23 6 -0.000000870 -0.000001266 -0.000001054 24 6 -0.000000233 -0.000002259 -0.000001387 25 6 0.000001156 -0.000001227 -0.000000609 26 6 -0.000001599 0.000000162 -0.000000740 27 6 -0.000000696 0.000000499 -0.000000535 28 6 0.000000252 0.000000610 -0.000000191 29 6 -0.000001760 0.000000569 0.000000879 30 6 -0.000000425 0.000001768 0.000000334 31 6 0.000000791 0.000001285 0.000000984 32 1 0.000001995 -0.000002306 -0.000000407 33 1 0.000001675 -0.000000685 0.000001266 34 1 -0.000000805 -0.000000206 -0.000000611 35 1 0.000000475 0.000001844 0.000000812 36 1 0.000000338 0.000001084 0.000001113 37 1 0.000000491 -0.000000103 0.000000061 38 1 0.000000748 -0.000001313 -0.000000795 39 1 -0.000001014 -0.000002009 -0.000001511 40 1 -0.000001205 -0.000001233 -0.000000843 41 1 -0.000001010 -0.000000364 -0.000000661 42 1 -0.000000716 0.000001077 0.000000126 43 1 0.000000133 0.000001841 0.000001105 44 1 0.000001542 0.000000603 0.000001248 45 1 0.000000863 0.000000698 0.000000055 46 1 -0.000001939 0.000001001 -0.000000359 47 1 -0.000001759 0.000001898 0.000000468 48 1 -0.000001698 0.000001826 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001704 RMS 0.000000422 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 DE= -1.67D-09 DEPred=-1.84D-09 R= 9.11D-01 Trust test= 9.11D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00023 0.00260 0.00295 0.00377 Eigenvalues --- 0.00476 0.00783 0.00858 0.00993 0.01192 Eigenvalues --- 0.01413 0.01648 0.01811 0.01900 0.01924 Eigenvalues --- 0.01986 0.02041 0.02125 0.02148 0.02175 Eigenvalues --- 0.02185 0.02191 0.02201 0.02219 0.02248 Eigenvalues --- 0.02256 0.02297 0.02336 0.02386 0.02477 Eigenvalues --- 0.02508 0.02794 0.03261 0.03965 0.04163 Eigenvalues --- 0.04440 0.04944 0.04974 0.05227 0.05357 Eigenvalues --- 0.05482 0.05622 0.06347 0.06556 0.06831 Eigenvalues --- 0.07337 0.08109 0.08286 0.08724 0.09239 Eigenvalues --- 0.12050 0.12691 0.13612 0.14024 0.15193 Eigenvalues --- 0.15277 0.15601 0.15786 0.15845 0.15927 Eigenvalues --- 0.15972 0.16045 0.16100 0.16724 0.16917 Eigenvalues --- 0.17787 0.18475 0.19220 0.20286 0.21574 Eigenvalues --- 0.21687 0.21860 0.21873 0.22283 0.22795 Eigenvalues --- 0.23013 0.23443 0.23872 0.24434 0.24573 Eigenvalues --- 0.24903 0.25034 0.25420 0.25774 0.27021 Eigenvalues --- 0.28141 0.28495 0.29656 0.30535 0.31188 Eigenvalues --- 0.31951 0.33104 0.33435 0.34129 0.34332 Eigenvalues --- 0.34460 0.34600 0.34911 0.35147 0.35207 Eigenvalues --- 0.35428 0.35497 0.35514 0.35580 0.35621 Eigenvalues --- 0.35732 0.35886 0.36360 0.36395 0.36759 Eigenvalues --- 0.37871 0.38802 0.39651 0.40485 0.40625 Eigenvalues --- 0.42223 0.42606 0.43545 0.44479 0.44969 Eigenvalues --- 0.45270 0.45899 0.46521 0.46684 0.47141 Eigenvalues --- 0.47451 0.48180 0.48608 0.48993 0.50525 Eigenvalues --- 0.51355 0.52065 0.52858 0.54123 0.59420 Eigenvalues --- 0.61476 0.64974 1.22836 Eigenvalue 1 is 5.05D-07 Eigenvector: D76 D17 D49 D19 D18 1 -0.26248 -0.24436 -0.20652 -0.19728 -0.19310 D51 D53 D84 D14 D74 1 -0.19134 -0.18375 -0.17136 -0.15809 -0.15038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-9.57901011D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10984 0.02295 0.00433 0.36876 0.49412 Iteration 1 RMS(Cart)= 0.00011281 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 3.27611 0.00000 0.00000 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 0.00000 0.00001 0.00000 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54050 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 -0.00001 0.00000 2.49442 R11 2.56898 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60709 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04184 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93582 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 -0.00001 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00001 0.00002 0.00002 2.88416 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84675 0.00000 0.00000 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00001 2.58133 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00002 0.00002 2.71286 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00002 0.00001 2.63590 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00001 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00001 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86167 0.00000 0.00000 -0.00001 -0.00002 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11193 A5 2.25651 0.00000 0.00000 0.00001 0.00001 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95794 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14434 0.00000 -0.00001 0.00002 0.00001 2.14435 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20984 A15 1.95457 0.00000 0.00000 -0.00002 -0.00002 1.95454 A16 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 -0.00003 -0.00002 1.93089 A19 1.91785 0.00000 0.00001 0.00003 0.00003 1.91788 A20 1.89739 0.00000 0.00000 -0.00001 -0.00002 1.89737 A21 1.91400 0.00000 0.00000 0.00000 -0.00001 1.91400 A22 1.92941 0.00000 0.00000 -0.00002 -0.00002 1.92939 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91527 0.00000 0.00001 0.00000 0.00001 1.91528 A25 1.90793 0.00000 0.00000 -0.00002 -0.00002 1.90791 A26 1.92741 0.00000 0.00000 0.00003 0.00003 1.92744 A27 1.94381 0.00000 -0.00001 0.00002 0.00001 1.94382 A28 1.92672 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00001 -0.00001 -0.00001 1.91492 A31 1.90247 0.00000 0.00000 0.00000 0.00001 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00001 0.00002 1.92243 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89103 0.00000 0.00000 -0.00002 -0.00002 1.89101 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 -0.00001 -0.00001 2.14565 A41 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11007 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24692 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00001 2.08173 A47 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11348 0.00000 0.00000 -0.00002 -0.00002 2.11347 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07927 0.00000 0.00000 -0.00001 -0.00001 2.07926 A51 2.10639 0.00000 0.00000 0.00001 0.00001 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A58 2.09324 0.00000 0.00000 0.00001 0.00001 2.09325 A59 2.09806 0.00000 0.00000 -0.00001 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00001 0.00000 2.08824 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07595 A74 2.13795 0.00000 0.00000 0.00001 0.00001 2.13796 A75 2.06227 0.00000 0.00000 -0.00001 -0.00001 2.06226 A76 2.10202 0.00000 0.00000 0.00001 0.00000 2.10203 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 -0.00001 0.00000 2.08313 A81 2.08395 0.00000 0.00000 0.00001 0.00001 2.08396 A82 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14120 0.00000 -0.00001 -0.00001 -0.00001 3.14118 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D2 3.12786 0.00000 0.00001 0.00002 0.00003 3.12789 D3 0.00813 0.00000 0.00000 0.00001 0.00001 0.00814 D4 -3.11271 0.00000 0.00000 0.00003 0.00003 -3.11268 D5 1.25628 0.00000 0.00000 0.00004 0.00004 1.25632 D6 -0.85776 0.00000 -0.00001 0.00005 0.00004 -0.85772 D7 -2.95836 0.00000 -0.00001 0.00002 0.00001 -2.95834 D8 0.00532 0.00000 0.00000 -0.00003 -0.00003 0.00529 D9 3.08613 0.00000 0.00001 -0.00002 -0.00001 3.08612 D10 -0.00646 0.00000 0.00000 0.00002 0.00002 -0.00645 D11 -3.14113 0.00000 0.00000 0.00004 0.00003 -3.14110 D12 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-0.00001 -0.00002 -0.02975 D49 -3.13888 0.00000 0.00000 -0.00004 -0.00004 -3.13892 D50 2.04275 0.00000 -0.00002 -0.00002 -0.00004 2.04271 D51 -1.06640 0.00000 -0.00001 -0.00005 -0.00006 -1.06646 D52 -2.13160 0.00000 -0.00001 -0.00001 -0.00002 -2.13162 D53 1.04243 0.00000 0.00000 -0.00004 -0.00004 1.04240 D54 1.00615 0.00000 -0.00001 -0.00007 -0.00009 1.00607 D55 3.10289 0.00000 -0.00001 -0.00006 -0.00007 3.10282 D56 -1.08932 0.00000 -0.00001 -0.00008 -0.00009 -1.08942 D57 -1.13240 0.00000 -0.00001 -0.00007 -0.00008 -1.13248 D58 0.96433 0.00000 0.00000 -0.00006 -0.00006 0.96427 D59 3.05531 0.00000 0.00000 -0.00008 -0.00009 3.05522 D60 3.08409 0.00000 -0.00002 -0.00006 -0.00008 3.08401 D61 -1.10236 0.00000 -0.00001 -0.00005 -0.00006 -1.10242 D62 0.98862 0.00000 -0.00002 -0.00007 -0.00009 0.98853 D63 2.36911 0.00000 0.00001 -0.00005 -0.00004 2.36907 D64 -0.78767 0.00000 0.00002 -0.00006 -0.00004 -0.78771 D65 -1.76540 0.00000 0.00000 -0.00004 -0.00004 -1.76544 D66 1.36100 0.00000 0.00001 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-0.00009 -3.14006 D85 0.00728 0.00000 -0.00001 -0.00004 -0.00005 0.00724 D86 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D87 -3.11572 0.00000 0.00000 -0.00004 -0.00004 -3.11576 D88 0.01613 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13836 0.00000 0.00000 -0.00001 -0.00001 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 -0.00004 -0.00004 0.00645 D92 -3.13118 0.00000 0.00000 -0.00003 -0.00003 -3.13121 D93 3.14121 0.00000 0.00000 0.00004 0.00004 3.14126 D94 0.00261 0.00000 0.00000 0.00004 0.00004 0.00265 D95 -0.00430 0.00000 0.00001 0.00003 0.00004 -0.00426 D96 3.14028 0.00000 0.00000 0.00003 0.00004 3.14031 D97 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D98 -3.13538 0.00000 0.00000 0.00004 0.00005 -3.13533 D99 3.13858 0.00000 0.00000 -0.00003 -0.00003 3.13855 D100 0.00322 0.00000 0.00001 0.00004 0.00005 0.00327 D101 -3.10929 0.00000 0.00001 -0.00002 -0.00002 -3.10931 D102 0.02669 0.00000 0.00001 -0.00001 -0.00001 0.02668 D103 0.00160 0.00000 -0.00001 0.00001 0.00000 0.00160 D104 3.13757 0.00000 0.00000 0.00002 0.00001 3.13759 D105 -0.02270 0.00000 -0.00001 0.00004 0.00004 -0.02266 D106 3.10818 0.00000 0.00000 0.00002 0.00002 3.10820 D107 -3.13281 0.00000 0.00001 0.00001 0.00002 -3.13279 D108 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00193 D109 3.13943 0.00000 0.00000 0.00004 0.00004 3.13947 D110 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00003 0.00003 0.00353 D112 -3.13615 0.00000 -0.00001 -0.00001 -0.00002 -3.13617 D113 -3.14058 0.00000 0.00000 -0.00004 -0.00004 -3.14061 D114 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00027 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00093 D116 3.13995 0.00000 0.00001 0.00000 0.00001 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00031 D121 3.13188 0.00000 0.00000 -0.00001 -0.00001 3.13187 D122 0.00083 0.00000 -0.00001 0.00001 0.00000 0.00083 D123 -0.00870 0.00000 0.00000 -0.00001 -0.00001 -0.00871 D124 -3.13976 0.00000 -0.00001 0.00001 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000696 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.973778D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992579 7.927680 6.675713 2 9 0 -2.010765 10.811464 2.836166 3 9 0 2.407207 9.474733 -0.004170 4 8 0 1.072928 8.393879 4.466407 5 7 0 1.118740 11.166317 5.086144 6 7 0 2.147892 10.902931 5.922869 7 7 0 2.708316 12.540751 4.467645 8 7 0 -0.510820 7.358507 6.485684 9 7 0 3.788284 4.282925 11.980867 10 6 0 3.072111 11.751642 5.513131 11 6 0 1.473277 12.138006 4.227204 12 6 0 -0.104835 10.395593 5.143691 13 6 0 -0.064933 9.168925 4.191182 14 6 0 -1.364967 8.318331 4.370713 15 6 0 -1.372359 7.102749 3.432585 16 6 0 -1.498486 7.858767 5.799105 17 6 0 -2.208869 7.236767 8.039784 18 6 0 -0.890469 7.008313 7.764964 19 6 0 2.997285 4.745717 11.270089 20 6 0 0.110153 6.430823 8.681516 21 6 0 -0.107974 6.400958 10.064245 22 6 0 0.832955 5.846178 10.916748 23 6 0 2.017493 5.318016 10.390665 24 6 0 2.251271 5.350461 9.011680 25 6 0 1.300986 5.904094 8.167962 26 6 0 0.060035 9.653287 2.749255 27 6 0 1.185323 9.328020 1.994044 28 6 0 1.309326 9.803323 0.698697 29 6 0 0.347731 10.603656 0.104529 30 6 0 -0.780567 10.934449 0.846636 31 6 0 -0.902865 10.458322 2.140679 32 1 0 4.040796 11.807815 5.989123 33 1 0 0.809331 12.516178 3.463242 34 1 0 0.910259 7.951822 5.318864 35 1 0 -2.220223 8.955177 4.134385 36 1 0 -2.757216 7.023273 8.945114 37 1 0 -1.010996 6.828901 10.485474 38 1 0 0.658586 5.828483 11.986364 39 1 0 3.170132 4.941725 8.607149 40 1 0 1.475982 5.925724 7.098837 41 1 0 1.959775 8.709068 2.426534 42 1 0 0.479579 10.958128 -0.910461 43 1 0 -1.564837 11.557414 0.433594 44 1 0 -0.944892 11.045883 4.897730 45 1 0 -0.212350 10.060488 6.175687 46 1 0 -0.491911 6.482656 3.613519 47 1 0 -2.267875 6.499808 3.599463 48 1 0 -1.364325 7.424880 2.388915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901254 0.000000 3 F 8.727651 5.419671 0.000000 4 O 4.650454 4.244003 4.789009 0.000000 5 N 5.469775 3.870674 5.516603 2.841229 0.000000 6 N 5.986930 5.179819 6.102196 3.093892 1.352270 7 N 7.658733 5.284116 5.430310 4.457695 2.190517 8 N 2.553272 5.243255 7.423712 2.767261 4.371910 9 N 9.349278 12.644221 13.134053 8.985555 10.101720 10 C 7.263246 5.821142 6.005583 4.045606 2.083406 11 C 6.608019 3.979101 5.086234 3.773060 1.344490 12 C 4.095943 3.021620 5.801622 2.419235 1.447225 13 C 4.035430 2.884487 4.879137 1.403984 2.488295 14 C 2.848641 2.997933 5.891194 2.440942 3.845994 15 C 3.717998 3.810229 5.632292 2.952158 5.045039 16 C 1.733639 4.214244 7.179400 2.945268 4.277625 17 C 1.718212 6.316276 9.540537 4.987798 5.936189 18 C 2.539798 6.325509 8.793027 4.081078 5.338726 19 C 8.192170 11.532775 12.240127 7.956276 9.110116 20 C 3.986323 7.606341 9.485936 4.748438 6.030659 21 C 4.704676 8.678611 10.823456 6.058222 6.999640 22 C 6.078959 9.901344 11.615126 6.939400 7.898196 23 C 6.761067 10.172279 11.201909 6.741658 7.946592 24 C 6.292596 9.280327 9.915618 5.595569 7.107506 25 C 4.975582 7.967310 8.986486 4.466828 6.100968 26 C 5.264337 2.374266 3.622492 2.358108 2.978450 27 C 6.429140 3.622810 2.346782 2.645341 3.597895 28 C 7.599285 4.075306 1.344372 4.029647 4.598235 29 C 7.842129 3.614904 2.351111 4.943178 5.072232 30 C 6.921834 2.342379 3.607845 4.795068 4.651296 31 C 5.597998 1.354936 4.065022 3.684385 3.641965 32 H 8.061961 6.896030 6.635620 4.773035 3.124948 33 H 6.769698 3.354432 4.881244 4.250785 2.133464 34 H 4.132041 4.782647 5.735399 0.973939 3.229644 35 H 2.847917 2.274872 6.229822 3.357103 4.116267 36 H 2.454287 7.226812 10.619350 6.050403 6.861450 37 H 4.432636 8.681719 11.345359 6.559044 7.245807 38 H 6.777953 10.755540 12.654079 7.956298 8.735974 39 H 7.115152 9.726241 9.761405 5.784581 7.439841 40 H 4.914764 7.361944 7.994708 3.630968 5.625155 41 H 6.572054 4.511436 2.587424 2.246536 3.717383 42 H 8.876347 4.501171 2.595684 5.986497 6.034165 43 H 7.360534 2.554926 4.506255 5.764490 5.385236 44 H 4.132485 2.332613 6.142777 3.360174 2.075712 45 H 3.539572 3.866608 6.737642 2.711303 2.044935 46 H 4.209331 4.652931 5.517706 2.613219 5.167156 47 H 3.468044 4.386241 6.610048 3.937012 5.954468 48 H 4.613096 3.476617 4.914591 3.345914 5.238226 6 7 8 9 10 6 N 0.000000 7 N 2.261461 0.000000 8 N 4.466369 6.425805 0.000000 9 N 9.122209 11.216351 7.624863 0.000000 10 C 1.319990 1.359442 5.751772 9.905868 0.000000 11 C 2.203587 1.321112 5.646325 11.277448 2.087860 12 C 2.437065 3.601744 3.345095 9.963335 3.473951 13 C 3.301834 4.374535 2.956546 9.969927 4.273057 14 C 4.629203 5.867697 2.474658 10.037675 5.725417 15 C 5.747614 6.877146 3.182621 10.375778 6.759748 16 C 4.751666 6.433580 1.302742 8.885424 6.010542 17 C 6.074822 8.066669 2.305086 7.760359 7.393025 18 C 5.271906 7.377766 1.379610 6.862383 6.578142 19 C 8.199117 10.349846 6.482592 1.159767 9.068139 20 C 5.635802 7.863739 2.463307 5.387748 6.864617 21 C 6.519792 8.772143 3.726296 4.831183 7.710732 22 C 7.227631 9.482892 4.871057 3.508572 8.311883 23 C 7.153284 9.366285 5.079846 2.595353 8.142118 24 C 6.354633 8.518064 4.247593 3.509717 7.340894 25 C 5.544914 7.727752 2.868452 4.832502 6.661743 26 C 3.999073 4.278283 4.421854 11.312085 4.595074 27 C 4.340800 4.331264 5.189481 11.487602 4.670962 28 C 5.404100 4.863708 6.540586 12.802631 5.484718 29 C 6.097805 5.325550 7.210218 13.886556 6.163854 30 C 5.860461 5.278657 6.682738 13.750936 6.106317 31 C 4.879524 4.774087 5.351787 12.528835 5.370898 32 H 2.099116 2.151184 6.384365 9.622303 1.080775 33 H 3.231729 2.148388 6.122053 12.215177 3.147496 34 H 3.256625 5.001585 1.932086 8.131797 4.376068 35 H 5.106158 6.103925 3.316628 10.931577 6.142471 36 H 6.945919 8.964504 3.347756 7.718088 8.253304 37 H 6.884305 9.092458 4.065584 5.634828 8.101193 38 H 8.045746 10.285285 5.828032 3.490529 9.100091 39 H 6.617123 8.665678 4.887827 3.492578 7.480476 40 H 5.158193 7.224985 2.525115 5.646214 6.245270 41 H 4.131922 4.405479 4.940096 10.687350 4.474553 42 H 7.034253 6.032909 8.284994 14.889332 6.972333 43 H 6.659192 5.958217 7.441073 14.659931 6.880458 44 H 3.261389 3.970584 4.038163 10.877104 4.124697 45 H 2.518803 4.195164 2.736035 9.115121 3.753220 46 H 5.642737 6.904455 3.002800 9.652533 6.638749 47 H 6.654676 7.874593 3.486385 10.575423 7.730416 48 H 6.076293 6.861462 4.185259 11.332555 6.939997 11 12 13 14 15 11 C 0.000000 12 C 2.523170 0.000000 13 C 3.344074 1.553570 0.000000 14 C 4.760897 2.549598 1.563915 0.000000 15 C 5.838055 3.921394 2.560062 1.535506 0.000000 16 C 5.441887 2.967713 2.521310 1.506429 2.487547 17 C 7.219149 4.774149 4.810555 3.917146 4.684442 18 C 6.664592 4.354533 4.256955 3.669091 4.360119 19 C 10.323312 8.892525 8.891168 8.910342 9.277708 20 C 7.366881 5.318066 5.262219 4.931702 5.495507 21 C 8.335774 6.337899 6.492793 6.137805 6.787495 22 C 9.205820 7.409778 7.555137 7.334370 7.902853 23 C 9.208511 7.603735 7.589438 7.528794 7.942999 24 C 8.340699 6.779818 6.571351 6.589689 6.879499 25 C 7.377054 5.594293 5.323498 5.230196 5.568424 26 C 3.217983 2.512275 1.526230 2.538083 3.003987 27 C 3.600825 3.567141 2.532956 3.629326 3.682794 28 C 4.234145 4.701979 3.806376 4.779199 4.686009 29 C 4.540653 5.063721 4.350802 5.133846 5.127477 30 C 4.237523 4.383111 3.849051 4.427721 4.660394 31 C 3.580639 3.107872 2.563053 3.125084 3.626199 32 H 3.131380 4.460423 5.201282 6.634608 7.614183 33 H 1.080498 2.855957 3.535299 4.813834 5.836603 34 H 4.362665 2.652002 1.924578 2.491981 3.080473 35 H 4.876572 2.751066 2.166608 1.092194 2.154736 36 H 8.143478 5.732232 5.869589 4.953854 5.684375 37 H 8.574623 6.486683 6.781508 6.303490 7.067447 38 H 10.033861 8.262171 8.511574 8.263912 8.883447 39 H 8.593585 7.243316 6.916330 7.065124 7.216672 40 H 6.843883 5.128480 4.620306 4.608494 4.789556 41 H 3.903423 3.806563 2.724865 3.871229 3.833473 42 H 5.364248 6.108253 5.433646 6.185603 6.095545 43 H 4.894762 5.066207 4.698304 5.102207 5.373550 44 H 2.736764 1.090446 2.190095 2.809583 4.228202 45 H 3.309683 1.090353 2.180568 2.760719 4.197434 46 H 6.018434 4.219281 2.780655 2.169163 1.091989 47 H 6.795554 4.715986 3.511022 2.171887 1.092399 48 H 5.800418 4.242670 2.824585 2.173885 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431496 0.000000 18 C 2.226558 1.365979 0.000000 19 C 7.735290 6.613943 5.702620 0.000000 20 C 3.596531 2.537564 1.474722 4.227981 0.000000 21 C 4.717007 3.034926 2.503572 3.719747 1.400147 22 C 5.972973 4.411729 3.775513 2.453608 2.420851 23 C 6.316640 5.202920 4.267042 1.435586 2.792396 24 C 5.538314 4.939189 3.764745 2.454112 2.420863 25 C 4.155632 3.756532 2.486802 3.720545 1.399738 26 C 3.866636 6.243172 5.749494 10.262372 6.751185 27 C 4.882624 7.241881 6.556940 10.503605 7.366954 28 C 6.138344 8.535600 7.910960 11.839886 8.748552 29 C 6.585676 8.991130 8.552303 12.884305 9.541157 30 C 5.873855 8.213055 7.955493 12.697281 9.080824 31 C 4.527309 6.847153 6.598128 11.453871 7.747870 32 H 6.805493 8.009869 7.106771 8.879794 7.184078 33 H 5.698575 7.610943 7.192406 11.230052 8.046787 34 H 2.457914 4.200437 3.180603 7.074735 3.776379 35 H 2.119979 4.266756 4.328929 9.790823 5.699071 36 H 3.489960 1.079762 2.208557 6.611131 2.939776 37 H 4.822896 2.753662 2.729082 4.584932 2.160950 38 H 6.859824 5.077505 4.648848 2.674873 3.403765 39 H 6.179826 5.875609 4.633416 2.675733 3.403883 40 H 3.778019 4.022729 2.686227 4.594140 2.150695 41 H 4.904774 7.145197 6.286118 9.746437 6.909146 42 H 7.650951 10.058985 9.630216 13.903190 10.613152 43 H 6.517138 8.771368 8.654367 13.588296 9.854732 44 H 3.358073 5.097010 4.952370 9.789781 6.060440 45 H 2.577506 3.928658 3.507338 8.031282 4.422404 46 H 2.771941 4.807125 4.203529 8.591537 5.103897 47 H 2.697620 4.501449 4.416698 9.467695 5.611331 48 H 3.440298 5.716726 5.412944 10.250698 6.539041 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407680 1.399589 0.000000 24 C 2.788813 2.426241 1.399037 0.000000 25 C 2.414111 2.788949 2.407753 1.386149 0.000000 26 C 8.007181 9.044304 9.000964 7.907831 6.705132 27 C 8.681500 9.584468 9.342155 8.136610 7.060730 28 C 10.064706 10.967885 10.702976 9.477390 8.425792 29 C 10.819717 11.822569 11.684634 10.514602 9.381553 30 C 10.294135 11.397417 11.421993 10.346057 9.123549 31 C 8.937390 10.065005 10.149556 9.124115 7.869314 32 H 7.940593 8.373342 8.098445 7.350896 6.863514 33 H 9.044922 10.002211 10.062921 9.176702 8.129931 34 H 5.095156 5.981307 5.821174 4.711930 3.530329 35 H 6.793296 8.061528 8.386191 7.535001 6.162611 36 H 2.942484 4.261716 5.272131 5.280879 4.280833 37 H 1.084443 2.133518 3.385780 3.873015 3.401675 38 H 2.147064 1.083879 2.157188 3.407917 3.872801 39 H 3.872786 3.408033 2.156642 1.083981 2.147730 40 H 3.395351 3.872500 3.390969 2.142654 1.083568 41 H 8.242425 9.030482 8.656208 7.397929 6.423852 42 H 11.897781 12.889523 12.723658 11.534024 10.422847 43 H 11.020931 12.176376 12.284397 11.254888 9.999671 44 H 6.997759 8.150231 8.470922 7.718671 6.494335 45 H 5.340781 6.428899 6.725272 6.024670 4.851285 46 H 6.462658 7.449667 7.320054 6.160118 4.928709 47 H 6.816770 7.974023 8.116737 7.143933 5.827764 48 H 7.844585 8.946747 8.938879 7.825392 6.543245 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405831 1.385357 0.000000 29 C 2.824986 2.428801 1.385003 0.000000 30 C 2.442938 2.786015 2.380963 1.390398 0.000000 31 C 1.394856 2.378994 2.720685 2.393956 1.384269 32 H 5.566435 5.501251 6.282318 7.051041 7.103061 33 H 3.044235 3.530476 3.905417 3.892527 3.446196 34 H 3.196991 3.608879 4.993320 5.876899 5.635226 35 H 2.757810 4.039531 4.998101 5.054860 4.098709 36 H 7.296749 8.317021 9.605666 10.030742 9.208136 37 H 8.305019 9.119966 10.488664 11.129193 10.479304 38 H 10.015566 10.600503 11.984750 12.809251 12.338378 39 H 8.135505 8.179988 9.467911 10.598016 10.571013 40 H 5.900720 6.141581 7.485008 8.489779 8.322821 41 H 2.145858 1.081631 2.146136 3.402919 3.867541 42 H 3.907960 3.404626 2.147428 1.083162 2.162388 43 H 3.410014 3.868925 3.377562 2.162373 1.083406 44 H 2.750482 3.990020 4.925174 4.984097 4.055957 45 H 3.461277 4.469466 5.690259 6.121085 5.430051 46 H 3.332341 3.678574 4.771526 5.477285 5.249516 47 H 4.010792 4.743493 5.667805 5.991455 5.427355 48 H 2.669166 3.206021 3.957555 4.272490 3.877689 31 32 33 34 35 31 C 0.000000 32 H 6.408700 0.000000 33 H 2.985893 4.162237 0.000000 34 H 4.435180 5.011805 4.928170 0.000000 35 H 2.823072 7.125865 4.723278 3.494228 0.000000 36 H 7.844648 8.822850 8.540678 5.240445 5.211883 37 H 9.100549 8.398057 9.217942 5.625481 6.805851 38 H 10.991408 9.119137 10.834740 7.001962 8.928456 39 H 9.425358 7.399683 9.455448 4.998053 8.072753 40 H 7.126478 6.512198 7.556193 2.755616 5.623833 41 H 3.366944 5.159934 4.110032 3.168671 4.522135 42 H 3.386800 7.810794 4.654625 6.930213 6.062278 43 H 2.135497 7.896184 3.966695 6.556848 4.571325 44 H 2.819277 5.160307 2.701264 3.632101 2.565193 45 H 4.112951 4.601870 3.798895 2.537887 3.069231 46 H 4.259584 7.385543 6.174074 2.651929 3.061327 47 H 4.434088 8.583982 6.759028 3.894255 2.513414 48 H 3.078366 7.834983 5.639173 3.746465 2.474072 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726990 2.457847 0.000000 39 H 6.291305 4.956952 4.302709 0.000000 40 H 4.746927 4.297685 4.956360 2.472529 0.000000 41 H 8.220936 8.792441 10.068823 7.338789 5.459988 42 H 11.094696 12.212275 13.880685 11.576748 9.511402 43 H 9.717312 11.122313 13.085517 11.532314 9.240562 44 H 5.987255 7.000728 8.946571 8.243419 6.076310 45 H 4.834330 5.445664 7.241020 6.599616 4.560587 46 H 5.818056 6.900224 8.476799 6.381330 4.041067 47 H 5.393464 7.007509 8.908140 7.554897 5.156711 48 H 6.714549 8.126149 9.937388 8.086643 5.700718 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950533 2.518981 0.000000 44 H 4.472651 5.980962 4.535913 0.000000 45 H 4.538789 7.176212 6.086184 1.772228 0.000000 46 H 3.518040 6.437393 6.084098 4.762083 4.409506 47 H 4.912191 6.911189 6.008025 4.909438 4.851861 48 H 3.563734 5.173945 4.576169 4.425126 4.755325 46 47 48 46 H 0.000000 47 H 1.776102 0.000000 48 H 1.774414 1.771323 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320502 0.0729789 0.0655349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5082914903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4658370020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000095 0.000034 -0.000044 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3656 3549. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 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 0.000002041 0.000001425 0.000003815 2 9 -0.000000158 -0.000000135 0.000003146 3 9 -0.000003688 0.000002143 0.000002746 4 8 0.000000647 -0.000000309 -0.000000093 5 7 -0.000002509 0.000003854 0.000001976 6 7 0.000000249 -0.000006136 -0.000003049 7 7 -0.000003225 0.000000216 -0.000006135 8 7 0.000011216 0.000004451 0.000001052 9 7 -0.000008938 0.000002338 -0.000010077 10 6 0.000003609 0.000001550 0.000005803 11 6 0.000006423 0.000001373 0.000001479 12 6 -0.000001591 0.000002293 -0.000001124 13 6 0.000002565 -0.000001406 -0.000001572 14 6 -0.000003507 0.000000652 -0.000002419 15 6 -0.000003528 0.000003054 -0.000002821 16 6 -0.000007976 0.000003215 -0.000003447 17 6 -0.000001702 0.000001156 0.000003701 18 6 -0.000003570 -0.000006351 0.000000516 19 6 0.000003770 -0.000006159 0.000001140 20 6 -0.000003342 -0.000004203 0.000002100 21 6 0.000001434 0.000001495 0.000003374 22 6 -0.000003503 -0.000001626 -0.000000476 23 6 0.000005417 -0.000002730 0.000000383 24 6 0.000000367 -0.000000336 -0.000000138 25 6 -0.000002454 -0.000003952 -0.000000044 26 6 -0.000006750 -0.000002390 -0.000001974 27 6 -0.000004050 0.000000153 0.000003287 28 6 0.000002455 -0.000001864 -0.000007042 29 6 -0.000003386 0.000000744 0.000003538 30 6 0.000001513 0.000000983 0.000001897 31 6 0.000006090 0.000000627 0.000000512 32 1 0.000003323 -0.000002678 -0.000001400 33 1 0.000003013 -0.000002307 0.000002400 34 1 0.000002601 -0.000000410 -0.000002144 35 1 0.000000119 0.000000469 0.000000496 36 1 0.000003065 0.000002240 -0.000000785 37 1 0.000001618 0.000000515 -0.000000672 38 1 0.000000634 -0.000000634 -0.000000762 39 1 -0.000000427 -0.000001629 -0.000002388 40 1 0.000000003 0.000001749 -0.000002085 41 1 -0.000000233 -0.000001203 0.000000416 42 1 -0.000000592 0.000000796 0.000000356 43 1 0.000000634 0.000001504 0.000001219 44 1 0.000003497 0.000003915 0.000001498 45 1 0.000001590 -0.000002169 0.000001508 46 1 -0.000002460 0.000001793 0.000000822 47 1 0.000000009 0.000002327 0.000000942 48 1 -0.000000312 0.000001597 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011216 RMS 0.000003086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013154 RMS 0.000002120 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= 2.78D-09 DEPred=-1.97D-10 R=-1.41D+01 Trust test=-1.41D+01 RLast= 4.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00029 0.00229 0.00322 0.00394 Eigenvalues --- 0.00508 0.00793 0.00834 0.01070 0.01463 Eigenvalues --- 0.01547 0.01755 0.01792 0.01892 0.02037 Eigenvalues --- 0.02079 0.02104 0.02129 0.02152 0.02173 Eigenvalues --- 0.02189 0.02199 0.02222 0.02240 0.02261 Eigenvalues --- 0.02289 0.02306 0.02377 0.02464 0.02480 Eigenvalues --- 0.02528 0.03231 0.03366 0.03991 0.04255 Eigenvalues --- 0.04628 0.04893 0.05107 0.05292 0.05442 Eigenvalues --- 0.05557 0.05879 0.06214 0.06490 0.06597 Eigenvalues --- 0.07509 0.08245 0.08273 0.08712 0.10276 Eigenvalues --- 0.11912 0.12556 0.13536 0.13961 0.15215 Eigenvalues --- 0.15467 0.15682 0.15774 0.15876 0.15937 Eigenvalues --- 0.15967 0.16027 0.16064 0.16780 0.17789 Eigenvalues --- 0.17979 0.18657 0.19719 0.20305 0.21156 Eigenvalues --- 0.21665 0.21860 0.22114 0.22239 0.22940 Eigenvalues --- 0.23019 0.23189 0.23479 0.24180 0.24678 Eigenvalues --- 0.24706 0.24956 0.25439 0.25785 0.27410 Eigenvalues --- 0.28336 0.28889 0.29876 0.30748 0.31357 Eigenvalues --- 0.32643 0.33366 0.33712 0.34124 0.34268 Eigenvalues --- 0.34444 0.34650 0.34812 0.35147 0.35277 Eigenvalues --- 0.35356 0.35485 0.35523 0.35582 0.35617 Eigenvalues --- 0.35804 0.35932 0.36290 0.36554 0.36830 Eigenvalues --- 0.37886 0.38366 0.40016 0.40540 0.40643 Eigenvalues --- 0.42302 0.42468 0.43453 0.44567 0.44636 Eigenvalues --- 0.45646 0.45841 0.46571 0.46937 0.47137 Eigenvalues --- 0.47568 0.48530 0.49095 0.49546 0.50560 Eigenvalues --- 0.51787 0.52416 0.52817 0.54370 0.59608 Eigenvalues --- 0.61903 0.65790 1.25542 Eigenvalue 1 is 1.09D-06 Eigenvector: D64 D63 D74 D66 D73 1 0.29408 0.27779 -0.26880 0.25716 -0.24807 D76 D65 D68 D75 D67 1 -0.24535 0.24088 0.24006 -0.22462 0.22378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-2.08107836D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02170 0.41065 -0.05312 0.00221 0.61855 Iteration 1 RMS(Cart)= 0.00011628 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 3.27610 0.00000 0.00000 0.00001 0.00002 3.27612 R2 3.24695 0.00000 -0.00001 -0.00001 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00001 2.56047 R4 2.54050 0.00000 -0.00001 0.00001 -0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65316 R6 1.84048 0.00000 -0.00001 0.00001 0.00000 1.84048 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00001 2.49443 R11 2.56897 0.00000 0.00001 -0.00001 0.00001 2.56898 R12 2.49654 0.00000 -0.00001 0.00000 -0.00001 2.49653 R13 2.46183 0.00001 0.00001 0.00000 0.00001 2.46184 R14 2.60709 0.00000 0.00001 0.00000 0.00001 2.60710 R15 2.19164 -0.00001 -0.00001 -0.00001 -0.00002 2.19162 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 -0.00001 0.00000 0.00000 2.04184 R18 2.93582 0.00001 0.00001 -0.00002 0.00000 2.93582 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00001 2.06047 R21 2.95537 0.00000 0.00001 -0.00001 -0.00001 2.95537 R22 2.88416 -0.00001 -0.00002 0.00000 -0.00001 2.88414 R23 2.90169 0.00000 -0.00001 0.00001 0.00000 2.90169 R24 2.84674 0.00000 0.00001 0.00001 0.00002 2.84676 R25 2.06395 0.00000 0.00000 0.00001 0.00000 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 0.00000 0.00000 -0.00001 2.58132 R30 2.04045 0.00000 -0.00001 -0.00001 -0.00002 2.04044 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78681 R32 2.71286 -0.00001 -0.00002 -0.00002 -0.00004 2.71282 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 -0.00001 -0.00001 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00001 0.00000 2.04930 R37 2.64484 0.00000 0.00001 -0.00001 0.00000 2.64484 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63372 0.00000 -0.00001 0.00000 0.00000 2.63372 R44 2.63590 -0.00001 -0.00001 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00001 0.00001 0.00002 2.61796 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 -0.00001 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00000 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0.00083 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00871 0.00000 0.00001 0.00001 0.00002 -0.00869 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000640 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-3.062877D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992575 7.927739 6.675732 2 9 0 -2.010689 10.811544 2.836258 3 9 0 2.407125 9.474668 -0.004249 4 8 0 1.072956 8.393811 4.466352 5 7 0 1.118778 11.166229 5.086118 6 7 0 2.148006 10.902792 5.922740 7 7 0 2.708243 12.540839 4.467690 8 7 0 -0.510828 7.358495 6.485683 9 7 0 3.788282 4.283006 11.980837 10 6 0 3.072156 11.751607 5.513047 11 6 0 1.473219 12.138041 4.227276 12 6 0 -0.104792 10.395502 5.143681 13 6 0 -0.064922 9.168850 4.191151 14 6 0 -1.364963 8.318271 4.370678 15 6 0 -1.372372 7.102678 3.432564 16 6 0 -1.498491 7.858769 5.799098 17 6 0 -2.208880 7.236804 8.039790 18 6 0 -0.890495 7.008289 7.764960 19 6 0 2.997267 4.745800 11.270094 20 6 0 0.110106 6.430794 8.681524 21 6 0 -0.108055 6.400876 10.064245 22 6 0 0.832868 5.846101 10.916749 23 6 0 2.017484 5.318087 10.390687 24 6 0 2.251330 5.350655 9.011722 25 6 0 1.301009 5.904204 8.167994 26 6 0 0.060014 9.653215 2.749230 27 6 0 1.185251 9.327889 1.993974 28 6 0 1.309269 9.803267 0.698647 29 6 0 0.347736 10.603733 0.104569 30 6 0 -0.780517 10.934570 0.846717 31 6 0 -0.902824 10.458367 2.140726 32 1 0 4.040868 11.807766 5.988987 33 1 0 0.809208 12.516250 3.463392 34 1 0 0.910329 7.951811 5.318845 35 1 0 -2.220199 8.955140 4.134330 36 1 0 -2.757211 7.023353 8.945130 37 1 0 -1.011125 6.828735 10.485460 38 1 0 0.658452 5.828329 11.986354 39 1 0 3.170265 4.942064 8.607209 40 1 0 1.476080 5.925970 7.098882 41 1 0 1.959664 8.708851 2.426417 42 1 0 0.479607 10.958276 -0.910395 43 1 0 -1.564740 11.557636 0.433740 44 1 0 -0.944834 11.045841 4.897782 45 1 0 -0.212269 10.060348 6.175669 46 1 0 -0.491966 6.482553 3.613551 47 1 0 -2.267922 6.499786 3.599426 48 1 0 -1.364268 7.424805 2.388894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901224 0.000000 3 F 8.727652 5.419668 0.000000 4 O 4.650498 4.243996 4.789001 0.000000 5 N 5.469728 3.870560 5.516616 2.841216 0.000000 6 N 5.986945 5.179715 6.102122 3.093830 1.352275 7 N 7.658686 5.283970 5.430498 4.457802 2.190526 8 N 2.553278 5.243227 7.423736 2.767300 4.371869 9 N 9.349237 12.644097 13.134049 8.985499 10.101592 10 C 7.263248 5.821017 6.005604 4.045635 2.083416 11 C 6.607942 3.978962 5.086408 3.773145 1.344490 12 C 4.095891 3.021546 5.801625 2.419221 1.447224 13 C 4.035425 2.884473 4.879132 1.403990 2.488300 14 C 2.848668 2.997969 5.891171 2.440965 3.845996 15 C 3.718054 3.810344 5.632284 2.952181 5.045049 16 C 1.733647 4.214220 7.179402 2.945305 4.277585 17 C 1.718204 6.316233 9.540551 4.987843 5.936150 18 C 2.539792 6.325479 8.793062 4.081131 5.338711 19 C 8.192137 11.532669 12.240150 7.956247 9.110005 20 C 3.986311 7.606305 9.485996 4.748494 6.030648 21 C 4.704656 8.678583 10.823535 6.058300 6.999676 22 C 6.078936 9.901302 11.615205 6.939459 7.898213 23 C 6.761055 10.172200 11.201950 6.741659 7.946502 24 C 6.292595 9.280220 9.915619 5.595512 7.107316 25 C 4.975581 7.967229 8.986505 4.466801 6.100826 26 C 5.264312 2.374260 3.622493 2.358104 2.978463 27 C 6.429114 3.622803 2.346789 2.645328 3.597953 28 C 7.599277 4.075306 1.344369 4.029641 4.598245 29 C 7.842118 3.614896 2.351110 4.943162 5.072153 30 C 6.921824 2.342377 3.607842 4.795057 4.651184 31 C 5.597984 1.354940 4.065015 3.684377 3.641878 32 H 8.061982 6.895905 6.635612 4.773051 3.124956 33 H 6.769573 3.354272 4.881506 4.250881 2.133455 34 H 4.132116 4.782641 5.735401 0.973939 3.229566 35 H 2.847954 2.274890 6.229758 3.357112 4.116259 36 H 2.454277 7.226756 10.619355 6.050437 6.861391 37 H 4.432604 8.681716 11.345457 6.559156 7.245912 38 H 6.777922 10.755510 12.654177 7.956378 8.736037 39 H 7.115157 9.726097 9.761358 5.784459 7.439551 40 H 4.914775 7.361817 7.994659 3.630835 5.624873 41 H 6.572023 4.511429 2.587438 2.246516 3.717500 42 H 8.876346 4.501167 2.595673 5.986480 6.034065 43 H 7.360525 2.554920 4.506252 5.764476 5.385080 44 H 4.132422 2.332557 6.142810 3.360189 2.075683 45 H 3.539518 3.866559 6.737628 2.711256 2.044940 46 H 4.209343 4.653049 5.517786 2.613266 5.167182 47 H 3.468116 4.386326 6.610028 3.937049 5.954467 48 H 4.613167 3.476779 4.914517 3.345872 5.238204 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466357 6.425838 0.000000 9 N 9.122094 11.216313 7.624808 0.000000 10 C 1.319995 1.359446 5.751802 9.905813 0.000000 11 C 2.203582 1.321109 5.646317 11.277357 2.087855 12 C 2.437083 3.601749 3.345032 9.963198 3.473968 13 C 3.301819 4.374611 2.956534 9.969847 4.273090 14 C 4.629211 5.867750 2.474664 10.037620 5.725454 15 C 5.747600 6.877245 3.182646 10.375734 6.759791 16 C 4.751664 6.433587 1.302747 8.885378 6.010560 17 C 6.074852 8.066647 2.305090 7.760329 7.393052 18 C 5.271946 7.377805 1.379616 6.862343 6.578205 19 C 8.199023 10.349825 6.482553 1.159758 9.068105 20 C 5.635840 7.863801 2.463312 5.387712 6.864695 21 C 6.519903 8.772236 3.726308 4.831163 7.710867 22 C 7.227713 9.482980 4.871057 3.508564 8.312003 23 C 7.153217 9.366280 5.079831 2.595322 8.142105 24 C 6.354425 8.517966 4.247566 3.509663 7.340754 25 C 5.544769 7.727709 2.868430 4.832450 6.661669 26 C 3.999041 4.278387 4.421841 11.312015 4.595099 27 C 4.340786 4.331491 5.189474 11.487560 4.671048 28 C 5.404035 4.863858 6.540600 12.802601 5.484729 29 C 6.097666 5.325523 7.210223 13.886493 6.163742 30 C 5.860314 5.278540 6.682738 13.750849 6.106167 31 C 4.879417 4.774018 5.351777 12.528741 5.370800 32 H 2.099117 2.151194 6.384408 9.622270 1.080776 33 H 3.231721 2.148383 6.122024 12.215075 3.147491 34 H 3.256505 5.001613 1.932155 8.131720 4.376032 35 H 5.106171 6.103925 3.316637 10.931530 6.142484 36 H 6.945937 8.964447 3.347751 7.718063 8.253308 37 H 6.884509 9.092601 4.065607 5.634820 8.101403 38 H 8.045891 10.285414 5.828036 3.490543 9.100268 39 H 6.616772 8.665476 4.887787 3.492515 7.480197 40 H 5.157863 7.224811 2.525063 5.646157 6.245028 41 H 4.131965 4.405825 4.940085 10.687324 4.474739 42 H 7.034086 6.032836 8.285007 14.889272 6.972180 43 H 6.659011 5.958005 7.441070 14.659827 6.880247 44 H 3.261390 3.970512 4.038107 10.876947 4.124666 45 H 2.518846 4.195166 2.735919 9.114936 3.753248 46 H 5.642723 6.904616 3.002794 9.652461 6.638824 47 H 6.654673 7.874669 3.486436 10.575432 7.730459 48 H 6.076227 6.861525 4.185264 11.332477 6.939986 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344140 1.553569 0.000000 14 C 4.760932 2.549598 1.563912 0.000000 15 C 5.838136 3.921399 2.560068 1.535507 0.000000 16 C 5.441861 2.967656 2.521295 1.506438 2.487581 17 C 7.219089 4.774098 4.810549 3.917161 4.684471 18 C 6.664585 4.354496 4.256959 3.669103 4.360134 19 C 10.323237 8.892403 8.891108 8.910305 9.277688 20 C 7.366890 5.318028 5.262228 4.931713 5.495521 21 C 8.335808 6.337902 6.492825 6.137828 6.787504 22 C 9.205846 7.409761 7.555154 7.334380 7.902853 23 C 9.208454 7.603635 7.589403 7.528782 7.943007 24 C 8.340562 6.779641 6.571267 6.589660 6.879521 25 C 7.376967 5.594149 5.323436 5.230176 5.568447 26 C 3.218094 2.512280 1.526222 2.538055 3.003983 27 C 3.601044 3.567164 2.532945 3.629276 3.682736 28 C 4.234297 4.701983 3.806372 4.779178 4.686009 29 C 4.540653 5.063674 4.350785 5.133845 5.127544 30 C 4.237434 4.383047 3.849037 4.427742 4.660504 31 C 3.580583 3.107821 2.563041 3.125103 3.626289 32 H 3.131378 4.460441 5.201308 6.634645 7.614219 33 H 1.080496 2.855931 3.535367 4.813856 5.836695 34 H 4.362669 2.651938 1.924576 2.492041 3.080553 35 H 4.876560 2.751069 2.166592 1.092195 2.154739 36 H 8.143384 5.732166 5.869573 4.953865 5.684404 37 H 8.574704 6.486745 6.781575 6.303529 7.067453 38 H 10.033922 8.262189 8.511612 8.263930 8.883441 39 H 8.593362 7.243066 6.916193 7.065074 7.216700 40 H 6.843679 5.128224 4.620158 4.608441 4.789593 41 H 3.903725 3.806612 2.724855 3.871156 3.833352 42 H 5.364212 6.108197 5.433629 6.185612 6.095634 43 H 4.894587 5.066118 4.698286 5.102242 5.373695 44 H 2.736687 1.090449 2.190129 2.809623 4.228260 45 H 3.309669 1.090356 2.180548 2.760711 4.197413 46 H 6.018567 4.219285 2.780680 2.169154 1.091982 47 H 6.795605 4.715979 3.511018 2.171878 1.092397 48 H 5.800480 4.242661 2.824557 2.173879 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226564 1.365975 0.000000 19 C 7.735258 6.613919 5.702589 0.000000 20 C 3.596537 2.537551 1.474718 4.227954 0.000000 21 C 4.717017 3.034906 2.503573 3.719727 1.400145 22 C 5.972974 4.411709 3.775505 2.453596 2.420843 23 C 6.316631 5.202916 4.267033 1.435564 2.792391 24 C 5.538298 4.939198 3.764736 2.454082 2.420862 25 C 4.155622 3.756538 2.486792 3.720513 1.399736 26 C 3.866609 6.243152 5.749491 10.262324 6.751194 27 C 4.882597 7.241868 6.556946 10.503587 7.366982 28 C 6.138338 8.535601 7.910982 11.839882 8.748594 29 C 6.585670 8.991120 8.552311 12.884268 9.541177 30 C 5.873851 8.213039 7.955493 12.697217 9.080827 31 C 4.527297 6.847132 6.598121 11.453798 7.747865 32 H 6.805523 8.009922 7.106856 8.879784 7.184183 33 H 5.698520 7.610836 7.192364 11.229964 8.046765 34 H 2.457990 4.200505 3.180672 7.074686 3.776435 35 H 2.119987 4.266782 4.328950 9.790792 5.699089 36 H 3.489959 1.079753 2.208541 6.611106 2.939748 37 H 4.822913 2.753622 2.729087 4.584918 2.160949 38 H 6.859827 5.077475 4.648840 2.674874 3.403755 39 H 6.179801 5.875627 4.633406 2.675706 3.403882 40 H 3.777992 4.022751 2.686216 4.594108 2.150695 41 H 4.904738 7.145183 6.286124 9.746436 6.909181 42 H 7.650955 10.058983 9.630231 13.903157 10.613177 43 H 6.517137 8.771346 8.654360 13.588215 9.854723 44 H 3.358025 5.096940 4.952321 9.789639 6.060384 45 H 2.577426 3.928589 3.507264 8.031109 4.422318 46 H 2.771945 4.807108 4.203501 8.591491 5.103873 47 H 2.697668 4.501501 4.416735 9.467726 5.611372 48 H 3.440324 5.716760 5.412950 10.250647 6.539039 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407678 1.399590 0.000000 24 C 2.788812 2.426237 1.399032 0.000000 25 C 2.414107 2.788939 2.407744 1.386147 0.000000 26 C 8.007209 9.044323 9.000938 7.907762 6.705085 27 C 8.681551 9.584515 9.342158 8.136566 7.060704 28 C 10.064766 10.967941 10.702993 9.477365 8.425789 29 C 10.819746 11.822591 11.684620 10.514556 9.381532 30 C 10.294145 11.397415 11.421955 10.345991 9.123511 31 C 8.937396 10.064999 10.149509 9.124034 7.869260 32 H 7.940766 8.373503 8.098456 7.350759 6.863451 33 H 9.044912 10.002198 10.062847 9.176570 8.129841 34 H 5.095226 5.981349 5.821157 4.711861 3.530294 35 H 6.793328 8.061547 8.386186 7.534974 6.162594 36 H 2.942435 4.261675 5.272123 5.280894 4.280839 37 H 1.084445 2.133516 3.385780 3.873014 3.401671 38 H 2.147055 1.083878 2.157189 3.407913 3.872790 39 H 3.872786 3.408031 2.156639 1.083982 2.147729 40 H 3.395350 3.872494 3.390962 2.142652 1.083571 41 H 8.242490 9.030545 8.656225 7.397891 6.423830 42 H 11.897814 12.889548 12.723649 11.533985 10.422835 43 H 11.020923 12.176355 12.284343 11.254812 9.999625 44 H 6.997731 8.150183 8.470802 7.718491 6.494192 45 H 5.340751 6.428843 6.725118 6.024427 4.851073 46 H 6.462625 7.449628 7.320034 6.160123 4.928712 47 H 6.816795 7.974046 8.116794 7.144025 5.827847 48 H 7.844585 8.946732 8.938859 7.825375 6.543235 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405835 1.385365 0.000000 29 C 2.824978 2.428799 1.384999 0.000000 30 C 2.442933 2.786013 2.380962 1.390392 0.000000 31 C 1.394849 2.378986 2.720681 2.393943 1.384264 32 H 5.566446 5.501315 6.282305 7.050908 7.102899 33 H 3.044387 3.530757 3.905657 3.892605 3.446147 34 H 3.196988 3.608870 4.993323 5.876894 5.635224 35 H 2.757749 4.039450 4.998038 5.054812 4.098686 36 H 7.296718 8.316998 9.605657 10.030719 9.208107 37 H 8.305075 9.120042 10.488745 11.129241 10.479334 38 H 10.015604 10.600570 11.984824 12.809287 12.338389 39 H 8.135387 8.179891 9.467838 10.597928 10.570906 40 H 5.900599 6.141475 7.484936 8.489702 8.322732 41 H 2.145857 1.081633 2.146147 3.402921 3.867541 42 H 3.907953 3.404622 2.147417 1.083163 2.162387 43 H 3.410006 3.868922 3.377561 2.162371 1.083405 44 H 2.750527 3.990077 4.925211 4.984083 4.055922 45 H 3.461268 4.469466 5.690249 6.121039 5.430000 46 H 3.332390 3.678590 4.771609 5.477424 5.249675 47 H 4.010764 4.743421 5.667786 5.991500 5.427439 48 H 2.669125 3.205891 3.957501 4.272550 3.877825 31 32 33 34 35 31 C 0.000000 32 H 6.408595 0.000000 33 H 2.985864 4.162236 0.000000 34 H 4.435177 5.011762 4.928188 0.000000 35 H 2.823053 7.125882 4.723237 3.494274 0.000000 36 H 7.844615 8.822883 8.540533 5.240498 5.211907 37 H 9.100579 8.398313 9.217965 5.625584 6.805902 38 H 10.991416 9.119365 10.834754 7.002020 8.928485 39 H 9.425236 7.399386 9.455250 4.997922 8.072703 40 H 7.126368 6.511953 7.556010 2.755474 5.623781 41 H 3.366937 5.160097 4.110372 3.168652 4.522044 42 H 3.386792 7.810614 4.654668 6.930208 6.062240 43 H 2.135492 7.895960 3.966531 6.556843 4.571321 44 H 2.819263 5.160280 2.701155 3.632071 2.565238 45 H 4.112912 4.601901 3.798857 2.537774 3.069256 46 H 4.259708 7.385606 6.174229 2.652015 3.061321 47 H 4.434148 8.584025 6.759074 3.894363 2.513396 48 H 3.078476 7.834955 5.639269 3.746484 2.474083 36 37 38 39 40 36 H 0.000000 37 H 2.336517 0.000000 38 H 4.726931 2.457841 0.000000 39 H 6.291337 4.956952 4.302707 0.000000 40 H 4.746961 4.297684 4.956353 2.472526 0.000000 41 H 8.220914 8.792531 10.068910 7.338695 5.459873 42 H 11.094682 12.212325 13.880723 11.576668 9.511339 43 H 9.717276 11.122323 13.085504 11.532202 9.240474 44 H 5.987165 7.000751 8.946553 8.243178 6.076079 45 H 4.834251 5.445713 7.241008 6.599300 4.560255 46 H 5.818035 6.900182 8.476750 6.381353 4.041104 47 H 5.393521 7.007511 8.908146 7.555016 5.156841 48 H 6.714587 8.126155 9.937372 8.086621 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950532 2.518985 0.000000 44 H 4.472726 5.980937 4.535844 0.000000 45 H 4.538802 7.176159 6.086115 1.772242 0.000000 46 H 3.517979 6.437556 6.084284 4.762135 4.409455 47 H 4.912067 6.911261 6.008151 4.909470 4.851838 48 H 3.563524 5.174031 4.576364 4.425193 4.755297 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771338 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320512 0.0729791 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5115221421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4690676809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000137 -0.000030 0.000049 Rot= 1.000000 0.000002 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2708 2643. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000002096 0.000002350 -0.000002429 2 9 0.000001229 0.000000463 0.000002245 3 9 -0.000003744 -0.000000014 0.000001061 4 8 -0.000005211 -0.000001854 0.000001977 5 7 0.000007896 0.000005530 0.000002389 6 7 0.000000501 -0.000003287 -0.000003546 7 7 0.000000754 -0.000005639 -0.000005020 8 7 0.000004018 0.000000407 -0.000000033 9 7 0.000006840 -0.000007108 0.000005406 10 6 -0.000002429 -0.000000124 0.000007406 11 6 0.000000168 0.000002442 -0.000000390 12 6 -0.000000198 0.000004056 0.000002293 13 6 0.000003864 -0.000001181 -0.000004174 14 6 -0.000003480 0.000004449 0.000006002 15 6 -0.000004669 0.000007100 0.000002512 16 6 -0.000005718 -0.000002885 -0.000002638 17 6 -0.000000358 0.000000847 0.000000491 18 6 -0.000000543 0.000000231 -0.000001828 19 6 -0.000000652 -0.000001910 -0.000004112 20 6 0.000002038 0.000001141 0.000000067 21 6 -0.000005708 -0.000002496 0.000001134 22 6 0.000000190 0.000000501 0.000002292 23 6 -0.000005212 0.000000528 -0.000003817 24 6 -0.000000288 -0.000004172 -0.000003828 25 6 0.000001625 0.000002562 -0.000003998 26 6 0.000001040 0.000000437 -0.000000726 27 6 -0.000000037 0.000001112 -0.000003355 28 6 0.000003105 -0.000002498 0.000004608 29 6 -0.000000403 0.000001335 -0.000004038 30 6 -0.000000938 0.000001967 0.000001932 31 6 -0.000002418 0.000000995 0.000002315 32 1 0.000003020 -0.000002155 -0.000002093 33 1 0.000002255 -0.000000461 0.000001956 34 1 0.000001941 -0.000001314 -0.000004325 35 1 -0.000000014 -0.000000391 0.000000729 36 1 -0.000001017 0.000000701 0.000003489 37 1 0.000002825 -0.000000144 -0.000000472 38 1 0.000001075 -0.000001085 0.000000277 39 1 -0.000001130 -0.000001871 -0.000002090 40 1 -0.000002246 -0.000001611 -0.000000169 41 1 -0.000001032 0.000000222 -0.000000747 42 1 -0.000001552 0.000000866 0.000000789 43 1 0.000000276 0.000001770 0.000000574 44 1 0.000002495 -0.000001936 0.000001406 45 1 0.000001074 0.000000921 -0.000000163 46 1 0.000001261 -0.000001064 0.000000890 47 1 -0.000000807 0.000001684 -0.000000857 48 1 -0.000001784 0.000000582 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007896 RMS 0.000002772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010864 RMS 0.000001698 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -8.87D-10 DEPred=-3.06D-09 R= 2.90D-01 Trust test= 2.90D-01 RLast= 6.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00090 0.00228 0.00322 0.00522 Eigenvalues --- 0.00687 0.00799 0.00895 0.01387 0.01435 Eigenvalues --- 0.01567 0.01673 0.01810 0.01899 0.01992 Eigenvalues --- 0.02078 0.02129 0.02138 0.02152 0.02186 Eigenvalues --- 0.02189 0.02207 0.02226 0.02249 0.02259 Eigenvalues --- 0.02308 0.02380 0.02401 0.02443 0.02485 Eigenvalues --- 0.02549 0.03246 0.03376 0.04171 0.04468 Eigenvalues --- 0.04627 0.04997 0.05169 0.05271 0.05383 Eigenvalues --- 0.05651 0.05837 0.06285 0.06563 0.06916 Eigenvalues --- 0.07224 0.08003 0.08562 0.08840 0.10260 Eigenvalues --- 0.12028 0.12220 0.13793 0.14233 0.15028 Eigenvalues --- 0.15301 0.15681 0.15775 0.15915 0.15923 Eigenvalues --- 0.15968 0.16002 0.16056 0.16605 0.17780 Eigenvalues --- 0.18047 0.19017 0.19558 0.20430 0.21019 Eigenvalues --- 0.21688 0.21891 0.22053 0.22273 0.22840 Eigenvalues --- 0.22906 0.23493 0.23589 0.24330 0.24709 Eigenvalues --- 0.24903 0.25282 0.25504 0.25754 0.27140 Eigenvalues --- 0.28241 0.29223 0.30027 0.30731 0.32242 Eigenvalues --- 0.32629 0.33197 0.33812 0.34080 0.34269 Eigenvalues --- 0.34596 0.34670 0.34905 0.35185 0.35261 Eigenvalues --- 0.35321 0.35508 0.35524 0.35585 0.35604 Eigenvalues --- 0.35821 0.35933 0.36467 0.36673 0.36874 Eigenvalues --- 0.38054 0.38528 0.39896 0.40745 0.40931 Eigenvalues --- 0.42476 0.42587 0.43552 0.44443 0.44834 Eigenvalues --- 0.45588 0.45979 0.46723 0.46975 0.47176 Eigenvalues --- 0.47805 0.48606 0.49236 0.49764 0.50382 Eigenvalues --- 0.51809 0.52354 0.53071 0.54109 0.59604 Eigenvalues --- 0.62143 0.65099 1.26354 Eigenvalue 1 is 9.61D-06 Eigenvector: D65 D67 D63 D66 D68 1 0.40623 0.36948 0.36144 0.35595 0.31919 D64 D73 D75 D74 D76 1 0.31116 -0.20363 -0.20213 -0.16366 -0.16216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.42625981D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.09092 0.04437 0.58239 0.26747 0.01484 Iteration 1 RMS(Cart)= 0.00058662 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27612 0.00000 -0.00001 -0.00003 -0.00004 3.27608 R2 3.24694 0.00000 0.00001 -0.00001 0.00000 3.24694 R3 2.56047 0.00000 0.00000 -0.00002 -0.00002 2.56045 R4 2.54049 0.00000 -0.00001 0.00001 0.00001 2.54050 R5 2.65316 0.00000 -0.00001 0.00000 0.00000 2.65315 R6 1.84048 0.00000 -0.00001 0.00000 -0.00001 1.84047 R7 2.55543 0.00000 0.00000 -0.00003 -0.00003 2.55539 R8 2.54072 0.00000 0.00000 -0.00003 -0.00003 2.54069 R9 2.73486 0.00000 0.00000 0.00004 0.00004 2.73490 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00001 0.00002 2.56900 R12 2.49653 0.00000 0.00000 0.00002 0.00002 2.49655 R13 2.46184 0.00000 0.00000 0.00002 0.00002 2.46185 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19162 0.00001 0.00001 -0.00001 -0.00001 2.19162 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93582 0.00001 0.00001 0.00004 0.00005 2.93587 R19 2.06065 0.00000 -0.00001 -0.00002 -0.00002 2.06063 R20 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R21 2.95537 0.00000 0.00001 -0.00001 0.00000 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 0.00000 -0.00001 0.00001 0.00001 2.90170 R24 2.84676 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 0.00000 2.06395 R26 2.06355 0.00000 0.00001 0.00000 0.00002 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00001 -0.00001 2.58131 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04044 R31 2.78681 0.00000 0.00000 0.00000 0.00001 2.78682 R32 2.71282 0.00001 0.00002 0.00000 0.00002 2.71284 R33 2.64589 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64512 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 -0.00001 2.04929 R37 2.64484 0.00000 0.00000 0.00001 0.00002 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00001 0.00002 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00001 0.00000 0.00001 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86165 0.00001 0.00003 -0.00006 -0.00004 1.86161 A3 1.91279 0.00000 0.00001 0.00003 0.00003 1.91282 A4 2.11196 0.00000 -0.00001 0.00002 0.00001 2.11196 A5 2.25651 0.00000 0.00000 -0.00004 -0.00004 2.25648 A6 1.78807 0.00000 0.00000 0.00001 0.00000 1.78808 A7 1.78562 0.00000 0.00000 0.00001 0.00001 1.78563 A8 1.95793 0.00000 0.00000 -0.00001 -0.00002 1.95792 A9 2.00928 0.00000 0.00000 -0.00002 -0.00002 2.00926 A10 2.12264 0.00000 0.00001 0.00001 0.00002 2.12266 A11 2.15124 0.00000 -0.00001 0.00001 0.00000 2.15124 A12 1.92899 0.00000 -0.00001 -0.00002 -0.00003 1.92896 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20984 0.00000 0.00000 0.00002 0.00003 2.20987 A15 1.95455 0.00000 0.00001 -0.00002 -0.00001 1.95454 A16 1.90152 0.00000 0.00001 -0.00002 -0.00001 1.90151 A17 1.85947 0.00000 0.00000 0.00004 0.00004 1.85951 A18 1.93094 0.00000 -0.00002 0.00000 -0.00003 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A21 1.91397 0.00000 0.00002 0.00000 0.00002 1.91400 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86924 0.00000 -0.00001 -0.00001 -0.00002 1.86922 A24 1.91528 0.00000 -0.00002 0.00001 0.00000 1.91528 A25 1.90793 0.00000 0.00001 -0.00001 0.00000 1.90792 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94383 0.00000 -0.00002 0.00001 -0.00002 1.94382 A28 1.92669 0.00000 0.00003 0.00003 0.00006 1.92675 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88489 A30 1.91495 0.00000 -0.00002 -0.00003 -0.00005 1.91490 A31 1.90248 0.00000 -0.00001 0.00000 -0.00001 1.90247 A32 1.88983 0.00000 0.00001 0.00000 0.00000 1.88983 A33 1.92242 0.00000 -0.00001 0.00002 0.00001 1.92243 A34 1.92575 0.00000 0.00002 0.00000 0.00001 1.92577 A35 1.92864 0.00000 0.00002 -0.00001 0.00001 1.92865 A36 1.89888 0.00000 -0.00001 -0.00001 -0.00001 1.89887 A37 1.89638 0.00000 -0.00001 0.00001 0.00001 1.89638 A38 1.89104 0.00000 -0.00001 -0.00002 -0.00003 1.89101 A39 1.98467 0.00000 0.00000 0.00000 0.00001 1.98467 A40 2.14567 0.00000 0.00000 -0.00005 -0.00005 2.14562 A41 2.15276 0.00000 0.00000 0.00004 0.00004 2.15280 A42 1.92598 0.00000 -0.00001 -0.00001 -0.00002 1.92597 A43 2.11007 0.00000 0.00001 0.00001 0.00002 2.11009 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99293 0.00000 0.00000 0.00001 0.00002 1.99295 A46 2.08174 0.00000 -0.00001 0.00001 0.00000 2.08174 A47 2.20847 0.00000 0.00001 -0.00002 -0.00002 2.20845 A48 2.11348 0.00000 0.00001 -0.00003 -0.00002 2.11345 A49 2.09045 0.00000 -0.00001 0.00001 -0.00001 2.09044 A50 2.07926 0.00000 0.00001 0.00002 0.00003 2.07929 A51 2.10639 0.00000 0.00000 -0.00001 -0.00001 2.10638 A52 2.10007 0.00000 0.00000 -0.00002 -0.00002 2.10005 A53 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00001 0.00001 2.09548 A57 2.09188 0.00000 0.00000 -0.00001 -0.00002 2.09186 A58 2.09324 0.00000 0.00000 -0.00001 -0.00001 2.09323 A59 2.09806 0.00000 0.00000 0.00002 0.00003 2.09809 A60 2.08824 0.00000 0.00000 -0.00002 -0.00002 2.08822 A61 2.09525 0.00000 0.00000 0.00002 0.00002 2.09528 A62 2.09969 0.00000 0.00000 0.00000 -0.00001 2.09968 A63 2.10624 0.00000 0.00000 0.00000 -0.00001 2.10623 A64 2.08505 0.00000 0.00000 0.00001 0.00000 2.08506 A65 2.09188 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A67 2.13986 0.00000 0.00000 0.00001 0.00001 2.13987 A68 2.04390 0.00000 0.00001 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00001 0.00001 2.08863 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 A73 2.07595 0.00000 0.00000 0.00001 0.00001 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 -0.00001 2.06226 A76 2.10202 0.00000 0.00001 0.00002 0.00003 2.10204 A77 2.11890 0.00000 0.00000 -0.00002 -0.00002 2.11888 A78 2.08152 0.00000 0.00000 0.00000 0.00001 2.08153 A79 2.11853 0.00000 -0.00001 -0.00002 -0.00003 2.11850 A80 2.08313 0.00000 0.00000 0.00002 0.00002 2.08316 A81 2.08395 0.00000 0.00000 0.00000 -0.00001 2.08394 A82 2.05154 0.00000 0.00001 0.00000 0.00001 2.05155 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14765 A84 3.14121 0.00000 -0.00001 -0.00012 -0.00013 3.14109 A85 3.14225 0.00000 0.00000 0.00000 -0.00001 3.14225 D1 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D2 3.12784 0.00000 0.00002 -0.00009 -0.00007 3.12778 D3 0.00813 0.00000 0.00000 0.00001 0.00001 0.00814 D4 -3.11271 0.00000 -0.00001 -0.00006 -0.00006 -3.11277 D5 1.25624 0.00000 0.00006 -0.00014 -0.00008 1.25616 D6 -0.85781 0.00000 0.00006 -0.00015 -0.00009 -0.85790 D7 -2.95842 0.00000 0.00007 -0.00016 -0.00008 -2.95851 D8 0.00529 0.00000 0.00001 0.00003 0.00003 0.00533 D9 3.08618 0.00000 -0.00006 0.00011 0.00005 3.08623 D10 -0.00647 0.00000 0.00001 -0.00003 -0.00003 -0.00650 D11 -3.14112 0.00000 0.00000 -0.00002 -0.00002 -3.14114 D12 -3.08083 0.00000 0.00009 -0.00013 -0.00005 -3.08087 D13 0.06770 0.00000 0.00008 -0.00012 -0.00004 0.06766 D14 -1.58729 0.00000 -0.00002 0.00027 0.00025 -1.58704 D15 2.55412 0.00000 0.00000 0.00030 0.00030 2.55442 D16 0.51006 0.00000 -0.00001 0.00028 0.00027 0.51033 D17 1.48039 0.00000 -0.00010 0.00038 0.00027 1.48066 D18 -0.66138 0.00000 -0.00009 0.00041 0.00032 -0.66106 D19 -2.70545 0.00000 -0.00009 0.00039 0.00030 -2.70516 D20 -0.00261 0.00000 -0.00002 -0.00001 -0.00003 -0.00264 D21 3.13199 0.00000 0.00002 -0.00001 0.00001 3.13200 D22 -0.00109 0.00000 0.00002 -0.00001 0.00002 -0.00107 D23 -3.13556 0.00000 -0.00002 0.00000 -0.00003 -3.13559 D24 0.00448 0.00000 -0.00002 0.00002 0.00001 0.00449 D25 3.13881 0.00000 -0.00001 0.00001 0.00000 3.13881 D26 -0.00837 0.00000 0.00000 0.00004 0.00004 -0.00833 D27 -3.13602 0.00000 -0.00002 0.00010 0.00008 -3.13594 D28 0.01504 0.00000 0.00001 -0.00004 -0.00003 0.01501 D29 -3.13660 0.00000 0.00001 0.00003 0.00004 -3.13656 D30 0.94790 0.00000 0.00003 -0.00013 -0.00009 0.94781 D31 3.07045 0.00000 0.00004 -0.00013 -0.00009 3.07036 D32 -1.09651 0.00000 0.00003 -0.00011 -0.00008 -1.09659 D33 3.07289 0.00000 0.00004 -0.00017 -0.00014 3.07275 D34 -1.08775 0.00000 0.00004 -0.00017 -0.00013 -1.08789 D35 1.02847 0.00000 0.00003 -0.00015 -0.00012 1.02835 D36 -1.11504 0.00000 0.00003 -0.00016 -0.00014 -1.11518 D37 1.00751 0.00000 0.00003 -0.00016 -0.00014 1.00737 D38 3.12373 0.00000 0.00002 -0.00014 -0.00013 3.12360 D39 -1.04020 0.00000 -0.00002 -0.00004 -0.00006 -1.04026 D40 1.09158 0.00000 -0.00005 -0.00005 -0.00010 1.09148 D41 -3.12860 0.00000 -0.00001 -0.00004 -0.00005 -3.12865 D42 3.12971 0.00000 -0.00004 -0.00005 -0.00008 3.12963 D43 -1.02169 0.00000 -0.00006 -0.00006 -0.00012 -1.02181 D44 1.04131 0.00000 -0.00003 -0.00005 -0.00007 1.04124 D45 1.02525 0.00000 -0.00003 -0.00005 -0.00009 1.02517 D46 -3.12615 0.00000 -0.00006 -0.00006 -0.00012 -3.12627 D47 -1.06315 0.00000 -0.00002 -0.00005 -0.00008 -1.06322 D48 -0.02968 0.00000 -0.00004 -0.00016 -0.00020 -0.02988 D49 -3.13879 0.00000 -0.00007 -0.00017 -0.00023 -3.13902 D50 2.04276 0.00000 -0.00001 -0.00017 -0.00018 2.04258 D51 -1.06634 0.00000 -0.00004 -0.00018 -0.00022 -1.06656 D52 -2.13157 0.00000 -0.00003 -0.00015 -0.00018 -2.13175 D53 1.04251 0.00000 -0.00006 -0.00016 -0.00022 1.04230 D54 1.00612 0.00000 0.00003 0.00005 0.00008 1.00620 D55 3.10286 0.00000 0.00003 0.00005 0.00008 3.10295 D56 -1.08935 0.00000 0.00004 0.00003 0.00006 -1.08929 D57 -1.13243 0.00000 0.00003 0.00003 0.00006 -1.13237 D58 0.96431 0.00000 0.00002 0.00003 0.00006 0.96437 D59 3.05528 0.00000 0.00003 0.00000 0.00003 3.05532 D60 3.08405 0.00000 0.00004 0.00005 0.00009 3.08414 D61 -1.10240 0.00000 0.00004 0.00005 0.00009 -1.10231 D62 0.98857 0.00000 0.00004 0.00002 0.00007 0.98864 D63 2.36905 0.00000 0.00007 0.00071 0.00078 2.36983 D64 -0.78775 0.00000 0.00009 0.00064 0.00073 -0.78702 D65 -1.76545 0.00000 0.00004 0.00072 0.00076 -1.76468 D66 1.36094 0.00000 0.00007 0.00065 0.00072 1.36166 D67 0.30908 0.00000 0.00003 0.00070 0.00072 0.30980 D68 -2.84772 0.00000 0.00005 0.00063 0.00068 -2.84704 D69 -0.01464 0.00000 -0.00001 0.00001 0.00001 -0.01463 D70 3.13785 0.00000 -0.00001 -0.00005 -0.00007 3.13779 D71 3.10411 0.00000 0.00001 0.00008 0.00009 3.10420 D72 -0.02657 0.00000 0.00000 0.00001 0.00001 -0.02656 D73 2.83222 0.00000 -0.00002 -0.00046 -0.00047 2.83175 D74 -0.30734 0.00000 -0.00003 -0.00043 -0.00046 -0.30780 D75 -0.32078 0.00000 -0.00001 -0.00038 -0.00039 -0.32117 D76 2.82285 0.00000 -0.00002 -0.00036 -0.00038 2.82246 D77 3.13209 0.00000 0.00002 0.00004 0.00006 3.13215 D78 -0.02831 0.00000 -0.00003 0.00002 -0.00001 -0.02832 D79 -0.01152 0.00000 0.00003 0.00002 0.00005 -0.01147 D80 3.11127 0.00000 -0.00002 0.00000 -0.00002 3.11125 D81 -3.13576 0.00000 0.00002 -0.00003 -0.00001 -3.13577 D82 -0.00035 0.00000 -0.00002 -0.00004 -0.00006 -0.00041 D83 0.00782 0.00000 0.00001 -0.00001 0.00000 0.00782 D84 -3.13995 0.00000 -0.00003 -0.00002 -0.00005 -3.14000 D85 0.00732 0.00000 -0.00004 -0.00001 -0.00005 0.00727 D86 3.13916 0.00000 -0.00004 -0.00001 -0.00005 3.13911 D87 -3.11572 0.00000 0.00001 0.00001 0.00002 -3.11570 D88 0.01612 0.00000 0.00001 0.00001 0.00002 0.01614 D89 3.13836 0.00000 0.00000 -0.00004 -0.00005 3.13831 D90 0.00067 0.00000 0.00001 -0.00001 0.00000 0.00068 D91 0.00649 0.00000 0.00000 -0.00004 -0.00005 0.00644 D92 -3.13119 0.00000 0.00001 -0.00001 0.00000 -3.13119 D93 3.14119 0.00000 0.00004 0.00006 0.00010 3.14128 D94 0.00260 0.00000 0.00002 0.00004 0.00006 0.00265 D95 -0.00432 0.00000 0.00003 0.00002 0.00005 -0.00427 D96 3.14028 0.00000 0.00000 0.00001 0.00001 3.14028 D97 0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13859 0.00000 -0.00001 0.00000 -0.00001 3.13858 D100 0.00320 0.00000 0.00002 0.00002 0.00004 0.00324 D101 -3.10924 0.00000 -0.00005 0.00001 -0.00004 -3.10928 D102 0.02673 0.00000 -0.00004 0.00003 -0.00001 0.02671 D103 0.00161 0.00000 -0.00002 0.00002 0.00000 0.00161 D104 3.13758 0.00000 -0.00001 0.00003 0.00002 3.13760 D105 -0.02275 0.00000 0.00005 0.00000 0.00005 -0.02270 D106 3.10812 0.00000 0.00006 -0.00001 0.00005 3.10817 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00003 -0.00001 0.00002 -0.00193 D109 3.13942 0.00000 0.00001 0.00000 0.00001 3.13943 D110 -0.00021 0.00000 -0.00001 -0.00002 -0.00002 -0.00023 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13614 0.00000 -0.00002 -0.00003 -0.00004 -3.13618 D113 -3.14058 0.00000 0.00001 -0.00001 0.00000 -3.14058 D114 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00030 D115 -0.00095 0.00000 0.00003 0.00000 0.00003 -0.00092 D116 3.13993 0.00000 0.00002 0.00000 0.00003 3.13996 D117 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00063 D118 3.14119 0.00000 -0.00001 0.00000 0.00000 3.14119 D119 -3.14023 0.00000 -0.00002 0.00001 -0.00001 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 -0.00001 -0.00001 3.13187 D122 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00869 0.00000 -0.00001 -0.00001 -0.00002 -0.00871 D124 -3.13974 0.00000 -0.00002 0.00000 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003103 0.000006 NO RMS Displacement 0.000587 0.000004 NO Predicted change in Energy=-3.263902D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992941 7.926590 6.675291 2 9 0 -2.010761 10.811578 2.836378 3 9 0 2.407047 9.474924 -0.004245 4 8 0 1.072755 8.393461 4.466119 5 7 0 1.119179 11.165772 5.086343 6 7 0 2.148446 10.901816 5.922725 7 7 0 2.708831 12.540247 4.468177 8 7 0 -0.510879 7.358627 6.485620 9 7 0 3.788678 4.284648 11.981279 10 6 0 3.072724 11.750586 5.513229 11 6 0 1.473685 12.137783 4.227776 12 6 0 -0.104591 10.395313 5.143816 13 6 0 -0.065000 9.168748 4.191117 14 6 0 -1.365176 8.318373 4.370633 15 6 0 -1.372894 7.102961 3.432279 16 6 0 -1.498671 7.858546 5.798945 17 6 0 -2.209193 7.235730 8.039359 18 6 0 -0.890645 7.007934 7.764734 19 6 0 2.997618 4.747028 11.270321 20 6 0 0.110068 6.430794 8.681407 21 6 0 -0.108175 6.400977 10.064124 22 6 0 0.832882 5.846603 10.916743 23 6 0 2.017668 5.318850 10.390780 24 6 0 2.251569 5.351268 9.011811 25 6 0 1.301138 5.904471 8.167978 26 6 0 0.059934 9.653268 2.749246 27 6 0 1.185174 9.328010 1.993961 28 6 0 1.309186 9.803480 0.698674 29 6 0 0.347631 10.603964 0.104642 30 6 0 -0.780619 10.934741 0.846824 31 6 0 -0.902914 10.458457 2.140808 32 1 0 4.041521 11.806377 5.989047 33 1 0 0.809643 12.516370 3.464116 34 1 0 0.910116 7.951454 5.318603 35 1 0 -2.220330 8.955426 4.134498 36 1 0 -2.757580 7.021860 8.944570 37 1 0 -1.011379 6.828661 10.485216 38 1 0 0.658440 5.828943 11.986347 39 1 0 3.170626 4.942876 8.607379 40 1 0 1.476227 5.926130 7.098868 41 1 0 1.959590 8.708932 2.426338 42 1 0 0.479464 10.958574 -0.910302 43 1 0 -1.564841 11.557819 0.433866 44 1 0 -0.944457 11.045873 4.897948 45 1 0 -0.212193 10.060062 6.175751 46 1 0 -0.492616 6.482592 3.613100 47 1 0 -2.268568 6.500227 3.599048 48 1 0 -1.364783 7.425281 2.388669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901539 0.000000 3 F 8.727738 5.419669 0.000000 4 O 4.650622 4.243985 4.788951 0.000000 5 N 5.470520 3.870958 5.516489 2.841222 0.000000 6 N 5.987669 5.180026 6.101791 3.093647 1.352256 7 N 7.659464 5.284469 5.430455 4.457868 2.190503 8 N 2.553270 5.243042 7.423702 2.767158 4.371432 9 N 9.349203 12.643714 13.133950 8.985333 10.100309 10 C 7.263995 5.821433 6.005354 4.045566 2.083405 11 C 6.608723 3.979468 5.086451 3.773261 1.344476 12 C 4.096654 3.021759 5.801549 2.419262 1.447247 13 C 4.035705 2.884475 4.879120 1.403988 2.488336 14 C 2.848607 2.997797 5.891250 2.440955 3.846029 15 C 3.717532 3.809962 5.632393 2.952188 5.045076 16 C 1.733625 4.214195 7.179437 2.945300 4.277697 17 C 1.718205 6.316413 9.540609 4.987942 5.936632 18 C 2.539776 6.325430 8.793056 4.081113 5.338613 19 C 8.192112 11.532303 12.240000 7.956051 9.108809 20 C 3.986298 7.606152 9.485958 4.748419 6.030159 21 C 4.704632 8.678338 10.823472 6.058238 6.999141 22 C 6.078913 9.900989 11.615106 6.939350 7.897411 23 C 6.761018 10.171887 11.201835 6.741491 7.945492 24 C 6.292574 9.280001 9.915542 5.595342 7.106340 25 C 4.975559 7.967078 8.986456 4.466653 6.100072 26 C 5.264531 2.374247 3.622493 2.358086 2.978538 27 C 6.429267 3.622795 2.346781 2.645295 3.597854 28 C 7.599406 4.075303 1.344374 4.029602 4.598215 29 C 7.842269 3.614900 2.351123 4.943138 5.072304 30 C 6.922020 2.342380 3.607852 4.795038 4.651465 31 C 5.598223 1.354930 4.065025 3.684365 3.642160 32 H 8.062713 6.896308 6.635264 4.772932 3.124953 33 H 6.770331 3.354855 4.881764 4.251073 2.133436 34 H 4.132199 4.782601 5.735370 0.973936 3.229473 35 H 2.847992 2.274717 6.229903 3.357109 4.116304 36 H 2.454293 7.227012 10.619424 6.050560 6.862010 37 H 4.432557 8.681423 11.345357 6.559096 7.245525 38 H 6.777907 10.755148 12.654054 7.956270 8.735221 39 H 7.115130 9.725888 9.761279 5.784258 7.438452 40 H 4.914745 7.361760 7.994659 3.630686 5.624197 41 H 6.572155 4.511423 2.587411 2.246487 3.717254 42 H 8.876471 4.501160 2.595715 5.986460 6.034229 43 H 7.360753 2.554953 4.506249 5.764472 5.385462 44 H 4.133420 2.332802 6.142634 3.360194 2.075683 45 H 3.540311 3.866657 6.737592 2.711363 2.044983 46 H 4.208773 4.652761 5.517905 2.613322 5.167254 47 H 3.467348 4.385873 6.610137 3.937078 5.954510 48 H 4.612737 3.476312 4.914649 3.345857 5.238205 6 7 8 9 10 6 N 0.000000 7 N 2.261459 0.000000 8 N 4.465764 6.425403 0.000000 9 N 9.120491 11.214619 7.624814 0.000000 10 C 1.319995 1.359454 5.751266 9.903964 0.000000 11 C 2.203581 1.321119 5.645944 11.275980 2.087878 12 C 2.437093 3.601746 3.344693 9.962363 3.473984 13 C 3.301716 4.374689 2.956365 9.969548 4.273076 14 C 4.629114 5.867816 2.474694 10.037683 5.725431 15 C 5.747474 6.877329 3.182975 10.376422 6.759755 16 C 4.751660 6.433689 1.302757 8.885384 6.010596 17 C 6.075306 8.067106 2.305098 7.760288 7.393504 18 C 5.271754 7.377669 1.379616 6.862331 6.578018 19 C 8.197518 10.348277 6.482543 1.159755 9.066399 20 C 5.635189 7.863225 2.463317 5.387695 6.864028 21 C 6.519285 8.771590 3.726252 4.831127 7.710193 22 C 7.226763 9.481986 4.871012 3.508513 8.310949 23 C 7.151932 9.365016 5.079814 2.595330 8.140693 24 C 6.353083 8.516755 4.247617 3.509718 7.339322 25 C 5.543695 7.726814 2.868501 4.832488 6.660576 26 C 3.998965 4.278555 4.421730 11.311765 4.595133 27 C 4.340500 4.331484 5.189419 11.487395 4.670864 28 C 5.403832 4.863955 6.540542 12.802443 5.484636 29 C 6.097683 5.325871 7.210141 13.886291 6.163902 30 C 5.860483 5.279025 6.682617 13.750574 6.106487 31 C 4.879575 4.774432 5.351639 12.528441 5.371081 32 H 2.099134 2.151203 6.383840 9.620145 1.080779 33 H 3.231708 2.148400 6.121731 12.213843 3.147510 34 H 3.256234 5.001562 1.931993 8.131595 4.375861 35 H 5.106113 6.104008 3.316589 10.931436 6.142494 36 H 6.946560 8.965062 3.347762 7.717993 8.253932 37 H 6.884142 9.092136 4.065480 5.634780 8.100981 38 H 8.044978 10.284386 5.827970 3.490452 9.099224 39 H 6.615224 8.664081 4.887862 3.492629 7.478521 40 H 5.156806 7.224015 2.525214 5.646223 6.243985 41 H 4.131479 4.405615 4.940072 10.687223 4.474329 42 H 7.034129 6.033225 8.284930 14.889092 6.972376 43 H 6.659310 5.958616 7.440953 14.659533 6.880704 44 H 3.261436 3.970437 4.037880 10.876134 4.124673 45 H 2.518965 4.195177 2.735504 9.114084 3.753330 46 H 5.642616 6.904753 3.003189 9.653334 6.638818 47 H 6.654582 7.874753 3.486921 10.576427 7.730444 48 H 6.076069 6.861601 4.185523 11.333132 6.939928 11 12 13 14 15 11 C 0.000000 12 C 2.523150 0.000000 13 C 3.344258 1.553597 0.000000 14 C 4.761033 2.549620 1.563912 0.000000 15 C 5.838259 3.921420 2.560059 1.535511 0.000000 16 C 5.441998 2.967801 2.521340 1.506432 2.487536 17 C 7.219548 4.774566 4.810727 3.917146 4.684252 18 C 6.664494 4.354473 4.256941 3.669108 4.360248 19 C 10.321971 8.891620 8.890803 8.910341 9.278292 20 C 7.366411 5.317711 5.262105 4.931742 5.495848 21 C 8.335237 6.337521 6.492660 6.137777 6.787759 22 C 9.204991 7.409205 7.554925 7.334349 7.903233 23 C 9.207410 7.602967 7.589140 7.528808 7.943533 24 C 8.339597 6.779032 6.571053 6.589772 6.880142 25 C 7.376256 5.593683 5.323275 5.230295 5.568992 26 C 3.218317 2.512302 1.526224 2.538065 3.003930 27 C 3.601111 3.567102 2.532942 3.629355 3.682840 28 C 4.234454 4.701948 3.806367 4.779229 4.686038 29 C 4.541017 5.063725 4.350792 5.133840 5.127416 30 C 4.237928 4.383164 3.849043 4.427676 4.660247 31 C 3.581033 3.107951 2.563048 3.125022 3.626035 32 H 3.131404 4.460467 5.201265 6.634592 7.614137 33 H 1.080489 2.855889 3.535549 4.814020 5.836907 34 H 4.362667 2.651910 1.924547 2.492033 3.080632 35 H 4.876663 2.751062 2.166601 1.092193 2.154736 36 H 8.143980 5.732736 5.869790 4.953851 5.684126 37 H 8.574256 6.486434 6.781395 6.303375 7.067522 38 H 10.033021 8.261609 8.511361 8.263860 8.883779 39 H 8.592277 7.242403 6.915970 7.065232 7.217424 40 H 6.843085 5.127847 4.620061 4.608651 4.790230 41 H 3.903627 3.806496 2.724856 3.871290 3.833603 42 H 5.364593 6.108250 5.433635 6.185598 6.095489 43 H 4.895177 5.066298 4.698310 5.102157 5.373367 44 H 2.736569 1.090437 2.190126 2.809683 4.228274 45 H 3.309640 1.090350 2.180569 2.760671 4.197418 46 H 6.018751 4.219365 2.780718 2.169172 1.091991 47 H 6.795719 4.716015 3.511020 2.171892 1.092397 48 H 5.800595 4.242642 2.824524 2.173889 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226559 1.365972 0.000000 19 C 7.735252 6.613897 5.702580 0.000000 20 C 3.596541 2.537542 1.474723 4.227941 0.000000 21 C 4.716963 3.034924 2.503568 3.719732 1.400152 22 C 5.972932 4.411716 3.775500 2.453602 2.420840 23 C 6.316617 5.202880 4.267014 1.435575 2.792366 24 C 5.538344 4.939156 3.764738 2.454091 2.420861 25 C 4.155677 3.756489 2.486794 3.720518 1.399740 26 C 3.866644 6.243294 5.749479 10.262061 6.751103 27 C 4.882648 7.241975 6.556950 10.503390 7.366930 28 C 6.138371 8.535689 7.910976 11.839689 8.748539 29 C 6.585684 8.991223 8.552296 12.884042 9.541106 30 C 5.873847 8.213164 7.955463 12.696935 9.080725 31 C 4.527298 6.847280 6.598091 11.453497 7.747751 32 H 6.805530 8.010370 7.106644 8.877838 7.183455 33 H 5.698690 7.611267 7.192299 11.228836 8.046352 34 H 2.457969 4.200578 3.180648 7.074529 3.776365 35 H 2.119981 4.266780 4.328903 9.790687 5.699027 36 H 3.489964 1.079757 2.208541 6.611073 2.939731 37 H 4.822785 2.753667 2.729054 4.584936 2.160941 38 H 6.859764 5.077507 4.648838 2.674880 3.403757 39 H 6.179868 5.875567 4.633405 2.675734 3.403880 40 H 3.778101 4.022672 2.686216 4.594120 2.150699 41 H 4.904814 7.145284 6.286152 9.746293 6.909163 42 H 7.650960 10.059069 9.630213 13.902949 10.613112 43 H 6.517137 8.771497 8.654341 13.587923 9.854626 44 H 3.358274 5.097569 4.952404 9.788899 6.060160 45 H 2.577534 3.929109 3.507228 8.030309 4.421963 46 H 2.771879 4.806831 4.203627 8.592262 5.104278 47 H 2.697650 4.501206 4.416942 9.468624 5.611872 48 H 3.440294 5.716577 5.413045 10.251211 6.539323 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407677 1.399599 0.000000 24 C 2.788843 2.426272 1.399041 0.000000 25 C 2.414135 2.788964 2.407741 1.386148 0.000000 26 C 8.007065 9.044122 9.000719 7.907603 6.704977 27 C 8.681463 9.584380 9.342001 8.136455 7.060634 28 C 10.064671 10.967802 10.702839 9.477263 8.425725 29 C 10.819619 11.822415 11.684438 10.514440 9.381461 30 C 10.293970 11.397184 11.421722 10.345837 9.123411 31 C 8.937209 10.064752 10.149256 9.123860 7.869143 32 H 7.940062 8.372363 8.096867 7.349113 6.862211 33 H 9.044365 10.001399 10.061924 9.175770 8.129274 34 H 5.095180 5.981265 5.821018 4.711714 3.530152 35 H 6.793149 8.061373 8.386082 7.534986 6.162631 36 H 2.942490 4.261704 5.272074 5.280812 4.280752 37 H 1.084440 2.133531 3.385790 3.873040 3.401683 38 H 2.147059 1.083879 2.157204 3.407946 3.872816 39 H 3.872816 3.408069 2.156662 1.083982 2.147726 40 H 3.395372 3.872517 3.390963 2.142656 1.083569 41 H 8.242456 9.030469 8.656117 7.397811 6.423783 42 H 11.897691 12.889381 12.723483 11.533888 10.422777 43 H 11.020742 12.176115 12.284105 11.254661 9.999533 44 H 6.997414 8.149677 8.470194 7.717964 6.493828 45 H 5.340334 6.428252 6.724421 6.023794 4.850575 46 H 6.462985 7.450144 7.320709 6.160887 4.929371 47 H 6.817210 7.974640 8.117579 7.144910 5.828623 48 H 7.844799 8.947067 8.939340 7.825953 6.543730 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405835 1.385359 0.000000 29 C 2.824983 2.428799 1.385005 0.000000 30 C 2.442931 2.786010 2.380963 1.390394 0.000000 31 C 1.394849 2.378989 2.720687 2.393953 1.384267 32 H 5.566438 5.501067 6.282142 7.051018 7.103185 33 H 3.044743 3.531009 3.906019 3.893176 3.446839 34 H 3.196963 3.608852 4.993296 5.876869 5.635192 35 H 2.757809 4.039576 4.998157 5.054883 4.098690 36 H 7.296898 8.317127 9.605769 10.030859 9.208284 37 H 8.304899 9.119923 10.488612 11.129067 10.479110 38 H 10.015373 10.600410 11.984656 12.809073 12.338113 39 H 8.135227 8.179775 9.467737 10.597819 10.570761 40 H 5.900564 6.141464 7.484933 8.489703 8.322715 41 H 2.145864 1.081632 2.146132 3.402915 3.867536 42 H 3.907957 3.404631 2.147437 1.083162 2.162376 43 H 3.410014 3.868918 3.377552 2.162354 1.083404 44 H 2.750467 3.989928 4.925074 4.984031 4.055958 45 H 3.461282 4.469441 5.690238 6.121079 5.430068 46 H 3.332377 3.678722 4.771652 5.477317 5.249463 47 H 4.010705 4.743521 5.667802 5.991330 5.427121 48 H 2.669037 3.206003 3.957528 4.272373 3.877479 31 32 33 34 35 31 C 0.000000 32 H 6.408843 0.000000 33 H 2.986470 4.162259 0.000000 34 H 4.435147 5.011550 4.928253 0.000000 35 H 2.823028 7.125872 4.723396 3.494246 0.000000 36 H 7.844817 8.823519 8.541083 5.240588 5.211919 37 H 9.100348 8.397916 9.217484 5.625539 6.805608 38 H 10.991127 9.118254 10.833881 7.001942 8.928255 39 H 9.425068 7.397417 9.454376 4.997749 8.072771 40 H 7.126336 6.510741 7.555596 2.755315 5.623936 41 H 3.366942 5.159603 4.110468 3.168654 4.522201 42 H 3.386792 7.810765 4.655242 6.930187 6.062302 43 H 2.135508 7.896399 3.967293 6.556823 4.571301 44 H 2.819327 5.160314 2.700945 3.632054 2.565283 45 H 4.112977 4.602017 3.798759 2.537815 3.069128 46 H 4.259518 7.385541 6.174509 2.652161 3.061333 47 H 4.433854 8.583971 6.759258 3.894478 2.513372 48 H 3.078136 7.834849 5.639496 3.746536 2.474111 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727013 2.457870 0.000000 39 H 6.291225 4.956978 4.302746 0.000000 40 H 4.746826 4.297685 4.956376 2.472526 0.000000 41 H 8.221025 8.792473 10.068818 7.338600 5.459868 42 H 11.094804 12.212151 13.880515 11.576581 9.511353 43 H 9.717491 11.122090 13.085213 11.532061 9.240469 44 H 5.987925 7.000494 8.946007 8.242594 6.075815 45 H 4.834875 5.445378 7.240400 6.598627 4.559857 46 H 5.817684 6.900352 8.477232 6.382233 4.041853 47 H 5.393129 7.007689 8.908691 7.556027 5.157694 48 H 6.714348 8.126187 9.937663 8.087312 5.701295 41 42 43 44 45 41 H 0.000000 42 H 4.287754 0.000000 43 H 4.950526 2.518941 0.000000 44 H 4.472542 5.980881 4.535967 0.000000 45 H 4.538754 7.176201 6.086229 1.772234 0.000000 46 H 3.518282 6.437431 6.084005 4.762198 4.409548 47 H 4.912326 6.911062 6.007732 4.909512 4.851856 48 H 3.563795 5.173840 4.575931 4.425138 4.755263 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774420 1.771319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320386 0.0729872 0.0655348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5164083336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4739545535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.001202 -0.000249 0.000165 Rot= 1.000000 0.000006 0.000014 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1619 1401. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006700 0.000002027 0.000002938 2 9 -0.000003479 0.000004408 0.000004863 3 9 -0.000005904 0.000001828 0.000001385 4 8 -0.000005411 -0.000001337 -0.000002049 5 7 -0.000023753 -0.000014773 0.000001234 6 7 0.000005764 -0.000001337 0.000009409 7 7 -0.000000363 -0.000005508 -0.000005693 8 7 -0.000009369 -0.000008064 -0.000005485 9 7 0.000014292 -0.000010687 0.000005578 10 6 -0.000005642 0.000003296 -0.000006110 11 6 0.000020156 0.000008215 0.000006063 12 6 0.000016132 -0.000004162 -0.000009656 13 6 0.000003490 0.000003774 0.000001218 14 6 0.000002163 -0.000000927 -0.000000931 15 6 -0.000003301 0.000001388 -0.000000850 16 6 0.000007747 0.000004495 0.000003702 17 6 -0.000000570 0.000003549 0.000000759 18 6 0.000006293 0.000002804 0.000004731 19 6 -0.000016784 0.000003618 -0.000004572 20 6 -0.000000450 0.000000307 -0.000000757 21 6 0.000003778 -0.000002021 -0.000007786 22 6 0.000004407 -0.000003950 -0.000003867 23 6 0.000003354 -0.000000923 -0.000004864 24 6 -0.000006734 0.000002198 0.000002986 25 6 -0.000004168 -0.000000598 0.000001723 26 6 0.000000495 0.000000919 -0.000001443 27 6 -0.000001909 0.000000927 -0.000000065 28 6 0.000001579 -0.000000549 -0.000003969 29 6 0.000000212 -0.000000503 0.000001845 30 6 0.000001284 0.000000958 0.000000140 31 6 0.000005832 0.000002555 -0.000000432 32 1 -0.000000553 -0.000002565 -0.000002455 33 1 0.000000442 0.000002175 -0.000001414 34 1 0.000004525 -0.000000712 0.000003856 35 1 -0.000000642 -0.000000336 0.000001072 36 1 0.000000037 -0.000000801 0.000000328 37 1 -0.000000375 0.000000402 0.000002093 38 1 0.000002376 -0.000001706 -0.000000352 39 1 -0.000000448 -0.000002574 0.000000269 40 1 -0.000001118 0.000000107 -0.000001497 41 1 -0.000000997 -0.000000092 0.000001045 42 1 0.000000716 0.000000150 0.000000143 43 1 -0.000001652 0.000002242 0.000002781 44 1 -0.000003813 0.000003996 0.000000003 45 1 0.000002800 0.000000864 0.000003277 46 1 -0.000002000 0.000003651 -0.000000083 47 1 -0.000001421 0.000002089 0.000001228 48 1 -0.000000319 0.000001188 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023753 RMS 0.000005061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017481 RMS 0.000002895 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 9.30D-09 DEPred=-3.26D-09 R=-2.85D+00 Trust test=-2.85D+00 RLast= 2.26D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00199 0.00229 0.00295 0.00436 Eigenvalues --- 0.00615 0.00808 0.00822 0.01168 0.01405 Eigenvalues --- 0.01535 0.01673 0.01796 0.01892 0.01960 Eigenvalues --- 0.02076 0.02115 0.02132 0.02151 0.02187 Eigenvalues --- 0.02203 0.02206 0.02220 0.02246 0.02263 Eigenvalues --- 0.02316 0.02361 0.02397 0.02452 0.02476 Eigenvalues --- 0.02533 0.03143 0.03411 0.04114 0.04448 Eigenvalues --- 0.04627 0.04869 0.05178 0.05253 0.05439 Eigenvalues --- 0.05607 0.05863 0.06469 0.06558 0.06864 Eigenvalues --- 0.07273 0.07769 0.08396 0.08782 0.10273 Eigenvalues --- 0.11995 0.12390 0.13855 0.14332 0.14848 Eigenvalues --- 0.15294 0.15695 0.15779 0.15829 0.15944 Eigenvalues --- 0.15968 0.16032 0.16038 0.16400 0.17867 Eigenvalues --- 0.18364 0.18804 0.19539 0.20493 0.20853 Eigenvalues --- 0.21016 0.21896 0.22036 0.22396 0.22896 Eigenvalues --- 0.23136 0.23453 0.23505 0.24248 0.24731 Eigenvalues --- 0.24964 0.25216 0.25676 0.25785 0.27076 Eigenvalues --- 0.28185 0.29255 0.29773 0.30671 0.31584 Eigenvalues --- 0.32716 0.33539 0.33776 0.34043 0.34421 Eigenvalues --- 0.34569 0.34655 0.34941 0.35166 0.35257 Eigenvalues --- 0.35347 0.35506 0.35518 0.35580 0.35612 Eigenvalues --- 0.35792 0.35934 0.36311 0.36731 0.36834 Eigenvalues --- 0.38359 0.38820 0.39604 0.40642 0.40830 Eigenvalues --- 0.42161 0.42628 0.43667 0.44457 0.44877 Eigenvalues --- 0.45589 0.45909 0.46681 0.47084 0.47249 Eigenvalues --- 0.47791 0.48543 0.49174 0.49993 0.50587 Eigenvalues --- 0.51996 0.52470 0.53221 0.54280 0.59572 Eigenvalues --- 0.62096 0.65706 1.26184 Eigenvalue 1 is 8.97D-05 Eigenvector: D65 D75 D66 D73 D67 1 -0.27935 0.27056 -0.24902 0.24138 -0.21921 D63 D68 D76 D64 D74 1 -0.19848 -0.18888 0.18244 -0.16815 0.15326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-4.30227915D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04226 -0.04591 0.08298 0.61420 0.30645 Iteration 1 RMS(Cart)= 0.00060573 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27608 0.00001 0.00002 0.00000 0.00003 3.27610 R2 3.24694 0.00000 0.00001 -0.00001 0.00000 3.24694 R3 2.56045 0.00001 0.00001 0.00000 0.00002 2.56046 R4 2.54050 -0.00001 -0.00001 -0.00001 -0.00002 2.54048 R5 2.65315 0.00000 0.00000 0.00000 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55539 0.00000 0.00003 -0.00001 0.00003 2.55542 R8 2.54069 0.00001 0.00003 0.00000 0.00002 2.54071 R9 2.73490 -0.00002 -0.00004 0.00000 -0.00004 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56900 0.00000 -0.00001 0.00001 0.00000 2.56900 R12 2.49655 -0.00001 -0.00003 0.00000 -0.00003 2.49653 R13 2.46185 -0.00001 -0.00001 0.00000 -0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19162 0.00002 0.00001 0.00000 0.00002 2.19164 R16 2.04238 0.00000 -0.00001 0.00000 -0.00001 2.04237 R17 2.04183 0.00000 0.00001 -0.00001 0.00000 2.04183 R18 2.93587 -0.00001 -0.00004 0.00000 -0.00004 2.93584 R19 2.06063 0.00001 0.00001 0.00000 0.00001 2.06064 R20 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95537 0.00000 0.00001 0.00002 0.00003 2.95539 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90170 0.00000 -0.00001 0.00000 -0.00002 2.90168 R24 2.84674 0.00000 0.00000 -0.00001 -0.00002 2.84673 R25 2.06395 0.00000 0.00000 -0.00001 -0.00001 2.06393 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00001 0.00001 0.00002 2.58133 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00001 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 0.00000 2.64590 R34 2.64512 -0.00001 0.00000 0.00001 0.00000 2.64513 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04929 0.00000 0.00000 0.00000 0.00001 2.04930 R37 2.64486 -0.00001 -0.00001 0.00000 -0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 -0.00001 -0.00001 0.00001 -0.00001 2.64380 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 -0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00001 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 -0.00001 -0.00001 1.56315 A2 1.86161 0.00001 0.00006 0.00001 0.00007 1.86168 A3 1.91282 -0.00001 -0.00002 0.00000 -0.00002 1.91280 A4 2.11196 0.00000 -0.00002 -0.00001 -0.00003 2.11193 A5 2.25648 0.00000 0.00004 0.00001 0.00005 2.25652 A6 1.78808 0.00000 -0.00001 0.00000 -0.00001 1.78807 A7 1.78563 0.00000 -0.00001 -0.00001 -0.00002 1.78561 A8 1.95792 0.00000 0.00001 -0.00001 0.00001 1.95792 A9 2.00926 0.00001 0.00002 0.00000 0.00002 2.00929 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12266 A11 2.15124 0.00000 -0.00001 -0.00001 -0.00002 2.15122 A12 1.92896 0.00001 0.00002 0.00001 0.00003 1.92899 A13 2.14433 0.00000 0.00000 -0.00001 -0.00001 2.14432 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95454 0.00000 0.00002 -0.00001 0.00001 1.95456 A16 1.90151 0.00000 0.00003 0.00000 0.00002 1.90153 A17 1.85951 0.00000 -0.00004 0.00000 -0.00003 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00004 0.00004 1.91789 A20 1.89740 0.00000 -0.00001 -0.00003 -0.00004 1.89736 A21 1.91400 0.00000 0.00000 0.00001 0.00001 1.91400 A22 1.92940 0.00000 0.00001 -0.00002 -0.00001 1.92939 A23 1.86922 0.00000 0.00001 -0.00001 0.00000 1.86922 A24 1.91528 0.00000 -0.00002 0.00004 0.00002 1.91531 A25 1.90792 -0.00001 0.00001 -0.00001 0.00000 1.90793 A26 1.92742 0.00000 -0.00001 -0.00001 -0.00002 1.92740 A27 1.94382 0.00000 -0.00001 -0.00004 -0.00005 1.94376 A28 1.92675 0.00000 -0.00002 -0.00002 -0.00004 1.92671 A29 1.88489 0.00000 0.00001 0.00001 0.00001 1.88491 A30 1.91490 0.00000 0.00002 0.00002 0.00004 1.91495 A31 1.90247 0.00000 0.00000 0.00002 0.00002 1.90249 A32 1.88983 0.00000 0.00000 0.00002 0.00002 1.88985 A33 1.92243 0.00000 -0.00002 -0.00001 -0.00003 1.92240 A34 1.92577 0.00000 0.00000 0.00001 0.00002 1.92578 A35 1.92865 0.00000 0.00001 -0.00002 -0.00001 1.92864 A36 1.89887 0.00000 0.00001 0.00002 0.00002 1.89889 A37 1.89638 0.00000 -0.00001 -0.00001 -0.00002 1.89636 A38 1.89101 0.00000 0.00002 0.00000 0.00002 1.89103 A39 1.98467 0.00000 0.00000 0.00001 0.00001 1.98468 A40 2.14562 0.00000 0.00005 -0.00001 0.00004 2.14566 A41 2.15280 0.00000 -0.00004 0.00000 -0.00004 2.15276 A42 1.92597 0.00000 0.00001 0.00001 0.00002 1.92598 A43 2.11009 0.00000 -0.00001 0.00001 0.00000 2.11009 A44 2.24691 0.00000 0.00000 -0.00002 -0.00001 2.24689 A45 1.99295 0.00000 -0.00001 0.00000 -0.00002 1.99293 A46 2.08174 0.00000 -0.00001 0.00001 0.00000 2.08174 A47 2.20845 0.00000 0.00003 -0.00001 0.00002 2.20847 A48 2.11345 0.00001 0.00003 0.00001 0.00004 2.11349 A49 2.09044 0.00000 -0.00001 -0.00001 -0.00001 2.09042 A50 2.07929 0.00000 -0.00002 0.00000 -0.00002 2.07927 A51 2.10638 0.00000 0.00001 0.00000 0.00001 2.10639 A52 2.10005 0.00000 0.00002 0.00000 0.00002 2.10007 A53 2.07661 0.00000 -0.00003 -0.00001 -0.00003 2.07658 A54 2.08812 0.00000 0.00001 0.00000 0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09548 0.00000 -0.00001 0.00000 -0.00001 2.09547 A57 2.09186 0.00000 0.00001 0.00000 0.00001 2.09187 A58 2.09323 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-1.06313 D48 -0.02988 0.00000 0.00015 -0.00008 0.00007 -0.02981 D49 -3.13902 0.00000 0.00014 -0.00001 0.00013 -3.13889 D50 2.04258 0.00000 0.00016 -0.00008 0.00008 2.04266 D51 -1.06656 0.00000 0.00015 -0.00001 0.00014 -1.06642 D52 -2.13175 0.00000 0.00014 -0.00005 0.00009 -2.13165 D53 1.04230 0.00000 0.00013 0.00002 0.00016 1.04245 D54 1.00620 0.00000 -0.00005 -0.00008 -0.00013 1.00607 D55 3.10295 0.00000 -0.00005 -0.00006 -0.00011 3.10283 D56 -1.08929 0.00000 -0.00002 -0.00005 -0.00008 -1.08937 D57 -1.13237 0.00000 -0.00003 -0.00004 -0.00007 -1.13245 D58 0.96437 0.00000 -0.00003 -0.00002 -0.00005 0.96431 D59 3.05532 0.00000 0.00000 -0.00002 -0.00002 3.05529 D60 3.08414 0.00000 -0.00005 -0.00009 -0.00013 3.08400 D61 -1.10231 0.00000 -0.00005 -0.00006 -0.00011 -1.10242 D62 0.98864 0.00000 -0.00002 -0.00006 -0.00008 0.98856 D63 2.36983 0.00000 -0.00067 -0.00009 -0.00076 2.36907 D64 -0.78702 0.00000 -0.00061 -0.00008 -0.00069 -0.78770 D65 -1.76468 0.00000 -0.00068 -0.00014 -0.00082 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0.00000 0.00001 -0.00004 -0.00003 -3.14003 D85 0.00727 0.00000 0.00000 -0.00003 -0.00002 0.00724 D86 3.13911 0.00000 0.00001 -0.00001 0.00000 3.13911 D87 -3.11570 0.00000 -0.00001 -0.00003 -0.00004 -3.11574 D88 0.01614 0.00000 -0.00001 -0.00001 -0.00002 0.01612 D89 3.13831 0.00000 0.00005 0.00006 0.00011 3.13842 D90 0.00068 0.00000 0.00001 0.00002 0.00003 0.00071 D91 0.00644 0.00000 0.00004 0.00004 0.00009 0.00653 D92 -3.13119 0.00000 0.00001 0.00000 0.00001 -3.13118 D93 3.14128 0.00000 -0.00005 -0.00004 -0.00009 3.14119 D94 0.00265 0.00000 -0.00004 -0.00003 -0.00007 0.00258 D95 -0.00427 0.00000 -0.00002 0.00000 -0.00002 -0.00429 D96 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D97 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00005 D98 -3.13538 0.00000 0.00000 0.00004 0.00004 -3.13534 D99 3.13858 0.00000 -0.00001 -0.00002 -0.00003 3.13855 D100 0.00324 0.00000 -0.00001 0.00003 0.00002 0.00326 D101 -3.10928 0.00000 -0.00003 0.00002 0.00000 -3.10928 D102 0.02671 0.00000 -0.00004 0.00002 -0.00001 0.02670 D103 0.00161 0.00000 -0.00002 -0.00004 -0.00006 0.00154 D104 3.13760 0.00000 -0.00003 -0.00004 -0.00007 3.13752 D105 -0.02270 0.00000 0.00001 -0.00003 -0.00003 -0.02272 D106 3.10817 0.00000 0.00002 -0.00001 0.00001 3.10819 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00193 0.00000 0.00001 0.00006 0.00007 -0.00186 D109 3.13943 0.00000 0.00001 -0.00001 0.00000 3.13944 D110 -0.00023 0.00000 0.00001 -0.00002 -0.00001 -0.00024 D111 0.00349 0.00000 0.00001 -0.00001 0.00001 0.00350 D112 -3.13618 0.00000 0.00002 -0.00002 0.00000 -3.13618 D113 -3.14058 0.00000 0.00001 0.00005 0.00006 -3.14052 D114 0.00030 0.00000 0.00001 -0.00001 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00007 0.00007 -0.00085 D116 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 D117 0.00063 0.00000 -0.00001 -0.00005 -0.00006 0.00057 D118 3.14119 0.00000 0.00000 -0.00005 -0.00005 3.14114 D119 -3.14024 0.00000 -0.00001 0.00001 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13187 0.00000 0.00001 0.00001 0.00003 3.13190 D122 0.00082 0.00000 0.00000 -0.00002 -0.00001 0.00080 D123 -0.00871 0.00000 0.00001 0.00001 0.00002 -0.00869 D124 -3.13976 0.00000 0.00000 -0.00002 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003410 0.000006 NO RMS Displacement 0.000606 0.000004 NO Predicted change in Energy=-1.263586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992599 7.927715 6.675721 2 9 0 -2.010770 10.811450 2.836235 3 9 0 2.407164 9.474788 -0.004177 4 8 0 1.072933 8.393865 4.466366 5 7 0 1.118790 11.166309 5.086136 6 7 0 2.148006 10.902807 5.922745 7 7 0 2.708356 12.540755 4.467616 8 7 0 -0.510827 7.358550 6.485706 9 7 0 3.788221 4.282844 11.980813 10 6 0 3.072209 11.751545 5.513023 11 6 0 1.473298 12.138048 4.227243 12 6 0 -0.104794 10.395601 5.143694 13 6 0 -0.064932 9.168920 4.191188 14 6 0 -1.364978 8.318320 4.370719 15 6 0 -1.372267 7.102739 3.432596 16 6 0 -1.498507 7.858790 5.799114 17 6 0 -2.208904 7.236794 8.039787 18 6 0 -0.890506 7.008308 7.764971 19 6 0 2.997234 4.745692 11.270065 20 6 0 0.110103 6.430837 8.681549 21 6 0 -0.108091 6.400823 10.064268 22 6 0 0.832848 5.846048 10.916761 23 6 0 2.017462 5.318052 10.390673 24 6 0 2.251322 5.350670 9.011706 25 6 0 1.301024 5.904288 8.168003 26 6 0 0.059997 9.653251 2.749248 27 6 0 1.185286 9.328009 1.994031 28 6 0 1.309270 9.803313 0.698682 29 6 0 0.347633 10.603606 0.104523 30 6 0 -0.780631 10.934430 0.846659 31 6 0 -0.902888 10.458316 2.140710 32 1 0 4.040951 11.807630 5.988911 33 1 0 0.809305 12.516262 3.463354 34 1 0 0.910332 7.951828 5.318842 35 1 0 -2.220231 8.955141 4.134344 36 1 0 -2.757235 7.023308 8.945126 37 1 0 -1.011169 6.828647 10.485495 38 1 0 0.658443 5.828237 11.986367 39 1 0 3.170253 4.942079 8.607185 40 1 0 1.476072 5.926068 7.098889 41 1 0 1.959750 8.709079 2.426534 42 1 0 0.479465 10.958070 -0.910473 43 1 0 -1.564907 11.557401 0.433641 44 1 0 -0.944820 11.045931 4.897741 45 1 0 -0.212326 10.060514 6.175695 46 1 0 -0.491797 6.482699 3.613603 47 1 0 -2.267761 6.499756 3.599402 48 1 0 -1.364147 7.424875 2.388930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901179 0.000000 3 F 8.727652 5.419663 0.000000 4 O 4.650495 4.243968 4.788979 0.000000 5 N 5.469807 3.870675 5.516560 2.841243 0.000000 6 N 5.986982 5.179798 6.102033 3.093801 1.352270 7 N 7.658769 5.284132 5.430268 4.457724 2.190523 8 N 2.553282 5.243184 7.423726 2.767293 4.371896 9 N 9.349258 12.644141 13.134062 8.985556 10.101709 10 C 7.263294 5.821139 6.005448 4.045567 2.083406 11 C 6.608039 3.979133 5.086253 3.773112 1.344488 12 C 4.095971 3.021596 5.801587 2.419248 1.447226 13 C 4.035434 2.884456 4.879129 1.403984 2.488311 14 C 2.848642 2.997896 5.891195 2.440956 3.846032 15 C 3.718053 3.810232 5.632240 2.952066 5.045013 16 C 1.733638 4.214175 7.179409 2.945307 4.277647 17 C 1.718205 6.316199 9.540548 4.987846 5.936218 18 C 2.539797 6.325450 8.793055 4.081135 5.338764 19 C 8.192153 11.532693 12.240141 7.956282 9.110096 20 C 3.986321 7.606285 9.485988 4.748504 6.030683 21 C 4.704683 8.678610 10.823555 6.058345 6.999778 22 C 6.078964 9.901327 11.615210 6.939496 7.898299 23 C 6.761060 10.172198 11.201930 6.741675 7.946561 24 C 6.292591 9.280193 9.915582 5.595512 7.107347 25 C 4.975577 7.967180 8.986464 4.466781 6.100817 26 C 5.264314 2.374251 3.622485 2.358090 2.978495 27 C 6.429134 3.622800 2.346777 2.645314 3.597900 28 C 7.599272 4.075309 1.344363 4.029621 4.598238 29 C 7.842078 3.614902 2.351109 4.943145 5.072256 30 C 6.921784 2.342387 3.607841 4.795044 4.651315 31 C 5.597959 1.354939 4.065011 3.684359 3.641973 32 H 8.062027 6.896018 6.635398 4.772951 3.124951 33 H 6.769678 3.354473 4.881341 4.250845 2.133442 34 H 4.132139 4.782636 5.735368 0.973936 3.229628 35 H 2.847938 2.274828 6.229781 3.357112 4.116337 36 H 2.454292 7.226740 10.619359 6.050447 6.861474 37 H 4.432651 8.681767 11.345496 6.559215 7.246041 38 H 6.777971 10.755558 12.654189 7.956423 8.736139 39 H 7.115148 9.726067 9.761317 5.784459 7.439579 40 H 4.914742 7.361741 7.994616 3.630802 5.624851 41 H 6.572054 4.511414 2.587439 2.246490 3.717348 42 H 8.876295 4.501176 2.595674 5.986463 6.034187 43 H 7.360467 2.554936 4.506252 5.764463 5.385248 44 H 4.132539 2.332603 6.142726 3.360188 2.075685 45 H 3.539601 3.866562 6.737628 2.711350 2.044943 46 H 4.209352 4.652920 5.517690 2.613071 5.167063 47 H 3.468169 4.386248 6.609956 3.936942 5.954479 48 H 4.613164 3.476650 4.914457 3.345750 5.238151 6 7 8 9 10 6 N 0.000000 7 N 2.261475 0.000000 8 N 4.466326 6.425813 0.000000 9 N 9.122193 11.216387 7.624827 0.000000 10 C 1.319993 1.359454 5.751754 9.905881 0.000000 11 C 2.203583 1.321106 5.646327 11.277453 2.087853 12 C 2.437065 3.601747 3.345076 9.963311 3.473952 13 C 3.301779 4.374564 2.956531 9.969894 4.273038 14 C 4.629191 5.867741 2.474652 10.037633 5.725427 15 C 5.747493 6.877120 3.182608 10.375667 6.759656 16 C 4.751671 6.433614 1.302751 8.885397 6.010561 17 C 6.074881 8.066713 2.305094 7.760349 7.393083 18 C 5.271951 7.377827 1.379618 6.862359 6.578198 19 C 8.199090 10.349868 6.482562 1.159764 9.068138 20 C 5.635828 7.863793 2.463318 5.387724 6.864661 21 C 6.519972 8.772323 3.726331 4.831173 7.710925 22 C 7.227769 9.483043 4.871075 3.508567 8.312041 23 C 7.153244 9.366289 5.079828 2.595340 8.142100 24 C 6.354414 8.517919 4.247555 3.509688 7.340697 25 C 5.544704 7.727621 2.868415 4.832469 6.661563 26 C 3.999031 4.278350 4.421833 11.312061 4.595075 27 C 4.340693 4.331294 5.189481 11.487593 4.670901 28 C 5.403999 4.863733 6.540586 12.802628 5.484655 29 C 6.097751 5.325612 7.210190 13.886538 6.163842 30 C 5.860423 5.278697 6.682706 13.750905 6.106309 31 C 4.879479 4.774110 5.351752 12.528790 5.370878 32 H 2.099125 2.151190 6.384340 9.622327 1.080775 33 H 3.231712 2.148380 6.122038 12.215164 3.147487 34 H 3.256503 5.001573 1.932160 8.131762 4.375988 35 H 5.106199 6.103988 3.316635 10.931557 6.142520 36 H 6.945983 8.964541 3.347758 7.718065 8.253362 37 H 6.884609 9.092739 4.065643 5.634824 8.101505 38 H 8.045966 10.285507 5.828064 3.490528 9.100332 39 H 6.616758 8.665406 4.887777 3.492541 7.480126 40 H 5.157784 7.224694 2.525028 5.646185 6.244902 41 H 4.131752 4.405471 4.940097 10.687335 4.474437 42 H 7.034198 6.032967 8.284967 14.889317 6.972318 43 H 6.659165 5.958248 7.441030 14.659889 6.880455 44 H 3.261394 3.970542 4.038163 10.877083 4.124680 45 H 2.518850 4.195177 2.736023 9.115111 3.753251 46 H 5.642521 6.904372 3.002740 9.652363 6.638575 47 H 6.654605 7.874592 3.486416 10.575334 7.730363 48 H 6.076107 6.861373 4.185227 11.332408 6.939833 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344125 1.553577 0.000000 14 C 4.760957 2.549637 1.563928 0.000000 15 C 5.838068 3.921388 2.560018 1.535502 0.000000 16 C 5.441916 2.967730 2.521310 1.506424 2.487560 17 C 7.219168 4.774169 4.810555 3.917139 4.684457 18 C 6.664632 4.354559 4.256964 3.669088 4.360101 19 C 10.323306 8.892495 8.891136 8.910305 9.277614 20 C 7.366912 5.318078 5.262231 4.931705 5.495487 21 C 8.335910 6.338005 6.492865 6.137839 6.787481 22 C 9.205926 7.409851 7.555184 7.334387 7.902817 23 C 9.208492 7.603700 7.589411 7.528769 7.942935 24 C 8.340557 6.779684 6.571260 6.589638 6.879434 25 C 7.376925 5.594163 5.323412 5.230152 5.568379 26 C 3.218090 2.512292 1.526229 2.538062 3.003907 27 C 3.600903 3.567133 2.532954 3.629319 3.682713 28 C 4.234222 4.701970 3.806375 4.779190 4.685940 29 C 4.540755 5.063714 4.350789 5.133808 5.127397 30 C 4.237599 4.383104 3.849042 4.427695 4.660360 31 C 3.580696 3.107861 2.563040 3.125067 3.626180 32 H 3.131372 4.460428 5.201237 6.634598 7.614045 33 H 1.080491 2.855928 3.535354 4.813889 5.836646 34 H 4.362677 2.652015 1.924592 2.492045 3.080443 35 H 4.876647 2.751142 2.166621 1.092187 2.154736 36 H 8.143488 5.732249 5.869589 4.953851 5.684402 37 H 8.574848 6.486871 6.781632 6.303554 7.067453 38 H 10.034027 8.262295 8.511654 8.263949 8.883419 39 H 8.593341 7.243108 6.916187 7.065053 7.216600 40 H 6.843613 5.128220 4.620119 4.608399 4.789498 41 H 3.903462 3.806529 2.724848 3.871222 3.833384 42 H 5.364343 6.108246 5.433633 6.185566 6.095468 43 H 4.894820 5.066193 4.698290 5.102175 5.373533 44 H 2.736710 1.090443 2.190112 2.809652 4.228253 45 H 3.309674 1.090354 2.180581 2.760758 4.197439 46 H 6.018398 4.219212 2.780576 2.169141 1.091990 47 H 6.795590 4.716023 3.510997 2.171894 1.092392 48 H 5.800387 4.242630 2.824498 2.173875 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431493 0.000000 18 C 2.226561 1.365980 0.000000 19 C 7.735268 6.613937 5.702599 0.000000 20 C 3.596541 2.537562 1.474723 4.227960 0.000000 21 C 4.717039 3.034928 2.503593 3.719738 1.400150 22 C 5.972993 4.411735 3.775524 2.453604 2.420849 23 C 6.316629 5.202923 4.267032 1.435576 2.792385 24 C 5.538287 4.939201 3.764731 2.454092 2.420864 25 C 4.155609 3.756542 2.486786 3.720519 1.399742 26 C 3.866615 6.243154 5.749492 10.262349 6.751197 27 C 4.882623 7.241883 6.556956 10.503599 7.366989 28 C 6.138338 8.535596 7.910974 11.839886 8.748587 29 C 6.585637 8.991091 8.552287 12.884287 9.541163 30 C 5.873816 8.213012 7.955472 12.697249 9.080818 31 C 4.527275 6.847115 6.598107 11.453826 7.747859 32 H 6.805510 8.009952 7.106838 8.879803 7.184133 33 H 5.698581 7.610920 7.192414 11.230028 8.046791 34 H 2.458012 4.200530 3.180691 7.074710 3.776451 35 H 2.119984 4.266770 4.328946 9.790807 5.699091 36 H 3.489959 1.079760 2.208544 6.611111 2.939749 37 H 4.822951 2.753659 2.729118 4.584926 2.160954 38 H 6.859860 5.077520 4.648871 2.674872 3.403766 39 H 6.179789 5.875627 4.633400 2.675711 3.403887 40 H 3.777955 4.022728 2.686187 4.594119 2.150692 41 H 4.904777 7.145202 6.286135 9.746428 6.909182 42 H 7.650913 10.058945 9.630200 13.903176 10.613159 43 H 6.517088 8.771308 8.654332 13.588252 9.854710 44 H 3.358112 5.097047 4.952409 9.789756 6.060459 45 H 2.577531 3.928684 3.507376 8.031265 4.422423 46 H 2.771921 4.807101 4.203461 8.591387 5.103827 47 H 2.697677 4.501523 4.416721 9.467628 5.611347 48 H 3.440304 5.716745 5.412918 10.250571 6.539005 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407677 1.399592 0.000000 24 C 2.788824 2.426253 1.399037 0.000000 25 C 2.414120 2.788952 2.407742 1.386143 0.000000 26 C 8.007250 9.044355 9.000944 7.907749 6.705056 27 C 8.681588 9.584538 9.342156 8.136549 7.060679 28 C 10.064793 10.967956 10.702981 9.477334 8.425748 29 C 10.819778 11.822617 11.684618 10.514527 9.381484 30 C 10.294183 11.397451 11.421963 10.345970 9.123469 31 C 8.937434 10.065031 10.149515 9.124016 7.869222 32 H 7.940822 8.373535 8.098434 7.350673 6.863314 33 H 9.045014 10.002279 10.062883 9.176564 8.129804 34 H 5.095279 5.981389 5.821167 4.711849 3.530266 35 H 6.793355 8.061571 8.386186 7.534962 6.162576 36 H 2.942436 4.261687 5.272119 5.280889 4.280840 37 H 1.084442 2.133516 3.385779 3.873024 3.401683 38 H 2.147067 1.083879 2.157188 3.407924 3.872803 39 H 3.872798 3.408044 2.156644 1.083982 2.147730 40 H 3.395356 3.872504 3.390964 2.142654 1.083569 41 H 8.242512 9.030549 8.656207 7.397866 6.423803 42 H 11.897842 12.889573 12.723645 11.533951 10.422782 43 H 11.020961 12.176394 12.284353 11.254790 9.999580 44 H 6.997867 8.150306 8.470892 7.718551 6.494222 45 H 5.340899 6.428983 6.725247 6.024546 4.851158 46 H 6.462585 7.449571 7.319936 6.160008 4.928622 47 H 6.816778 7.974011 8.116707 7.143917 5.827772 48 H 7.844563 8.946696 8.938785 7.825286 6.543164 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405832 1.385357 0.000000 29 C 2.824974 2.428795 1.385005 0.000000 30 C 2.442932 2.786015 2.380968 1.390392 0.000000 31 C 1.394846 2.378987 2.720684 2.393945 1.384269 32 H 5.566395 5.501128 6.282188 7.050978 7.103019 33 H 3.044378 3.530613 3.905569 3.892703 3.446329 34 H 3.196986 3.608856 4.993298 5.876876 5.635218 35 H 2.757768 4.039494 4.998054 5.054782 4.098647 36 H 7.296732 8.317021 9.605662 10.030703 9.208094 37 H 8.305136 9.120098 10.488793 11.129296 10.479396 38 H 10.015650 10.600602 11.984851 12.809331 12.338445 39 H 8.135372 8.179872 9.467803 10.597893 10.570881 40 H 5.900554 6.141444 7.484885 8.489634 8.322666 41 H 2.145850 1.081633 2.146147 3.402923 3.867542 42 H 3.907948 3.404617 2.147421 1.083162 2.162386 43 H 3.410005 3.868923 3.377568 2.162372 1.083405 44 H 2.750497 3.990005 4.925151 4.984077 4.055940 45 H 3.461295 4.469475 5.690262 6.121081 5.430039 46 H 3.332265 3.678507 4.771487 5.477240 5.249506 47 H 4.010704 4.743391 5.667699 5.991331 5.427290 48 H 2.669021 3.205849 3.957406 4.272357 3.877637 31 32 33 34 35 31 C 0.000000 32 H 6.408654 0.000000 33 H 2.985989 4.162227 0.000000 34 H 4.435174 5.011684 4.928195 0.000000 35 H 2.823031 7.125904 4.723335 3.494294 0.000000 36 H 7.844613 8.822940 8.540643 5.240528 5.211907 37 H 9.100640 8.398420 9.218110 5.625656 6.805947 38 H 10.991467 9.119429 10.834860 7.002070 8.928525 39 H 9.425214 7.399275 9.455228 4.997903 8.072688 40 H 7.126307 6.511791 7.555948 2.755418 5.623741 41 H 3.366931 5.159743 4.110129 3.168620 4.522102 42 H 3.386794 7.810725 4.654795 6.930187 6.062199 43 H 2.135496 7.896156 3.966794 6.556840 4.571259 44 H 2.819267 5.160305 2.701165 3.632133 2.565317 45 H 4.112934 4.601920 3.798845 2.537936 3.069307 46 H 4.259571 7.385308 6.174085 2.651818 3.061311 47 H 4.434056 8.583887 6.759082 3.894260 2.513431 48 H 3.078334 7.834761 5.639193 3.746373 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.336530 0.000000 38 H 4.726965 2.457853 0.000000 39 H 6.291330 4.956963 4.302713 0.000000 40 H 4.746937 4.297687 4.956363 2.472538 0.000000 41 H 8.220938 8.792567 10.068916 7.338669 5.459853 42 H 11.094656 12.212378 13.880767 11.576628 9.511264 43 H 9.717254 11.122387 13.085568 11.532175 9.240400 44 H 5.987292 7.000920 8.946698 8.243229 6.076081 45 H 4.834349 5.445868 7.241154 6.599422 4.560331 46 H 5.818041 6.900168 8.476706 6.381221 4.040985 47 H 5.393557 7.007529 8.908131 7.554883 5.156725 48 H 6.714585 8.126158 9.937350 8.086517 5.700612 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950532 2.518987 0.000000 44 H 4.472613 5.980940 4.535890 0.000000 45 H 4.538778 7.176208 6.086159 1.772219 0.000000 46 H 3.517952 6.437356 6.084104 4.762071 4.409442 47 H 4.912085 6.911062 6.007979 4.909538 4.851917 48 H 3.563549 5.173821 4.576159 4.425157 4.755300 46 47 48 46 H 0.000000 47 H 1.776103 0.000000 48 H 1.774405 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320517 0.0729792 0.0655348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5117746434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4693200657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.001262 0.000275 -0.000201 Rot= 1.000000 -0.000007 -0.000014 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3521 704. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3666 3568. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 7 cycles NFock= 7 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 0.000000755 0.000001130 0.000001161 2 9 0.000000628 0.000002415 0.000000780 3 9 0.000000587 -0.000001130 -0.000002141 4 8 0.000001208 -0.000000336 0.000002570 5 7 0.000001995 -0.000003534 0.000000667 6 7 0.000003400 0.000002015 0.000000059 7 7 0.000001774 -0.000006473 0.000003672 8 7 -0.000000991 -0.000001475 0.000000765 9 7 -0.000003047 -0.000001362 -0.000004648 10 6 0.000003634 -0.000000065 -0.000002493 11 6 -0.000000768 0.000001333 -0.000000495 12 6 -0.000001487 0.000001934 -0.000001189 13 6 -0.000001035 -0.000001762 -0.000003850 14 6 0.000007768 0.000003810 -0.000001237 15 6 0.000000302 0.000001185 -0.000000942 16 6 0.000000451 0.000000281 0.000001541 17 6 0.000002751 -0.000003418 0.000004712 18 6 -0.000002681 0.000005806 0.000001799 19 6 0.000003395 -0.000003182 0.000001663 20 6 0.000000554 -0.000005163 -0.000001280 21 6 0.000001029 0.000002813 -0.000001639 22 6 0.000000915 -0.000002174 -0.000003021 23 6 0.000000934 -0.000003403 -0.000001622 24 6 0.000000889 -0.000001357 0.000002825 25 6 -0.000006821 -0.000000665 -0.000001975 26 6 0.000002830 0.000005348 0.000003993 27 6 -0.000002150 -0.000001612 0.000003348 28 6 -0.000004892 -0.000000809 -0.000000578 29 6 0.000003929 0.000004824 0.000000419 30 6 -0.000001602 -0.000000800 0.000003895 31 6 -0.000003186 -0.000000522 -0.000001153 32 1 0.000001908 -0.000001809 0.000000513 33 1 0.000000289 0.000001494 -0.000000942 34 1 -0.000001182 0.000000844 -0.000001403 35 1 -0.000002923 0.000003326 0.000000767 36 1 0.000000289 0.000002319 -0.000000937 37 1 0.000000881 0.000000125 -0.000000499 38 1 -0.000000228 -0.000001437 -0.000000448 39 1 -0.000001312 -0.000001979 -0.000002087 40 1 0.000000174 0.000000436 -0.000001045 41 1 -0.000000379 -0.000000526 -0.000001864 42 1 -0.000001464 0.000001039 0.000000332 43 1 0.000000030 0.000001640 0.000000228 44 1 0.000000072 0.000001900 -0.000000250 45 1 0.000002642 -0.000003248 0.000000537 46 1 -0.000003968 0.000000459 0.000000111 47 1 -0.000003528 0.000000657 0.000001527 48 1 -0.000002369 0.000001111 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007768 RMS 0.000002377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005581 RMS 0.000001318 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= -9.32D-09 DEPred=-1.26D-08 R= 7.38D-01 Trust test= 7.38D-01 RLast= 2.29D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00124 0.00243 0.00284 0.00370 0.00499 Eigenvalues --- 0.00709 0.00826 0.00878 0.01354 0.01476 Eigenvalues --- 0.01633 0.01769 0.01818 0.01905 0.02074 Eigenvalues --- 0.02101 0.02121 0.02152 0.02158 0.02191 Eigenvalues --- 0.02206 0.02213 0.02239 0.02252 0.02269 Eigenvalues --- 0.02340 0.02392 0.02458 0.02481 0.02535 Eigenvalues --- 0.02572 0.03220 0.03482 0.04287 0.04641 Eigenvalues --- 0.04775 0.04985 0.05166 0.05329 0.05443 Eigenvalues --- 0.05652 0.05840 0.06397 0.06641 0.06981 Eigenvalues --- 0.07773 0.07867 0.08697 0.08899 0.10340 Eigenvalues --- 0.12126 0.13464 0.13932 0.14411 0.15155 Eigenvalues --- 0.15473 0.15712 0.15764 0.15910 0.15943 Eigenvalues --- 0.15958 0.15997 0.16054 0.16877 0.17663 Eigenvalues --- 0.18421 0.19115 0.19565 0.20170 0.21466 Eigenvalues --- 0.21594 0.21891 0.22010 0.22492 0.22912 Eigenvalues --- 0.22995 0.23536 0.23583 0.24308 0.24744 Eigenvalues --- 0.24967 0.25276 0.25778 0.25855 0.27345 Eigenvalues --- 0.28415 0.29288 0.29973 0.30051 0.32251 Eigenvalues --- 0.32598 0.33155 0.33748 0.34207 0.34465 Eigenvalues --- 0.34614 0.34755 0.34979 0.35246 0.35316 Eigenvalues --- 0.35457 0.35511 0.35540 0.35593 0.35685 Eigenvalues --- 0.35860 0.35922 0.36455 0.36697 0.37083 Eigenvalues --- 0.38003 0.38510 0.39616 0.40827 0.41280 Eigenvalues --- 0.42410 0.42735 0.43511 0.44386 0.45137 Eigenvalues --- 0.45681 0.45928 0.46688 0.46868 0.47586 Eigenvalues --- 0.47842 0.48580 0.49282 0.49720 0.50589 Eigenvalues --- 0.51898 0.52346 0.52935 0.54364 0.59518 Eigenvalues --- 0.62096 0.63890 1.27995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.17450259D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.13084 0.06697 0.07463 0.03422 0.69334 Iteration 1 RMS(Cart)= 0.00009658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00002 0.00000 -0.00002 2.95538 R22 2.88415 0.00000 -0.00002 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84673 0.00000 0.00002 0.00000 0.00001 2.84674 R25 2.06393 0.00000 0.00001 0.00000 0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 -0.00001 0.00000 -0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 0.00000 2.64590 R34 2.64513 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00001 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00001 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 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0.00005 3.13757 D105 -0.02272 0.00000 0.00002 0.00000 0.00002 -0.02270 D106 3.10819 0.00000 -0.00001 0.00001 -0.00001 3.10818 D107 -3.13277 0.00000 -0.00004 0.00000 -0.00003 -3.13280 D108 -0.00186 0.00000 -0.00007 0.00001 -0.00006 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00024 0.00000 0.00002 0.00000 0.00002 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13618 0.00000 0.00002 0.00000 0.00002 -3.13616 D113 -3.14052 0.00000 -0.00005 0.00000 -0.00005 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00085 0.00000 -0.00007 0.00000 -0.00007 -0.00092 D116 3.13997 0.00000 -0.00002 0.00000 -0.00001 3.13996 D117 0.00057 0.00000 0.00005 0.00000 0.00005 0.00063 D118 3.14114 0.00000 0.00005 0.00000 0.00005 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 D121 3.13190 0.00000 -0.00001 0.00000 -0.00002 3.13188 D122 0.00080 0.00000 0.00002 -0.00001 0.00001 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13978 0.00000 0.00002 -0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000506 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-2.241586D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992636 7.927605 6.675682 2 9 0 -2.010691 10.811526 2.836263 3 9 0 2.407143 9.474628 -0.004202 4 8 0 1.072928 8.393802 4.466369 5 7 0 1.118810 11.166263 5.086169 6 7 0 2.148022 10.902802 5.922798 7 7 0 2.708335 12.540766 4.467685 8 7 0 -0.510846 7.358531 6.485690 9 7 0 3.788352 4.283112 11.980816 10 6 0 3.072203 11.751572 5.513092 11 6 0 1.473291 12.138026 4.227290 12 6 0 -0.104766 10.395541 5.143722 13 6 0 -0.064918 9.168885 4.191184 14 6 0 -1.364992 8.318342 4.370708 15 6 0 -1.372422 7.102786 3.432550 16 6 0 -1.498527 7.858762 5.799096 17 6 0 -2.208941 7.236670 8.039746 18 6 0 -0.890532 7.008255 7.764943 19 6 0 2.997324 4.745874 11.270060 20 6 0 0.110089 6.430797 8.681514 21 6 0 -0.108084 6.400834 10.064234 22 6 0 0.832875 5.846103 10.916732 23 6 0 2.017506 5.318133 10.390654 24 6 0 2.251347 5.350719 9.011685 25 6 0 1.301014 5.904268 8.167970 26 6 0 0.060030 9.653240 2.749262 27 6 0 1.185280 9.327918 1.994024 28 6 0 1.309284 9.803235 0.698679 29 6 0 0.347717 10.603634 0.104555 30 6 0 -0.780539 10.934485 0.846697 31 6 0 -0.902828 10.458347 2.140733 32 1 0 4.040928 11.807700 5.989011 33 1 0 0.809296 12.516234 3.463395 34 1 0 0.910293 7.951762 5.318836 35 1 0 -2.220220 8.955225 4.134386 36 1 0 -2.757283 7.023155 8.945068 37 1 0 -1.011164 6.828661 10.485452 38 1 0 0.658473 5.828321 11.986340 39 1 0 3.170291 4.942161 8.607162 40 1 0 1.476069 5.926048 7.098857 41 1 0 1.959709 8.708919 2.426493 42 1 0 0.479561 10.958118 -0.910432 43 1 0 -1.564781 11.557503 0.433683 44 1 0 -0.944806 11.045876 4.897816 45 1 0 -0.212253 10.060388 6.175706 46 1 0 -0.492024 6.482637 3.613525 47 1 0 -2.267980 6.499897 3.599372 48 1 0 -1.364301 7.424940 2.388889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901261 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650507 4.243977 4.788979 0.000000 5 N 5.469867 3.870619 5.516639 2.841266 0.000000 6 N 5.987069 5.179761 6.102143 3.093879 1.352271 7 N 7.658823 5.284034 5.430442 4.457787 2.190518 8 N 2.553277 5.243190 7.423694 2.767270 4.371872 9 N 9.349256 12.644049 13.133935 8.985445 10.101504 10 C 7.263375 5.821075 6.005607 4.045658 2.083410 11 C 6.608084 3.979031 5.086383 3.773150 1.344490 12 C 4.096023 3.021582 5.801628 2.419241 1.447226 13 C 4.035472 2.884461 4.879122 1.403985 2.488319 14 C 2.848649 2.997902 5.891166 2.440963 3.846012 15 C 3.717973 3.810210 5.632230 2.952159 5.045051 16 C 1.733639 4.214203 7.179383 2.945302 4.277649 17 C 1.718208 6.316260 9.540534 4.987849 5.936265 18 C 2.539791 6.325466 8.793024 4.081116 5.338756 19 C 8.192152 11.532619 12.240033 7.956186 9.109925 20 C 3.986314 7.606278 9.485938 4.748462 6.030644 21 C 4.704674 8.678577 10.823492 6.058284 6.999694 22 C 6.078955 9.901277 11.615133 6.939422 7.898186 23 C 6.761057 10.172147 11.201844 6.741597 7.946436 24 C 6.292584 9.280153 9.915499 5.595438 7.107241 25 C 4.975565 7.967163 8.986400 4.466727 6.100761 26 C 5.264348 2.374254 3.622486 2.358093 2.978487 27 C 6.429135 3.622802 2.346781 2.645314 3.597956 28 C 7.599281 4.075309 1.344366 4.029622 4.598281 29 C 7.842117 3.614904 2.351111 4.943148 5.072239 30 C 6.921833 2.342384 3.607843 4.795043 4.651276 31 C 5.598010 1.354939 4.065016 3.684364 3.641944 32 H 8.062114 6.895961 6.635592 4.773066 3.124954 33 H 6.769711 3.354348 4.881467 4.250871 2.133452 34 H 4.132127 4.782633 5.735366 0.973935 3.229649 35 H 2.847949 2.274837 6.229782 3.357117 4.116273 36 H 2.454289 7.226802 10.619344 6.050449 6.861527 37 H 4.432636 8.681727 11.345432 6.559151 7.245954 38 H 6.777956 10.755496 12.654110 7.956345 8.736012 39 H 7.115136 9.726012 9.761211 5.784369 7.439450 40 H 4.914736 7.361732 7.994546 3.630747 5.624803 41 H 6.572045 4.511423 2.587428 2.246503 3.717462 42 H 8.876333 4.501173 2.595683 5.986467 6.034168 43 H 7.360535 2.554938 4.506250 5.764466 5.385198 44 H 4.132557 2.332602 6.142814 3.360191 2.075688 45 H 3.539670 3.866584 6.737627 2.711278 2.044941 46 H 4.209252 4.652931 5.517710 2.613230 5.167187 47 H 3.468019 4.386192 6.609959 3.937033 5.954484 48 H 4.613105 3.476627 4.914458 3.345849 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466350 6.425810 0.000000 9 N 9.121983 11.216168 7.624809 0.000000 10 C 1.319993 1.359449 5.751783 9.905667 0.000000 11 C 2.203585 1.321106 5.646304 11.277249 2.087858 12 C 2.437074 3.601743 3.345028 9.963134 3.473959 13 C 3.301826 4.374582 2.956517 9.969796 4.273084 14 C 4.629220 5.867730 2.474662 10.037618 5.725453 15 C 5.747606 6.877188 3.182669 10.375790 6.759776 16 C 4.751715 6.433622 1.302750 8.885383 6.010603 17 C 6.074958 8.066762 2.305095 7.760352 7.393159 18 C 5.271982 7.377833 1.379617 6.862357 6.578234 19 C 8.198920 10.349694 6.482548 1.159762 9.067971 20 C 5.635824 7.863775 2.463309 5.387724 6.864668 21 C 6.519910 8.772248 3.726309 4.831175 7.710871 22 C 7.227669 9.482936 4.871053 3.508570 8.311949 23 C 7.153133 9.366175 5.079816 2.595338 8.141999 24 C 6.354331 8.517837 4.247549 3.509688 7.340632 25 C 5.544687 7.727598 2.868411 4.832473 6.661565 26 C 3.999055 4.278353 4.421819 11.311952 4.595100 27 C 4.340783 4.331407 5.189451 11.487475 4.671019 28 C 5.404067 4.863828 6.540562 12.802506 5.484749 29 C 6.097749 5.325589 7.210181 13.886416 6.163835 30 C 5.860399 5.278630 6.682697 13.750787 6.106267 31 C 4.879471 4.774062 5.351744 12.528685 5.370857 32 H 2.099123 2.151191 6.384391 9.622108 1.080776 33 H 3.231720 2.148382 6.122006 12.214972 3.147493 34 H 3.256590 5.001637 1.932125 8.131678 4.376089 35 H 5.106174 6.103921 3.316629 10.931517 6.142487 36 H 6.946063 8.964595 3.347760 7.718093 8.253442 37 H 6.884540 9.092653 4.065609 5.634829 8.101439 38 H 8.045847 10.285379 5.828036 3.490537 9.100217 39 H 6.616652 8.665303 4.887766 3.492548 7.480039 40 H 5.157782 7.224683 2.525037 5.646187 6.244921 41 H 4.131916 4.405673 4.940068 10.687226 4.474648 42 H 7.034191 6.032938 8.284960 14.889194 6.972304 43 H 6.659123 5.958145 7.441031 14.659778 6.880384 44 H 3.261386 3.970535 4.038091 10.876886 4.124674 45 H 2.518833 4.195169 2.735924 9.114881 3.753241 46 H 5.642733 6.904550 3.002812 9.652518 6.638807 47 H 6.654694 7.874629 3.486489 10.575533 7.730458 48 H 6.076220 6.861446 4.185281 11.332519 6.939954 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344128 1.553577 0.000000 14 C 4.760925 2.549603 1.563919 0.000000 15 C 5.838094 3.921390 2.560050 1.535504 0.000000 16 C 5.441909 2.967715 2.521316 1.506432 2.487557 17 C 7.219206 4.774199 4.810583 3.917155 4.684436 18 C 6.664623 4.354531 4.256960 3.669097 4.360136 19 C 10.323139 8.892341 8.891054 8.910297 9.277730 20 C 7.366878 5.318020 5.262206 4.931707 5.495546 21 C 8.335828 6.337913 6.492818 6.137825 6.787527 22 C 9.205817 7.409738 7.555125 7.334372 7.902884 23 C 9.208375 7.603579 7.589349 7.528765 7.943036 24 C 8.340464 6.779576 6.571203 6.589641 6.879549 25 C 7.376881 5.594089 5.323375 5.230157 5.568475 26 C 3.218079 2.512291 1.526221 2.538056 3.003934 27 C 3.600991 3.567161 2.532943 3.629292 3.682718 28 C 4.234293 4.701996 3.806366 4.779169 4.685939 29 C 4.540729 5.063718 4.350783 5.133809 5.127413 30 C 4.237531 4.383098 3.849033 4.427691 4.660352 31 C 3.580640 3.107859 2.563036 3.125061 3.626169 32 H 3.131379 4.460436 5.201298 6.634643 7.614202 33 H 1.080494 2.855932 3.535347 4.813839 5.836632 34 H 4.362711 2.651994 1.924585 2.492037 3.080524 35 H 4.876565 2.751076 2.166611 1.092192 2.154731 36 H 8.143531 5.732283 5.869616 4.953862 5.684368 37 H 8.574758 6.486777 6.781581 6.303526 7.067467 38 H 10.033901 8.262171 8.511587 8.263926 8.883475 39 H 8.593228 7.242982 6.916114 7.065050 7.216728 40 H 6.843579 5.128154 4.620086 4.608415 4.789616 41 H 3.903619 3.806584 2.724852 3.871196 3.833394 42 H 5.364314 6.108249 5.433627 6.185566 6.095484 43 H 4.894726 5.066188 4.698287 5.102181 5.373519 44 H 2.736712 1.090445 2.190119 2.809597 4.228216 45 H 3.309678 1.090355 2.180553 2.760715 4.197417 46 H 6.018521 4.219276 2.780654 2.169150 1.091988 47 H 6.795579 4.715989 3.511014 2.171886 1.092396 48 H 5.800416 4.242641 2.824537 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735257 6.613939 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227963 0.000000 21 C 4.717021 3.034926 2.503582 3.719741 1.400148 22 C 5.972975 4.411731 3.775514 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538282 4.939195 3.764731 2.454094 2.420861 25 C 4.155604 3.756530 2.486784 3.720525 1.399737 26 C 3.866618 6.243177 5.749484 10.262258 6.751167 27 C 4.882603 7.241879 6.556931 10.503498 7.366944 28 C 6.138324 8.535597 7.910954 11.839784 8.748546 29 C 6.585646 8.991118 8.552284 12.884187 9.541135 30 C 5.873826 8.213046 7.955471 12.697152 9.080792 31 C 4.527286 6.847152 6.598108 11.453739 7.747836 32 H 6.805567 8.010037 7.106891 8.879639 7.184160 33 H 5.698560 7.610948 7.192396 11.229870 8.046751 34 H 2.457989 4.200515 3.180663 7.074636 3.776408 35 H 2.119984 4.266778 4.328939 9.790774 5.699074 36 H 3.489964 1.079758 2.208547 6.611135 2.939757 37 H 4.822921 2.753656 2.729098 4.584931 2.160949 38 H 6.859835 5.077511 4.648855 2.674878 3.403760 39 H 6.179778 5.875617 4.633397 2.675719 3.403881 40 H 3.777960 4.022723 2.686195 4.594123 2.150692 41 H 4.904754 7.145192 6.286110 9.746335 6.909140 42 H 7.650921 10.058971 9.630197 13.903075 10.613132 43 H 6.517110 8.771359 8.654343 13.588163 9.854695 44 H 3.358066 5.097039 4.952347 9.789582 6.060373 45 H 2.577497 3.928713 3.507313 8.031057 4.422319 46 H 2.771911 4.807058 4.203494 8.591532 5.103894 47 H 2.697658 4.501471 4.416761 9.467813 5.611430 48 H 3.440309 5.716734 5.412952 10.250676 6.539057 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007198 9.044288 9.000874 7.907686 6.705015 27 C 8.681527 9.584464 9.342076 8.136472 7.060622 28 C 10.064735 10.967884 10.702902 9.477260 8.425694 29 C 10.819727 11.822549 11.684544 10.514461 9.381443 30 C 10.294134 11.397384 11.421891 10.345908 9.123431 31 C 8.937388 10.064970 10.149451 9.123961 7.869189 32 H 7.940777 8.373451 8.098345 7.350630 6.863344 33 H 9.044931 10.002172 10.062771 9.176472 8.129755 34 H 5.095220 5.981324 5.821105 4.711792 3.530220 35 H 6.793316 8.061529 8.386159 7.534947 6.162567 36 H 2.942461 4.261708 5.272137 5.280896 4.280838 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156644 1.083982 2.147728 40 H 3.395354 3.872501 3.390966 2.142656 1.083569 41 H 8.242458 9.030484 8.656133 7.397792 6.423746 42 H 11.897792 12.889505 12.723571 11.533887 10.422743 43 H 11.020922 12.176337 12.284291 11.254738 9.999552 44 H 6.997742 8.150162 8.470750 7.718428 6.494132 45 H 5.340771 6.428827 6.725072 6.024374 4.851023 46 H 6.462643 7.449656 7.320061 6.160151 4.928739 47 H 6.816847 7.974115 8.116863 7.144093 5.827914 48 H 7.844603 8.946755 8.938876 7.825390 6.543251 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566437 5.501269 6.282306 7.050986 7.102988 33 H 3.044359 3.530691 3.905638 3.892673 3.446247 34 H 3.196981 3.608850 4.993296 5.876874 5.635209 35 H 2.757777 4.039490 4.998060 5.054809 4.098665 36 H 7.296753 8.317016 9.605662 10.030729 9.208129 37 H 8.305079 9.120034 10.488732 11.129241 10.479341 38 H 10.015575 10.600523 11.984774 12.809255 12.338368 39 H 8.135292 8.179776 9.467708 10.597808 10.570801 40 H 5.900517 6.141384 7.484830 8.489597 8.322634 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750529 3.990069 4.925223 4.984129 4.055978 45 H 3.461275 4.469461 5.690257 6.121075 5.430041 46 H 3.332332 3.678554 4.771521 5.477285 5.249527 47 H 4.010722 4.743401 5.667705 5.991350 5.427271 48 H 2.669065 3.205871 3.957418 4.272386 3.877634 31 32 33 34 35 31 C 0.000000 32 H 6.408644 0.000000 33 H 2.985918 4.162235 0.000000 34 H 4.435168 5.011813 4.928212 0.000000 35 H 2.823039 7.125885 4.723239 3.494278 0.000000 36 H 7.844649 8.823028 8.540676 5.240514 5.211909 37 H 9.100588 8.398360 9.218018 5.625591 6.805890 38 H 10.991396 9.119317 10.834737 7.002001 8.928471 39 H 9.425142 7.399213 9.455116 4.997837 8.072672 40 H 7.126281 6.511843 7.555907 2.755375 5.623749 41 H 3.366938 5.159985 4.110263 3.168629 4.522098 42 H 3.386794 7.810725 4.654762 6.930187 6.062226 43 H 2.135497 7.896090 3.966682 6.556835 4.571286 44 H 2.819301 5.160293 2.701183 3.632106 2.565215 45 H 4.112940 4.601902 3.798865 2.537842 3.069252 46 H 4.259595 7.385586 6.174162 2.651963 3.061315 47 H 4.434027 8.584024 6.759026 3.894341 2.513395 48 H 3.078327 7.834920 5.639182 3.746453 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726982 2.457852 0.000000 39 H 6.291332 4.956958 4.302715 0.000000 40 H 4.746937 4.297682 4.956361 2.472531 0.000000 41 H 8.220927 8.792513 10.068850 7.338573 5.459786 42 H 11.094682 12.212324 13.880690 11.576544 9.511228 43 H 9.717307 11.122343 13.085499 11.532104 9.240379 44 H 5.987287 7.000785 8.946539 8.243095 6.076006 45 H 4.834390 5.445753 7.240996 6.599229 4.560198 46 H 5.817982 6.900190 8.476781 6.381382 4.041128 47 H 5.393485 7.007551 8.908220 7.555084 5.156898 48 H 6.714560 8.126167 9.937398 8.086633 5.700717 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472695 5.980991 4.535925 0.000000 45 H 4.538776 7.176202 6.086175 1.772237 0.000000 46 H 3.518007 6.437398 6.084116 4.762096 4.409461 47 H 4.912105 6.911082 6.007950 4.909447 4.851866 48 H 3.563574 5.173847 4.576145 4.425140 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729803 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5119426959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694882026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000175 -0.000046 0.000043 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3657 3562. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 0.000001682 0.000001113 2 9 0.000000315 0.000001787 0.000001188 3 9 -0.000001390 -0.000000137 -0.000000481 4 8 -0.000000507 -0.000000145 -0.000000533 5 7 0.000001539 -0.000000745 0.000000553 6 7 0.000001210 -0.000000971 -0.000000397 7 7 0.000002270 -0.000000920 -0.000000057 8 7 -0.000000297 0.000000326 0.000000229 9 7 -0.000000256 -0.000003021 -0.000001960 10 6 0.000001515 -0.000001536 -0.000000614 11 6 0.000001653 -0.000000548 0.000000449 12 6 0.000000762 0.000000580 0.000000641 13 6 0.000000146 0.000000368 -0.000000103 14 6 -0.000000259 0.000001082 0.000000577 15 6 -0.000001487 0.000001469 0.000000300 16 6 -0.000000466 0.000000943 0.000000265 17 6 0.000000340 0.000001044 0.000000700 18 6 -0.000000225 -0.000000018 0.000000288 19 6 -0.000000105 -0.000002418 -0.000001595 20 6 0.000000122 -0.000000307 -0.000000264 21 6 0.000000392 -0.000000425 -0.000000435 22 6 0.000000378 -0.000001284 -0.000000618 23 6 -0.000000083 -0.000001839 -0.000001032 24 6 -0.000000465 -0.000001645 -0.000001172 25 6 -0.000000772 -0.000000960 -0.000000760 26 6 -0.000000217 0.000000595 0.000000410 27 6 -0.000000646 0.000000164 -0.000000180 28 6 -0.000000925 0.000000238 -0.000000161 29 6 -0.000000656 0.000000878 0.000000317 30 6 -0.000000134 0.000001509 0.000000718 31 6 -0.000000205 0.000001147 0.000000617 32 1 0.000001991 -0.000002109 -0.000000750 33 1 0.000001515 0.000000135 0.000000446 34 1 -0.000000351 -0.000000442 0.000000016 35 1 -0.000000246 0.000001607 0.000001034 36 1 0.000000343 0.000001163 0.000000698 37 1 0.000000728 -0.000000170 0.000000196 38 1 0.000000702 -0.000001309 -0.000000558 39 1 -0.000000910 -0.000002160 -0.000001607 40 1 -0.000000825 -0.000000954 -0.000000830 41 1 -0.000000907 -0.000000388 -0.000000532 42 1 -0.000000827 0.000001014 0.000000440 43 1 -0.000000001 0.000001940 0.000001147 44 1 0.000001200 0.000000662 0.000000837 45 1 0.000001077 0.000000233 0.000000558 46 1 -0.000001717 0.000000705 -0.000000027 47 1 -0.000001764 0.000001744 0.000000508 48 1 -0.000001664 0.000001438 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003021 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000425 RMS 0.000000075 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -1.87D-09 DEPred=-2.24D-09 R= 8.36D-01 Trust test= 8.36D-01 RLast= 4.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00031 0.00153 0.00187 0.00312 Eigenvalues --- 0.00397 0.00633 0.00841 0.00978 0.01247 Eigenvalues --- 0.01501 0.01556 0.01720 0.01808 0.01926 Eigenvalues --- 0.02038 0.02073 0.02095 0.02146 0.02165 Eigenvalues --- 0.02173 0.02190 0.02200 0.02229 0.02263 Eigenvalues --- 0.02288 0.02374 0.02400 0.02454 0.02476 Eigenvalues --- 0.02535 0.02612 0.02842 0.03421 0.03613 Eigenvalues --- 0.03964 0.04325 0.04654 0.04990 0.05300 Eigenvalues --- 0.05452 0.05613 0.05864 0.06207 0.06372 Eigenvalues --- 0.06962 0.07257 0.07628 0.08590 0.10736 Eigenvalues --- 0.11102 0.11816 0.13098 0.13485 0.14373 Eigenvalues --- 0.15026 0.15439 0.15554 0.15786 0.15816 Eigenvalues --- 0.15862 0.15971 0.16034 0.16075 0.16944 Eigenvalues --- 0.18320 0.18765 0.18971 0.19850 0.20181 Eigenvalues --- 0.21322 0.21660 0.21832 0.22268 0.22515 Eigenvalues --- 0.22873 0.23147 0.23887 0.24123 0.24565 Eigenvalues --- 0.24716 0.24974 0.25225 0.25454 0.25708 Eigenvalues --- 0.26104 0.27191 0.28743 0.29211 0.29435 Eigenvalues --- 0.31762 0.31953 0.33667 0.33831 0.34086 Eigenvalues --- 0.34351 0.34569 0.34728 0.34895 0.35118 Eigenvalues --- 0.35362 0.35380 0.35437 0.35521 0.35582 Eigenvalues --- 0.35610 0.35870 0.36025 0.36293 0.36436 Eigenvalues --- 0.37151 0.37430 0.38646 0.40265 0.40912 Eigenvalues --- 0.42311 0.42735 0.43120 0.43393 0.45176 Eigenvalues --- 0.45850 0.46048 0.46671 0.47057 0.47179 Eigenvalues --- 0.47845 0.48208 0.48334 0.48744 0.49867 Eigenvalues --- 0.51069 0.53533 0.54322 0.57697 0.59959 Eigenvalues --- 0.60583 0.62923 1.16793 Eigenvalue 1 is 8.76D-09 Eigenvector: D17 D19 D18 D14 D16 1 0.36832 0.35584 0.33771 0.24147 0.22899 D15 D63 D65 D67 D10 1 0.21086 0.20754 0.19603 0.17647 0.13754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-3.90019724D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.78575 0.04192 0.01167 0.10634 0.05431 Iteration 1 RMS(Cart)= 0.00011808 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 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00001 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93583 0.00000 0.00000 0.00001 0.00001 2.93584 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 -0.00001 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78681 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71283 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00002 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 -0.00001 -0.00001 2.25650 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00001 0.00000 2.12266 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95457 0.00000 0.00000 -0.00002 -0.00002 1.95454 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00000 0.00001 0.00002 1.91787 A20 1.89739 0.00000 0.00000 0.00001 0.00001 1.89739 A21 1.91400 0.00000 0.00000 -0.00001 -0.00001 1.91398 A22 1.92941 0.00000 0.00000 0.00001 0.00001 1.92942 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 -0.00001 -0.00001 1.91526 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00001 0.00000 1.92672 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91493 0.00000 0.00000 -0.00001 0.00000 1.91493 A31 1.90247 0.00000 0.00000 0.00001 0.00001 1.90249 A32 1.88983 0.00000 0.00000 -0.00001 -0.00001 1.88983 A33 1.92241 0.00000 0.00000 -0.00001 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00001 0.00001 1.92866 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00001 0.00001 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11007 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24692 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08173 0.00000 0.00000 -0.00001 -0.00001 2.08172 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00001 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00001 0.00001 2.08505 A65 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 -0.00001 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00001 0.00001 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10203 A77 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 -0.00001 0.00000 2.14764 A84 3.14119 0.00000 0.00000 0.00003 0.00003 3.14122 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14224 D1 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D2 3.12786 0.00000 0.00000 0.00001 0.00001 3.12787 D3 0.00813 0.00000 0.00000 0.00003 0.00003 0.00816 D4 -3.11271 0.00000 0.00000 0.00001 0.00001 -3.11271 D5 1.25628 0.00000 0.00000 0.00002 0.00001 1.25629 D6 -0.85777 0.00000 0.00000 0.00003 0.00003 -0.85774 D7 -2.95837 0.00000 -0.00001 0.00001 0.00001 -2.95836 D8 0.00532 0.00000 0.00000 0.00005 0.00005 0.00536 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00647 0.00000 0.00000 -0.00006 -0.00006 -0.00653 D11 -3.14113 0.00000 0.00000 -0.00003 -0.00003 -3.14116 D12 -3.08075 0.00000 -0.00001 0.00000 -0.00001 -3.08076 D13 0.06777 0.00000 0.00000 0.00003 0.00003 0.06779 D14 -1.58729 0.00000 0.00000 -0.00010 -0.00010 -1.58739 D15 2.55413 0.00000 0.00000 -0.00009 -0.00009 2.55404 D16 0.51006 0.00000 0.00000 -0.00010 -0.00010 0.50997 D17 1.48031 0.00000 0.00001 -0.00017 -0.00016 1.48015 D18 -0.66145 0.00000 0.00001 -0.00016 -0.00015 -0.66160 D19 -2.70552 0.00000 0.00001 -0.00017 -0.00016 -2.70567 D20 -0.00265 0.00000 0.00001 -0.00003 -0.00002 -0.00267 D21 3.13202 0.00000 0.00000 -0.00003 -0.00003 3.13199 D22 -0.00105 0.00000 -0.00001 -0.00001 -0.00001 -0.00106 D23 -3.13558 0.00000 0.00000 -0.00001 0.00000 -3.13559 D24 0.00445 0.00000 0.00000 0.00004 0.00004 0.00450 D25 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D26 -0.00837 0.00000 0.00000 0.00005 0.00005 -0.00831 D27 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D28 0.01504 0.00000 0.00000 -0.00003 -0.00003 0.01502 D29 -3.13659 0.00000 0.00000 -0.00002 -0.00002 -3.13661 D30 0.94792 0.00000 -0.00001 -0.00002 -0.00002 0.94789 D31 3.07047 0.00000 -0.00001 -0.00002 -0.00003 3.07044 D32 -1.09650 0.00000 0.00000 -0.00001 -0.00002 -1.09652 D33 3.07291 0.00000 -0.00001 -0.00003 -0.00004 3.07287 D34 -1.08773 0.00000 -0.00001 -0.00003 -0.00004 -1.08777 D35 1.02849 0.00000 -0.00001 -0.00003 -0.00003 1.02845 D36 -1.11504 0.00000 -0.00001 -0.00001 -0.00002 -1.11505 D37 1.00751 0.00000 -0.00001 -0.00001 -0.00002 1.00749 D38 3.12373 0.00000 0.00000 -0.00001 -0.00001 3.12372 D39 -1.04022 0.00000 0.00000 -0.00003 -0.00002 -1.04024 D40 1.09154 0.00000 0.00000 -0.00003 -0.00002 1.09151 D41 -3.12861 0.00000 0.00000 -0.00004 -0.00003 -3.12864 D42 3.12968 0.00000 0.00000 -0.00001 0.00000 3.12967 D43 -1.02175 0.00000 0.00001 -0.00001 0.00000 -1.02175 D44 1.04129 0.00000 0.00000 -0.00002 -0.00002 1.04127 D45 1.02522 0.00000 0.00000 -0.00001 -0.00001 1.02521 D46 -3.12621 0.00000 0.00001 -0.00001 -0.00001 -3.12622 D47 -1.06317 0.00000 0.00000 -0.00002 -0.00002 -1.06319 D48 -0.02974 0.00000 0.00000 -0.00004 -0.00004 -0.02978 D49 -3.13887 0.00000 0.00000 -0.00003 -0.00002 -3.13890 D50 2.04273 0.00000 0.00000 -0.00006 -0.00006 2.04267 D51 -1.06640 0.00000 0.00000 -0.00004 -0.00004 -1.06644 D52 -2.13161 0.00000 0.00000 -0.00006 -0.00006 -2.13167 D53 1.04244 0.00000 0.00000 -0.00005 -0.00004 1.04239 D54 1.00613 0.00000 -0.00001 0.00003 0.00003 1.00616 D55 3.10287 0.00000 0.00000 0.00002 0.00001 3.10288 D56 -1.08934 0.00000 -0.00001 0.00003 0.00002 -1.08932 D57 -1.13242 0.00000 0.00000 0.00003 0.00002 -1.13240 D58 0.96432 0.00000 0.00000 0.00001 0.00001 0.96433 D59 3.05529 0.00000 -0.00001 0.00002 0.00002 3.05531 D60 3.08406 0.00000 -0.00001 0.00003 0.00002 3.08409 D61 -1.10238 0.00000 0.00000 0.00002 0.00001 -1.10237 D62 0.98859 0.00000 -0.00001 0.00003 0.00002 0.98861 D63 2.36916 0.00000 -0.00001 -0.00011 -0.00012 2.36904 D64 -0.78762 0.00000 -0.00001 -0.00005 -0.00006 -0.78768 D65 -1.76537 0.00000 -0.00001 -0.00011 -0.00012 -1.76548 D66 1.36104 0.00000 -0.00001 -0.00004 -0.00005 1.36098 D67 0.30914 0.00000 -0.00001 -0.00010 -0.00011 0.30904 D68 -2.84764 0.00000 -0.00001 -0.00004 -0.00005 -2.84768 D69 -0.01465 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13785 0.00000 0.00000 -0.00002 -0.00002 3.13783 D71 3.10412 0.00000 0.00000 0.00002 0.00002 3.10414 D72 -0.02657 0.00000 0.00000 0.00001 0.00001 -0.02656 D73 2.83220 0.00000 0.00000 -0.00002 -0.00002 2.83217 D74 -0.30738 0.00000 0.00000 -0.00003 -0.00003 -0.30742 D75 -0.32080 0.00000 0.00000 -0.00001 -0.00002 -0.32082 D76 2.82281 0.00000 -0.00001 -0.00002 -0.00003 2.82278 D77 3.13210 0.00000 0.00000 -0.00001 -0.00002 3.13208 D78 -0.02834 0.00000 0.00000 -0.00001 -0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 -0.00001 -0.00001 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13573 0.00000 0.00000 0.00001 0.00002 -3.13572 D82 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00035 D83 0.00783 0.00000 0.00000 0.00001 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00001 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 -0.00001 -0.00001 -3.11573 D88 0.01613 0.00000 0.00000 -0.00001 -0.00001 0.01612 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00001 0.00000 0.00070 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00260 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00430 0.00000 0.00000 -0.00001 -0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 -0.00001 -0.00001 3.13857 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.10929 0.00000 0.00000 0.00003 0.00003 -3.10926 D102 0.02669 0.00000 0.00000 0.00002 0.00002 0.02671 D103 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 -0.00003 -0.00003 -0.02273 D106 3.10818 0.00000 -0.00001 -0.00004 -0.00004 3.10814 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00001 -3.13282 D108 -0.00192 0.00000 0.00000 -0.00002 -0.00002 -0.00194 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13942 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00002 0.00002 -3.13614 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D116 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13994 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00001 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00001 0.00032 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000497 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-8.751253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992584 7.927774 6.675770 2 9 0 -2.010801 10.811370 2.836132 3 9 0 2.407283 9.474777 -0.004090 4 8 0 1.072935 8.393880 4.466419 5 7 0 1.118743 11.166309 5.086148 6 7 0 2.147892 10.902948 5.922881 7 7 0 2.708307 12.540727 4.467593 8 7 0 -0.510840 7.358537 6.485711 9 7 0 3.788344 4.282907 11.980705 10 6 0 3.072098 11.751675 5.513137 11 6 0 1.473291 12.137925 4.227140 12 6 0 -0.104838 10.395589 5.143704 13 6 0 -0.064941 9.168911 4.191191 14 6 0 -1.364990 8.318342 4.370733 15 6 0 -1.372395 7.102764 3.432605 16 6 0 -1.498518 7.858789 5.799127 17 6 0 -2.208897 7.236791 8.039814 18 6 0 -0.890510 7.008295 7.764981 19 6 0 2.997302 4.745710 11.269994 20 6 0 0.110108 6.430798 8.681523 21 6 0 -0.108014 6.400888 10.064251 22 6 0 0.832932 5.846101 10.916726 23 6 0 2.017500 5.318023 10.390616 24 6 0 2.251294 5.350562 9.011639 25 6 0 1.300972 5.904167 8.167948 26 6 0 0.060019 9.653237 2.749257 27 6 0 1.185327 9.327984 1.994072 28 6 0 1.309358 9.803305 0.698732 29 6 0 0.347775 10.603642 0.104558 30 6 0 -0.780543 10.934417 0.846639 31 6 0 -0.902874 10.458271 2.140670 32 1 0 4.040781 11.807889 5.989131 33 1 0 0.809362 12.516014 3.463132 34 1 0 0.910308 7.951841 5.318888 35 1 0 -2.220229 8.955211 4.134405 36 1 0 -2.757234 7.023334 8.945153 37 1 0 -1.011047 6.828790 10.485495 38 1 0 0.658570 5.828362 11.986341 39 1 0 3.170186 4.941917 8.607086 40 1 0 1.475994 5.925907 7.098828 41 1 0 1.959780 8.709047 2.426584 42 1 0 0.479646 10.958142 -0.910418 43 1 0 -1.564802 11.557383 0.433578 44 1 0 -0.944870 11.045910 4.897750 45 1 0 -0.212343 10.060471 6.175699 46 1 0 -0.491994 6.482628 3.613615 47 1 0 -2.267945 6.499865 3.599433 48 1 0 -1.364261 7.424881 2.388933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901208 0.000000 3 F 8.727674 5.419669 0.000000 4 O 4.650476 4.243998 4.788974 0.000000 5 N 5.469736 3.870736 5.516533 2.841218 0.000000 6 N 5.986902 5.179878 6.102126 3.093903 1.352269 7 N 7.658690 5.284157 5.430158 4.457666 2.190513 8 N 2.553273 5.243221 7.423708 2.767277 4.371893 9 N 9.349244 12.644134 13.133855 8.985435 10.101629 10 C 7.263216 5.821202 6.005500 4.045622 2.083403 11 C 6.607965 3.979139 5.086059 3.772984 1.344484 12 C 4.095902 3.021665 5.801588 2.419235 1.447229 13 C 4.035424 2.884481 4.879121 1.403988 2.488303 14 C 2.848649 2.997876 5.891219 2.440970 3.845993 15 C 3.718033 3.810131 5.632343 2.952184 5.045034 16 C 1.733636 4.214203 7.179417 2.945302 4.277626 17 C 1.718207 6.316261 9.540550 4.987828 5.936198 18 C 2.539790 6.325502 8.793033 4.081111 5.338756 19 C 8.192140 11.532708 12.239982 7.956190 9.110051 20 C 3.986312 7.606331 9.485921 4.748456 6.030683 21 C 4.704671 8.678632 10.823447 6.058249 6.999692 22 C 6.078951 9.901349 11.615080 6.939398 7.898224 23 C 6.761051 10.172232 11.201806 6.741603 7.946546 24 C 6.292580 9.280235 9.915486 5.595476 7.107396 25 C 4.975560 7.967229 8.986400 4.466765 6.100888 26 C 5.264324 2.374261 3.622488 2.358097 2.978479 27 C 6.429139 3.622808 2.346780 2.645313 3.597889 28 C 7.599296 4.075308 1.344369 4.029620 4.598210 29 C 7.842136 3.614904 2.351109 4.943150 5.072201 30 C 6.921834 2.342383 3.607842 4.795051 4.651290 31 C 5.597985 1.354936 4.065021 3.684377 3.641990 32 H 8.061947 6.896093 6.635543 4.773072 3.124950 33 H 6.769622 3.354439 4.880994 4.250652 2.133448 34 H 4.132103 4.782663 5.735360 0.973935 3.229616 35 H 2.847928 2.274797 6.229844 3.357120 4.116249 36 H 2.454282 7.226791 10.619357 6.050425 6.861440 37 H 4.432636 8.681774 11.345379 6.559098 7.245897 38 H 6.777951 10.755568 12.654042 7.956307 8.736024 39 H 7.115129 9.726100 9.761209 5.784431 7.439656 40 H 4.914736 7.361798 7.994575 3.630830 5.624974 41 H 6.572052 4.511431 2.587427 2.246497 3.717359 42 H 8.876360 4.501168 2.595686 5.986469 6.034118 43 H 7.360542 2.554940 4.506246 5.764478 5.385235 44 H 4.132464 2.332700 6.142754 3.360185 2.075690 45 H 3.539520 3.866654 6.737601 2.711291 2.044943 46 H 4.209298 4.652877 5.517839 2.613267 5.167175 47 H 3.468123 4.386095 6.610086 3.937060 5.954467 48 H 4.613166 3.476537 4.914588 3.345867 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.466373 6.425793 0.000000 9 N 9.122129 11.216279 7.624790 0.000000 10 C 1.319994 1.359452 5.751784 9.905803 0.000000 11 C 2.203586 1.321110 5.646280 11.277346 2.087860 12 C 2.437073 3.601739 3.345072 9.963248 3.473956 13 C 3.301858 4.374522 2.956536 9.969823 4.273081 14 C 4.629221 5.867679 2.474658 10.037591 5.725435 15 C 5.747634 6.877119 3.182633 10.375684 6.759771 16 C 4.751687 6.433576 1.302750 8.885367 6.010564 17 C 6.074844 8.066684 2.305093 7.760345 7.393050 18 C 5.271958 7.377808 1.379619 6.862342 6.578200 19 C 8.199066 10.349805 6.482537 1.159760 9.068106 20 C 5.635849 7.863783 2.463304 5.387713 6.864677 21 C 6.519862 8.772222 3.726300 4.831174 7.710816 22 C 7.227677 9.482951 4.871045 3.508573 8.311946 23 C 7.153254 9.366263 5.079811 2.595330 8.142104 24 C 6.354535 8.517963 4.247548 3.509666 7.340810 25 C 5.544855 7.727688 2.868410 4.832454 6.661701 26 C 3.999110 4.278283 4.421835 11.311961 4.595116 27 C 4.340805 4.331223 5.189464 11.487442 4.670974 28 C 5.404081 4.863625 6.540577 12.802463 5.484696 29 C 6.097777 5.325456 7.210205 13.886398 6.163817 30 C 5.860457 5.278599 6.682724 13.750808 6.106304 31 C 4.879552 4.774078 5.351769 12.528724 5.370924 32 H 2.099127 2.151190 6.384402 9.622267 1.080777 33 H 3.231720 2.148382 6.121968 12.215049 3.147492 34 H 3.256602 5.001538 1.932137 8.131664 4.376049 35 H 5.106154 6.103885 3.316628 10.931504 6.142462 36 H 6.945919 8.964502 3.347760 7.718102 8.253305 37 H 6.884410 9.092577 4.065600 5.634831 8.101310 38 H 8.045810 10.285371 5.828026 3.490551 9.100172 39 H 6.616943 8.665486 4.887764 3.492523 7.480304 40 H 5.158027 7.224808 2.525045 5.646160 6.245122 41 H 4.131910 4.405427 4.940076 10.687169 4.474555 42 H 7.034207 6.032786 8.284984 14.889167 6.972271 43 H 6.659191 5.958162 7.441066 14.659819 6.880443 44 H 3.261366 3.970543 4.038158 10.877029 4.124662 45 H 2.518809 4.195175 2.735993 9.115033 3.753227 46 H 5.642778 6.904475 3.002751 9.652370 6.638810 47 H 6.654711 7.874567 3.486451 10.575408 7.730449 48 H 6.076262 6.861378 4.185250 11.332405 6.939962 11 12 13 14 15 11 C 0.000000 12 C 2.523156 0.000000 13 C 3.344023 1.553580 0.000000 14 C 4.760848 2.549592 1.563915 0.000000 15 C 5.837984 3.921384 2.560049 1.535503 0.000000 16 C 5.441856 2.967706 2.521314 1.506429 2.487551 17 C 7.219148 4.774151 4.810565 3.917152 4.684450 18 C 6.664606 4.354553 4.256971 3.669096 4.360117 19 C 10.323237 8.892459 8.891090 8.910279 9.277641 20 C 7.366892 5.318076 5.262223 4.931698 5.495498 21 C 8.335826 6.337936 6.492815 6.137815 6.787490 22 C 9.205850 7.409793 7.555135 7.334361 7.902831 23 C 9.208456 7.603688 7.589385 7.528754 7.942960 24 C 8.340565 6.779718 6.571260 6.589631 6.879459 25 C 7.376951 5.594213 5.323427 5.230146 5.568393 26 C 3.217941 2.512297 1.526224 2.538066 3.003946 27 C 3.600733 3.567139 2.532944 3.629327 3.682788 28 C 4.234027 4.701970 3.806366 4.779210 4.686020 29 C 4.540538 5.063707 4.350788 5.133850 5.127478 30 C 4.237450 4.383113 3.849042 4.427716 4.660373 31 C 3.580608 3.107893 2.563048 3.125065 3.626151 32 H 3.131380 4.460437 5.201322 6.634645 7.614230 33 H 1.080492 2.855921 3.535191 4.813730 5.836461 34 H 4.362586 2.652002 1.924596 2.492048 3.080541 35 H 4.876511 2.751046 2.166601 1.092194 2.154740 36 H 8.143465 5.732218 5.869591 4.953857 5.684388 37 H 8.574722 6.486756 6.781560 6.303519 7.067453 38 H 10.033920 8.262206 8.511587 8.263914 8.883430 39 H 8.593364 7.243158 6.916188 7.065037 7.216617 40 H 6.843666 5.128313 4.620164 4.608409 4.789520 41 H 3.903316 3.806548 2.724849 3.871234 3.833486 42 H 5.364114 6.108230 5.433630 6.185611 6.095560 43 H 4.894706 5.066216 4.698301 5.102205 5.373528 44 H 2.736735 1.090442 2.190120 2.809604 4.228218 45 H 3.309692 1.090356 2.180569 2.760708 4.197418 46 H 6.018400 4.219280 2.780663 2.169147 1.091990 47 H 6.795483 4.715981 3.511013 2.171887 1.092396 48 H 5.800300 4.242642 2.824536 2.173891 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226565 1.365975 0.000000 19 C 7.735247 6.613929 5.702586 0.000000 20 C 3.596532 2.537559 1.474717 4.227953 0.000000 21 C 4.717018 3.034929 2.503575 3.719733 1.400146 22 C 5.972972 4.411731 3.775506 2.453601 2.420842 23 C 6.316616 5.202920 4.267025 1.435569 2.792384 24 C 5.538279 4.939192 3.764727 2.454086 2.420860 25 C 4.155599 3.756526 2.486780 3.720517 1.399734 26 C 3.866625 6.243171 5.749496 10.262281 6.751178 27 C 4.882623 7.241881 6.556939 10.503486 7.366939 28 C 6.138350 8.535608 7.910965 11.839763 8.748540 29 C 6.585677 8.991137 8.552307 12.884189 9.541145 30 C 5.873850 8.213062 7.955500 12.697186 9.080818 31 C 4.527296 6.847154 6.598133 11.453788 7.747866 32 H 6.805537 8.009914 7.106854 8.879793 7.184168 33 H 5.698502 7.610920 7.192387 11.229951 8.046765 34 H 2.457994 4.200497 3.180660 7.074636 3.776401 35 H 2.119978 4.266768 4.328939 9.790769 5.699071 36 H 3.489961 1.079757 2.208549 6.611138 2.939771 37 H 4.822921 2.753664 2.729093 4.584923 2.160949 38 H 6.859831 5.077511 4.648847 2.674875 3.403757 39 H 6.179772 5.875610 4.633391 2.675717 3.403878 40 H 3.777960 4.022722 2.686199 4.594112 2.150693 41 H 4.904774 7.145191 6.286111 9.746301 6.909122 42 H 7.650956 10.058995 9.630221 13.903070 10.613140 43 H 6.517139 8.771384 8.654382 13.588214 9.854734 44 H 3.358086 5.097029 4.952403 9.789725 6.060460 45 H 2.577490 3.928653 3.507349 8.031210 4.422403 46 H 2.771891 4.807053 4.203449 8.591403 5.103813 47 H 2.697657 4.501503 4.416743 9.467703 5.611377 48 H 3.440309 5.716750 5.412935 10.250582 6.539010 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788819 2.426245 1.399034 0.000000 25 C 2.414112 2.788945 2.407744 1.386148 0.000000 26 C 8.007194 9.044293 9.000899 7.907726 6.705051 27 C 8.681499 9.584438 9.342069 8.136488 7.060641 28 C 10.064708 10.967855 10.702889 9.477267 8.425707 29 C 10.819722 11.822544 11.684551 10.514482 9.381466 30 C 10.294152 11.397408 11.421927 10.345951 9.123469 31 C 8.937410 10.065003 10.149499 9.124017 7.869236 32 H 7.940703 8.373434 8.098463 7.350843 6.863507 33 H 9.044950 10.002218 10.062838 9.176536 8.129791 34 H 5.095185 5.981298 5.821108 4.711827 3.530259 35 H 6.793313 8.061528 8.386159 7.534947 6.162564 36 H 2.942480 4.261721 5.272147 5.280903 4.280843 37 H 1.084442 2.133517 3.385781 3.873019 3.401673 38 H 2.147060 1.083879 2.157191 3.407919 3.872796 39 H 3.872793 3.408041 2.156646 1.083982 2.147727 40 H 3.395353 3.872498 3.390961 2.142652 1.083570 41 H 8.242410 9.030435 8.656107 7.397794 6.423756 42 H 11.897785 12.889496 12.723573 11.533903 10.422763 43 H 11.020959 12.176381 12.284343 11.254792 9.999599 44 H 6.997806 8.150255 8.470885 7.718583 6.494268 45 H 5.340811 6.428907 6.725216 6.024558 4.851189 46 H 6.462572 7.449566 7.319946 6.160022 4.928620 47 H 6.816816 7.974060 8.116770 7.143976 5.827809 48 H 7.844567 8.946701 8.938797 7.825297 6.543168 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824979 2.428798 1.385000 0.000000 30 C 2.442933 2.786014 2.380962 1.390395 0.000000 31 C 1.394855 2.378996 2.720687 2.393952 1.384267 32 H 5.566487 5.501276 6.282305 7.051007 7.103052 33 H 3.044113 3.530301 3.905214 3.892332 3.446053 34 H 3.196990 3.608851 4.993296 5.876881 5.635224 35 H 2.757790 4.039530 4.998110 5.054863 4.098702 36 H 7.296741 8.317014 9.605668 10.030743 9.208137 37 H 8.305062 9.119994 10.488696 11.129230 10.479353 38 H 10.015571 10.600485 11.984733 12.809242 12.338388 39 H 8.135345 8.179805 9.467726 10.597836 10.570849 40 H 5.900572 6.141430 7.484866 8.489635 8.322680 41 H 2.145857 1.081632 2.146141 3.402919 3.867540 42 H 3.907952 3.404624 2.147426 1.083161 2.162381 43 H 3.410012 3.868923 3.377557 2.162366 1.083405 44 H 2.750520 3.990032 4.925177 4.984097 4.055975 45 H 3.461290 4.469455 5.690245 6.121072 5.430057 46 H 3.332356 3.678638 4.771615 5.477358 5.249556 47 H 4.010733 4.743473 5.667794 5.991422 5.427291 48 H 2.669078 3.205950 3.957515 4.272465 3.877659 31 32 33 34 35 31 C 0.000000 32 H 6.408732 0.000000 33 H 2.985794 4.162233 0.000000 34 H 4.435187 5.011805 4.928052 0.000000 35 H 2.823047 7.125871 4.723172 3.494283 0.000000 36 H 7.844643 8.822870 8.540649 5.240495 5.211891 37 H 9.100601 8.398195 9.218025 5.625538 6.805889 38 H 10.991424 9.119245 10.834783 7.001962 8.928469 39 H 9.425206 7.399540 9.455195 4.997893 8.072669 40 H 7.126336 6.512087 7.555938 2.755467 5.623749 41 H 3.366945 5.159955 4.109854 3.168623 4.522137 42 H 3.386794 7.810732 4.654419 6.930193 6.062285 43 H 2.135499 7.896169 3.966588 6.556855 4.571324 44 H 2.819322 5.160275 2.701234 3.632121 2.565202 45 H 4.112972 4.601885 3.798894 2.537871 3.069216 46 H 4.259592 7.385630 6.173972 2.651980 3.061321 47 H 4.434004 8.584044 6.758880 3.894362 2.513403 48 H 3.078306 7.834964 5.638987 3.746463 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726997 2.457848 0.000000 39 H 6.291335 4.956957 4.302716 0.000000 40 H 4.746944 4.297683 4.956358 2.472522 0.000000 41 H 8.220923 8.792452 10.068786 7.338594 5.459834 42 H 11.094701 12.212311 13.880672 11.576565 9.511263 43 H 9.717324 11.122377 13.085541 11.532160 9.240428 44 H 5.987256 7.000812 8.946616 8.243275 6.076163 45 H 4.834308 5.445735 7.241049 6.599450 4.560402 46 H 5.817987 6.900144 8.476698 6.381231 4.040993 47 H 5.393528 7.007556 8.908178 7.554937 5.156770 48 H 6.714583 8.126155 9.937352 8.086516 5.700621 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518964 0.000000 44 H 4.472648 5.980951 4.535940 0.000000 45 H 4.538759 7.176192 6.086201 1.772241 0.000000 46 H 3.518121 6.437483 6.084134 4.762105 4.409472 47 H 4.912201 6.911169 6.007956 4.909448 4.851862 48 H 3.563670 5.173939 4.576155 4.425144 4.755296 46 47 48 46 H 0.000000 47 H 1.776092 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320493 0.0729798 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5151719500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4727170757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000049 0.000052 -0.000055 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2927 902. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000002736 -0.000001707 -0.000000371 2 9 0.000000362 0.000002600 0.000002906 3 9 -0.000002841 -0.000000237 0.000000068 4 8 -0.000001819 0.000000174 -0.000002707 5 7 -0.000003761 -0.000009197 -0.000001130 6 7 0.000001440 0.000003859 0.000001610 7 7 0.000002324 -0.000006369 -0.000001198 8 7 -0.000000785 -0.000003955 -0.000000351 9 7 0.000002383 -0.000005160 0.000002041 10 6 0.000003193 0.000000873 -0.000001314 11 6 0.000005682 0.000009031 0.000005032 12 6 0.000005577 0.000000220 -0.000003748 13 6 0.000001223 -0.000000672 0.000004826 14 6 -0.000002504 0.000001439 -0.000001284 15 6 -0.000000641 -0.000000448 0.000000904 16 6 0.000003356 0.000005468 0.000003649 17 6 -0.000000308 0.000003324 0.000002308 18 6 0.000000447 0.000003155 -0.000003944 19 6 0.000001574 -0.000002387 -0.000003385 20 6 -0.000001737 -0.000000806 0.000000857 21 6 -0.000000519 -0.000000956 0.000000846 22 6 0.000000462 -0.000000989 -0.000000254 23 6 -0.000002970 -0.000000038 -0.000001561 24 6 -0.000001283 -0.000001725 -0.000002486 25 6 0.000001974 -0.000001805 -0.000002138 26 6 -0.000002665 0.000001192 -0.000001444 27 6 -0.000003731 0.000001175 0.000001755 28 6 0.000003695 -0.000000273 -0.000001462 29 6 -0.000002928 0.000001595 0.000001189 30 6 -0.000000772 0.000000830 0.000001610 31 6 0.000004674 -0.000001322 0.000000800 32 1 0.000001531 -0.000003045 -0.000001187 33 1 0.000000362 0.000000719 -0.000000017 34 1 -0.000001833 -0.000000483 -0.000000360 35 1 0.000000461 -0.000000256 0.000000154 36 1 0.000000698 0.000000519 0.000001433 37 1 0.000000768 0.000000156 -0.000000188 38 1 0.000000680 -0.000001552 -0.000000302 39 1 -0.000000558 -0.000001989 -0.000001198 40 1 -0.000001679 -0.000000719 -0.000000764 41 1 -0.000000618 -0.000000525 -0.000000512 42 1 -0.000000113 0.000000865 -0.000000478 43 1 -0.000000245 0.000001795 0.000001570 44 1 -0.000001022 0.000001830 0.000000931 45 1 0.000001162 0.000000043 -0.000000981 46 1 -0.000002097 0.000001477 -0.000000528 47 1 -0.000002177 0.000002076 0.000000514 48 1 -0.000001687 0.000002201 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009197 RMS 0.000002378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006774 RMS 0.000001300 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= 1.73D-09 DEPred=-8.75D-11 R=-1.97D+01 Trust test=-1.97D+01 RLast= 4.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00166 0.00222 0.00245 0.00302 Eigenvalues --- 0.00712 0.00764 0.00809 0.00889 0.01110 Eigenvalues --- 0.01494 0.01693 0.01723 0.01840 0.01931 Eigenvalues --- 0.01998 0.02107 0.02142 0.02153 0.02157 Eigenvalues --- 0.02185 0.02206 0.02215 0.02231 0.02243 Eigenvalues --- 0.02321 0.02337 0.02388 0.02448 0.02529 Eigenvalues --- 0.02559 0.02755 0.03224 0.03400 0.04023 Eigenvalues --- 0.04421 0.04668 0.04818 0.05104 0.05335 Eigenvalues --- 0.05460 0.05697 0.06061 0.06327 0.06551 Eigenvalues --- 0.07140 0.07617 0.07975 0.08729 0.10106 Eigenvalues --- 0.10569 0.12467 0.12986 0.13410 0.14714 Eigenvalues --- 0.15128 0.15459 0.15553 0.15728 0.15798 Eigenvalues --- 0.15912 0.15933 0.15992 0.16243 0.17340 Eigenvalues --- 0.17891 0.18620 0.19738 0.20433 0.20759 Eigenvalues --- 0.20956 0.21700 0.22024 0.22256 0.22591 Eigenvalues --- 0.22942 0.23260 0.23586 0.24153 0.24637 Eigenvalues --- 0.24892 0.25351 0.25443 0.26012 0.26201 Eigenvalues --- 0.27400 0.28393 0.28584 0.29056 0.30825 Eigenvalues --- 0.32107 0.32639 0.33084 0.33921 0.34160 Eigenvalues --- 0.34552 0.34778 0.34890 0.35024 0.35140 Eigenvalues --- 0.35355 0.35461 0.35505 0.35532 0.35628 Eigenvalues --- 0.35710 0.35942 0.36082 0.36582 0.36782 Eigenvalues --- 0.37453 0.38087 0.38332 0.39869 0.40263 Eigenvalues --- 0.41485 0.42293 0.43543 0.44124 0.44259 Eigenvalues --- 0.45152 0.45976 0.46115 0.46436 0.46743 Eigenvalues --- 0.47704 0.48182 0.48462 0.48919 0.50168 Eigenvalues --- 0.51956 0.52787 0.54102 0.54710 0.59450 Eigenvalues --- 0.61367 0.65222 1.26062 Eigenvalue 1 is 1.28D-07 Eigenvector: D65 D67 D74 D76 D66 1 0.23757 0.21085 0.20942 0.20843 0.19574 D63 D73 D75 D19 D68 1 0.18982 0.18731 0.18631 -0.17268 0.16903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-9.13930066D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02490 0.93568 0.02329 -0.00535 0.02149 Iteration 1 RMS(Cart)= 0.00010086 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 3.27610 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 -0.00001 0.00000 -0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00001 0.00001 0.00000 0.00001 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49654 0.00000 -0.00001 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 -0.00001 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00001 0.00000 0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00001 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 0.00000 0.00001 2.78682 R32 2.71283 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64511 0.00000 0.00001 0.00000 0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63589 -0.00001 -0.00001 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00001 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25650 0.00000 0.00001 0.00000 0.00001 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12266 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95454 0.00001 0.00002 0.00000 0.00002 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91787 0.00000 -0.00002 0.00000 -0.00001 1.91786 A20 1.89739 0.00000 -0.00001 0.00000 -0.00001 1.89739 A21 1.91398 0.00000 0.00001 0.00000 0.00001 1.91400 A22 1.92942 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91526 0.00000 0.00001 0.00000 0.00001 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92742 0.00000 -0.00001 0.00000 -0.00001 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92672 0.00000 0.00000 0.00000 -0.00001 1.92671 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90249 0.00000 -0.00001 0.00000 -0.00001 1.90247 A32 1.88983 0.00000 0.00001 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 -0.00001 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11007 0.00000 0.00001 0.00000 0.00001 2.11008 A44 2.24692 0.00000 -0.00001 0.00000 -0.00001 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00000 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 -0.00001 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 -0.00001 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00001 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00001 0.00000 0.00000 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 -0.00001 0.00000 -0.00001 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00001 0.00000 0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14764 0.00000 0.00001 0.00000 0.00000 2.14765 A84 3.14122 0.00000 -0.00003 0.00000 -0.00003 3.14119 A85 3.14224 0.00000 0.00001 0.00000 0.00001 3.14225 D1 0.00008 0.00000 0.00005 0.00000 0.00005 0.00013 D2 3.12787 0.00000 -0.00001 0.00001 0.00000 3.12787 D3 0.00816 0.00000 -0.00003 0.00000 -0.00003 0.00813 D4 -3.11271 0.00000 -0.00001 0.00000 0.00000 -3.11271 D5 1.25629 0.00000 -0.00001 0.00000 -0.00001 1.25628 D6 -0.85774 0.00000 -0.00003 0.00001 -0.00002 -0.85776 D7 -2.95836 0.00000 -0.00001 0.00000 0.00000 -2.95837 D8 0.00536 0.00000 -0.00005 0.00000 -0.00005 0.00531 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00653 0.00000 0.00006 0.00000 0.00006 -0.00647 D11 -3.14116 0.00000 0.00003 0.00000 0.00003 -3.14113 D12 -3.08076 0.00000 0.00001 0.00000 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2.04267 0.00000 0.00006 0.00000 0.00006 2.04273 D51 -1.06644 0.00000 0.00004 0.00000 0.00004 -1.06641 D52 -2.13167 0.00000 0.00006 0.00000 0.00006 -2.13161 D53 1.04239 0.00000 0.00005 -0.00001 0.00004 1.04243 D54 1.00616 0.00000 -0.00003 0.00001 -0.00002 1.00614 D55 3.10288 0.00000 -0.00001 0.00001 -0.00001 3.10288 D56 -1.08932 0.00000 -0.00002 0.00001 -0.00002 -1.08934 D57 -1.13240 0.00000 -0.00002 0.00001 -0.00001 -1.13241 D58 0.96433 0.00000 -0.00001 0.00001 0.00000 0.96433 D59 3.05531 0.00000 -0.00002 0.00001 -0.00001 3.05530 D60 3.08409 0.00000 -0.00002 0.00001 -0.00001 3.08407 D61 -1.10237 0.00000 -0.00001 0.00001 0.00000 -1.10237 D62 0.98861 0.00000 -0.00002 0.00001 -0.00001 0.98860 D63 2.36904 0.00000 0.00011 -0.00003 0.00009 2.36912 D64 -0.78768 0.00000 0.00005 -0.00001 0.00004 -0.78765 D65 -1.76548 0.00000 0.00011 -0.00002 0.00008 -1.76540 D66 1.36098 0.00000 0.00004 -0.00001 0.00003 1.36101 D67 0.30904 0.00000 0.00010 -0.00003 0.00007 0.30911 D68 -2.84768 0.00000 0.00004 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-3.11573 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01612 0.00000 0.00001 0.00000 0.00001 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 -0.00001 0.00000 -0.00001 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00001 0.00000 0.00001 3.13857 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.10926 0.00000 -0.00003 0.00000 -0.00003 -3.10929 D102 0.02671 0.00000 -0.00002 0.00000 -0.00002 0.02669 D103 0.00160 0.00000 -0.00001 0.00000 -0.00001 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02273 0.00000 0.00003 0.00000 0.00003 -0.02270 D106 3.10814 0.00000 0.00004 0.00000 0.00004 3.10818 D107 -3.13282 0.00000 0.00002 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00002 0.00000 0.00002 -0.00192 D109 3.13942 0.00000 0.00001 0.00000 0.00001 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13614 0.00000 -0.00002 0.00000 -0.00002 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 0.00000 0.00031 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13994 0.00000 0.00001 0.00000 0.00001 3.13995 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14119 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 -0.00001 0.00032 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-1.726277D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992624 7.927647 6.675697 2 9 0 -2.010704 10.811502 2.836245 3 9 0 2.407163 9.474649 -0.004191 4 8 0 1.072931 8.393811 4.466374 5 7 0 1.118791 11.166269 5.086171 6 7 0 2.148000 10.902806 5.922802 7 7 0 2.708316 12.540780 4.467701 8 7 0 -0.510848 7.358522 6.485687 9 7 0 3.788346 4.283067 11.980796 10 6 0 3.072182 11.751580 5.513104 11 6 0 1.473274 12.138038 4.227299 12 6 0 -0.104784 10.395545 5.143714 13 6 0 -0.064920 9.168884 4.191181 14 6 0 -1.364988 8.318332 4.370704 15 6 0 -1.372404 7.102770 3.432555 16 6 0 -1.498525 7.858763 5.799095 17 6 0 -2.208928 7.236715 8.039762 18 6 0 -0.890527 7.008269 7.764949 19 6 0 2.997321 4.745842 11.270045 20 6 0 0.110093 6.430804 8.681514 21 6 0 -0.108064 6.400862 10.064237 22 6 0 0.832893 5.846119 10.916731 23 6 0 2.017505 5.318115 10.390645 24 6 0 2.251331 5.350680 9.011672 25 6 0 1.301001 5.904243 8.167963 26 6 0 0.060031 9.653237 2.749259 27 6 0 1.185289 9.327926 1.994027 28 6 0 1.309295 9.803244 0.698683 29 6 0 0.347725 10.603634 0.104554 30 6 0 -0.780539 10.934474 0.846687 31 6 0 -0.902832 10.458333 2.140723 32 1 0 4.040905 11.807706 5.989026 33 1 0 0.809282 12.516251 3.463404 34 1 0 0.910294 7.951767 5.318840 35 1 0 -2.220222 8.955205 4.134374 36 1 0 -2.757268 7.023222 8.945091 37 1 0 -1.011129 6.828713 10.485463 38 1 0 0.658503 5.828355 11.986342 39 1 0 3.170260 4.942093 8.607143 40 1 0 1.476044 5.926003 7.098847 41 1 0 1.959720 8.708934 2.426503 42 1 0 0.479574 10.958121 -0.910432 43 1 0 -1.564783 11.557486 0.433669 44 1 0 -0.944824 11.045874 4.897796 45 1 0 -0.212279 10.060396 6.175700 46 1 0 -0.492006 6.482625 3.613543 47 1 0 -2.267962 6.499878 3.599372 48 1 0 -1.364274 7.424915 2.388891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901242 0.000000 3 F 8.727647 5.419668 0.000000 4 O 4.650500 4.243978 4.788981 0.000000 5 N 5.469826 3.870628 5.516635 2.841262 0.000000 6 N 5.987022 5.179767 6.102134 3.093866 1.352271 7 N 7.658783 5.284051 5.430440 4.457784 2.190519 8 N 2.553277 5.243192 7.423698 2.767274 4.371877 9 N 9.349256 12.644060 13.133929 8.985446 10.101527 10 C 7.263329 5.821086 6.005598 4.045647 2.083410 11 C 6.608047 3.979049 5.086384 3.773150 1.344490 12 C 4.095987 3.021583 5.801625 2.419243 1.447226 13 C 4.035460 2.884461 4.879122 1.403985 2.488317 14 C 2.848653 2.997900 5.891171 2.440963 3.846010 15 C 3.717998 3.810210 5.632243 2.952158 5.045050 16 C 1.733640 4.214199 7.179388 2.945303 4.277640 17 C 1.718209 6.316247 9.540536 4.987842 5.936228 18 C 2.539791 6.325464 8.793026 4.081113 5.338743 19 C 8.192152 11.532628 12.240028 7.956186 9.109943 20 C 3.986314 7.606278 9.485937 4.748459 6.030638 21 C 4.704675 8.678574 10.823483 6.058273 6.999673 22 C 6.078956 9.901279 11.615123 6.939414 7.898175 23 C 6.761057 10.172154 11.201840 6.741596 7.946449 24 C 6.292583 9.280162 9.915502 5.595446 7.107270 25 C 4.975564 7.967170 8.986406 4.466736 6.100784 26 C 5.264341 2.374255 3.622486 2.358093 2.978489 27 C 6.429134 3.622802 2.346781 2.645315 3.597955 28 C 7.599281 4.075310 1.344366 4.029623 4.598280 29 C 7.842115 3.614905 2.351110 4.943149 5.072239 30 C 6.921827 2.342385 3.607843 4.795044 4.651279 31 C 5.597999 1.354939 4.065016 3.684365 3.641950 32 H 8.062066 6.895971 6.635580 4.773051 3.124954 33 H 6.769683 3.354372 4.881474 4.250879 2.133453 34 H 4.132120 4.782634 5.735367 0.973936 3.229648 35 H 2.847947 2.274835 6.229786 3.357118 4.116276 36 H 2.454287 7.226784 10.619344 6.050441 6.861482 37 H 4.432640 8.681722 11.345419 6.559136 7.245917 38 H 6.777957 10.755496 12.654096 7.956333 8.735992 39 H 7.115135 9.726027 9.761221 5.784385 7.439498 40 H 4.914735 7.361744 7.994562 3.630770 5.624845 41 H 6.572045 4.511424 2.587430 2.246502 3.717458 42 H 8.876332 4.501173 2.595682 5.986468 6.034166 43 H 7.360528 2.554938 4.506250 5.764467 5.385201 44 H 4.132524 2.332600 6.142804 3.360192 2.075689 45 H 3.539623 3.866581 6.737628 2.711284 2.044940 46 H 4.209271 4.652935 5.517734 2.613232 5.167186 47 H 3.468059 4.386187 6.609971 3.937034 5.954483 48 H 4.613130 3.476631 4.914467 3.345842 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466347 6.425813 0.000000 9 N 9.122005 11.216188 7.624809 0.000000 10 C 1.319993 1.359449 5.751780 9.905686 0.000000 11 C 2.203584 1.321107 5.646311 11.277271 2.087858 12 C 2.437073 3.601744 3.345039 9.963158 3.473959 13 C 3.301819 4.374584 2.956522 9.969803 4.273079 14 C 4.629211 5.867732 2.474661 10.037615 5.725447 15 C 5.747595 6.877191 3.182658 10.375765 6.759769 16 C 4.751699 6.433615 1.302750 8.885383 6.010589 17 C 6.074912 8.066722 2.305095 7.760353 7.393113 18 C 5.271960 7.377817 1.379617 6.862357 6.578211 19 C 8.198936 10.349708 6.482547 1.159762 9.067984 20 C 5.635811 7.863764 2.463307 5.387725 6.864652 21 C 6.519878 8.772218 3.726307 4.831176 7.710834 22 C 7.227649 9.482915 4.871052 3.508571 8.311923 23 C 7.153141 9.366183 5.079815 2.595338 8.142004 24 C 6.354361 8.517866 4.247547 3.509688 7.340661 25 C 5.544708 7.727619 2.868410 4.832473 6.661585 26 C 3.999051 4.278359 4.421823 11.311955 4.595099 27 C 4.340775 4.331409 5.189455 11.487474 4.671014 28 C 5.404061 4.863832 6.540566 12.802504 5.484746 29 C 6.097746 5.325597 7.210185 13.886417 6.163835 30 C 5.860399 5.278643 6.682701 13.750793 6.106273 31 C 4.879473 4.774076 5.351748 12.528691 5.370864 32 H 2.099123 2.151190 6.384384 9.622125 1.080776 33 H 3.231720 2.148382 6.122018 12.214995 3.147493 34 H 3.256580 5.001635 1.932128 8.131679 4.376080 35 H 5.106171 6.103928 3.316629 10.931518 6.142487 36 H 6.946009 8.964545 3.347759 7.718097 8.253386 37 H 6.884490 9.092603 4.065610 5.634828 8.101382 38 H 8.045817 10.285346 5.828035 3.490539 9.100178 39 H 6.616706 8.665357 4.887765 3.492547 7.480094 40 H 5.157826 7.224728 2.525037 5.646185 6.244964 41 H 4.131904 4.405671 4.940071 10.687221 4.474637 42 H 7.034187 6.032944 8.284964 14.889193 6.972303 43 H 6.659125 5.958159 7.441035 14.659785 6.880391 44 H 3.261390 3.970536 4.038105 10.876917 4.124677 45 H 2.518835 4.195169 2.735938 9.114914 3.753241 46 H 5.642721 6.904555 3.002792 9.652481 6.638799 47 H 6.654684 7.874632 3.486479 10.575509 7.730451 48 H 6.076209 6.861451 4.185270 11.332491 6.939948 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344132 1.553578 0.000000 14 C 4.760929 2.549602 1.563919 0.000000 15 C 5.838102 3.921390 2.560051 1.535504 0.000000 16 C 5.441905 2.967710 2.521315 1.506432 2.487558 17 C 7.219172 4.774172 4.810574 3.917156 4.684450 18 C 6.664612 4.354526 4.256959 3.669097 4.360135 19 C 10.323156 8.892363 8.891059 8.910293 9.277708 20 C 7.366873 5.318023 5.262205 4.931705 5.495536 21 C 8.335806 6.337906 6.492811 6.137823 6.787522 22 C 9.205804 7.409739 7.555121 7.334370 7.902873 23 C 9.208386 7.603597 7.589353 7.528762 7.943016 24 C 8.340494 6.779604 6.571213 6.589636 6.879523 25 C 7.376904 5.594113 5.323384 5.230153 5.568452 26 C 3.218088 2.512290 1.526221 2.538058 3.003939 27 C 3.600996 3.567159 2.532943 3.629295 3.682726 28 C 4.234298 4.701993 3.806366 4.779173 4.685950 29 C 4.540736 5.063715 4.350783 5.133813 5.127425 30 C 4.237543 4.383096 3.849033 4.427694 4.660362 31 C 3.580655 3.107858 2.563036 3.125062 3.626174 32 H 3.131378 4.460436 5.201291 6.634635 7.614190 33 H 1.080494 2.855933 3.535358 4.813852 5.836650 34 H 4.362714 2.651999 1.924586 2.492036 3.080517 35 H 4.876574 2.751077 2.166613 1.092192 2.154730 36 H 8.143487 5.732250 5.869604 4.953864 5.684385 37 H 8.574719 6.486758 6.781570 6.303528 7.067471 38 H 10.033877 8.262165 8.511581 8.263924 8.883468 39 H 8.593277 7.243023 6.916131 7.065046 7.216695 40 H 6.843623 5.128192 4.620105 4.608412 4.789586 41 H 3.903620 3.806582 2.724851 3.871198 3.833400 42 H 5.364319 6.108244 5.433626 6.185571 6.095497 43 H 4.894738 5.066185 4.698287 5.102184 5.373529 44 H 2.736711 1.090445 2.190120 2.809599 4.228218 45 H 3.309676 1.090355 2.180556 2.760712 4.197415 46 H 6.018531 4.219277 2.780657 2.169150 1.091988 47 H 6.795585 4.715988 3.511014 2.171886 1.092396 48 H 5.800426 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735257 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717022 3.034927 2.503582 3.719741 1.400147 22 C 5.972976 4.411732 3.775513 2.453608 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454094 2.420861 25 C 4.155602 3.756530 2.486783 3.720525 1.399736 26 C 3.866618 6.243171 5.749483 10.262261 6.751166 27 C 4.882606 7.241876 6.556931 10.503497 7.366942 28 C 6.138328 8.535596 7.910955 11.839782 8.748544 29 C 6.585648 8.991115 8.552284 12.884187 9.541134 30 C 5.873827 8.213041 7.955471 12.697156 9.080792 31 C 4.527285 6.847144 6.598107 11.453745 7.747836 32 H 6.805550 8.009986 7.106864 8.879648 7.184139 33 H 5.698563 7.610922 7.192392 11.229890 8.046752 34 H 2.457988 4.200508 3.180659 7.074636 3.776404 35 H 2.119983 4.266777 4.328939 9.790775 5.699074 36 H 3.489964 1.079757 2.208547 6.611139 2.939760 37 H 4.822925 2.753660 2.729100 4.584931 2.160949 38 H 6.859836 5.077512 4.648855 2.674880 3.403760 39 H 6.179777 5.875616 4.633396 2.675719 3.403881 40 H 3.777959 4.022723 2.686195 4.594122 2.150692 41 H 4.904756 7.145189 6.286109 9.746330 6.909136 42 H 7.650924 10.058969 9.630199 13.903074 10.613131 43 H 6.517111 8.771353 8.654343 13.588168 9.854696 44 H 3.358065 5.097018 4.952349 9.789610 6.060383 45 H 2.577488 3.928677 3.507307 8.031087 4.422326 46 H 2.771908 4.807066 4.203485 8.591498 5.103875 47 H 2.697662 4.501497 4.416765 9.467791 5.611424 48 H 3.440311 5.716748 5.412950 10.250650 6.539046 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007191 9.044284 9.000876 7.907693 6.705022 27 C 8.681518 9.584456 9.342075 8.136478 7.060629 28 C 10.064726 10.967876 10.702900 9.477265 8.425700 29 C 10.819720 11.822543 11.684544 10.514467 9.381449 30 C 10.294129 11.397381 11.421895 10.345916 9.123438 31 C 8.937383 10.064968 10.149455 9.123969 7.869196 32 H 7.940734 8.373419 8.098345 7.350657 6.863361 33 H 9.044916 10.002165 10.062785 9.176503 8.129780 34 H 5.095209 5.981315 5.821104 4.711799 3.530228 35 H 6.793317 8.061531 8.386160 7.534946 6.162566 36 H 2.942466 4.261712 5.272141 5.280898 4.280839 37 H 1.084442 2.133518 3.385782 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407922 3.872800 39 H 3.872794 3.408042 2.156645 1.083982 2.147729 40 H 3.395353 3.872501 3.390965 2.142654 1.083569 41 H 8.242446 9.030472 8.656129 7.397795 6.423751 42 H 11.897785 12.889499 12.723570 11.533892 10.422748 43 H 11.020919 12.176335 12.284295 11.254746 9.999559 44 H 6.997744 8.150172 8.470773 7.718459 6.494158 45 H 5.340765 6.428832 6.725097 6.024412 4.851055 46 H 6.462627 7.449634 7.320030 6.160113 4.928705 47 H 6.816850 7.974111 8.116845 7.144064 5.827890 48 H 7.844596 8.946742 8.938854 7.825361 6.543226 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442930 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566434 5.501261 6.282300 7.050985 7.102992 33 H 3.044377 3.530704 3.905650 3.892687 3.446266 34 H 3.196982 3.608852 4.993297 5.876875 5.635211 35 H 2.757780 4.039494 4.998063 5.054812 4.098668 36 H 7.296745 8.317012 9.605659 10.030724 9.208121 37 H 8.305070 9.120022 10.488721 11.129232 10.479334 38 H 10.015568 10.600512 11.984762 12.809245 12.338363 39 H 8.135306 8.179788 9.467719 10.597819 10.570814 40 H 5.900532 6.141400 7.484845 8.489610 8.322647 41 H 2.145856 1.081633 2.146142 3.402920 3.867540 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162369 1.083405 44 H 2.750524 3.990062 4.925214 4.984118 4.055969 45 H 3.461276 4.469463 5.690258 6.121073 5.430038 46 H 3.332343 3.678571 4.771541 5.477305 5.249543 47 H 4.010725 4.743408 5.667714 5.991359 5.427277 48 H 2.669069 3.205875 3.957426 4.272399 3.877646 31 32 33 34 35 31 C 0.000000 32 H 6.408649 0.000000 33 H 2.985941 4.162234 0.000000 34 H 4.435170 5.011800 4.928221 0.000000 35 H 2.823041 7.125883 4.723256 3.494278 0.000000 36 H 7.844638 8.822967 8.540640 5.240506 5.211906 37 H 9.100581 8.398295 9.217988 5.625577 6.805895 38 H 10.991391 9.119270 10.834720 7.001990 8.928474 39 H 9.425156 7.399270 9.455165 4.997851 8.072671 40 H 7.126294 6.511885 7.555950 2.755398 5.623748 41 H 3.366938 5.159971 4.110272 3.168629 4.522100 42 H 3.386794 7.810723 4.654773 6.930188 6.062230 43 H 2.135497 7.896096 3.966700 6.556837 4.571289 44 H 2.819295 5.160296 2.701181 3.632112 2.565219 45 H 4.112938 4.601904 3.798864 2.537853 3.069249 46 H 4.259605 7.385573 6.174183 2.651954 3.061315 47 H 4.434028 8.584013 6.759042 3.894337 2.513391 48 H 3.078334 7.834908 5.639204 3.746443 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726987 2.457849 0.000000 39 H 6.291334 4.956958 4.302716 0.000000 40 H 4.746939 4.297683 4.956361 2.472529 0.000000 41 H 8.220924 8.792498 10.068834 7.338583 5.459803 42 H 11.094678 12.212314 13.880680 11.576554 9.511241 43 H 9.717297 11.122337 13.085495 11.532117 9.240391 44 H 5.987259 7.000776 8.946543 8.243136 6.076043 45 H 4.834347 5.445731 7.240993 6.599280 4.560245 46 H 5.817994 6.900185 8.476762 6.381337 4.041088 47 H 5.393516 7.007568 8.908221 7.555045 5.156863 48 H 6.714577 8.126171 9.937389 8.086597 5.700687 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472690 5.980980 4.535915 0.000000 45 H 4.538779 7.176199 6.086170 1.772238 0.000000 46 H 3.518021 6.437420 6.084132 4.762099 4.409460 47 H 4.912112 6.911093 6.007955 4.909447 4.851863 48 H 3.563573 5.173862 4.576159 4.425142 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122574831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698030029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000037 -0.000040 0.000042 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1102 312. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3643 3486. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000102 0.000001694 0.000000782 2 9 0.000000525 0.000001750 0.000001008 3 9 -0.000001343 -0.000000282 -0.000000576 4 8 -0.000000800 -0.000000412 0.000000087 5 7 0.000001702 0.000000179 0.000000099 6 7 0.000001212 -0.000001283 -0.000000036 7 7 0.000001658 -0.000001398 -0.000000216 8 7 -0.000000039 0.000000115 0.000000019 9 7 -0.000000198 -0.000002931 -0.000001963 10 6 0.000001805 -0.000001355 -0.000000580 11 6 0.000001732 -0.000000296 0.000000319 12 6 0.000001124 0.000000074 0.000000775 13 6 -0.000000245 0.000000475 0.000000451 14 6 -0.000000723 0.000000868 0.000000668 15 6 -0.000001167 0.000001290 0.000000448 16 6 -0.000000064 0.000001024 0.000000822 17 6 -0.000000054 0.000000888 0.000000514 18 6 -0.000000193 0.000000822 -0.000000309 19 6 -0.000000377 -0.000002483 -0.000001664 20 6 0.000000086 -0.000000694 -0.000000285 21 6 0.000000336 -0.000000442 0.000000263 22 6 0.000000955 -0.000001503 -0.000000805 23 6 -0.000000099 -0.000001648 -0.000001239 24 6 -0.000000421 -0.000001756 -0.000000449 25 6 -0.000000464 -0.000001287 -0.000000959 26 6 -0.000000521 0.000000512 0.000000106 27 6 -0.000000889 0.000000075 0.000000086 28 6 -0.000000463 0.000000246 0.000000000 29 6 -0.000000806 0.000000971 0.000000229 30 6 -0.000000474 0.000001326 0.000001274 31 6 0.000000067 0.000001432 0.000000644 32 1 0.000001994 -0.000002133 -0.000000609 33 1 0.000001502 -0.000000096 0.000000562 34 1 -0.000000295 -0.000000092 -0.000000701 35 1 -0.000000095 0.000001812 0.000000843 36 1 0.000000413 0.000001066 0.000000980 37 1 0.000000555 -0.000000035 -0.000000034 38 1 0.000000712 -0.000001333 -0.000000678 39 1 -0.000001091 -0.000001977 -0.000001558 40 1 -0.000001024 -0.000000794 -0.000000978 41 1 -0.000000882 -0.000000256 -0.000000698 42 1 -0.000000791 0.000001056 0.000000272 43 1 0.000000026 0.000001891 0.000001105 44 1 0.000001339 0.000000784 0.000000894 45 1 0.000001033 0.000000144 0.000000270 46 1 -0.000001851 0.000000787 -0.000000157 47 1 -0.000001863 0.000001689 0.000000560 48 1 -0.000001645 0.000001515 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002931 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000120 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= -1.79D-09 DEPred=-1.73D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00080 0.00227 0.00272 Eigenvalues --- 0.00376 0.00484 0.00796 0.01023 0.01071 Eigenvalues --- 0.01318 0.01532 0.01705 0.01806 0.01858 Eigenvalues --- 0.01938 0.01966 0.02101 0.02142 0.02149 Eigenvalues --- 0.02172 0.02187 0.02205 0.02224 0.02262 Eigenvalues --- 0.02270 0.02332 0.02389 0.02428 0.02468 Eigenvalues --- 0.02493 0.02563 0.02785 0.03290 0.03901 Eigenvalues --- 0.04129 0.04526 0.04653 0.04862 0.05213 Eigenvalues --- 0.05485 0.05488 0.05709 0.06110 0.06553 Eigenvalues --- 0.06832 0.07486 0.08240 0.08750 0.10173 Eigenvalues --- 0.11037 0.12087 0.13182 0.13802 0.14598 Eigenvalues --- 0.14936 0.15277 0.15368 0.15594 0.15749 Eigenvalues --- 0.15860 0.15940 0.16026 0.16085 0.16284 Eigenvalues --- 0.17106 0.17903 0.19202 0.19734 0.20423 Eigenvalues --- 0.20997 0.21177 0.21544 0.22227 0.22419 Eigenvalues --- 0.22604 0.23091 0.23282 0.23504 0.23939 Eigenvalues --- 0.24595 0.24615 0.25048 0.25453 0.25829 Eigenvalues --- 0.26139 0.27530 0.28885 0.29305 0.30111 Eigenvalues --- 0.30324 0.31476 0.32251 0.33274 0.33866 Eigenvalues --- 0.34466 0.34549 0.34725 0.34924 0.35227 Eigenvalues --- 0.35328 0.35343 0.35510 0.35528 0.35558 Eigenvalues --- 0.35653 0.35764 0.35874 0.36136 0.36503 Eigenvalues --- 0.37513 0.37979 0.39014 0.40243 0.40916 Eigenvalues --- 0.41803 0.42658 0.42967 0.43643 0.44279 Eigenvalues --- 0.45472 0.45581 0.45828 0.46458 0.46797 Eigenvalues --- 0.47692 0.48058 0.48288 0.49040 0.49657 Eigenvalues --- 0.51488 0.52830 0.54023 0.54628 0.58974 Eigenvalues --- 0.59846 0.62880 1.21283 Eigenvalue 1 is 1.43D-08 Eigenvector: D73 D74 D75 D76 D66 1 -0.28872 -0.26955 -0.26617 -0.24700 -0.22265 D64 D68 D43 D44 D42 1 -0.20954 -0.19176 0.17486 0.17054 0.15690 Eigenvalue 2 is 1.86D-08 Eigenvector: D36 D67 D12 D13 D38 1 0.23228 0.20852 0.20674 0.19674 0.19463 D65 D63 D105 D37 D68 1 0.18900 0.18761 -0.18029 0.17432 0.16914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-7.42375241D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41171 0.02037 0.55723 -0.00602 0.01672 Iteration 1 RMS(Cart)= 0.00018973 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 3.27610 0.00000 0.00000 0.00001 0.00001 3.27612 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54047 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 -0.00003 -0.00003 2.55539 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00001 0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 -0.00002 -0.00002 2.46182 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60709 R15 2.19163 0.00000 0.00000 -0.00002 -0.00002 2.19161 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00002 -0.00002 2.04182 R18 2.93584 0.00000 0.00000 0.00004 0.00004 2.93587 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00003 0.00003 2.88417 R23 2.90168 0.00000 0.00000 -0.00001 0.00000 2.90168 R24 2.84674 0.00000 0.00000 -0.00001 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 -0.00002 -0.00002 2.06393 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58133 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04046 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78680 R32 2.71285 0.00000 0.00000 -0.00004 -0.00004 2.71280 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64484 R38 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61943 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 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0.00000 0.00000 0.00004 0.00004 0.00086 D123 -0.00870 0.00000 0.00000 -0.00004 -0.00004 -0.00874 D124 -3.13976 0.00000 0.00000 0.00006 0.00006 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000848 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-6.778224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992712 7.927662 6.675764 2 9 0 -2.010676 10.811576 2.836126 3 9 0 2.407238 9.474324 -0.004056 4 8 0 1.072813 8.393764 4.466438 5 7 0 1.118807 11.166244 5.086250 6 7 0 2.147895 10.902827 5.923015 7 7 0 2.708388 12.540737 4.467881 8 7 0 -0.510928 7.358565 6.485664 9 7 0 3.788542 4.283238 11.980556 10 6 0 3.072133 11.751564 5.513354 11 6 0 1.473387 12.137963 4.227362 12 6 0 -0.104827 10.395613 5.143725 13 6 0 -0.064997 9.168891 4.191239 14 6 0 -1.365101 8.318391 4.370740 15 6 0 -1.372597 7.102845 3.432574 16 6 0 -1.498633 7.858786 5.799115 17 6 0 -2.208953 7.236742 8.039803 18 6 0 -0.890553 7.008334 7.764942 19 6 0 2.997494 4.745938 11.269800 20 6 0 0.110108 6.430864 8.681448 21 6 0 -0.108071 6.400712 10.064162 22 6 0 0.832925 5.845957 10.916606 23 6 0 2.017612 5.318162 10.390481 24 6 0 2.251451 5.350944 9.011517 25 6 0 1.301085 5.904506 8.167851 26 6 0 0.060014 9.653193 2.749290 27 6 0 1.185280 9.327782 1.994120 28 6 0 1.309373 9.803031 0.698758 29 6 0 0.347870 10.603450 0.104557 30 6 0 -0.780421 10.934368 0.846616 31 6 0 -0.902805 10.458274 2.140659 32 1 0 4.040801 11.807706 5.989386 33 1 0 0.809521 12.516118 3.463345 34 1 0 0.910178 7.951754 5.318928 35 1 0 -2.220312 8.955288 4.134438 36 1 0 -2.757253 7.023228 8.945159 37 1 0 -1.011192 6.828417 10.485408 38 1 0 0.658511 5.828034 11.986205 39 1 0 3.170445 4.942542 8.606959 40 1 0 1.476138 5.926447 7.098743 41 1 0 1.959661 8.708777 2.426668 42 1 0 0.479805 10.957891 -0.910432 43 1 0 -1.564617 11.557413 0.433559 44 1 0 -0.944834 11.045938 4.897692 45 1 0 -0.212478 10.060512 6.175708 46 1 0 -0.492236 6.482628 3.613534 47 1 0 -2.268197 6.500020 3.599373 48 1 0 -1.364443 7.425047 2.388930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901446 0.000000 3 F 8.727635 5.419672 0.000000 4 O 4.650470 4.244012 4.788906 0.000000 5 N 5.469877 3.870725 5.516689 2.841289 0.000000 6 N 5.986992 5.179858 6.102299 3.093996 1.352252 7 N 7.658834 5.284145 5.430635 4.457856 2.190519 8 N 2.553285 5.243249 7.423516 2.767155 4.371820 9 N 9.349227 12.643999 13.133404 8.985186 10.101223 10 C 7.263317 5.821175 6.005808 4.045755 2.083386 11 C 6.608127 3.979138 5.086447 3.773147 1.344490 12 C 4.096072 3.021638 5.801628 2.419287 1.447224 13 C 4.035471 2.884512 4.879112 1.403983 2.488344 14 C 2.848671 2.997962 5.891142 2.440956 3.846039 15 C 3.717981 3.810195 5.632183 2.952182 5.045092 16 C 1.733646 4.214316 7.179317 2.945262 4.277669 17 C 1.718212 6.316408 9.540423 4.987748 5.936199 18 C 2.539793 6.325547 8.792830 4.080974 5.338645 19 C 8.192137 11.532588 12.239521 7.955926 9.109670 20 C 3.986310 7.606323 9.485644 4.748272 6.030484 21 C 4.704676 8.678717 10.823257 6.058156 6.999652 22 C 6.078959 9.901394 11.614834 6.939274 7.898116 23 C 6.761062 10.172167 11.201424 6.741384 7.946243 24 C 6.292572 9.280069 9.914993 5.595148 7.106920 25 C 4.975558 7.967082 8.985947 4.466428 6.100441 26 C 5.264389 2.374268 3.622481 2.358076 2.978548 27 C 6.429133 3.622810 2.346777 2.645259 3.598003 28 C 7.599312 4.075320 1.344360 4.029567 4.598342 29 C 7.842199 3.614903 2.351110 4.943102 5.072311 30 C 6.921956 2.342382 3.607844 4.795024 4.651379 31 C 5.598114 1.354945 4.065015 3.684361 3.642066 32 H 8.062020 6.896064 6.635853 4.773187 3.124928 33 H 6.769826 3.354457 4.881401 4.250803 2.133457 34 H 4.132086 4.782706 5.735292 0.973942 3.229645 35 H 2.847974 2.274943 6.229827 3.357113 4.116307 36 H 2.454301 7.226980 10.619241 6.050348 6.861458 37 H 4.432623 8.681937 11.345278 6.559069 7.246002 38 H 6.777954 10.755659 12.653847 7.956225 8.736003 39 H 7.115122 9.725847 9.760590 5.784022 7.439024 40 H 4.914712 7.361539 7.994006 3.630338 5.624347 41 H 6.571983 4.511430 2.587432 2.246419 3.717466 42 H 8.876431 4.501178 2.595666 5.986413 6.034230 43 H 7.360684 2.554911 4.506262 5.764445 5.385286 44 H 4.132674 2.332596 6.142759 3.360194 2.075727 45 H 3.539606 3.866577 6.737656 2.711388 2.044965 46 H 4.209246 4.652936 5.517622 2.613287 5.167263 47 H 3.468035 4.386157 6.609907 3.937058 5.954515 48 H 4.613114 3.476518 4.914417 3.345844 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261485 0.000000 8 N 4.466285 6.425756 0.000000 9 N 9.121649 11.215760 7.624756 0.000000 10 C 1.319997 1.359454 5.751708 9.905243 0.000000 11 C 2.203579 1.321099 5.646244 11.276908 2.087838 12 C 2.437071 3.601735 3.345053 9.963017 3.473947 13 C 3.301890 4.374647 2.956437 9.969595 4.273146 14 C 4.629256 5.867789 2.474628 10.037519 5.725495 15 C 5.747697 6.877279 3.182645 10.375718 6.759871 16 C 4.751705 6.433651 1.302741 8.885323 6.010598 17 C 6.074792 8.066674 2.305099 7.760325 7.392999 18 C 5.271805 7.377700 1.379612 6.862323 6.578051 19 C 8.198610 10.349327 6.482499 1.159751 9.067582 20 C 5.635599 7.863570 2.463287 5.387697 6.864420 21 C 6.519779 8.772155 3.726315 4.831133 7.710718 22 C 7.227519 9.482799 4.871054 3.508525 8.311761 23 C 7.152881 9.365892 5.079798 2.595303 8.141686 24 C 6.353973 8.517425 4.247494 3.509678 7.340205 25 C 5.544330 7.727214 2.868350 4.832459 6.661161 26 C 3.999170 4.278475 4.421740 11.311702 4.595223 27 C 4.340923 4.331562 5.189307 11.487093 4.671182 28 C 5.404214 4.864007 6.540427 12.802084 5.484929 29 C 6.097882 5.325760 7.210086 13.886059 6.163997 30 C 5.860534 5.278804 6.682653 13.750547 6.106425 31 C 4.879612 4.774236 5.351713 12.528502 5.371015 32 H 2.099120 2.151194 6.384307 9.621609 1.080776 33 H 3.231707 2.148347 6.121957 12.214654 3.147458 34 H 3.256638 5.001659 1.932016 8.131437 4.376118 35 H 5.106187 6.103991 3.316592 10.931420 6.142519 36 H 6.945871 8.964494 3.347767 7.718070 8.253253 37 H 6.884480 9.092661 4.065621 5.634789 8.101372 38 H 8.045748 10.285308 5.828042 3.490490 9.100087 39 H 6.616205 8.664758 4.887695 3.492546 7.479495 40 H 5.157320 7.224175 2.524927 5.646188 6.244410 41 H 4.132037 4.405798 4.939872 10.686766 4.474794 42 H 7.034313 6.033095 8.284862 14.888798 6.972454 43 H 6.659231 5.958293 7.441005 14.659572 6.880513 44 H 3.261401 3.970539 4.038149 10.876852 4.124678 45 H 2.518870 4.195192 2.735994 9.114895 3.753270 46 H 5.642885 6.904678 3.002789 9.652431 6.638956 47 H 6.654765 7.874704 3.486513 10.575559 7.730535 48 H 6.076284 6.861506 4.185228 11.332409 6.940027 11 12 13 14 15 11 C 0.000000 12 C 2.523146 0.000000 13 C 3.344147 1.553597 0.000000 14 C 4.760956 2.549637 1.563918 0.000000 15 C 5.838127 3.921428 2.560066 1.535501 0.000000 16 C 5.441936 2.967781 2.521300 1.506428 2.487539 17 C 7.219162 4.774210 4.810530 3.917152 4.684441 18 C 6.664516 4.354515 4.256865 3.669067 4.360128 19 C 10.322832 8.892245 8.890860 8.910201 9.277651 20 C 7.366708 5.317980 5.262075 4.931654 5.495512 21 C 8.335784 6.337977 6.492757 6.137807 6.787487 22 C 9.205733 7.409785 7.555046 7.334345 7.902837 23 C 9.208143 7.603533 7.589202 7.528705 7.942989 24 C 8.340093 6.779421 6.570977 6.589537 6.879497 25 C 7.376526 5.593923 5.323142 5.230052 5.568433 26 C 3.218136 2.512305 1.526235 2.538060 3.003918 27 C 3.601040 3.567163 2.532937 3.629275 3.682693 28 C 4.234366 4.702004 3.806369 4.779165 4.685906 29 C 4.540819 5.063728 4.350791 5.133817 5.127372 30 C 4.237657 4.383130 3.849057 4.427712 4.660302 31 C 3.580779 3.107909 2.563066 3.125072 3.626107 32 H 3.131360 4.460424 5.201371 6.634690 7.614321 33 H 1.080482 2.855916 3.535328 4.813862 5.836619 34 H 4.362690 2.652051 1.924597 2.492063 3.080591 35 H 4.876624 2.751085 2.166618 1.092183 2.154712 36 H 8.143490 5.732298 5.869571 4.953872 5.684383 37 H 8.574820 6.486907 6.781568 6.303526 7.067418 38 H 10.033886 8.262264 8.511539 8.263910 8.883420 39 H 8.592727 7.242747 6.915830 7.064920 7.216675 40 H 6.843082 5.127864 4.619754 4.608257 4.789571 41 H 3.903623 3.806564 2.724823 3.871158 3.833381 42 H 5.364392 6.108254 5.433634 6.185581 6.095447 43 H 4.894839 5.066204 4.698303 5.102202 5.373467 44 H 2.736723 1.090443 2.190090 2.809594 4.228184 45 H 3.309681 1.090353 2.180563 2.760695 4.197435 46 H 6.018577 4.219363 2.780699 2.169165 1.091994 47 H 6.795603 4.716019 3.511021 2.171880 1.092392 48 H 5.800404 4.242615 2.824512 2.173852 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226546 1.365979 0.000000 19 C 7.735204 6.613930 5.702576 0.000000 20 C 3.596506 2.537556 1.474712 4.227947 0.000000 21 C 4.717019 3.034910 2.503577 3.719728 1.400146 22 C 5.972969 4.411723 3.775511 2.453598 2.420849 23 C 6.316597 5.202930 4.267031 1.435553 2.792395 24 C 5.538224 4.939197 3.764715 2.454069 2.420852 25 C 4.155544 3.756543 2.486775 3.720507 1.399736 26 C 3.866615 6.243155 5.749401 10.262019 6.751030 27 C 4.882554 7.241793 6.556776 10.503126 7.366715 28 C 6.138292 8.535538 7.910813 11.839378 8.748319 29 C 6.585647 8.991118 8.552195 12.883850 9.540967 30 C 5.873864 8.213105 7.955445 12.696931 9.080704 31 C 4.527322 6.847204 6.598090 11.453573 7.747770 32 H 6.805549 8.009828 7.106674 8.879179 7.183868 33 H 5.698609 7.610978 7.192335 11.229589 8.046620 34 H 2.457965 4.200403 3.180512 7.074392 3.776209 35 H 2.119973 4.266780 4.328908 9.790685 5.699024 36 H 3.489967 1.079764 2.208552 6.611136 2.939761 37 H 4.822924 2.753605 2.729076 4.584926 2.160933 38 H 6.859833 5.077489 4.648846 2.674885 3.403758 39 H 6.179706 5.875623 4.633378 2.675684 3.403868 40 H 3.777861 4.022731 2.686173 4.594110 2.150681 41 H 4.904660 7.145035 6.285889 9.745880 6.908836 42 H 7.650928 10.058981 9.630109 13.902704 10.612955 43 H 6.517161 8.771449 8.654343 13.587979 9.854638 44 H 3.358154 5.097141 4.952405 9.789571 6.060414 45 H 2.577521 3.928670 3.507313 8.031089 4.422346 46 H 2.771896 4.807043 4.203476 8.591433 5.103847 47 H 2.697655 4.501521 4.416815 9.467828 5.611471 48 H 3.440276 5.716732 5.412922 10.250559 6.538997 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407681 1.399591 0.000000 24 C 2.788803 2.426235 1.399035 0.000000 25 C 2.414112 2.788952 2.407757 1.386145 0.000000 26 C 8.007137 9.044196 9.000693 7.907416 6.704754 27 C 8.681364 9.584259 9.341773 8.136082 7.060255 28 C 10.064577 10.967673 10.702577 9.476843 8.425314 29 C 10.819640 11.822412 11.684286 10.514103 9.381120 30 C 10.294136 11.397346 11.421739 10.345650 9.123194 31 C 8.937411 10.064962 10.149342 9.123751 7.868989 32 H 7.940562 8.373196 8.097969 7.350158 6.862910 33 H 9.044941 10.002135 10.062568 9.176116 8.129418 34 H 5.095077 5.981166 5.820899 4.711522 3.529929 35 H 6.793309 8.061513 8.386105 7.534843 6.162462 36 H 2.942424 4.261684 5.272147 5.280914 4.280870 37 H 1.084438 2.133525 3.385784 3.872999 3.401662 38 H 2.147058 1.083875 2.157188 3.407909 3.872800 39 H 3.872773 3.408023 2.156633 1.083978 2.147719 40 H 3.395343 3.872503 3.390980 2.142666 1.083567 41 H 8.242209 9.030189 8.655747 7.397325 6.423305 42 H 11.897697 12.889352 12.723287 11.533501 10.422401 43 H 11.020962 12.176338 12.284173 11.254510 9.999344 44 H 6.997908 8.150310 8.470787 7.718339 6.494030 45 H 5.340891 6.428955 6.725140 6.024350 4.850969 46 H 6.462576 7.449581 7.319995 6.160093 4.928694 47 H 6.816855 7.974124 8.116902 7.144151 5.827985 48 H 7.844547 8.946687 8.938796 7.825295 6.543165 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824971 2.428792 1.385003 0.000000 30 C 2.442930 2.786012 2.380971 1.390395 0.000000 31 C 1.394850 2.378988 2.720690 2.393946 1.384265 32 H 5.566580 5.501470 6.282529 7.051183 7.103167 33 H 3.044335 3.530624 3.905590 3.892669 3.446320 34 H 3.196985 3.608807 4.993251 5.876848 5.635218 35 H 2.757824 4.039526 4.998124 5.054893 4.098758 36 H 7.296746 8.316939 9.605617 10.030754 9.208218 37 H 8.305080 9.119939 10.488654 11.129240 10.479427 38 H 10.015520 10.600354 11.984602 12.809163 12.338380 39 H 8.134944 8.179295 9.467185 10.597342 10.570442 40 H 5.900151 6.140917 7.484352 8.489168 8.322284 41 H 2.145849 1.081634 2.146145 3.402918 3.867540 42 H 3.907944 3.404610 2.147412 1.083161 2.162393 43 H 3.409999 3.868919 3.377574 2.162382 1.083405 44 H 2.750471 3.990010 4.925172 4.984077 4.055946 45 H 3.461286 4.469485 5.690282 6.121081 5.430046 46 H 3.332324 3.678514 4.771456 5.477214 5.249464 47 H 4.010699 4.743372 5.667667 5.991301 5.427208 48 H 2.669002 3.205833 3.957370 4.272309 3.877518 31 32 33 34 35 31 C 0.000000 32 H 6.408815 0.000000 33 H 2.986015 4.162199 0.000000 34 H 4.435194 5.011854 4.928158 0.000000 35 H 2.823109 7.125914 4.723322 3.494290 0.000000 36 H 7.844727 8.822775 8.540727 5.240397 5.211928 37 H 9.100683 8.398223 9.218151 5.625483 6.805907 38 H 10.991434 9.119112 10.834779 7.001865 8.928471 39 H 9.424845 7.398627 9.454618 4.997531 8.072536 40 H 7.125968 6.511327 7.555413 2.754981 5.623586 41 H 3.366935 5.160180 4.110154 3.168544 4.522104 42 H 3.386796 7.810914 4.654752 6.930152 6.062324 43 H 2.135484 7.896238 3.966768 6.556845 4.571378 44 H 2.819282 5.160294 2.701211 3.632146 2.565194 45 H 4.112953 4.601932 3.798868 2.537969 3.069153 46 H 4.259541 7.385767 6.174151 2.652068 3.061313 47 H 4.433950 8.584122 6.759016 3.894416 2.513351 48 H 3.078183 7.835026 5.639104 3.746493 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.336461 0.000000 38 H 4.726933 2.457858 0.000000 39 H 6.291362 4.956933 4.302698 0.000000 40 H 4.746976 4.297657 4.956359 2.472542 0.000000 41 H 8.220771 8.792327 10.068586 7.338020 5.459253 42 H 11.094719 12.212321 13.880585 11.576040 9.510783 43 H 9.717435 11.122470 13.085554 11.531774 9.240057 44 H 5.987408 7.001032 8.946746 8.242914 6.075765 45 H 4.834340 5.445906 7.241159 6.599150 4.560035 46 H 5.817970 6.900111 8.476694 6.381332 4.041103 47 H 5.393547 7.007524 8.908207 7.555163 5.156997 48 H 6.714575 8.126112 9.937328 8.086527 5.700617 41 42 43 44 45 41 H 0.000000 42 H 4.287741 0.000000 43 H 4.950530 2.519008 0.000000 44 H 4.472625 5.980941 4.535882 0.000000 45 H 4.538797 7.176205 6.086153 1.772211 0.000000 46 H 3.517982 6.437322 6.084052 4.762112 4.409564 47 H 4.912091 6.911040 6.007880 4.909409 4.851865 48 H 3.563573 5.173783 4.576024 4.425021 4.755248 46 47 48 46 H 0.000000 47 H 1.776103 0.000000 48 H 1.774416 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320354 0.0729831 0.0655376 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5196595518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4772049261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000054 -0.000045 0.000060 Rot= 1.000000 0.000002 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3671 3571. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 6 cycles NFock= 6 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 0.000004150 -0.000000129 0.000000492 2 9 0.000003144 -0.000003991 0.000000257 3 9 0.000002839 0.000000147 -0.000003001 4 8 0.000001192 0.000002210 0.000007658 5 7 -0.000021093 0.000003488 -0.000010242 6 7 0.000014203 -0.000000359 -0.000002111 7 7 0.000009835 -0.000014253 0.000006126 8 7 -0.000000078 0.000000705 0.000009385 9 7 0.000020932 -0.000015741 0.000013539 10 6 0.000008209 0.000004063 0.000008600 11 6 -0.000000654 0.000001168 -0.000000907 12 6 -0.000005816 -0.000018961 -0.000004302 13 6 0.000004660 0.000004646 -0.000009018 14 6 -0.000000167 -0.000002711 0.000006520 15 6 0.000004995 0.000004399 -0.000002434 16 6 -0.000004405 0.000009525 -0.000004925 17 6 0.000001326 0.000001591 0.000002671 18 6 -0.000004944 -0.000006782 0.000002466 19 6 -0.000013284 0.000004048 -0.000003901 20 6 0.000002649 -0.000002088 0.000002933 21 6 0.000002124 -0.000001222 -0.000000277 22 6 -0.000001752 0.000000887 -0.000001904 23 6 -0.000009208 0.000005164 -0.000015153 24 6 0.000002535 -0.000001180 -0.000003424 25 6 -0.000003527 -0.000000094 0.000001545 26 6 -0.000005545 -0.000002968 0.000003301 27 6 0.000002799 0.000000266 -0.000000978 28 6 -0.000007443 0.000000479 0.000004147 29 6 0.000000289 -0.000000324 -0.000002892 30 6 0.000000407 0.000000521 0.000002567 31 6 0.000002341 0.000009653 0.000007397 32 1 0.000002142 -0.000001712 -0.000000893 33 1 -0.000007447 0.000001631 -0.000002701 34 1 -0.000002226 0.000002310 -0.000005106 35 1 -0.000004433 0.000007385 -0.000001531 36 1 0.000001981 0.000002766 -0.000003389 37 1 -0.000000741 -0.000000361 0.000003389 38 1 0.000000346 -0.000001329 0.000002268 39 1 0.000001234 -0.000003988 -0.000003190 40 1 0.000001480 -0.000003003 -0.000001069 41 1 -0.000001537 0.000000355 -0.000002139 42 1 -0.000002551 0.000001914 -0.000000275 43 1 0.000000690 0.000001765 -0.000001248 44 1 0.000004929 0.000007737 0.000000386 45 1 0.000005890 0.000000538 0.000003126 46 1 -0.000004685 0.000003606 0.000000043 47 1 -0.000003611 0.000000192 0.000000677 48 1 -0.000002170 -0.000001961 -0.000002481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021093 RMS 0.000005658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028906 RMS 0.000003942 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 7.86D-09 DEPred=-6.78D-11 R=-1.16D+02 Trust test=-1.16D+02 RLast= 6.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00088 0.00229 0.00397 Eigenvalues --- 0.00544 0.00733 0.00787 0.00953 0.01159 Eigenvalues --- 0.01259 0.01566 0.01601 0.01872 0.01918 Eigenvalues --- 0.01969 0.02039 0.02115 0.02137 0.02151 Eigenvalues --- 0.02161 0.02190 0.02202 0.02229 0.02239 Eigenvalues --- 0.02291 0.02356 0.02369 0.02393 0.02455 Eigenvalues --- 0.02558 0.02865 0.03048 0.03485 0.03797 Eigenvalues --- 0.04340 0.04625 0.04689 0.04970 0.05322 Eigenvalues --- 0.05396 0.05505 0.05799 0.06411 0.06587 Eigenvalues --- 0.07052 0.07445 0.07805 0.08865 0.10150 Eigenvalues --- 0.10900 0.12822 0.13365 0.14087 0.14178 Eigenvalues --- 0.14960 0.15351 0.15408 0.15617 0.15795 Eigenvalues --- 0.15905 0.15956 0.15998 0.16162 0.17082 Eigenvalues --- 0.17734 0.18348 0.19026 0.20461 0.20523 Eigenvalues --- 0.21389 0.21683 0.21760 0.22389 0.22634 Eigenvalues --- 0.22822 0.23069 0.23358 0.23701 0.24156 Eigenvalues --- 0.24605 0.24894 0.25430 0.25558 0.26197 Eigenvalues --- 0.27020 0.27386 0.28899 0.29582 0.30206 Eigenvalues --- 0.30776 0.32282 0.32680 0.33503 0.34175 Eigenvalues --- 0.34492 0.34587 0.34736 0.34954 0.35222 Eigenvalues --- 0.35349 0.35466 0.35514 0.35541 0.35572 Eigenvalues --- 0.35604 0.35735 0.36133 0.36585 0.36885 Eigenvalues --- 0.37398 0.37640 0.37819 0.39561 0.40192 Eigenvalues --- 0.41732 0.42700 0.42910 0.43638 0.43826 Eigenvalues --- 0.45462 0.45849 0.46514 0.46637 0.46785 Eigenvalues --- 0.47976 0.48270 0.48929 0.49058 0.50050 Eigenvalues --- 0.51550 0.52574 0.53084 0.54253 0.59506 Eigenvalues --- 0.61778 0.64743 1.25937 Eigenvalue 1 is 2.62D-08 Eigenvector: D75 D76 D73 D74 D54 1 0.40793 0.38265 0.27362 0.24834 0.14643 D106 D60 D57 D55 D61 1 -0.13720 0.13708 0.13400 0.13138 0.12203 Eigenvalue 2 is 4.64D-08 Eigenvector: D65 D67 D63 D66 D68 1 -0.38967 -0.34008 -0.33810 -0.32141 -0.27182 D64 D19 D18 D17 D13 1 -0.26984 -0.19714 -0.19670 -0.16976 0.14387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-6.25662670D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00385 0.52081 0.05054 0.42942 -0.00463 Iteration 1 RMS(Cart)= 0.00018264 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 3.27612 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54047 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84048 -0.00001 -0.00001 0.00000 -0.00001 1.84047 R7 2.55539 0.00002 0.00003 0.00000 0.00004 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 -0.00001 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 -0.00001 2.49442 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49652 0.00001 0.00001 0.00000 0.00001 2.49653 R13 2.46182 0.00001 0.00002 0.00000 0.00002 2.46184 R14 2.60709 0.00001 0.00001 0.00000 0.00001 2.60710 R15 2.19161 0.00003 0.00002 0.00000 0.00002 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04182 0.00001 0.00002 0.00000 0.00002 2.04184 R18 2.93587 -0.00001 -0.00004 0.00000 -0.00004 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88417 0.00000 -0.00002 0.00000 -0.00003 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00001 0.00001 0.00000 0.00001 2.84674 R25 2.06393 0.00001 0.00002 0.00000 0.00002 2.06395 R26 2.06357 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04046 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78680 0.00001 0.00001 0.00000 0.00002 2.78682 R32 2.71280 0.00002 0.00004 0.00000 0.00005 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00001 0.00000 0.00001 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00000 0.00000 0.00001 2.61944 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00001 0.00001 0.00000 0.00001 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11197 0.00000 -0.00002 0.00000 -0.00003 2.11194 A5 2.25648 0.00001 0.00003 0.00000 0.00003 2.25652 A6 1.78806 0.00001 0.00001 0.00000 0.00001 1.78807 A7 1.78560 0.00001 0.00002 0.00000 0.00002 1.78562 A8 1.95792 0.00000 0.00001 0.00000 0.00001 1.95793 A9 2.00930 -0.00001 -0.00001 0.00000 -0.00001 2.00928 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 -0.00001 -0.00001 0.00000 -0.00001 1.92898 A13 2.14436 0.00000 -0.00003 0.00000 -0.00003 2.14433 A14 2.20981 0.00001 0.00004 0.00000 0.00004 2.20985 A15 1.95458 0.00000 -0.00001 0.00000 -0.00001 1.95457 A16 1.90159 0.00000 -0.00006 0.00000 -0.00006 1.90153 A17 1.85951 0.00000 -0.00004 0.00000 -0.00004 1.85947 A18 1.93085 0.00001 0.00006 0.00000 0.00006 1.93092 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89735 0.00000 0.00004 0.00000 0.00004 1.89739 A21 1.91403 0.00000 -0.00004 0.00000 -0.00004 1.91400 A22 1.92940 0.00000 0.00001 0.00000 0.00000 1.92940 A23 1.86920 0.00000 0.00003 0.00000 0.00003 1.86923 A24 1.91530 0.00000 -0.00002 0.00000 -0.00002 1.91527 A25 1.90792 0.00000 0.00001 0.00000 0.00002 1.90793 A26 1.92740 0.00000 0.00001 0.00000 0.00001 1.92741 A27 1.94383 0.00000 -0.00002 0.00000 -0.00002 1.94381 A28 1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91492 0.00000 0.00001 0.00000 0.00002 1.91494 A31 1.90246 0.00000 0.00001 0.00000 0.00001 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92243 0.00000 -0.00002 0.00000 -0.00002 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92861 0.00001 0.00004 0.00000 0.00004 1.92865 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89104 0.00000 -0.00001 0.00000 -0.00001 1.89103 A39 1.98468 -0.00001 -0.00001 0.00000 -0.00001 1.98467 A40 2.14568 -0.00001 -0.00002 0.00000 -0.00002 2.14566 A41 2.15273 0.00001 0.00003 0.00000 0.00003 2.15276 A42 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24690 0.00000 0.00000 0.00000 0.00001 2.24691 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08171 0.00001 0.00001 0.00000 0.00001 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 0.00000 2.20847 A48 2.11349 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10005 0.00000 0.00002 0.00000 0.00002 2.10007 A53 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09189 0.00000 -0.00002 0.00000 -0.00002 2.09187 A58 2.09323 0.00000 0.00000 0.00000 0.00001 2.09324 A59 2.09805 0.00000 0.00001 0.00000 0.00001 2.09806 A60 2.08825 0.00000 -0.00002 0.00000 -0.00002 2.08823 A61 2.09525 0.00000 0.00001 0.00000 0.00001 2.09526 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10623 0.00000 0.00001 0.00000 0.00001 2.10624 A64 2.08503 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09191 0.00000 -0.00002 0.00000 -0.00003 2.09188 A66 2.09898 0.00001 0.00002 0.00000 0.00002 2.09900 A67 2.13988 -0.00001 -0.00002 0.00000 -0.00002 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 -0.00001 0.00000 -0.00001 2.09308 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 -0.00001 0.00000 -0.00001 2.07595 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06227 0.00000 -0.00001 0.00000 -0.00001 2.06227 A76 2.10200 0.00000 0.00002 0.00000 0.00002 2.10202 A77 2.11891 0.00000 -0.00001 0.00000 -0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11855 0.00000 -0.00002 0.00000 -0.00002 2.11852 A80 2.08312 0.00000 0.00002 0.00000 0.00002 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05154 0.00000 0.00001 0.00000 0.00001 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14112 0.00001 0.00007 -0.00001 0.00006 3.14118 A85 3.14222 0.00000 0.00002 0.00000 0.00002 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12791 0.00000 -0.00005 0.00000 -0.00004 3.12787 D3 0.00815 0.00000 -0.00002 0.00000 -0.00001 0.00814 D4 -3.11270 0.00000 -0.00002 0.00000 -0.00001 -3.11271 D5 1.25627 0.00000 0.00001 0.00000 0.00001 1.25628 D6 -0.85782 0.00000 0.00006 0.00001 0.00006 -0.85776 D7 -2.95839 0.00000 0.00002 0.00001 0.00003 -2.95836 D8 0.00529 0.00000 0.00003 0.00000 0.00003 0.00532 D9 3.08620 0.00000 -0.00006 0.00000 -0.00006 3.08614 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14116 0.00000 0.00003 0.00000 0.00003 -3.14113 D12 -3.08086 0.00000 0.00010 0.00001 0.00011 -3.08075 D13 0.06764 0.00000 0.00013 0.00001 0.00014 0.06778 D14 -1.58736 0.00000 0.00007 0.00000 0.00007 -1.58729 D15 2.55409 0.00000 0.00004 0.00000 0.00005 2.55414 D16 0.51001 0.00000 0.00005 0.00000 0.00005 0.51007 D17 1.48035 0.00000 -0.00003 -0.00001 -0.00004 1.48030 D18 -0.66139 0.00000 -0.00006 -0.00001 -0.00007 -0.66146 D19 -2.70546 0.00000 -0.00005 -0.00001 -0.00006 -2.70553 D20 -0.00260 0.00000 -0.00005 -0.00001 -0.00005 -0.00265 D21 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13202 D22 -0.00110 0.00000 0.00005 0.00001 0.00006 -0.00104 D23 -3.13559 0.00000 0.00001 0.00000 0.00001 -3.13558 D24 0.00449 0.00000 -0.00003 0.00000 -0.00003 0.00445 D25 3.13886 0.00000 -0.00006 0.00000 -0.00007 3.13879 D26 -0.00838 0.00000 0.00002 0.00000 0.00002 -0.00836 D27 -3.13611 0.00000 0.00007 0.00000 0.00006 -3.13605 D28 0.01507 0.00000 -0.00003 0.00000 -0.00003 0.01504 D29 -3.13662 0.00000 0.00002 0.00000 0.00002 -3.13660 D30 0.94782 0.00000 0.00009 0.00001 0.00010 0.94792 D31 3.07040 0.00000 0.00006 0.00000 0.00006 3.07046 D32 -1.09657 0.00000 0.00006 0.00001 0.00007 -1.09650 D33 3.07285 0.00000 0.00005 0.00001 0.00005 3.07291 D34 -1.08775 0.00000 0.00002 0.00000 0.00002 -1.08773 D35 1.02846 0.00000 0.00002 0.00000 0.00003 1.02849 D36 -1.11518 0.00000 0.00014 0.00001 0.00015 -1.11503 D37 1.00740 0.00000 0.00011 0.00000 0.00011 1.00751 D38 3.12361 0.00000 0.00011 0.00001 0.00012 3.12373 D39 -1.04024 0.00000 0.00002 0.00000 0.00001 -1.04022 D40 1.09151 0.00000 0.00003 -0.00001 0.00002 1.09153 D41 -3.12864 0.00000 0.00002 0.00000 0.00002 -3.12862 D42 3.12961 0.00000 0.00007 0.00000 0.00007 3.12968 D43 -1.02184 0.00000 0.00009 0.00000 0.00008 -1.02175 D44 1.04121 0.00000 0.00008 0.00000 0.00008 1.04129 D45 1.02516 0.00000 0.00006 0.00000 0.00006 1.02522 D46 -3.12628 0.00000 0.00008 -0.00001 0.00007 -3.12621 D47 -1.06324 0.00000 0.00007 -0.00001 0.00007 -1.06317 D48 -0.02975 0.00000 0.00001 0.00000 0.00001 -0.02974 D49 -3.13894 0.00000 0.00006 0.00000 0.00006 -3.13887 D50 2.04274 0.00000 -0.00001 0.00000 -0.00001 2.04273 D51 -1.06645 0.00000 0.00004 0.00001 0.00005 -1.06640 D52 -2.13159 0.00000 -0.00002 0.00000 -0.00002 -2.13162 D53 1.04241 0.00000 0.00003 0.00001 0.00003 1.04244 D54 1.00614 0.00000 -0.00001 0.00000 0.00000 1.00614 D55 3.10290 0.00000 -0.00003 0.00000 -0.00003 3.10288 D56 -1.08932 0.00000 -0.00002 0.00000 -0.00002 -1.08934 D57 -1.13240 0.00000 -0.00002 0.00001 -0.00001 -1.13241 D58 0.96437 0.00000 -0.00004 0.00001 -0.00003 0.96433 D59 3.05533 0.00000 -0.00003 0.00001 -0.00002 3.05530 D60 3.08411 0.00000 -0.00003 0.00000 -0.00003 3.08407 D61 -1.10232 0.00000 -0.00006 0.00000 -0.00005 -1.10237 D62 0.98864 0.00000 -0.00004 0.00000 -0.00004 0.98860 D63 2.36914 0.00000 -0.00001 -0.00003 -0.00004 2.36910 D64 -0.78757 0.00000 -0.00006 -0.00003 -0.00009 -0.78766 D65 -1.76537 0.00000 -0.00002 -0.00004 -0.00005 -1.76543 D66 1.36109 0.00000 -0.00007 -0.00003 -0.00010 1.36099 D67 0.30912 0.00000 0.00000 -0.00003 -0.00003 0.30909 D68 -2.84760 0.00000 -0.00005 -0.00002 -0.00007 -2.84768 D69 -0.01468 0.00000 0.00003 0.00000 0.00003 -0.01465 D70 3.13788 0.00000 -0.00003 0.00000 -0.00003 3.13785 D71 3.10409 0.00000 0.00003 0.00000 0.00003 3.10412 D72 -0.02654 0.00000 -0.00003 0.00000 -0.00003 -0.02657 D73 2.83240 0.00000 -0.00021 0.00002 -0.00019 2.83221 D74 -0.30718 0.00000 -0.00020 0.00002 -0.00018 -0.30737 D75 -0.32065 0.00000 -0.00015 0.00002 -0.00013 -0.32078 D76 2.82295 0.00000 -0.00014 0.00002 -0.00012 2.82282 D77 3.13209 0.00000 0.00001 0.00000 0.00001 3.13210 D78 -0.02836 0.00000 0.00001 0.00000 0.00002 -0.02834 D79 -0.01150 0.00000 0.00000 0.00000 0.00001 -0.01149 D80 3.11124 0.00000 0.00001 0.00000 0.00001 3.11125 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00036 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13997 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11570 0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13832 0.00000 0.00005 0.00000 0.00005 3.13837 D90 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D91 0.00645 0.00000 0.00004 0.00000 0.00004 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14126 0.00000 -0.00004 0.00000 -0.00004 3.14122 D94 0.00262 0.00000 -0.00001 0.00000 -0.00001 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14025 0.00000 0.00002 0.00000 0.00003 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13539 0.00000 0.00001 0.00000 0.00001 -3.13538 D99 3.13860 0.00000 -0.00003 0.00000 -0.00003 3.13857 D100 0.00325 0.00000 -0.00002 0.00000 -0.00002 0.00323 D101 -3.10929 0.00000 0.00000 0.00001 0.00001 -3.10928 D102 0.02667 0.00000 0.00002 0.00000 0.00002 0.02670 D103 0.00164 0.00000 -0.00004 0.00000 -0.00005 0.00159 D104 3.13760 0.00000 -0.00003 0.00000 -0.00003 3.13757 D105 -0.02262 0.00000 -0.00008 0.00000 -0.00008 -0.02271 D106 3.10816 0.00000 0.00002 -0.00001 0.00001 3.10817 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00199 0.00000 0.00007 0.00000 0.00007 -0.00192 D109 3.13945 0.00000 -0.00001 0.00000 -0.00002 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00353 0.00000 -0.00003 0.00000 -0.00003 0.00350 D112 -3.13614 0.00000 -0.00002 0.00000 -0.00001 -3.13615 D113 -3.14061 0.00000 0.00004 0.00000 0.00004 -3.14057 D114 0.00027 0.00000 0.00004 0.00000 0.00004 0.00031 D115 -0.00095 0.00000 0.00003 0.00000 0.00003 -0.00092 D116 3.13993 0.00000 0.00002 0.00000 0.00002 3.13995 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14117 0.00000 0.00001 0.00000 0.00001 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00030 0.00000 0.00002 0.00000 0.00002 0.00031 D121 3.13183 0.00000 0.00005 0.00000 0.00005 3.13188 D122 0.00086 0.00000 -0.00004 0.00000 -0.00005 0.00082 D123 -0.00874 0.00000 0.00004 0.00000 0.00004 -0.00870 D124 -3.13970 0.00000 -0.00006 0.00000 -0.00006 -3.13976 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000861 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-7.829924D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992615 7.927689 6.675719 2 9 0 -2.010700 10.811503 2.836227 3 9 0 2.407188 9.474629 -0.004167 4 8 0 1.072921 8.393818 4.466391 5 7 0 1.118774 11.166289 5.086165 6 7 0 2.147980 10.902842 5.922806 7 7 0 2.708297 12.540792 4.467677 8 7 0 -0.510849 7.358521 6.485690 9 7 0 3.788346 4.283040 11.980784 10 6 0 3.072158 11.751616 5.513099 11 6 0 1.473259 12.138042 4.227275 12 6 0 -0.104795 10.395555 5.143712 13 6 0 -0.064928 9.168890 4.191187 14 6 0 -1.364995 8.318338 4.370713 15 6 0 -1.372409 7.102773 3.432568 16 6 0 -1.498525 7.858774 5.799105 17 6 0 -2.208920 7.236743 8.039778 18 6 0 -0.890524 7.008278 7.764955 19 6 0 2.997327 4.745812 11.270025 20 6 0 0.110095 6.430797 8.681513 21 6 0 -0.108059 6.400842 10.064236 22 6 0 0.832899 5.846091 10.916722 23 6 0 2.017510 5.318091 10.390630 24 6 0 2.251332 5.350668 9.011658 25 6 0 1.301001 5.904239 8.167955 26 6 0 0.060032 9.653231 2.749262 27 6 0 1.185296 9.327915 1.994041 28 6 0 1.309314 9.803228 0.698696 29 6 0 0.347750 10.603617 0.104555 30 6 0 -0.780520 10.934461 0.846678 31 6 0 -0.902825 10.458327 2.140715 32 1 0 4.040877 11.807756 5.989026 33 1 0 0.809267 12.516238 3.463369 34 1 0 0.910281 7.951776 5.318856 35 1 0 -2.220229 8.955211 4.134381 36 1 0 -2.757257 7.023260 8.945110 37 1 0 -1.011124 6.828689 10.485468 38 1 0 0.658511 5.828317 11.986333 39 1 0 3.170260 4.942086 8.607122 40 1 0 1.476042 5.926011 7.098839 41 1 0 1.959725 8.708926 2.426524 42 1 0 0.479607 10.958101 -0.910430 43 1 0 -1.564759 11.557472 0.433650 44 1 0 -0.944837 11.045881 4.897791 45 1 0 -0.212286 10.060410 6.175700 46 1 0 -0.492011 6.482629 3.613559 47 1 0 -2.267966 6.499881 3.599388 48 1 0 -1.364279 7.424914 2.388903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901249 0.000000 3 F 8.727644 5.419668 0.000000 4 O 4.650482 4.243978 4.788978 0.000000 5 N 5.469802 3.870620 5.516629 2.841270 0.000000 6 N 5.986997 5.179762 6.102130 3.093881 1.352272 7 N 7.658758 5.284033 5.430415 4.457785 2.190518 8 N 2.553277 5.243206 7.423685 2.767261 4.371891 9 N 9.349258 12.644078 13.133897 8.985440 10.101560 10 C 7.263303 5.821074 6.005587 4.045658 2.083408 11 C 6.608024 3.979031 5.086363 3.773150 1.344491 12 C 4.095963 3.021585 5.801623 2.419242 1.447226 13 C 4.035447 2.884462 4.879121 1.403985 2.488320 14 C 2.848650 2.997908 5.891175 2.440960 3.846011 15 C 3.718008 3.810212 5.632246 2.952156 5.045051 16 C 1.733639 4.214211 7.179383 2.945290 4.277638 17 C 1.718208 6.316260 9.540525 4.987824 5.936220 18 C 2.539791 6.325478 8.793011 4.081098 5.338750 19 C 8.192155 11.532645 12.239991 7.956175 9.109973 20 C 3.986314 7.606295 9.485915 4.748445 6.030658 21 C 4.704676 8.678600 10.823464 6.058262 6.999700 22 C 6.078957 9.901302 11.615098 6.939401 7.898204 23 C 6.761059 10.172171 11.201806 6.741584 7.946477 24 C 6.292585 9.280172 9.915465 5.595432 7.107294 25 C 4.975566 7.967178 8.986374 4.466721 6.100804 26 C 5.264334 2.374255 3.622487 2.358092 2.978489 27 C 6.429128 3.622803 2.346781 2.645313 3.597954 28 C 7.599279 4.075310 1.344366 4.029621 4.598274 29 C 7.842119 3.614904 2.351110 4.943147 5.072229 30 C 6.921832 2.342384 3.607843 4.795042 4.651269 31 C 5.598001 1.354938 4.065017 3.684364 3.641942 32 H 8.062039 6.895959 6.635570 4.773066 3.124952 33 H 6.769659 3.354347 4.881449 4.250872 2.133453 34 H 4.132100 4.782636 5.735362 0.973934 3.229660 35 H 2.847943 2.274847 6.229796 3.357116 4.116273 36 H 2.454286 7.226796 10.619334 6.050423 6.861469 37 H 4.432640 8.681754 11.345408 6.559128 7.245944 38 H 6.777958 10.755523 12.654073 7.956322 8.736024 39 H 7.115137 9.726029 9.761174 5.784370 7.439519 40 H 4.914737 7.361743 7.994524 3.630752 5.624857 41 H 6.572036 4.511425 2.587428 2.246502 3.717461 42 H 8.876338 4.501173 2.595683 5.986466 6.034155 43 H 7.360539 2.554939 4.506249 5.764466 5.385190 44 H 4.132498 2.332604 6.142809 3.360192 2.075686 45 H 3.539597 3.866590 6.737621 2.711277 2.044939 46 H 4.209281 4.652936 5.517731 2.613231 5.167191 47 H 3.468078 4.386192 6.609977 3.937032 5.954484 48 H 4.613140 3.476629 4.914476 3.345845 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466366 6.425823 0.000000 9 N 9.122044 11.216227 7.624810 0.000000 10 C 1.319993 1.359448 5.751795 9.905731 0.000000 11 C 2.203586 1.321106 5.646321 11.277305 2.087857 12 C 2.437073 3.601743 3.345049 9.963180 3.473957 13 C 3.301826 4.374579 2.956523 9.969809 4.273082 14 C 4.629217 5.867727 2.474660 10.037617 5.725449 15 C 5.747604 6.877184 3.182648 10.375755 6.759772 16 C 4.751700 6.433610 1.302749 8.885384 6.010587 17 C 6.074902 8.066713 2.305095 7.760354 7.393102 18 C 5.271969 7.377823 1.379617 6.862359 6.578218 19 C 8.198973 10.349743 6.482547 1.159762 9.068025 20 C 5.635834 7.863784 2.463307 5.387725 6.864676 21 C 6.519905 8.772247 3.726310 4.831171 7.710863 22 C 7.227681 9.482949 4.871052 3.508565 8.311958 23 C 7.153176 9.366214 5.079814 2.595339 8.142041 24 C 6.354394 8.517890 4.247545 3.509694 7.340695 25 C 5.544736 7.727637 2.868406 4.832478 6.661612 26 C 3.999055 4.278349 4.421820 11.311953 4.595097 27 C 4.340778 4.331396 5.189444 11.487457 4.671011 28 C 5.404057 4.863808 6.540557 12.802484 5.484734 29 C 6.097738 5.325567 7.210182 13.886404 6.163817 30 C 5.860391 5.278615 6.682703 13.750791 6.106255 31 C 4.879469 4.774056 5.351752 12.528696 5.370852 32 H 2.099122 2.151189 6.384401 9.622177 1.080776 33 H 3.231722 2.148383 6.122023 12.215024 3.147493 34 H 3.256600 5.001643 1.932114 8.131678 4.376096 35 H 5.106171 6.103921 3.316632 10.931524 6.142484 36 H 6.945994 8.964533 3.347760 7.718099 8.253371 37 H 6.884515 9.092635 4.065615 5.634822 8.101410 38 H 8.045849 10.285385 5.828036 3.490527 9.100216 39 H 6.616738 8.665376 4.887760 3.492559 7.480127 40 H 5.157849 7.224735 2.525030 5.646193 6.244984 41 H 4.131912 4.405662 4.940056 10.687199 4.474640 42 H 7.034177 6.032911 8.284960 14.889178 6.972282 43 H 6.659115 5.958129 7.441042 14.659789 6.880370 44 H 3.261386 3.970535 4.038117 10.876941 4.124672 45 H 2.518830 4.195169 2.735952 9.114936 3.753237 46 H 5.642735 6.904551 3.002779 9.652467 6.638808 47 H 6.654692 7.874625 3.486469 10.575496 7.730455 48 H 6.076218 6.861442 4.185262 11.332480 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344126 1.553577 0.000000 14 C 4.760924 2.549600 1.563919 0.000000 15 C 5.838092 3.921387 2.560049 1.535503 0.000000 16 C 5.441900 2.967706 2.521310 1.506431 2.487557 17 C 7.219165 4.774162 4.810566 3.917154 4.684451 18 C 6.664618 4.354530 4.256956 3.669095 4.360128 19 C 10.323186 8.892383 8.891062 8.910292 9.277694 20 C 7.366892 5.318037 5.262206 4.931704 5.495525 21 C 8.335835 6.337925 6.492816 6.137825 6.787512 22 C 9.205836 7.409760 7.555125 7.334370 7.902860 23 C 9.208414 7.603615 7.589354 7.528760 7.943001 24 C 8.340513 6.779618 6.571212 6.589633 6.879507 25 C 7.376919 5.594124 5.323382 5.230149 5.568438 26 C 3.218077 2.512291 1.526220 2.538059 3.003936 27 C 3.600982 3.567159 2.532943 3.629297 3.682726 28 C 4.234277 4.701992 3.806365 4.779177 4.685952 29 C 4.540710 5.063713 4.350782 5.133819 5.127429 30 C 4.237518 4.383095 3.849032 4.427700 4.660364 31 C 3.580635 3.107859 2.563036 3.125067 3.626174 32 H 3.131377 4.460434 5.201295 6.634638 7.614198 33 H 1.080495 2.855934 3.535346 4.813839 5.836631 34 H 4.362718 2.652001 1.924587 2.492032 3.080513 35 H 4.876566 2.751073 2.166612 1.092193 2.154731 36 H 8.143478 5.732238 5.869596 4.953861 5.684387 37 H 8.574752 6.486780 6.781578 6.303532 7.067464 38 H 10.033914 8.262189 8.511587 8.263925 8.883455 39 H 8.593291 7.243033 6.916126 7.065040 7.216677 40 H 6.843626 5.128196 4.620097 4.608405 4.789571 41 H 3.903612 3.806583 2.724852 3.871200 3.833401 42 H 5.364291 6.108242 5.433626 6.185578 6.095502 43 H 4.894712 5.066186 4.698287 5.102192 5.373533 44 H 2.736713 1.090446 2.190120 2.809597 4.228215 45 H 3.309679 1.090356 2.180554 2.760712 4.197413 46 H 6.018524 4.219277 2.780657 2.169150 1.091988 47 H 6.795577 4.715986 3.511013 2.171885 1.092397 48 H 5.800414 4.242639 2.824534 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613943 5.702601 0.000000 20 C 3.596534 2.537558 1.474720 4.227964 0.000000 21 C 4.717023 3.034926 2.503582 3.719741 1.400147 22 C 5.972976 4.411732 3.775513 2.453607 2.420844 23 C 6.316619 5.202926 4.267032 1.435577 2.792387 24 C 5.538278 4.939198 3.764731 2.454095 2.420862 25 C 4.155599 3.756533 2.486783 3.720526 1.399736 26 C 3.866616 6.243165 5.749479 10.262255 6.751162 27 C 4.882600 7.241866 6.556919 10.503476 7.366928 28 C 6.138325 8.535590 7.910945 11.839757 8.748530 29 C 6.585651 8.991116 8.552281 12.884171 9.541127 30 C 5.873832 8.213046 7.955474 12.697152 9.080794 31 C 4.527290 6.847148 6.598111 11.453747 7.747841 32 H 6.805550 8.009975 7.106872 8.879696 7.184164 33 H 5.698555 7.610915 7.192396 11.229915 8.046766 34 H 2.457974 4.200488 3.180643 7.074630 3.776392 35 H 2.119985 4.266777 4.328941 9.790779 5.699077 36 H 3.489963 1.079757 2.208548 6.611145 2.939763 37 H 4.822928 2.753657 2.729100 4.584930 2.160950 38 H 6.859837 5.077512 4.648855 2.674878 3.403760 39 H 6.179773 5.875620 4.633396 2.675721 3.403881 40 H 3.777954 4.022726 2.686195 4.594124 2.150692 41 H 4.904748 7.145176 6.286093 9.746302 6.909116 42 H 7.650927 10.058971 9.630195 13.903055 10.613123 43 H 6.517121 8.771364 8.654352 13.588171 9.854703 44 H 3.358063 5.097010 4.952355 9.789632 6.060398 45 H 2.577486 3.928667 3.507313 8.031109 4.422343 46 H 2.771905 4.807065 4.203476 8.591478 5.103859 47 H 2.697663 4.501501 4.416759 9.467775 5.611412 48 H 3.440311 5.716749 5.412944 10.250636 6.539036 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414114 2.788946 2.407746 1.386148 0.000000 26 C 8.007193 9.044283 9.000870 7.907683 6.705011 27 C 8.681508 9.584442 9.342054 8.136453 7.060606 28 C 10.064717 10.967860 10.702877 9.477237 8.425676 29 C 10.819720 11.822537 11.684529 10.514446 9.381432 30 C 10.294138 11.397386 11.421891 10.345906 9.123429 31 C 8.937395 10.064977 10.149457 9.123965 7.869192 32 H 7.940764 8.373456 8.098388 7.350698 6.863393 33 H 9.044943 10.002194 10.062808 9.176516 8.129788 34 H 5.095199 5.981305 5.821095 4.711791 3.530218 35 H 6.793324 8.061536 8.386163 7.534947 6.162565 36 H 2.942465 4.261713 5.272146 5.280905 4.280845 37 H 1.084442 2.133518 3.385782 3.873020 3.401675 38 H 2.147061 1.083879 2.157191 3.407920 3.872799 39 H 3.872793 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872499 3.390965 2.142655 1.083569 41 H 8.242429 9.030450 8.656101 7.397765 6.423723 42 H 11.897784 12.889492 12.723554 11.533870 10.422729 43 H 11.020935 12.176348 12.284298 11.254741 9.999555 44 H 6.997767 8.150196 8.470794 7.718475 6.494170 45 H 5.340788 6.428856 6.725118 6.024428 4.851069 46 H 6.462612 7.449615 7.320010 6.160093 4.928687 47 H 6.816838 7.974095 8.116829 7.144048 5.827875 48 H 7.844588 8.946730 8.938839 7.825345 6.543211 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393949 1.384266 32 H 5.566433 5.501260 6.282290 7.050967 7.102975 33 H 3.044358 3.530684 3.905623 3.892653 3.446232 34 H 3.196980 3.608848 4.993293 5.876873 5.635209 35 H 2.757785 4.039500 4.998074 5.054825 4.098681 36 H 7.296739 8.317002 9.605653 10.030725 9.208126 37 H 8.305077 9.120018 10.488719 11.129240 10.479351 38 H 10.015570 10.600500 11.984749 12.809244 12.338372 39 H 8.135289 8.179757 9.467683 10.597790 10.570795 40 H 5.900515 6.141372 7.484814 8.489585 8.322629 41 H 2.145857 1.081632 2.146140 3.402918 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750530 3.990068 4.925219 4.984124 4.055974 45 H 3.461276 4.469458 5.690253 6.121072 5.430039 46 H 3.332338 3.678566 4.771538 5.477303 5.249540 47 H 4.010723 4.743409 5.667720 5.991367 5.427283 48 H 2.669066 3.205879 3.957433 4.272405 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408638 0.000000 33 H 2.985912 4.162234 0.000000 34 H 4.435169 5.011820 4.928219 0.000000 35 H 2.823051 7.125881 4.723243 3.494274 0.000000 36 H 7.844641 8.822951 8.540631 5.240486 5.211904 37 H 9.100599 8.398322 9.218021 5.625567 6.805905 38 H 10.991404 9.119309 10.834756 7.001980 8.928481 39 H 9.425145 7.399313 9.455171 4.997843 8.072667 40 H 7.126282 6.511911 7.555946 2.755386 5.623743 41 H 3.366939 5.159977 4.110258 3.168626 4.522106 42 H 3.386794 7.810702 4.654738 6.930186 6.062244 43 H 2.135497 7.896075 3.966665 6.556836 4.571304 44 H 2.819300 5.160290 2.701185 3.632112 2.565214 45 H 4.112942 4.601898 3.798868 2.537848 3.069248 46 H 4.259602 7.385587 6.174166 2.651953 3.061316 47 H 4.434031 8.584021 6.759025 3.894332 2.513392 48 H 3.078333 7.834916 5.639181 3.746443 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726986 2.457849 0.000000 39 H 6.291342 4.956957 4.302715 0.000000 40 H 4.746946 4.297683 4.956359 2.472529 0.000000 41 H 8.220909 8.792486 10.068814 7.338547 5.459771 42 H 11.094680 12.212322 13.880677 11.576522 9.511215 43 H 9.717309 11.122363 13.085513 11.532103 9.240378 44 H 5.987248 7.000802 8.946571 8.243147 6.076046 45 H 4.834334 5.445756 7.241019 6.599293 4.560251 46 H 5.817995 6.900172 8.476743 6.381315 4.041069 47 H 5.393522 7.007558 8.908205 7.555027 5.156849 48 H 6.714579 8.126166 9.937378 8.086577 5.700670 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518973 0.000000 44 H 4.472695 5.980985 4.535922 0.000000 45 H 4.538773 7.176197 6.086175 1.772241 0.000000 46 H 3.518019 6.437419 6.084131 4.762098 4.409459 47 H 4.912114 6.911102 6.007963 4.909443 4.851862 48 H 3.563580 5.173869 4.576161 4.425139 4.755288 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729801 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5130369475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4705824047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000026 0.000049 -0.000058 Rot= 1.000000 -0.000002 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3662 3555. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 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 0.000000050 0.000001057 0.000000746 2 9 0.000000270 0.000001551 0.000001348 3 9 -0.000001256 -0.000000276 -0.000000587 4 8 0.000000140 0.000000869 -0.000001781 5 7 0.000002023 -0.000001239 -0.000000203 6 7 0.000000223 -0.000000089 -0.000000710 7 7 0.000001837 -0.000000309 -0.000000279 8 7 -0.000000321 -0.000000041 0.000000532 9 7 0.000000529 -0.000003417 -0.000001889 10 6 0.000003354 -0.000002166 -0.000000089 11 6 0.000000205 -0.000000961 0.000000580 12 6 0.000000934 0.000001406 0.000000567 13 6 0.000000568 -0.000000275 0.000000684 14 6 -0.000000496 0.000001637 0.000000047 15 6 -0.000002304 0.000000895 0.000000176 16 6 -0.000001078 0.000001593 0.000000652 17 6 0.000000161 0.000001250 0.000000692 18 6 -0.000000149 0.000000028 0.000000145 19 6 -0.000001639 -0.000001655 -0.000001744 20 6 -0.000000310 -0.000000288 -0.000000208 21 6 0.000000064 -0.000000236 0.000000021 22 6 0.000000413 -0.000001430 0.000000046 23 6 0.000000647 -0.000002141 -0.000000957 24 6 -0.000000476 -0.000001629 -0.000001498 25 6 -0.000000103 -0.000001338 -0.000001148 26 6 -0.000000111 0.000001100 -0.000000103 27 6 -0.000001272 0.000000333 0.000000026 28 6 -0.000000752 0.000000393 -0.000000216 29 6 -0.000000952 0.000000828 0.000000457 30 6 -0.000000287 0.000001557 0.000000758 31 6 0.000000372 0.000001048 0.000000475 32 1 0.000002284 -0.000002105 -0.000000607 33 1 0.000002080 -0.000000223 0.000000882 34 1 -0.000000625 -0.000000928 0.000000652 35 1 0.000000105 0.000001371 0.000001037 36 1 0.000000517 0.000001078 0.000001051 37 1 0.000000867 -0.000000216 -0.000000082 38 1 0.000000684 -0.000001354 -0.000000775 39 1 -0.000000966 -0.000001991 -0.000001532 40 1 -0.000000966 -0.000000854 -0.000000714 41 1 -0.000000884 -0.000000490 -0.000000439 42 1 -0.000000740 0.000000980 0.000000331 43 1 -0.000000032 0.000001917 0.000001272 44 1 0.000001199 0.000000187 0.000001198 45 1 0.000000780 0.000000398 0.000000158 46 1 -0.000001464 0.000000707 -0.000000019 47 1 -0.000001479 0.000001910 0.000000453 48 1 -0.000001643 0.000001555 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001283 RMS 0.000000301 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -7.84D-09 DEPred=-7.83D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00215 0.00253 0.00397 Eigenvalues --- 0.00432 0.00792 0.00922 0.01010 0.01172 Eigenvalues --- 0.01536 0.01626 0.01836 0.01928 0.01981 Eigenvalues --- 0.02029 0.02110 0.02133 0.02143 0.02166 Eigenvalues --- 0.02194 0.02200 0.02219 0.02234 0.02252 Eigenvalues --- 0.02293 0.02331 0.02367 0.02461 0.02486 Eigenvalues --- 0.02562 0.03282 0.03565 0.03765 0.04317 Eigenvalues --- 0.04503 0.04629 0.05128 0.05193 0.05328 Eigenvalues --- 0.05582 0.05709 0.06132 0.06220 0.06875 Eigenvalues --- 0.07019 0.07310 0.08161 0.08967 0.10213 Eigenvalues --- 0.10593 0.13199 0.13421 0.13993 0.14544 Eigenvalues --- 0.14671 0.15309 0.15481 0.15526 0.15862 Eigenvalues --- 0.15922 0.15990 0.16015 0.16498 0.16834 Eigenvalues --- 0.17906 0.18453 0.18946 0.20093 0.20488 Eigenvalues --- 0.20955 0.21970 0.22042 0.22292 0.22841 Eigenvalues --- 0.22928 0.23387 0.23922 0.24114 0.24480 Eigenvalues --- 0.24959 0.25084 0.25191 0.25611 0.26675 Eigenvalues --- 0.27731 0.28418 0.29247 0.30189 0.31209 Eigenvalues --- 0.32058 0.32638 0.32795 0.33392 0.34382 Eigenvalues --- 0.34522 0.34561 0.34681 0.34886 0.35099 Eigenvalues --- 0.35311 0.35487 0.35511 0.35534 0.35603 Eigenvalues --- 0.35714 0.35846 0.36092 0.36213 0.37273 Eigenvalues --- 0.37881 0.38065 0.38779 0.40274 0.41529 Eigenvalues --- 0.42527 0.42971 0.43677 0.44168 0.44560 Eigenvalues --- 0.45029 0.45126 0.45825 0.46777 0.46968 Eigenvalues --- 0.47532 0.47909 0.48512 0.49572 0.50401 Eigenvalues --- 0.51664 0.52627 0.54171 0.55055 0.59263 Eigenvalues --- 0.61261 0.65020 1.24612 Eigenvalue 1 is 1.85D-07 Eigenvector: D75 D76 D52 D42 D106 1 -0.35446 -0.31357 0.20881 0.18210 0.18166 D70 D44 D39 D101 D41 1 0.16911 0.16683 0.16581 -0.15919 0.15054 Eigenvalue 2 is 1.08D-06 Eigenvector: D74 D36 D33 D76 D37 1 -0.26246 0.22198 0.19700 -0.17914 0.17510 D73 D17 D13 D39 D66 1 -0.17302 0.16940 -0.16627 -0.16164 0.16023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-4.28188320D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20056 0.00577 0.28316 0.01301 0.49750 Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00001 2.11195 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 -0.00001 -0.00001 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00001 2.12266 A11 2.15123 0.00000 0.00000 -0.00001 0.00000 2.15122 A12 1.92898 0.00000 0.00000 0.00001 0.00001 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00001 0.00001 1.90154 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85946 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 -0.00001 1.89738 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00001 0.00001 1.90794 A26 1.92741 0.00000 0.00000 0.00000 -0.00001 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.24691 0.00000 0.00000 -0.00001 -0.00001 2.24690 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 -0.00001 2.10006 A53 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09323 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14118 0.00000 0.00001 0.00001 0.00002 3.14120 A85 3.14225 0.00000 0.00000 0.00002 0.00002 3.14227 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12787 0.00000 0.00000 0.00001 0.00001 3.12788 D3 0.00814 0.00000 0.00000 0.00001 0.00000 0.00814 D4 -3.11271 0.00000 0.00000 0.00000 -0.00001 -3.11272 D5 1.25628 0.00000 0.00000 -0.00001 -0.00001 1.25627 D6 -0.85776 0.00000 -0.00001 0.00000 -0.00001 -0.85777 D7 -2.95836 0.00000 -0.00001 0.00000 -0.00001 -2.95837 D8 0.00532 0.00000 0.00000 0.00000 -0.00001 0.00531 D9 3.08614 0.00000 0.00000 0.00001 0.00001 3.08615 D10 -0.00647 0.00000 0.00000 0.00001 0.00001 -0.00646 D11 -3.14113 0.00000 0.00000 -0.00002 -0.00002 -3.14114 D12 -3.08075 0.00000 -0.00001 -0.00001 -0.00001 -3.08076 D13 0.06778 0.00000 -0.00001 -0.00003 -0.00004 0.06774 D14 -1.58729 0.00000 0.00000 0.00001 0.00001 -1.58728 D15 2.55414 0.00000 0.00000 0.00001 0.00001 2.55415 D16 0.51007 0.00000 0.00000 0.00001 0.00002 0.51008 D17 1.48030 0.00000 0.00001 0.00003 0.00004 1.48034 D18 -0.66146 0.00000 0.00001 0.00003 0.00004 -0.66142 D19 -2.70553 0.00000 0.00001 0.00003 0.00004 -2.70549 D20 -0.00265 0.00000 0.00001 0.00000 0.00000 -0.00265 D21 3.13202 0.00000 0.00000 0.00000 0.00001 3.13202 D22 -0.00104 0.00000 0.00000 0.00001 0.00000 -0.00104 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00445 0.00000 0.00000 -0.00001 -0.00001 0.00444 D25 3.13879 0.00000 0.00000 0.00002 0.00002 3.13881 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.13605 0.00000 0.00000 -0.00001 -0.00001 -3.13605 D28 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D29 -3.13660 0.00000 0.00000 -0.00001 0.00000 -3.13660 D30 0.94792 0.00000 -0.00001 0.00003 0.00003 0.94795 D31 3.07046 0.00000 0.00000 0.00003 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0.00000 0.00002 0.00003 2.04275 D51 -1.06640 0.00000 0.00000 0.00001 0.00001 -1.06640 D52 -2.13162 0.00000 0.00000 0.00002 0.00003 -2.13159 D53 1.04244 0.00000 0.00000 0.00001 0.00000 1.04245 D54 1.00614 0.00000 0.00000 0.00002 0.00001 1.00615 D55 3.10288 0.00000 0.00000 0.00001 0.00001 3.10289 D56 -1.08934 0.00000 0.00000 0.00002 0.00002 -1.08932 D57 -1.13241 0.00000 -0.00001 0.00001 0.00001 -1.13240 D58 0.96433 0.00000 -0.00001 0.00001 0.00000 0.96434 D59 3.05530 0.00000 -0.00001 0.00002 0.00001 3.05531 D60 3.08407 0.00000 0.00000 0.00001 0.00001 3.08408 D61 -1.10237 0.00000 0.00000 0.00001 0.00000 -1.10237 D62 0.98860 0.00000 0.00000 0.00001 0.00001 0.98861 D63 2.36910 0.00000 0.00003 -0.00001 0.00002 2.36912 D64 -0.78766 0.00000 0.00002 0.00001 0.00003 -0.78763 D65 -1.76543 0.00000 0.00004 -0.00001 0.00003 -1.76540 D66 1.36099 0.00000 0.00003 0.00001 0.00003 1.36103 D67 0.30909 0.00000 0.00003 -0.00001 0.00003 0.30911 D68 -2.84768 0.00000 0.00002 0.00001 0.00003 -2.84764 D69 -0.01465 0.00000 0.00000 -0.00001 0.00000 -0.01465 D70 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D71 3.10412 0.00000 0.00000 0.00001 0.00001 3.10413 D72 -0.02657 0.00000 0.00000 0.00002 0.00002 -0.02655 D73 2.83221 0.00000 -0.00001 -0.00004 -0.00006 2.83216 D74 -0.30737 0.00000 -0.00001 -0.00005 -0.00007 -0.30743 D75 -0.32078 0.00000 -0.00001 -0.00005 -0.00006 -0.32085 D76 2.82282 0.00000 -0.00001 -0.00006 -0.00007 2.82275 D77 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D78 -0.02834 0.00000 0.00000 0.00000 -0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11125 0.00000 0.00000 0.00001 0.00000 3.11125 D81 -3.13573 0.00000 0.00000 0.00001 0.00001 -3.13573 D82 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00034 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D85 0.00727 0.00000 0.00000 0.00002 0.00002 0.00729 D86 3.13913 0.00000 0.00000 0.00002 0.00002 3.13914 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13118 0.00000 0.00000 -0.00001 -0.00001 -3.13119 D93 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14119 D94 0.00261 0.00000 0.00000 -0.00001 -0.00001 0.00259 D95 -0.00429 0.00000 0.00000 -0.00001 -0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.10928 0.00000 -0.00001 -0.00002 -0.00003 -3.10931 D102 0.02670 0.00000 0.00000 -0.00001 -0.00001 0.02668 D103 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00158 D104 3.13757 0.00000 0.00000 0.00000 0.00001 3.13757 D105 -0.02271 0.00000 0.00000 0.00001 0.00001 -0.02269 D106 3.10817 0.00000 0.00001 0.00002 0.00003 3.10820 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13281 D108 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13615 0.00000 0.00000 -0.00001 -0.00002 -3.13617 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D116 3.13995 0.00000 0.00000 0.00001 0.00001 3.13997 D117 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00061 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00001 0.00002 3.13190 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.330054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992615 7.927631 6.675686 2 9 0 -2.010673 10.811537 2.836262 3 9 0 2.407143 9.474595 -0.004209 4 8 0 1.072942 8.393817 4.466390 5 7 0 1.118783 11.166290 5.086170 6 7 0 2.148018 10.902843 5.922771 7 7 0 2.708253 12.540854 4.467674 8 7 0 -0.510831 7.358525 6.485687 9 7 0 3.788297 4.282978 11.980800 10 6 0 3.072166 11.751651 5.513062 11 6 0 1.473215 12.138080 4.227307 12 6 0 -0.104773 10.395541 5.143734 13 6 0 -0.064905 9.168892 4.191191 14 6 0 -1.364970 8.318338 4.370706 15 6 0 -1.372384 7.102784 3.432548 16 6 0 -1.498510 7.858757 5.799091 17 6 0 -2.208921 7.236698 8.039752 18 6 0 -0.890515 7.008268 7.764946 19 6 0 2.997290 4.745793 11.270054 20 6 0 0.110100 6.430803 8.681518 21 6 0 -0.108046 6.400899 10.064242 22 6 0 0.832898 5.846136 10.916739 23 6 0 2.017491 5.318094 10.390657 24 6 0 2.251311 5.350633 9.011683 25 6 0 1.300988 5.904198 8.167967 26 6 0 0.060048 9.653247 2.749269 27 6 0 1.185294 9.327917 1.994029 28 6 0 1.309289 9.803216 0.698677 29 6 0 0.347720 10.603605 0.104546 30 6 0 -0.780526 10.934474 0.846693 31 6 0 -0.902808 10.458351 2.140735 32 1 0 4.040902 11.807800 5.988957 33 1 0 0.809198 12.516275 3.463425 34 1 0 0.910302 7.951775 5.318857 35 1 0 -2.220200 8.955216 4.134377 36 1 0 -2.757252 7.023200 8.945084 37 1 0 -1.011101 6.828783 10.485460 38 1 0 0.658511 5.828386 11.986350 39 1 0 3.170227 4.942015 8.607157 40 1 0 1.476022 5.925942 7.098849 41 1 0 1.959722 8.708916 2.426497 42 1 0 0.479555 10.958067 -0.910450 43 1 0 -1.564771 11.557486 0.433676 44 1 0 -0.944834 11.045852 4.897840 45 1 0 -0.212237 10.060386 6.175721 46 1 0 -0.491992 6.482634 3.613542 47 1 0 -2.267946 6.499894 3.599350 48 1 0 -1.364237 7.424937 2.388887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901256 0.000000 3 F 8.727627 5.419666 0.000000 4 O 4.650491 4.243980 4.788991 0.000000 5 N 5.469832 3.870585 5.516671 2.841273 0.000000 6 N 5.987059 5.179728 6.102142 3.093872 1.352269 7 N 7.658788 5.283966 5.430502 4.457819 2.190520 8 N 2.553278 5.243198 7.423683 2.767260 4.371883 9 N 9.349251 12.644079 13.133960 8.985461 10.101595 10 C 7.263359 5.821024 6.005624 4.045672 2.083408 11 C 6.608031 3.978969 5.086463 3.773179 1.344486 12 C 4.095985 3.021579 5.801654 2.419237 1.447223 13 C 4.035459 2.884464 4.879125 1.403984 2.488313 14 C 2.848651 2.997915 5.891150 2.440957 3.846004 15 C 3.717993 3.810226 5.632194 2.952155 5.045043 16 C 1.733641 4.214212 7.179370 2.945293 4.277646 17 C 1.718208 6.316256 9.540520 4.987831 5.936241 18 C 2.539791 6.325467 8.793013 4.081100 5.338751 19 C 8.192147 11.532641 12.240051 7.956195 9.109995 20 C 3.986313 7.606282 9.485933 4.748451 6.030655 21 C 4.704674 8.678561 10.823470 6.058251 6.999662 22 C 6.078955 9.901274 11.615123 6.939402 7.898184 23 C 6.761054 10.172163 11.201855 6.741600 7.946487 24 C 6.292579 9.280184 9.915526 5.595463 7.107330 25 C 4.975561 7.967193 8.986422 4.466753 6.100843 26 C 5.264338 2.374255 3.622487 2.358097 2.978476 27 C 6.429124 3.622801 2.346782 2.645323 3.597968 28 C 7.599265 4.075307 1.344367 4.029631 4.598299 29 C 7.842102 3.614903 2.351109 4.943157 5.072251 30 C 6.921821 2.342383 3.607841 4.795049 4.651267 31 C 5.598001 1.354940 4.065014 3.684367 3.641921 32 H 8.062113 6.895910 6.635590 4.773078 3.124954 33 H 6.769642 3.354271 4.881571 4.250900 2.133448 34 H 4.132110 4.782637 5.735376 0.973936 3.229662 35 H 2.847948 2.274848 6.229763 3.357110 4.116257 36 H 2.454294 7.226797 10.619330 6.050428 6.861492 37 H 4.432633 8.681689 11.345390 6.559098 7.245876 38 H 6.777956 10.755485 12.654092 7.956317 8.735992 39 H 7.115132 9.726060 9.761260 5.784418 7.439581 40 H 4.914727 7.361775 7.994583 3.630801 5.624921 41 H 6.572036 4.511425 2.587427 2.246515 3.717488 42 H 8.876315 4.501172 2.595680 5.986476 6.034187 43 H 7.360521 2.554933 4.506249 5.764470 5.385183 44 H 4.132486 2.332600 6.142857 3.360187 2.075690 45 H 3.539649 3.866599 6.737643 2.711263 2.044935 46 H 4.209259 4.652952 5.517693 2.613234 5.167191 47 H 3.468057 4.386201 6.609912 3.937034 5.954479 48 H 4.613130 3.476649 4.914398 3.345832 5.238172 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.466379 6.425839 0.000000 9 N 9.122108 11.216331 7.624812 0.000000 10 C 1.319994 1.359452 5.751819 9.905834 0.000000 11 C 2.203581 1.321107 5.646314 11.277362 2.087855 12 C 2.437072 3.601741 3.345024 9.963177 3.473956 13 C 3.301815 4.374582 2.956516 9.969821 4.273078 14 C 4.629218 5.867724 2.474660 10.037621 5.725451 15 C 5.747599 6.877186 3.182662 10.375768 6.759773 16 C 4.751729 6.433627 1.302749 8.885384 6.010617 17 C 6.074960 8.066747 2.305096 7.760344 7.393161 18 C 5.272002 7.377847 1.379617 6.862355 6.578259 19 C 8.199023 10.349826 6.482550 1.159762 9.068110 20 C 5.635862 7.863816 2.463310 5.387722 6.864719 21 C 6.519901 8.772238 3.726304 4.831178 7.710871 22 C 7.227693 9.482966 4.871052 3.508572 8.311989 23 C 7.153214 9.366277 5.079819 2.595337 8.142108 24 C 6.354454 8.517986 4.247554 3.509682 7.340789 25 C 5.544802 7.727727 2.868418 4.832469 6.661704 26 C 3.999027 4.278338 4.421817 11.311975 4.595074 27 C 4.340765 4.331430 5.189445 11.487498 4.671013 28 C 5.404054 4.863856 6.540553 12.802531 5.484746 29 C 6.097734 5.325592 7.210175 13.886443 6.163819 30 C 5.860371 5.278593 6.682694 13.750814 6.106228 31 C 4.879437 4.774015 5.351745 12.528710 5.370812 32 H 2.099128 2.151191 6.384439 9.622315 1.080776 33 H 3.231715 2.148378 6.122003 12.215068 3.147489 34 H 3.256602 5.001678 1.932112 8.131692 4.376121 35 H 5.106167 6.103895 3.316629 10.931524 6.142472 36 H 6.946055 8.964567 3.347758 7.718070 8.253432 37 H 6.884485 9.092585 4.065597 5.634837 8.101385 38 H 8.045852 10.285385 5.828034 3.490542 9.100233 39 H 6.616820 8.665511 4.887775 3.492536 7.480252 40 H 5.157934 7.224855 2.525044 5.646184 6.245100 41 H 4.131913 4.405728 4.940062 10.687250 4.474667 42 H 7.034182 6.032953 8.284950 14.889221 6.972296 43 H 6.659093 5.958094 7.441028 14.659805 6.880338 44 H 3.261390 3.970531 4.038068 10.876917 4.124674 45 H 2.518833 4.195164 2.735926 9.114914 3.753237 46 H 5.642734 6.904574 3.002792 9.652480 6.638821 47 H 6.654696 7.874626 3.486494 10.575514 7.730462 48 H 6.076192 6.861424 4.185270 11.332489 6.939928 11 12 13 14 15 11 C 0.000000 12 C 2.523158 0.000000 13 C 3.344128 1.553575 0.000000 14 C 4.760912 2.549597 1.563918 0.000000 15 C 5.838089 3.921384 2.560048 1.535502 0.000000 16 C 5.441899 2.967705 2.521313 1.506430 2.487555 17 C 7.219169 4.774164 4.810571 3.917154 4.684449 18 C 6.664613 4.354510 4.256953 3.669095 4.360138 19 C 10.323227 8.892370 8.891071 8.910298 9.277714 20 C 7.366891 5.318010 5.262204 4.931706 5.495544 21 C 8.335793 6.337868 6.492794 6.137816 6.787530 22 C 9.205817 7.409717 7.555114 7.334369 7.902883 23 C 9.208438 7.603596 7.589360 7.528766 7.943025 24 C 8.340571 6.779621 6.571233 6.589646 6.879531 25 C 7.376975 5.594132 5.323405 5.230163 5.568458 26 C 3.218079 2.512296 1.526221 2.538053 3.003930 27 C 3.601034 3.567175 2.532945 3.629282 3.682699 28 C 4.234347 4.702016 3.806367 4.779155 4.685910 29 C 4.540761 5.063740 4.350785 5.133797 5.127388 30 C 4.237520 4.383111 3.849034 4.427687 4.660342 31 C 3.580608 3.107862 2.563036 3.125063 3.626171 32 H 3.131375 4.460436 5.201292 6.634647 7.614202 33 H 1.080493 2.855922 3.535346 4.813818 5.836621 34 H 4.362740 2.651988 1.924586 2.492032 3.080520 35 H 4.876533 2.751068 2.166607 1.092192 2.154730 36 H 8.143480 5.732242 5.869602 4.953864 5.684387 37 H 8.574669 6.486696 6.781535 6.303509 7.067473 38 H 10.033879 8.262136 8.511569 8.263920 8.883476 39 H 8.593386 7.243057 6.916164 7.065062 7.216705 40 H 6.843714 5.128226 4.620136 4.608423 4.789587 41 H 3.903686 3.806602 2.724855 3.871186 3.833371 42 H 5.364358 6.108275 5.433629 6.185551 6.095450 43 H 4.894700 5.066198 4.698287 5.102176 5.373510 44 H 2.736702 1.090445 2.190115 2.809576 4.228199 45 H 3.309664 1.090355 2.180557 2.760726 4.197423 46 H 6.018540 4.219274 2.780660 2.169147 1.091987 47 H 6.795569 4.715984 3.511014 2.171887 1.092397 48 H 5.800400 4.242632 2.824526 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735257 6.613932 5.702597 0.000000 20 C 3.596535 2.537555 1.474721 4.227960 0.000000 21 C 4.717018 3.034929 2.503581 3.719741 1.400146 22 C 5.972975 4.411732 3.775514 2.453606 2.420844 23 C 6.316621 5.202917 4.267030 1.435575 2.792385 24 C 5.538284 4.939186 3.764728 2.454090 2.420860 25 C 4.155607 3.756521 2.486782 3.720523 1.399736 26 C 3.866615 6.243167 5.749478 10.262274 6.751165 27 C 4.882595 7.241868 6.556922 10.503515 7.366941 28 C 6.138312 8.535584 7.910943 11.839801 8.748541 29 C 6.585636 8.991105 8.552275 12.884206 9.541132 30 C 5.873822 8.213036 7.955464 12.697171 9.080790 31 C 4.527286 6.847144 6.598103 11.453757 7.747836 32 H 6.805592 8.010057 7.106934 8.879812 7.184232 33 H 5.698537 7.610896 7.192374 11.229942 8.046751 34 H 2.457978 4.200495 3.180644 7.074644 3.776396 35 H 2.119984 4.266777 4.328938 9.790779 5.699075 36 H 3.489965 1.079757 2.208542 6.611114 2.939747 37 H 4.822911 2.753662 2.729094 4.584936 2.160946 38 H 6.859833 5.077513 4.648855 2.674879 3.403759 39 H 6.179784 5.875606 4.633395 2.675711 3.403880 40 H 3.777961 4.022708 2.686189 4.594123 2.150690 41 H 4.904746 7.145183 6.286103 9.746353 6.909138 42 H 7.650909 10.058956 9.630186 13.903094 10.613127 43 H 6.517105 8.771347 8.654335 13.588181 9.854693 44 H 3.358033 5.096977 4.952305 9.789597 6.060345 45 H 2.577503 3.928686 3.507295 8.031077 4.422306 46 H 2.771898 4.807057 4.203483 8.591501 5.103879 47 H 2.697665 4.501503 4.416780 9.467802 5.611444 48 H 3.440309 5.716748 5.412951 10.250652 6.539051 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407680 1.399590 0.000000 24 C 2.788818 2.426244 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386147 0.000000 26 C 8.007175 9.044277 9.000885 7.907714 6.705042 27 C 8.681503 9.584453 9.342086 8.136501 7.060648 28 C 10.064711 10.967872 10.702912 9.477287 8.425717 29 C 10.819705 11.822539 11.684555 10.514488 9.381466 30 C 10.294113 11.397375 11.421903 10.345936 9.123456 31 C 8.937367 10.064961 10.149463 9.123989 7.869216 32 H 7.940800 8.373516 8.098484 7.350818 6.863508 33 H 9.044885 10.002160 10.062818 9.176562 8.129830 34 H 5.095187 5.981304 5.821108 4.711816 3.530246 35 H 6.793308 8.061528 8.386163 7.534955 6.162575 36 H 2.942459 4.261699 5.272119 5.280873 4.280817 37 H 1.084443 2.133525 3.385785 3.873019 3.401674 38 H 2.147063 1.083879 2.157189 3.407918 3.872799 39 H 3.872792 3.408036 2.156642 1.083982 2.147729 40 H 3.395352 3.872501 3.390968 2.142659 1.083570 41 H 8.242437 9.030474 8.656145 7.397822 6.423773 42 H 11.897769 12.889495 12.723582 11.533913 10.422763 43 H 11.020900 12.176327 12.284302 11.254764 9.999575 44 H 6.997679 8.150124 8.470750 7.718456 6.494156 45 H 5.340721 6.428800 6.725080 6.024411 4.851061 46 H 6.462633 7.449641 7.320037 6.160119 4.928707 47 H 6.816876 7.974134 8.116863 7.144076 5.827899 48 H 7.844600 8.946747 8.938859 7.825366 6.543229 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824978 2.428798 1.385002 0.000000 30 C 2.442930 2.786011 2.380963 1.390394 0.000000 31 C 1.394847 2.378986 2.720682 2.393948 1.384266 32 H 5.566405 5.501251 6.282286 7.050955 7.102940 33 H 3.044367 3.530751 3.905715 3.892729 3.446246 34 H 3.196986 3.608859 4.993304 5.876882 5.635215 35 H 2.757771 4.039479 4.998043 5.054794 4.098657 36 H 7.296742 8.317004 9.605648 10.030716 9.208119 37 H 8.305035 9.119990 10.488688 11.129198 10.479299 38 H 10.015556 10.600504 11.984754 12.809238 12.338352 39 H 8.135341 8.179826 9.467756 10.597856 10.570848 40 H 5.900561 6.141428 7.484868 8.489633 8.322671 41 H 2.145857 1.081632 2.146139 3.402918 3.867538 42 H 3.907951 3.404622 2.147424 1.083162 2.162386 43 H 3.410005 3.868920 3.377560 2.162369 1.083405 44 H 2.750544 3.990096 4.925260 4.984170 4.056008 45 H 3.461282 4.469469 5.690271 6.121095 5.430058 46 H 3.332342 3.678552 4.771511 5.477278 5.249532 47 H 4.010714 4.743378 5.667667 5.991311 5.427250 48 H 2.669050 3.205831 3.957368 4.272346 3.877619 31 32 33 34 35 31 C 0.000000 32 H 6.408594 0.000000 33 H 2.985887 4.162229 0.000000 34 H 4.435172 5.011848 4.928236 0.000000 35 H 2.823038 7.125876 4.723195 3.494271 0.000000 36 H 7.844641 8.823037 8.540610 5.240490 5.211911 37 H 9.100545 8.398327 9.217919 5.625539 6.805872 38 H 10.991379 9.119358 10.834704 7.001974 8.928467 39 H 9.425189 7.399463 9.455255 4.997883 8.072686 40 H 7.126321 6.512044 7.556020 2.755433 5.623758 41 H 3.366936 5.159991 4.110341 3.168641 4.522087 42 H 3.386794 7.810701 4.654832 6.930194 6.062208 43 H 2.135496 7.896035 3.966659 6.556838 4.571278 44 H 2.819318 5.160297 2.701170 3.632093 2.565189 45 H 4.112952 4.601904 3.798851 2.537825 3.069268 46 H 4.259608 7.385602 6.174177 2.651962 3.061313 47 H 4.434021 8.584034 6.759004 3.894345 2.513392 48 H 3.078327 7.834891 5.639164 3.746440 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726977 2.457858 0.000000 39 H 6.291307 4.956957 4.302711 0.000000 40 H 4.746912 4.297678 4.956360 2.472537 0.000000 41 H 8.220916 8.792473 10.068833 7.338626 5.459834 42 H 11.094667 12.212281 13.880673 11.576590 9.511261 43 H 9.717295 11.122299 13.085482 11.532149 9.240413 44 H 5.987217 7.000683 8.946487 8.243154 6.076056 45 H 4.834354 5.445668 7.240955 6.599293 4.560264 46 H 5.817986 6.900185 8.476769 6.381344 4.041083 47 H 5.393527 7.007591 8.908245 7.555054 5.156860 48 H 6.714582 8.126168 9.937393 8.086603 5.700684 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518978 0.000000 44 H 4.472723 5.981039 4.535951 0.000000 45 H 4.538784 7.176226 6.086193 1.772236 0.000000 46 H 3.517998 6.437384 6.084121 4.762085 4.409460 47 H 4.912081 6.911032 6.007927 4.909423 4.851879 48 H 3.563526 5.173799 4.576136 4.425130 4.755293 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774409 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729797 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5119607317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4695062235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000024 0.000001 -0.000014 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3664 3567. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3647 3541. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 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 0.000000361 0.000001066 0.000000630 2 9 0.000001117 0.000001579 0.000001371 3 9 -0.000001610 -0.000000246 -0.000000013 4 8 0.000001100 -0.000000330 -0.000001433 5 7 0.000000607 0.000000374 0.000000746 6 7 0.000003648 -0.000000078 0.000000905 7 7 0.000001173 -0.000003172 0.000003509 8 7 -0.000000111 -0.000000608 0.000000918 9 7 -0.000000340 -0.000002096 -0.000002139 10 6 0.000002666 -0.000000979 -0.000002028 11 6 0.000002915 0.000001414 -0.000004158 12 6 -0.000000266 0.000000442 0.000000759 13 6 -0.000000084 -0.000000799 0.000001872 14 6 -0.000001643 0.000001425 -0.000000212 15 6 -0.000001736 0.000000701 -0.000000053 16 6 -0.000001177 0.000002539 0.000001227 17 6 0.000001598 0.000001643 0.000001038 18 6 -0.000000769 0.000000094 0.000000150 19 6 0.000000376 -0.000003867 -0.000000666 20 6 -0.000000165 -0.000000587 -0.000001611 21 6 -0.000000115 -0.000001852 0.000000917 22 6 -0.000001937 0.000000618 -0.000000161 23 6 0.000000652 -0.000002207 -0.000002177 24 6 -0.000000453 -0.000002299 -0.000002303 25 6 0.000000330 0.000000437 -0.000000770 26 6 0.000000421 0.000000444 0.000000831 27 6 -0.000000608 -0.000000430 -0.000000130 28 6 -0.000000039 -0.000000068 -0.000001005 29 6 -0.000000567 0.000001357 0.000000584 30 6 -0.000000715 0.000001059 0.000000681 31 6 -0.000002138 0.000001613 0.000000705 32 1 0.000001400 -0.000002550 -0.000000449 33 1 0.000000685 0.000000531 0.000000613 34 1 -0.000000371 -0.000000117 -0.000000956 35 1 -0.000000676 0.000001342 0.000001061 36 1 -0.000000453 0.000001049 0.000000590 37 1 0.000001501 -0.000000300 0.000000505 38 1 0.000000649 -0.000001085 -0.000000205 39 1 -0.000000756 -0.000002059 -0.000001885 40 1 -0.000000745 -0.000001518 -0.000000456 41 1 -0.000000766 -0.000000357 -0.000000149 42 1 -0.000000712 0.000001322 0.000000400 43 1 0.000000115 0.000001951 0.000001158 44 1 0.000001835 0.000001384 0.000000834 45 1 0.000000569 -0.000000701 0.000000161 46 1 -0.000001184 0.000000374 -0.000000030 47 1 -0.000001587 0.000002151 0.000000421 48 1 -0.000001994 0.000001395 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004158 RMS 0.000001337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002587 RMS 0.000000562 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 2.95D-10 DEPred=-5.33D-11 R=-5.54D+00 Trust test=-5.54D+00 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00002 0.00254 0.00271 0.00322 Eigenvalues --- 0.00545 0.00629 0.00891 0.00909 0.01109 Eigenvalues --- 0.01535 0.01652 0.01728 0.01940 0.01967 Eigenvalues --- 0.02031 0.02125 0.02151 0.02158 0.02180 Eigenvalues --- 0.02189 0.02214 0.02233 0.02246 0.02255 Eigenvalues --- 0.02295 0.02357 0.02403 0.02490 0.02499 Eigenvalues --- 0.02553 0.02833 0.03407 0.03556 0.04070 Eigenvalues --- 0.04601 0.04779 0.04974 0.05074 0.05322 Eigenvalues --- 0.05408 0.05648 0.05793 0.06585 0.07290 Eigenvalues --- 0.07546 0.08265 0.08531 0.08929 0.10317 Eigenvalues --- 0.11876 0.12863 0.13826 0.14461 0.14580 Eigenvalues --- 0.15182 0.15431 0.15630 0.15775 0.15828 Eigenvalues --- 0.15938 0.16005 0.16066 0.16288 0.17459 Eigenvalues --- 0.17921 0.18918 0.19276 0.20323 0.20649 Eigenvalues --- 0.21449 0.21802 0.22278 0.22555 0.22853 Eigenvalues --- 0.23043 0.23381 0.23741 0.23843 0.24311 Eigenvalues --- 0.24750 0.24960 0.25474 0.25726 0.26561 Eigenvalues --- 0.28208 0.28894 0.29391 0.30419 0.31382 Eigenvalues --- 0.32310 0.33025 0.33345 0.33588 0.34279 Eigenvalues --- 0.34565 0.34634 0.34902 0.35044 0.35260 Eigenvalues --- 0.35409 0.35475 0.35523 0.35538 0.35632 Eigenvalues --- 0.35752 0.35936 0.36174 0.36379 0.37037 Eigenvalues --- 0.37370 0.38197 0.39322 0.40897 0.41668 Eigenvalues --- 0.42461 0.42755 0.43752 0.44316 0.44716 Eigenvalues --- 0.45112 0.45822 0.46543 0.46826 0.47000 Eigenvalues --- 0.47649 0.48400 0.48736 0.49778 0.50354 Eigenvalues --- 0.51289 0.52014 0.52767 0.54199 0.59512 Eigenvalues --- 0.61456 0.64230 1.27175 Eigenvalue 1 is 2.90D-07 Eigenvector: D75 D52 D66 D48 D70 1 -0.24896 0.21471 -0.20313 0.18759 0.18604 D105 D42 D106 D44 D14 1 0.18308 0.17513 0.17492 0.17085 -0.16721 Eigenvalue 2 is 1.74D-05 Eigenvector: A85 D16 D15 D14 D55 1 -0.40310 0.26428 0.25327 0.25318 0.18149 D54 D13 D64 D56 D68 1 0.18038 0.18027 -0.17737 0.16886 -0.14606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-1.70405382D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07835 0.19515 0.00483 0.49478 0.22690 Iteration 1 RMS(Cart)= 0.00036283 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 3.27611 0.00000 0.00000 0.00007 0.00006 3.27617 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24693 R3 2.56047 0.00000 0.00000 -0.00004 -0.00004 2.56043 R4 2.54049 0.00000 0.00000 0.00006 0.00006 2.54054 R5 2.65315 0.00000 0.00000 0.00009 0.00009 2.65323 R6 1.84047 0.00000 0.00000 -0.00007 -0.00007 1.84040 R7 2.55542 0.00000 0.00000 0.00007 0.00007 2.55549 R8 2.54071 0.00000 0.00000 -0.00006 -0.00006 2.54065 R9 2.73486 0.00000 0.00001 0.00001 0.00002 2.73487 R10 2.49443 0.00000 0.00000 -0.00001 -0.00001 2.49442 R11 2.56899 0.00000 0.00000 0.00004 0.00003 2.56903 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46184 0.00000 0.00000 -0.00005 -0.00005 2.46179 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60709 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04184 0.00000 0.00000 -0.00002 -0.00002 2.04181 R18 2.93583 0.00000 0.00001 -0.00014 -0.00013 2.93570 R19 2.06064 0.00000 0.00000 -0.00004 -0.00004 2.06060 R20 2.06047 0.00000 0.00000 -0.00004 -0.00004 2.06043 R21 2.95538 0.00000 0.00000 0.00005 0.00005 2.95543 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00002 0.00002 2.84676 R25 2.06394 0.00000 0.00000 0.00003 0.00003 2.06397 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58133 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00002 0.00002 2.78684 R32 2.71284 0.00000 0.00000 -0.00006 -0.00006 2.71279 R33 2.64589 0.00000 0.00000 0.00004 0.00005 2.64594 R34 2.64512 0.00000 0.00000 0.00004 0.00004 2.64516 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 -0.00001 0.00000 2.61943 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63373 R44 2.63588 0.00000 0.00001 -0.00001 0.00000 2.63588 R45 2.61795 0.00000 0.00000 -0.00002 -0.00002 2.61793 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61727 0.00000 0.00000 0.00003 0.00003 2.61731 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 -0.00002 -0.00002 2.61586 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00003 -0.00003 1.56312 A2 1.86167 0.00000 0.00000 -0.00002 -0.00002 1.86165 A3 1.91280 0.00000 0.00000 0.00005 0.00005 1.91285 A4 2.11195 0.00000 0.00000 -0.00005 -0.00005 2.11190 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 -0.00002 -0.00002 1.78805 A7 1.78562 0.00000 0.00001 0.00005 0.00005 1.78567 A8 1.95793 0.00000 0.00000 -0.00004 -0.00004 1.95789 A9 2.00928 0.00000 0.00000 -0.00003 -0.00003 2.00925 A10 2.12266 0.00000 0.00000 0.00001 0.00001 2.12267 A11 2.15122 0.00000 0.00000 0.00002 0.00002 2.15124 A12 1.92899 0.00000 -0.00001 -0.00005 -0.00005 1.92894 A13 2.14433 0.00000 0.00000 0.00004 0.00004 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95456 0.00000 0.00000 0.00002 0.00002 1.95458 A16 1.90154 0.00000 0.00000 -0.00009 -0.00009 1.90144 A17 1.85946 0.00000 0.00000 0.00009 0.00010 1.85956 A18 1.93091 0.00000 0.00000 -0.00002 -0.00001 1.93090 A19 1.91786 0.00000 0.00000 0.00003 0.00003 1.91789 A20 1.89738 0.00000 0.00000 -0.00004 -0.00003 1.89735 A21 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0.00000 -0.00001 -0.00005 -0.00006 3.13184 D122 0.00082 0.00000 0.00000 -0.00003 -0.00003 0.00079 D123 -0.00869 0.00000 0.00000 -0.00004 -0.00004 -0.00873 D124 -3.13977 0.00000 0.00001 -0.00003 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001581 0.000006 NO RMS Displacement 0.000363 0.000004 NO Predicted change in Energy=-6.675994D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992531 7.927844 6.675665 2 9 0 -2.010565 10.811742 2.836466 3 9 0 2.406671 9.474112 -0.004590 4 8 0 1.073268 8.394138 4.466366 5 7 0 1.118890 11.166547 5.086131 6 7 0 2.148195 10.903233 5.922749 7 7 0 2.708102 12.541305 4.467611 8 7 0 -0.510711 7.358681 6.485773 9 7 0 3.787926 4.282440 11.980787 10 6 0 3.072192 11.752192 5.513029 11 6 0 1.473120 12.138340 4.227235 12 6 0 -0.104579 10.395653 5.143825 13 6 0 -0.064733 9.169106 4.191264 14 6 0 -1.364738 8.318398 4.370730 15 6 0 -1.371771 7.102742 3.432705 16 6 0 -1.498333 7.858944 5.799164 17 6 0 -2.208898 7.236936 8.039772 18 6 0 -0.890475 7.008519 7.765031 19 6 0 2.996880 4.745189 11.270032 20 6 0 0.110022 6.430769 8.681569 21 6 0 -0.108148 6.400842 10.064314 22 6 0 0.832703 5.845856 10.916768 23 6 0 2.017215 5.317667 10.390649 24 6 0 2.251080 5.350280 9.011687 25 6 0 1.300864 5.904036 8.167980 26 6 0 0.060107 9.653410 2.749314 27 6 0 1.185200 9.327890 1.993917 28 6 0 1.308955 9.802952 0.698464 29 6 0 0.347285 10.603260 0.104348 30 6 0 -0.780830 10.934241 0.846647 31 6 0 -0.902865 10.458391 2.140800 32 1 0 4.040869 11.808637 5.989023 33 1 0 0.809018 12.516488 3.463421 34 1 0 0.910716 7.952037 5.318778 35 1 0 -2.220032 8.955136 4.134189 36 1 0 -2.757196 7.023364 8.945111 37 1 0 -1.011145 6.828855 10.485517 38 1 0 0.658301 5.828058 11.986374 39 1 0 3.169958 4.941609 8.607134 40 1 0 1.475911 5.925919 7.098870 41 1 0 1.959689 8.708936 2.426331 42 1 0 0.478912 10.957504 -0.910751 43 1 0 -1.565169 11.557156 0.433667 44 1 0 -0.944657 11.045931 4.898002 45 1 0 -0.212007 10.060480 6.175787 46 1 0 -0.491307 6.482742 3.613905 47 1 0 -2.267258 6.499715 3.599389 48 1 0 -1.363467 7.424787 2.389011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901079 0.000000 3 F 8.727436 5.419671 0.000000 4 O 4.650715 4.243985 4.788920 0.000000 5 N 5.469881 3.870448 5.517078 2.841205 0.000000 6 N 5.987227 5.179652 6.102667 3.093878 1.352307 7 N 7.658769 5.283733 5.431309 4.457766 2.190461 8 N 2.553319 5.243151 7.423677 2.767520 4.372007 9 N 9.349219 12.644085 13.134328 8.985652 10.102028 10 C 7.263486 5.820898 6.006387 4.045706 2.083414 11 C 6.607959 3.978714 5.087040 3.773078 1.344456 12 C 4.095959 3.021559 5.801878 2.419161 1.447232 13 C 4.035465 2.884440 4.879146 1.404031 2.488276 14 C 2.848678 2.997970 5.890893 2.441056 3.846058 15 C 3.718124 3.810543 5.631609 2.952012 5.044970 16 C 1.733675 4.214140 7.179233 2.945490 4.277676 17 C 1.718203 6.316087 9.540450 4.988081 5.936329 18 C 2.539787 6.325335 8.793027 4.081349 5.338843 19 C 8.192103 11.532676 12.240431 7.956443 9.110506 20 C 3.986317 7.606250 9.486089 4.748747 6.030969 21 C 4.704716 8.678538 10.823684 6.058547 6.999991 22 C 6.078984 9.901286 11.615407 6.939690 7.898606 23 C 6.761042 10.172195 11.202174 6.741872 7.946968 24 C 6.292559 9.280223 9.915818 5.595735 7.107799 25 C 4.975545 7.967194 8.986610 4.467030 6.101224 26 C 5.264258 2.374239 3.622498 2.358078 2.978476 27 C 6.429022 3.622792 2.346785 2.645265 3.598172 28 C 7.599062 4.075282 1.344396 4.029565 4.598601 29 C 7.841838 3.614884 2.351152 4.943124 5.072556 30 C 6.921523 2.342356 3.607873 4.795015 4.651465 31 C 5.597800 1.354919 4.065038 3.684358 3.641971 32 H 8.062304 6.895815 6.636566 4.773254 3.124973 33 H 6.769485 3.353994 4.882177 4.250823 2.133435 34 H 4.132441 4.782642 5.735228 0.973900 3.229634 35 H 2.848014 2.274851 6.229383 3.357214 4.116422 36 H 2.454354 7.226674 10.619267 6.050672 6.861613 37 H 4.432679 8.681602 11.345536 6.559349 7.246102 38 H 6.778002 10.755499 12.654395 7.956600 8.736416 39 H 7.115086 9.726093 9.761556 5.784637 7.440040 40 H 4.914650 7.361716 7.994693 3.631019 5.625190 41 H 6.572018 4.511421 2.587405 2.246460 3.717705 42 H 8.876005 4.501153 2.595735 5.986443 6.034555 43 H 7.360150 2.554890 4.506291 5.764434 5.385366 44 H 4.132353 2.332581 6.143079 3.360109 2.075612 45 H 3.539680 3.866558 6.737831 2.711226 2.044999 46 H 4.209372 4.653257 5.517253 2.613047 5.167031 47 H 3.468291 4.386516 6.609184 3.936953 5.954470 48 H 4.613276 3.477127 4.913553 3.345553 5.238064 6 7 8 9 10 6 N 0.000000 7 N 2.261460 0.000000 8 N 4.466613 6.425988 0.000000 9 N 9.122688 11.217071 7.624743 0.000000 10 C 1.319990 1.359470 5.752075 9.906632 0.000000 11 C 2.203629 1.321113 5.646390 11.277901 2.087919 12 C 2.437078 3.601702 3.344992 9.963284 3.473958 13 C 3.301861 4.374552 2.956570 9.969912 4.273137 14 C 4.629345 5.867738 2.474637 10.037523 5.725569 15 C 5.747540 6.877090 3.182477 10.375273 6.759730 16 C 4.751856 6.433633 1.302725 8.885290 6.010737 17 C 6.075177 8.066817 2.305119 7.760319 7.393367 18 C 5.272221 7.377970 1.379614 6.862327 6.578501 19 C 8.199708 10.350640 6.482489 1.159768 9.069005 20 C 5.636326 7.864229 2.463301 5.387683 6.865249 21 C 6.520366 8.772664 3.726321 4.831137 7.711401 22 C 7.228264 9.483553 4.871049 3.508525 8.312672 23 C 7.153869 9.366998 5.079784 2.595313 8.142928 24 C 6.355109 8.518705 4.247517 3.509663 7.341615 25 C 5.545359 7.728285 2.868382 4.832447 6.662380 26 C 3.999107 4.278359 4.421849 11.312119 4.595179 27 C 4.341058 4.331793 5.189477 11.487746 4.671417 28 C 5.404451 4.864428 6.540535 12.802818 5.485306 29 C 6.098119 5.326119 7.210134 13.886705 6.164333 30 C 5.860628 5.278890 6.682614 13.750966 6.106550 31 C 4.879548 4.774061 5.351707 12.528815 5.370934 32 H 2.099134 2.151224 6.384806 9.623350 1.080783 33 H 3.231761 2.148379 6.122031 12.215521 3.147538 34 H 3.256638 5.001646 1.932461 8.131829 4.376173 35 H 5.106411 6.103956 3.316684 10.931548 6.142667 36 H 6.946288 8.964661 3.347757 7.717941 8.253652 37 H 6.884827 9.092858 4.065600 5.634815 8.101761 38 H 8.046411 10.285969 5.828036 3.490490 9.100903 39 H 6.617468 8.666276 4.887712 3.492552 7.481115 40 H 5.158379 7.225312 2.524948 5.646198 6.245675 41 H 4.132241 4.406132 4.940155 10.687560 4.475129 42 H 7.034641 6.033613 8.284893 14.889520 6.972918 43 H 6.659333 5.958364 7.440905 14.659915 6.880631 44 H 3.261319 3.970393 4.037962 10.876947 4.124578 45 H 2.518891 4.195162 2.735879 9.115000 3.753279 46 H 5.642559 6.904434 3.002544 9.651832 6.638698 47 H 6.654712 7.874568 3.486329 10.574941 7.730476 48 H 6.076073 6.861268 4.185096 11.331962 6.939813 11 12 13 14 15 11 C 0.000000 12 C 2.523139 0.000000 13 C 3.344045 1.553505 0.000000 14 C 4.760881 2.549641 1.563945 0.000000 15 C 5.837974 3.921348 2.560004 1.535500 0.000000 16 C 5.441849 2.967644 2.521324 1.506443 2.487567 17 C 7.219172 4.774113 4.810585 3.917146 4.684427 18 C 6.664656 4.354427 4.256970 3.669058 4.359997 19 C 10.323832 8.892537 8.891202 8.910213 9.277224 20 C 7.367190 5.318082 5.262306 4.931673 5.495256 21 C 8.336113 6.337961 6.492910 6.137829 6.787315 22 C 9.206266 7.409860 7.555248 7.334359 7.902574 23 C 9.208979 7.603757 7.589497 7.528706 7.942588 24 C 8.341100 6.779770 6.571369 6.589563 6.879042 25 C 7.377377 5.594230 5.323515 5.230075 5.568008 26 C 3.218033 2.512316 1.526223 2.537998 3.003865 27 C 3.601283 3.567291 2.532959 3.629118 3.682322 28 C 4.234763 4.702191 3.806368 4.778919 4.685456 29 C 4.541165 5.063952 4.350798 5.133579 5.127059 30 C 4.237750 4.383278 3.849021 4.427498 4.660181 31 C 3.580607 3.107950 2.563030 3.124977 3.626192 32 H 3.131443 4.460451 5.201445 6.634850 7.614256 33 H 1.080481 2.855933 3.535274 4.813770 5.836560 34 H 4.362671 2.651923 1.924590 2.492129 3.080312 35 H 4.876558 2.751290 2.166646 1.092207 2.154759 36 H 8.143519 5.732232 5.869636 4.953889 5.684393 37 H 8.574864 6.486724 6.781599 6.303522 7.067335 38 H 10.034332 8.262287 8.511704 8.263928 8.883201 39 H 8.593934 7.243183 6.916275 7.064934 7.216129 40 H 6.844009 5.128223 4.620174 4.608252 4.789047 41 H 3.903949 3.806703 2.724891 3.871049 3.832920 42 H 5.364860 6.108521 5.433643 6.185302 6.095066 43 H 4.894910 5.066360 4.698258 5.101979 5.373401 44 H 2.736591 1.090422 2.190026 2.809612 4.228269 45 H 3.309684 1.090334 2.180497 2.760774 4.197353 46 H 6.018383 4.219133 2.780622 2.169169 1.091994 47 H 6.795492 4.716015 3.510994 2.171892 1.092392 48 H 5.800248 4.242622 2.824443 2.173879 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.226510 1.365978 0.000000 19 C 7.735167 6.613888 5.702563 0.000000 20 C 3.596491 2.537558 1.474731 4.227916 0.000000 21 C 4.717010 3.034959 2.503599 3.719696 1.400170 22 C 5.972949 4.411751 3.775523 2.453554 2.420848 23 C 6.316558 5.202908 4.267026 1.435545 2.792371 24 C 5.538212 4.939180 3.764741 2.454074 2.420860 25 C 4.155534 3.756526 2.486808 3.720500 1.399759 26 C 3.866579 6.243130 5.749476 10.262451 6.751264 27 C 4.882526 7.241847 6.556955 10.503792 7.367090 28 C 6.138173 8.535486 7.910924 11.840106 8.748658 29 C 6.585477 8.990948 8.552209 12.884481 9.541211 30 C 5.873643 8.212824 7.955335 12.697339 9.080797 31 C 4.527177 6.846996 6.598010 11.453888 7.747860 32 H 6.805798 8.010344 7.107284 8.880950 7.184903 33 H 5.698445 7.610812 7.192346 11.230449 8.046964 34 H 2.458242 4.200853 3.180986 7.074841 3.776736 35 H 2.120054 4.266838 4.328978 9.790816 5.699144 36 H 3.489973 1.079761 2.208497 6.610955 2.939653 37 H 4.822898 2.753691 2.729081 4.584909 2.160952 38 H 6.859820 5.077542 4.648863 2.674827 3.403763 39 H 6.179683 5.875587 4.633397 2.675736 3.403872 40 H 3.777823 4.022671 2.686182 4.594134 2.150689 41 H 4.904733 7.145251 6.286220 9.746697 6.909364 42 H 7.650721 10.058767 9.630104 13.903399 10.613200 43 H 6.516886 8.771061 8.654144 13.588304 9.854644 44 H 3.357906 5.096809 4.952119 9.789679 6.060317 45 H 2.577449 3.928665 3.507204 8.031227 4.422380 46 H 2.771892 4.806997 4.203287 8.590857 5.103481 47 H 2.697732 4.501544 4.416671 9.467221 5.611129 48 H 3.440323 5.716742 5.412818 10.250142 6.538772 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407681 1.399591 0.000000 24 C 2.788846 2.426257 1.399033 0.000000 25 C 2.414169 2.788977 2.407747 1.386145 0.000000 26 C 8.007293 9.044428 9.001052 7.907883 6.705164 27 C 8.681686 9.584680 9.342336 8.136742 7.060822 28 C 10.064873 10.968097 10.703170 9.477529 8.425870 29 C 10.819827 11.822730 11.684783 10.514700 9.381588 30 C 10.294153 11.397477 11.422037 10.346061 9.123504 31 C 8.937413 10.065052 10.149577 9.124102 7.869273 32 H 7.941448 8.374351 8.099517 7.351886 6.864386 33 H 9.045115 10.002513 10.063262 9.177000 8.130148 34 H 5.095528 5.981603 5.821351 4.712037 3.530507 35 H 6.793442 8.061649 8.386223 7.534973 6.162580 36 H 2.942381 4.261611 5.272000 5.280764 4.280733 37 H 1.084440 2.133551 3.385802 3.873044 3.401713 38 H 2.147054 1.083877 2.157194 3.407929 3.872827 39 H 3.872817 3.408054 2.156655 1.083979 2.147704 40 H 3.395387 3.872528 3.390987 2.142689 1.083567 41 H 8.242696 9.030772 8.656464 7.398134 6.424021 42 H 11.897893 12.889698 12.723827 11.534137 10.422884 43 H 11.020882 12.176376 12.284388 11.254843 9.999576 44 H 6.997670 8.150173 8.470824 7.718522 6.494167 45 H 5.340822 6.428948 6.725234 6.024542 4.851148 46 H 6.462297 7.449189 7.319449 6.159480 4.928121 47 H 6.816655 7.973789 8.116351 7.143496 5.827379 48 H 7.844397 8.946442 8.938410 7.824856 6.542770 26 27 28 29 30 26 C 0.000000 27 C 1.393708 0.000000 28 C 2.405819 1.385351 0.000000 29 C 2.824983 2.428815 1.385019 0.000000 30 C 2.442917 2.786013 2.380961 1.390395 0.000000 31 C 1.394847 2.378996 2.720677 2.393951 1.384254 32 H 5.566613 5.501802 6.283004 7.051589 7.103336 33 H 3.044344 3.531021 3.906175 3.893201 3.446539 34 H 3.196928 3.608741 4.993173 5.876795 5.635142 35 H 2.757626 4.039222 4.997674 5.054408 4.098303 36 H 7.296728 8.316996 9.605565 10.030580 9.207937 37 H 8.305091 9.120109 10.488781 11.129247 10.479268 38 H 10.015709 10.600738 11.984992 12.809443 12.338465 39 H 8.135496 8.180059 9.468001 10.598073 10.570975 40 H 5.900621 6.141535 7.484948 8.489679 8.322647 41 H 2.145870 1.081628 2.146124 3.402928 3.867535 42 H 3.907957 3.404641 2.147449 1.083162 2.162392 43 H 3.409984 3.868919 3.377564 2.162371 1.083404 44 H 2.750550 3.990196 4.925432 4.984394 4.056204 45 H 3.461282 4.469554 5.690405 6.121257 5.430170 46 H 3.332373 3.678302 4.771220 5.477125 5.249513 47 H 4.010617 4.742950 5.667102 5.990845 5.426977 48 H 2.668921 3.205246 3.956698 4.271890 3.877450 31 32 33 34 35 31 C 0.000000 32 H 6.408782 0.000000 33 H 2.985906 4.162280 0.000000 34 H 4.435135 5.012031 4.928174 0.000000 35 H 2.822818 7.126132 4.723166 3.494430 0.000000 36 H 7.844526 8.823320 8.540562 5.240831 5.212030 37 H 9.100525 8.398782 9.218025 5.625858 6.806015 38 H 10.991476 9.120160 10.835060 7.002274 8.928618 39 H 9.425298 7.400612 9.455718 4.998013 8.072647 40 H 7.126312 6.512844 7.556244 2.755599 5.623653 41 H 3.366947 5.160643 4.110602 3.168515 4.521887 42 H 3.386796 7.811456 4.655404 6.930102 6.061781 43 H 2.135471 7.896385 3.966925 6.556767 4.570910 44 H 2.819416 5.160186 2.701098 3.632030 2.565427 45 H 4.112996 4.601944 3.798867 2.537815 3.069540 46 H 4.259718 7.385592 6.174105 2.651620 3.061358 47 H 4.433978 8.584141 6.758958 3.894234 2.513430 48 H 3.078394 7.834863 5.639101 3.746123 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.336531 0.000000 38 H 4.726907 2.457888 0.000000 39 H 6.291191 4.956979 4.302729 0.000000 40 H 4.746808 4.297688 4.956386 2.472554 0.000000 41 H 8.220988 8.792670 10.069135 7.338926 5.460022 42 H 11.094497 12.212327 13.880894 11.576824 9.511302 43 H 9.717041 11.122206 13.085543 11.532235 9.240342 44 H 5.987106 7.000605 8.946546 8.243207 6.075976 45 H 4.834379 5.445714 7.241115 6.599392 4.560235 46 H 5.817927 6.899933 8.476346 6.380618 4.040417 47 H 5.393606 7.007489 8.907947 7.554371 5.156250 48 H 6.714616 8.126049 9.937126 8.085986 5.700127 41 42 43 44 45 41 H 0.000000 42 H 4.287759 0.000000 43 H 4.950524 2.518989 0.000000 44 H 4.472798 5.981302 4.536152 0.000000 45 H 4.538872 7.176423 6.086299 1.772181 0.000000 46 H 3.517620 6.437184 6.084141 4.762050 4.409247 47 H 4.911598 6.910477 6.007698 4.909557 4.851900 48 H 3.562835 5.173285 4.576082 4.425281 4.755251 46 47 48 46 H 0.000000 47 H 1.776091 0.000000 48 H 1.774396 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320480 0.0729749 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4917421392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4492880089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000834 0.000085 -0.000050 Rot= 1.000000 -0.000001 -0.000009 0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3088 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3040 2471. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543445 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 0.000013634 0.000004860 -0.000002583 2 9 -0.000012627 0.000002996 0.000008898 3 9 -0.000019438 0.000008794 0.000010273 4 8 -0.000023685 0.000010807 -0.000016268 5 7 -0.000003318 -0.000050819 0.000042693 6 7 -0.000019689 0.000013903 -0.000016670 7 7 0.000018010 0.000005704 0.000003112 8 7 0.000008307 0.000009102 0.000012939 9 7 -0.000014153 -0.000005688 -0.000009786 10 6 -0.000015059 0.000014707 -0.000018725 11 6 0.000038142 0.000011471 0.000018342 12 6 -0.000004782 0.000026337 -0.000013024 13 6 0.000025934 -0.000024895 -0.000017290 14 6 0.000017519 0.000005921 0.000008965 15 6 -0.000001568 -0.000004299 -0.000003546 16 6 -0.000031867 0.000005765 -0.000028347 17 6 0.000013143 0.000000846 0.000009639 18 6 0.000003638 -0.000035494 0.000001973 19 6 0.000035395 -0.000002226 0.000017344 20 6 0.000009558 0.000014332 0.000011233 21 6 0.000007397 -0.000008756 -0.000026152 22 6 -0.000009204 0.000003016 -0.000003731 23 6 -0.000014675 -0.000002214 -0.000006070 24 6 -0.000001098 -0.000001512 -0.000010162 25 6 -0.000023628 0.000013844 0.000014032 26 6 -0.000003713 -0.000006593 -0.000002666 27 6 -0.000005412 0.000007050 0.000003441 28 6 0.000009243 0.000001997 -0.000023687 29 6 0.000005783 -0.000013171 0.000007967 30 6 0.000003004 0.000009764 -0.000010586 31 6 0.000014477 -0.000001779 0.000005232 32 1 0.000000719 -0.000007433 -0.000009916 33 1 -0.000002618 -0.000000232 -0.000007144 34 1 -0.000004825 -0.000011182 0.000023415 35 1 0.000007670 -0.000004418 0.000007405 36 1 -0.000005867 0.000005839 -0.000004834 37 1 0.000001778 0.000000072 0.000004002 38 1 0.000002250 -0.000001815 0.000001249 39 1 0.000001416 -0.000005458 0.000001172 40 1 0.000002017 -0.000005921 -0.000001029 41 1 -0.000000611 -0.000002133 0.000000969 42 1 0.000000121 0.000001493 0.000001500 43 1 0.000000259 0.000003699 -0.000000525 44 1 -0.000016900 0.000007416 -0.000001236 45 1 0.000009160 -0.000001889 0.000013538 46 1 -0.000005327 0.000005031 0.000001997 47 1 -0.000004586 0.000001683 0.000001598 48 1 -0.000003924 0.000001478 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050819 RMS 0.000013183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032885 RMS 0.000007402 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 3.76D-08 DEPred=-6.68D-10 R=-5.64D+01 Trust test=-5.64D+01 RLast= 1.48D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00000 0.00003 0.00245 0.00331 0.00471 Eigenvalues --- 0.00600 0.00781 0.00897 0.01131 0.01495 Eigenvalues --- 0.01537 0.01737 0.01900 0.01912 0.01991 Eigenvalues --- 0.02083 0.02109 0.02142 0.02151 0.02184 Eigenvalues --- 0.02199 0.02210 0.02239 0.02247 0.02265 Eigenvalues --- 0.02350 0.02368 0.02416 0.02490 0.02521 Eigenvalues --- 0.02702 0.03137 0.03406 0.04053 0.04198 Eigenvalues --- 0.04489 0.04884 0.05085 0.05345 0.05442 Eigenvalues --- 0.05594 0.05648 0.06304 0.06680 0.07202 Eigenvalues --- 0.07686 0.08325 0.08438 0.08764 0.10139 Eigenvalues --- 0.11401 0.12425 0.14117 0.14380 0.14597 Eigenvalues --- 0.15083 0.15375 0.15587 0.15722 0.15913 Eigenvalues --- 0.15928 0.15967 0.16047 0.16191 0.17579 Eigenvalues --- 0.18422 0.18778 0.19045 0.20090 0.21320 Eigenvalues --- 0.21467 0.21830 0.22137 0.22454 0.22827 Eigenvalues --- 0.23027 0.23434 0.23865 0.24030 0.24548 Eigenvalues --- 0.24933 0.25291 0.25517 0.26003 0.26698 Eigenvalues --- 0.28401 0.29249 0.29805 0.30084 0.31343 Eigenvalues --- 0.32412 0.33115 0.33468 0.34203 0.34512 Eigenvalues --- 0.34637 0.34831 0.34940 0.35082 0.35218 Eigenvalues --- 0.35416 0.35500 0.35515 0.35574 0.35656 Eigenvalues --- 0.35832 0.35933 0.36262 0.36966 0.37090 Eigenvalues --- 0.37810 0.38939 0.39584 0.40293 0.41266 Eigenvalues --- 0.42326 0.42836 0.43717 0.44283 0.44616 Eigenvalues --- 0.45418 0.45906 0.46142 0.46692 0.46999 Eigenvalues --- 0.48043 0.48606 0.49131 0.49534 0.50041 Eigenvalues --- 0.51409 0.52279 0.52890 0.54318 0.60064 Eigenvalues --- 0.61639 0.64546 1.26266 Eigenvalue 1 is 1.22D-07 Eigenvector: D63 D65 D67 D64 D66 1 0.32199 0.31377 0.30973 0.27241 0.26419 D68 D73 D75 D74 D76 1 0.26016 -0.25183 -0.24297 -0.23687 -0.22801 Eigenvalue 2 is 2.99D-05 Eigenvector: D15 D14 D16 D30 D36 1 0.28156 0.27644 0.27606 -0.23360 -0.21564 D32 D31 D33 D38 D37 1 -0.20716 -0.20387 -0.19312 -0.18919 -0.18590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-2.59112254D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00674 0.18628 0.26914 -0.00799 0.54584 Iteration 1 RMS(Cart)= 0.00042538 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 3.27617 -0.00002 -0.00007 -0.00001 -0.00007 3.27610 R2 3.24693 0.00001 0.00001 0.00000 0.00001 3.24694 R3 2.56043 0.00001 0.00004 0.00000 0.00004 2.56046 R4 2.54054 -0.00002 -0.00006 -0.00001 -0.00006 2.54048 R5 2.65323 -0.00002 -0.00009 -0.00001 -0.00009 2.65314 R6 1.84040 0.00003 0.00007 0.00000 0.00006 1.84047 R7 2.55549 -0.00003 -0.00007 0.00000 -0.00007 2.55542 R8 2.54065 0.00003 0.00006 0.00001 0.00007 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49442 0.00001 0.00001 0.00000 0.00001 2.49443 R11 2.56903 -0.00002 -0.00004 0.00000 -0.00004 2.56898 R12 2.49654 0.00000 -0.00001 0.00000 -0.00002 2.49653 R13 2.46179 0.00002 0.00005 0.00001 0.00005 2.46185 R14 2.60709 0.00001 0.00001 0.00000 0.00000 2.60709 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19164 R16 2.04238 -0.00001 -0.00001 0.00000 -0.00001 2.04237 R17 2.04181 0.00001 0.00002 0.00000 0.00002 2.04184 R18 2.93570 0.00003 0.00014 0.00000 0.00013 2.93583 R19 2.06060 0.00002 0.00004 0.00000 0.00004 2.06064 R20 2.06043 0.00001 0.00004 0.00000 0.00004 2.06047 R21 2.95543 -0.00001 -0.00005 0.00000 -0.00005 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88415 R23 2.90167 0.00000 0.00001 0.00001 0.00002 2.90169 R24 2.84676 -0.00001 -0.00002 0.00000 -0.00002 2.84675 R25 2.06397 -0.00001 -0.00003 0.00000 -0.00003 2.06394 R26 2.06357 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78684 -0.00001 -0.00002 0.00000 -0.00002 2.78682 R32 2.71279 0.00002 0.00006 0.00000 0.00006 2.71284 R33 2.64594 -0.00002 -0.00004 0.00001 -0.00004 2.64590 R34 2.64516 -0.00002 -0.00004 0.00000 -0.00004 2.64512 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00001 0.00000 0.00000 2.61944 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63373 0.00000 -0.00001 0.00000 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61793 0.00001 0.00002 0.00000 0.00002 2.61796 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61731 -0.00002 -0.00003 0.00000 -0.00003 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61586 0.00001 0.00002 0.00000 0.00002 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56312 0.00001 0.00003 0.00000 0.00003 1.56315 A2 1.86165 0.00000 0.00002 -0.00001 0.00000 1.86166 A3 1.91285 -0.00002 -0.00005 0.00001 -0.00005 1.91280 A4 2.11190 0.00001 0.00005 0.00000 0.00004 2.11194 A5 2.25651 0.00001 0.00000 0.00000 0.00001 2.25652 A6 1.78805 0.00001 0.00002 0.00000 0.00002 1.78807 A7 1.78567 -0.00002 -0.00005 0.00001 -0.00004 1.78563 A8 1.95789 0.00001 0.00004 -0.00001 0.00003 1.95792 A9 2.00925 0.00002 0.00003 0.00000 0.00003 2.00928 A10 2.12267 -0.00001 -0.00001 -0.00001 -0.00002 2.12265 A11 2.15124 -0.00001 -0.00002 0.00000 -0.00001 2.15123 A12 1.92894 0.00002 0.00005 -0.00001 0.00004 1.92897 A13 2.14437 -0.00001 -0.00004 0.00000 -0.00004 2.14433 A14 2.20985 -0.00001 0.00000 0.00001 0.00001 2.20986 A15 1.95458 0.00000 -0.00002 -0.00001 -0.00003 1.95456 A16 1.90144 0.00001 0.00009 0.00000 0.00009 1.90153 A17 1.85956 -0.00001 -0.00009 0.00001 -0.00008 1.85948 A18 1.93090 0.00000 0.00002 0.00000 0.00002 1.93092 A19 1.91789 0.00000 -0.00003 0.00000 -0.00003 1.91785 A20 1.89735 0.00000 0.00003 0.00000 0.00003 1.89739 A21 1.91393 0.00001 0.00007 0.00000 0.00007 1.91400 A22 1.92945 -0.00001 -0.00004 0.00000 -0.00004 1.92941 A23 1.86917 0.00001 0.00006 0.00000 0.00007 1.86924 A24 1.91536 0.00000 -0.00009 0.00000 -0.00009 1.91527 A25 1.90802 -0.00001 -0.00009 -0.00001 -0.00010 1.90793 A26 1.92732 0.00001 0.00009 0.00000 0.00010 1.92741 A27 1.94373 0.00001 0.00007 0.00000 0.00007 1.94380 A28 1.92669 -0.00001 0.00002 0.00000 0.00002 1.92671 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 -0.00001 1.91493 A31 1.90251 0.00000 -0.00003 0.00000 -0.00003 1.90248 A32 1.88990 0.00000 -0.00007 0.00000 -0.00007 1.88983 A33 1.92244 0.00000 -0.00003 -0.00001 -0.00003 1.92241 A34 1.92578 0.00000 -0.00002 0.00000 -0.00001 1.92577 A35 1.92865 0.00000 0.00000 0.00001 0.00001 1.92866 A36 1.89886 0.00000 0.00001 0.00000 0.00001 1.89888 A37 1.89634 0.00000 0.00003 0.00000 0.00003 1.89637 A38 1.89103 0.00000 0.00000 0.00000 -0.00001 1.89103 A39 1.98471 -0.00001 -0.00004 0.00000 -0.00004 1.98467 A40 2.14564 0.00001 0.00002 0.00000 0.00002 2.14566 A41 2.15274 0.00000 0.00002 0.00000 0.00002 2.15276 A42 1.92598 0.00000 0.00000 -0.00001 0.00000 1.92597 A43 2.11018 -0.00001 -0.00010 0.00001 -0.00009 2.11009 A44 2.24680 0.00001 0.00010 0.00000 0.00010 2.24690 A45 1.99297 -0.00001 -0.00003 0.00001 -0.00003 1.99294 A46 2.08171 0.00001 0.00002 0.00000 0.00002 2.08173 A47 2.20846 0.00000 0.00002 -0.00001 0.00001 2.20847 A48 2.11347 0.00000 0.00002 0.00000 0.00001 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07929 0.00000 -0.00002 0.00001 -0.00002 2.07928 A51 2.10636 0.00001 0.00003 0.00000 0.00002 2.10638 A52 2.10004 0.00000 0.00003 0.00000 0.00002 2.10007 A53 2.07663 -0.00001 -0.00005 0.00001 -0.00005 2.07659 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09953 0.00000 0.00001 0.00000 0.00001 2.09955 A56 2.09548 0.00000 -0.00001 0.00000 -0.00001 2.09547 A57 2.09184 0.00001 0.00003 -0.00001 0.00003 2.09187 A58 2.09325 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09809 -0.00001 -0.00002 0.00001 -0.00002 2.09807 A60 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09528 0.00000 -0.00002 0.00000 -0.00002 2.09526 A62 2.09966 0.00000 0.00003 0.00000 0.00003 2.09969 A63 2.10621 0.00001 0.00003 0.00000 0.00002 2.10623 A64 2.08501 0.00000 0.00004 0.00000 0.00004 2.08505 A65 2.09194 -0.00001 -0.00006 0.00000 -0.00006 2.09188 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13984 0.00000 0.00001 0.00000 0.00001 2.13985 A68 2.04391 0.00000 -0.00001 0.00000 -0.00001 2.04390 A69 2.09307 0.00000 0.00001 0.00000 0.00001 2.09309 A70 2.08864 0.00000 -0.00002 0.00000 -0.00002 2.08862 A71 2.10146 0.00000 0.00001 0.00000 0.00001 2.10147 A72 2.06926 0.00000 0.00002 0.00000 0.00002 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13796 0.00000 -0.00002 -0.00001 -0.00002 2.13794 A75 2.06224 0.00000 0.00003 0.00000 0.00003 2.06227 A76 2.10204 0.00000 -0.00001 0.00000 -0.00002 2.10202 A77 2.11891 0.00000 -0.00001 0.00000 -0.00001 2.11889 A78 2.08154 0.00000 -0.00002 0.00000 -0.00002 2.08152 A79 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11852 A80 2.08312 0.00000 0.00002 0.00000 0.00002 2.08314 A81 2.08395 0.00000 0.00000 0.00000 -0.00001 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14122 0.00000 -0.00003 0.00000 -0.00003 3.14119 A85 3.14200 0.00002 0.00025 0.00001 0.00026 3.14226 D1 0.00017 0.00000 -0.00005 0.00000 -0.00005 0.00012 D2 3.12778 0.00000 0.00009 -0.00002 0.00007 3.12785 D3 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D4 -3.11266 0.00000 -0.00005 0.00000 -0.00005 -3.11271 D5 1.25634 0.00000 -0.00006 -0.00004 -0.00010 1.25624 D6 -0.85779 0.00000 0.00003 -0.00004 -0.00001 -0.85780 D7 -2.95827 0.00000 -0.00010 -0.00004 -0.00014 -2.95841 D8 0.00536 0.00000 -0.00004 -0.00002 -0.00006 0.00530 D9 3.08625 0.00000 -0.00011 0.00003 -0.00008 3.08617 D10 -0.00650 0.00000 0.00003 0.00002 0.00005 -0.00645 D11 -3.14105 0.00000 -0.00008 0.00000 -0.00008 -3.14113 D12 -3.08086 0.00000 0.00011 -0.00003 0.00008 -3.08078 D13 0.06777 0.00000 0.00000 -0.00005 -0.00005 0.06772 D14 -1.58743 0.00000 0.00015 -0.00007 0.00009 -1.58735 D15 2.55406 0.00000 0.00008 -0.00006 0.00002 2.55408 D16 0.51003 0.00000 0.00005 -0.00007 -0.00002 0.51001 D17 1.48026 0.00000 0.00007 -0.00001 0.00005 1.48031 D18 -0.66143 0.00000 -0.00001 -0.00001 -0.00002 -0.66145 D19 -2.70547 0.00000 -0.00004 -0.00001 -0.00006 -2.70552 D20 -0.00268 0.00000 0.00004 0.00001 0.00004 -0.00264 D21 3.13181 0.00001 0.00020 0.00001 0.00021 3.13202 D22 -0.00102 0.00000 -0.00002 0.00000 -0.00002 -0.00104 D23 -3.13539 -0.00001 -0.00019 0.00001 -0.00018 -3.13558 D24 0.00446 0.00000 -0.00001 -0.00001 -0.00002 0.00444 D25 3.13869 0.00000 0.00011 0.00001 0.00011 3.13880 D26 -0.00846 0.00000 0.00009 0.00001 0.00011 -0.00835 D27 -3.13600 0.00000 -0.00004 0.00002 -0.00002 -3.13602 D28 0.01515 0.00000 -0.00011 -0.00001 -0.00012 0.01503 D29 -3.13681 0.00000 0.00021 0.00000 0.00021 -3.13660 D30 0.94798 0.00000 -0.00006 0.00001 -0.00005 0.94793 D31 3.07059 -0.00001 -0.00013 0.00001 -0.00012 3.07048 D32 -1.09638 -0.00001 -0.00012 0.00001 -0.00012 -1.09649 D33 3.07286 0.00001 0.00005 0.00000 0.00005 3.07291 D34 -1.08772 0.00000 -0.00001 0.00001 -0.00001 -1.08772 D35 1.02850 0.00000 -0.00001 0.00000 -0.00001 1.02849 D36 -1.11511 0.00001 0.00008 0.00000 0.00009 -1.11503 D37 1.00750 0.00000 0.00002 0.00001 0.00002 1.00752 D38 3.12371 0.00000 0.00002 0.00000 0.00002 3.12373 D39 -1.03994 0.00000 -0.00028 -0.00002 -0.00030 -1.04024 D40 1.09175 0.00000 -0.00021 -0.00003 -0.00024 1.09151 D41 -3.12833 -0.00001 -0.00028 -0.00003 -0.00031 -3.12864 D42 3.12996 0.00000 -0.00027 -0.00003 -0.00030 3.12966 D43 -1.02153 0.00000 -0.00021 -0.00003 -0.00024 -1.02178 D44 1.04157 -0.00001 -0.00028 -0.00003 -0.00031 1.04126 D45 1.02539 0.00000 -0.00017 -0.00002 -0.00018 1.02521 D46 -3.12610 0.00000 -0.00010 -0.00002 -0.00013 -3.12623 D47 -1.06300 0.00000 -0.00017 -0.00002 -0.00019 -1.06319 D48 -0.02945 -0.00001 -0.00028 -0.00001 -0.00030 -0.02975 D49 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D50 2.04295 0.00000 -0.00022 -0.00002 -0.00023 2.04272 D51 -1.06647 0.00001 0.00007 -0.00001 0.00006 -1.06641 D52 -2.13128 0.00000 -0.00032 -0.00002 -0.00034 -2.13163 D53 1.04248 0.00000 -0.00004 -0.00001 -0.00005 1.04243 D54 1.00616 0.00000 -0.00002 -0.00005 -0.00007 1.00609 D55 3.10291 0.00000 -0.00003 -0.00005 -0.00008 3.10283 D56 -1.08929 0.00000 -0.00004 -0.00004 -0.00009 -1.08938 D57 -1.13231 0.00000 -0.00009 -0.00004 -0.00014 -1.13245 D58 0.96444 0.00000 -0.00011 -0.00004 -0.00015 0.96429 D59 3.05543 0.00000 -0.00012 -0.00004 -0.00016 3.05527 D60 3.08407 0.00000 0.00001 -0.00004 -0.00004 3.08403 D61 -1.10236 0.00000 -0.00001 -0.00004 -0.00005 -1.10241 D62 0.98862 0.00000 -0.00002 -0.00004 -0.00006 0.98856 D63 2.36904 -0.00001 0.00007 0.00011 0.00018 2.36923 D64 -0.78787 0.00000 0.00022 0.00010 0.00032 -0.78756 D65 -1.76559 0.00000 0.00018 0.00011 0.00028 -1.76530 D66 1.36068 0.00001 0.00033 0.00009 0.00042 1.36110 D67 0.30900 0.00000 0.00010 0.00011 0.00021 0.30921 D68 -2.84791 0.00000 0.00025 0.00009 0.00034 -2.84757 D69 -0.01471 0.00000 0.00007 0.00001 0.00008 -0.01464 D70 3.13813 -0.00001 -0.00028 0.00000 -0.00028 3.13785 D71 3.10401 0.00000 0.00011 0.00000 0.00011 3.10412 D72 -0.02633 0.00000 -0.00024 -0.00001 -0.00025 -0.02657 D73 2.83223 0.00000 -0.00003 -0.00007 -0.00010 2.83212 D74 -0.30725 -0.00001 -0.00014 -0.00006 -0.00019 -0.30745 D75 -0.32113 0.00001 0.00033 -0.00006 0.00027 -0.32086 D76 2.82257 0.00000 0.00022 -0.00005 0.00018 2.82275 D77 3.13212 0.00000 -0.00002 0.00001 -0.00001 3.13210 D78 -0.02828 0.00000 -0.00007 0.00000 -0.00007 -0.02835 D79 -0.01157 0.00000 0.00008 0.00000 0.00007 -0.01150 D80 3.11122 0.00000 0.00003 -0.00001 0.00002 3.11124 D81 -3.13579 0.00000 0.00006 -0.00001 0.00005 -3.13574 D82 -0.00033 0.00000 -0.00002 -0.00001 -0.00004 -0.00037 D83 0.00788 0.00000 -0.00004 0.00000 -0.00004 0.00784 D84 -3.13986 0.00000 -0.00012 0.00000 -0.00012 -3.13998 D85 0.00733 0.00000 -0.00005 0.00000 -0.00006 0.00727 D86 3.13918 0.00000 -0.00004 0.00000 -0.00005 3.13913 D87 -3.11571 0.00000 -0.00001 0.00001 0.00000 -3.11571 D88 0.01614 0.00000 0.00000 0.00001 0.00001 0.01614 D89 3.13835 0.00000 0.00002 0.00001 0.00003 3.13838 D90 0.00070 0.00000 0.00000 0.00001 0.00000 0.00070 D91 0.00648 0.00000 0.00001 0.00001 0.00002 0.00650 D92 -3.13117 0.00000 -0.00001 0.00000 -0.00001 -3.13118 D93 3.14120 0.00000 0.00001 -0.00001 0.00000 3.14121 D94 0.00256 0.00000 0.00004 -0.00001 0.00003 0.00259 D95 -0.00434 0.00000 0.00004 0.00000 0.00004 -0.00430 D96 3.14021 0.00000 0.00007 -0.00001 0.00006 3.14027 D97 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D98 -3.13544 0.00000 0.00007 0.00000 0.00007 -3.13537 D99 3.13862 0.00000 -0.00005 0.00000 -0.00005 3.13857 D100 0.00319 0.00000 0.00004 0.00000 0.00004 0.00323 D101 -3.10951 0.00000 0.00022 0.00000 0.00023 -3.10929 D102 0.02648 0.00000 0.00021 -0.00001 0.00020 0.02668 D103 0.00164 0.00000 -0.00005 0.00000 -0.00005 0.00159 D104 3.13763 0.00000 -0.00006 -0.00002 -0.00008 3.13755 D105 -0.02242 0.00000 -0.00027 0.00000 -0.00028 -0.02270 D106 3.10844 0.00000 -0.00026 0.00000 -0.00026 3.10818 D107 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D108 -0.00194 0.00000 0.00002 0.00001 0.00003 -0.00191 D109 3.13947 0.00000 -0.00004 0.00000 -0.00004 3.13943 D110 -0.00025 0.00000 0.00003 0.00000 0.00003 -0.00022 D111 0.00352 0.00000 -0.00002 0.00001 -0.00001 0.00351 D112 -3.13620 0.00000 0.00004 0.00001 0.00005 -3.13614 D113 -3.14066 0.00000 0.00009 0.00000 0.00009 -3.14057 D114 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D115 -0.00094 0.00000 0.00002 0.00000 0.00002 -0.00092 D116 3.14001 0.00000 -0.00005 -0.00001 -0.00006 3.13995 D117 0.00067 0.00000 -0.00005 0.00001 -0.00005 0.00063 D118 3.14123 0.00000 -0.00004 0.00000 -0.00004 3.14119 D119 -3.14027 0.00000 0.00003 0.00001 0.00004 -3.14024 D120 0.00028 0.00000 0.00004 0.00001 0.00004 0.00032 D121 3.13184 0.00000 0.00005 -0.00001 0.00004 3.13188 D122 0.00079 0.00000 0.00003 -0.00001 0.00002 0.00081 D123 -0.00873 0.00000 0.00004 0.00000 0.00004 -0.00870 D124 -3.13979 0.00000 0.00002 0.00000 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001785 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-3.822311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992673 7.927523 6.675672 2 9 0 -2.010677 10.811537 2.836257 3 9 0 2.407180 9.474625 -0.004163 4 8 0 1.072894 8.393773 4.466390 5 7 0 1.118817 11.166230 5.086165 6 7 0 2.148001 10.902795 5.922835 7 7 0 2.708353 12.540719 4.467691 8 7 0 -0.510857 7.358557 6.485691 9 7 0 3.788387 4.283169 11.980795 10 6 0 3.072193 11.751554 5.513128 11 6 0 1.473314 12.137982 4.227275 12 6 0 -0.104770 10.395529 5.143729 13 6 0 -0.064934 9.168872 4.191194 14 6 0 -1.365027 8.318356 4.370712 15 6 0 -1.372486 7.102811 3.432533 16 6 0 -1.498558 7.858754 5.799095 17 6 0 -2.208963 7.236594 8.039732 18 6 0 -0.890544 7.008236 7.764929 19 6 0 2.997358 4.745932 11.270036 20 6 0 0.110092 6.430797 8.681498 21 6 0 -0.108062 6.400872 10.064225 22 6 0 0.832911 5.846164 10.916720 23 6 0 2.017534 5.318180 10.390631 24 6 0 2.251359 5.350734 9.011658 25 6 0 1.301013 5.904262 8.167945 26 6 0 0.060033 9.653231 2.749272 27 6 0 1.185289 9.327908 1.994046 28 6 0 1.309313 9.803231 0.698703 29 6 0 0.347756 10.603640 0.104574 30 6 0 -0.780507 10.934493 0.846705 31 6 0 -0.902811 10.458352 2.140736 32 1 0 4.040903 11.807693 5.989073 33 1 0 0.809338 12.516167 3.463351 34 1 0 0.910248 7.951765 5.318870 35 1 0 -2.220246 8.955257 4.134409 36 1 0 -2.757297 7.023033 8.945048 37 1 0 -1.011134 6.828715 10.485444 38 1 0 0.658530 5.828408 11.986332 39 1 0 3.170298 4.942168 8.607130 40 1 0 1.476049 5.926015 7.098829 41 1 0 1.959713 8.708912 2.426528 42 1 0 0.479616 10.958134 -0.910408 43 1 0 -1.564739 11.557518 0.433684 44 1 0 -0.944796 11.045876 4.897823 45 1 0 -0.212264 10.060378 6.175713 46 1 0 -0.492076 6.482667 3.613475 47 1 0 -2.268034 6.499915 3.599374 48 1 0 -1.364397 7.424974 2.388874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901322 0.000000 3 F 8.727665 5.419666 0.000000 4 O 4.650500 4.243975 4.788988 0.000000 5 N 5.469928 3.870611 5.516598 2.841258 0.000000 6 N 5.987114 5.179758 6.102143 3.093910 1.352269 7 N 7.658881 5.284022 5.430389 4.457790 2.190514 8 N 2.553278 5.243176 7.423671 2.767221 4.371828 9 N 9.349246 12.644022 13.133856 8.985390 10.101437 10 C 7.263424 5.821068 6.005593 4.045683 2.083405 11 C 6.608151 3.979018 5.086320 3.773144 1.344493 12 C 4.096082 3.021585 5.801617 2.419237 1.447225 13 C 4.035497 2.884462 4.879125 1.403982 2.488309 14 C 2.848653 2.997894 5.891183 2.440963 3.846004 15 C 3.717944 3.810181 5.632251 2.952173 5.045043 16 C 1.733637 4.214214 7.179390 2.945287 4.277653 17 C 1.718209 6.316303 9.540535 4.987827 5.936304 18 C 2.539787 6.325473 8.793000 4.081073 5.338747 19 C 8.192141 11.532589 12.239952 7.956123 9.109851 20 C 3.986311 7.606273 9.485896 4.748410 6.030611 21 C 4.704672 8.678562 10.823440 6.058223 6.999639 22 C 6.078950 9.901253 11.615065 6.939356 7.898114 23 C 6.761048 10.172120 11.201768 6.741532 7.946366 24 C 6.292578 9.280134 9.915432 5.595384 7.107189 25 C 4.975561 7.967154 8.986349 4.466678 6.100727 26 C 5.264381 2.374253 3.622486 2.358096 2.978466 27 C 6.429158 3.622799 2.346782 2.645321 3.597922 28 C 7.599311 4.075311 1.344363 4.029632 4.598248 29 C 7.842156 3.614903 2.351111 4.943155 5.072209 30 C 6.921879 2.342383 3.607844 4.795047 4.651254 31 C 5.598059 1.354938 4.065015 3.684367 3.641926 32 H 8.062154 6.895955 6.635597 4.773101 3.124948 33 H 6.769782 3.354325 4.881366 4.250845 2.133455 34 H 4.132105 4.782622 5.735381 0.973934 3.229619 35 H 2.847965 2.274838 6.229815 3.357119 4.116259 36 H 2.454296 7.226861 10.619346 6.050427 6.861582 37 H 4.432633 8.681706 11.345377 6.559085 7.245891 38 H 6.777955 10.755469 12.654037 7.956276 8.735932 39 H 7.115130 9.725994 9.761141 5.784324 7.439402 40 H 4.914730 7.361732 7.994506 3.630715 5.624791 41 H 6.572057 4.511420 2.587432 2.246508 3.717417 42 H 8.876374 4.501172 2.595685 5.986475 6.034135 43 H 7.360589 2.554938 4.506250 5.764469 5.385180 44 H 4.132635 2.332610 6.142804 3.360187 2.075683 45 H 3.539732 3.866587 6.737616 2.711271 2.044945 46 H 4.209233 4.652884 5.517681 2.613220 5.167161 47 H 3.467964 4.386190 6.609993 3.937031 5.954478 48 H 4.613077 3.476584 4.914518 3.345897 5.238199 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466313 6.425763 0.000000 9 N 9.121907 11.216074 7.624806 0.000000 10 C 1.319994 1.359448 5.751743 9.905575 0.000000 11 C 2.203591 1.321105 5.646262 11.277176 2.087859 12 C 2.437067 3.601739 3.344991 9.963085 3.473953 13 C 3.301840 4.374577 2.956484 9.969756 4.273093 14 C 4.629231 5.867724 2.474663 10.037617 5.725460 15 C 5.747635 6.877183 3.182701 10.375826 6.759797 16 C 4.751724 6.433625 1.302753 8.885381 6.010610 17 C 6.074982 8.066796 2.305099 7.760341 7.393186 18 C 5.271969 7.377819 1.379615 6.862354 6.578218 19 C 8.198837 10.349595 6.482541 1.159764 9.067873 20 C 5.635784 7.863731 2.463308 5.387719 6.864624 21 C 6.519835 8.772178 3.726300 4.831171 7.710792 22 C 7.227577 9.482843 4.871043 3.508567 8.311848 23 C 7.153052 9.366083 5.079809 2.595339 8.141907 24 C 6.354281 8.517767 4.247552 3.509689 7.340571 25 C 5.544659 7.727552 2.868419 4.832472 6.661529 26 C 3.999065 4.278335 4.421795 11.311905 4.595102 27 C 4.340790 4.331374 5.189424 11.487413 4.671017 28 C 5.404072 4.863788 6.540541 12.802440 5.484742 29 C 6.097748 5.325551 7.210162 13.886357 6.163824 30 C 5.860397 5.278603 6.682678 13.750740 6.106258 31 C 4.879472 4.774042 5.351727 12.528645 5.370852 32 H 2.099120 2.151190 6.384352 9.622003 1.080775 33 H 3.231725 2.148385 6.121959 12.214901 3.147495 34 H 3.256590 5.001619 1.932073 8.131636 4.376087 35 H 5.106168 6.103909 3.316624 10.931507 6.142479 36 H 6.946097 8.964647 3.347762 7.718069 8.253480 37 H 6.884451 9.092575 4.065592 5.634827 8.101347 38 H 8.045740 10.285274 5.828025 3.490530 9.100099 39 H 6.616615 8.665236 4.887774 3.492553 7.479987 40 H 5.157791 7.224663 2.525056 5.646188 6.244920 41 H 4.131917 4.405628 4.940038 10.687154 4.474638 42 H 7.034187 6.032894 8.284942 14.889131 6.972287 43 H 6.659119 5.958122 7.441016 14.659736 6.880373 44 H 3.261367 3.970525 4.038062 10.876843 4.124655 45 H 2.518822 4.195168 2.735887 9.114840 3.753232 46 H 5.642754 6.904522 3.002859 9.652575 6.638815 47 H 6.654711 7.874625 3.486512 10.575557 7.730472 48 H 6.076269 6.861459 4.185313 11.332566 6.939999 11 12 13 14 15 11 C 0.000000 12 C 2.523169 0.000000 13 C 3.344118 1.553576 0.000000 14 C 4.760914 2.549599 1.563920 0.000000 15 C 5.838076 3.921388 2.560052 1.535508 0.000000 16 C 5.441914 2.967722 2.521315 1.506434 2.487561 17 C 7.219251 4.774236 4.810592 3.917160 4.684429 18 C 6.664617 4.354524 4.256942 3.669095 4.360146 19 C 10.323061 8.892287 8.891008 8.910291 9.277762 20 C 7.366847 5.317995 5.262178 4.931707 5.495569 21 C 8.335776 6.337868 6.492779 6.137817 6.787550 22 C 9.205746 7.409682 7.555078 7.334363 7.902911 23 C 9.208302 7.603527 7.589303 7.528758 7.943065 24 C 8.340408 6.779540 6.571169 6.589644 6.879583 25 C 7.376845 5.594067 5.323348 5.230163 5.568505 26 C 3.218049 2.512288 1.526225 2.538062 3.003931 27 C 3.600942 3.567151 2.532945 3.629304 3.682732 28 C 4.234239 4.701990 3.806372 4.779185 4.685951 29 C 4.540678 5.063712 4.350786 5.133818 5.127411 30 C 4.237493 4.383095 3.849035 4.427693 4.660336 31 C 3.580610 3.107859 2.563040 3.125063 3.626153 32 H 3.131379 4.460427 5.201312 6.634655 7.614236 33 H 1.080494 2.855936 3.535320 4.813812 5.836585 34 H 4.362687 2.651965 1.924573 2.492042 3.080563 35 H 4.876551 2.751064 2.166616 1.092192 2.154735 36 H 8.143596 5.732333 5.869630 4.953869 5.684354 37 H 8.574700 6.486723 6.781534 6.303508 7.067479 38 H 10.033821 8.262108 8.511538 8.263915 8.883502 39 H 8.593172 7.242952 6.916085 7.065058 7.216766 40 H 6.843563 5.128153 4.620074 4.608430 4.789648 41 H 3.903562 3.806567 2.724850 3.871212 3.833426 42 H 5.364259 6.108242 5.433631 6.185578 6.095484 43 H 4.894695 5.066188 4.698290 5.102180 5.373497 44 H 2.736711 1.090443 2.190120 2.809592 4.228209 45 H 3.309687 1.090354 2.180551 2.760712 4.197422 46 H 6.018479 4.219262 2.780630 2.169148 1.091989 47 H 6.795568 4.715989 3.511016 2.171891 1.092395 48 H 5.800411 4.242650 2.824560 2.173893 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226559 1.365977 0.000000 19 C 7.735252 6.613928 5.702594 0.000000 20 C 3.596535 2.537555 1.474722 4.227955 0.000000 21 C 4.717015 3.034928 2.503584 3.719737 1.400150 22 C 5.972969 4.411729 3.775512 2.453604 2.420843 23 C 6.316615 5.202914 4.267027 1.435575 2.792380 24 C 5.538285 4.939188 3.764731 2.454093 2.420860 25 C 4.155610 3.756524 2.486785 3.720522 1.399739 26 C 3.866623 6.243192 5.749471 10.262207 6.751140 27 C 4.882607 7.241882 6.556909 10.503432 7.366907 28 C 6.138333 8.535608 7.910937 11.839715 8.748512 29 C 6.585655 8.991137 8.552272 12.884125 9.541108 30 C 5.873835 8.213073 7.955465 12.697101 9.080772 31 C 4.527296 6.847182 6.598106 11.453697 7.747821 32 H 6.805574 8.010054 7.106871 8.879528 7.184110 33 H 5.698559 7.610997 7.192390 11.229795 8.046721 34 H 2.457970 4.200480 3.180614 7.074586 3.776355 35 H 2.119984 4.266788 4.328935 9.790761 5.699070 36 H 3.489967 1.079757 2.208544 6.611113 2.939748 37 H 4.822907 2.753664 2.729097 4.584930 2.160951 38 H 6.859828 5.077515 4.648856 2.674874 3.403760 39 H 6.179785 5.875608 4.633397 2.675722 3.403881 40 H 3.777972 4.022714 2.686197 4.594121 2.150695 41 H 4.904755 7.145183 6.286079 9.746259 6.909093 42 H 7.650932 10.058992 9.630187 13.903010 10.613105 43 H 6.517121 8.771395 8.654343 13.588118 9.854682 44 H 3.358078 5.097091 4.952351 9.789534 6.060358 45 H 2.577506 3.928756 3.507312 8.031010 4.422299 46 H 2.771923 4.807063 4.203519 8.591585 5.103936 47 H 2.697649 4.501440 4.416754 9.467833 5.611439 48 H 3.440316 5.716727 5.412963 10.250717 6.539084 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407680 1.399595 0.000000 24 C 2.788827 2.426253 1.399035 0.000000 25 C 2.414124 2.788952 2.407743 1.386146 0.000000 26 C 8.007162 9.044242 9.000825 7.907647 6.704985 27 C 8.681480 9.584405 9.342012 8.136418 7.060579 28 C 10.064691 10.967826 10.702838 9.477205 8.425652 29 C 10.819690 11.822498 11.684486 10.514413 9.381408 30 C 10.294104 11.397342 11.421845 10.345870 9.123405 31 C 8.937362 10.064934 10.149411 9.123931 7.869169 32 H 7.940685 8.373335 8.098241 7.350564 6.863307 33 H 9.044887 10.002109 10.062701 9.176413 8.129713 34 H 5.095157 5.981259 5.821049 4.711754 3.530184 35 H 6.793301 8.061512 8.386145 7.534945 6.162569 36 H 2.942463 4.261703 5.272120 5.280876 4.280820 37 H 1.084442 2.133521 3.385785 3.873026 3.401682 38 H 2.147061 1.083880 2.157194 3.407926 3.872805 39 H 3.872801 3.408048 2.156647 1.083983 2.147727 40 H 3.395361 3.872505 3.390964 2.142655 1.083569 41 H 8.242401 9.030414 8.656059 7.397727 6.423693 42 H 11.897755 12.889454 12.723512 11.533838 10.422707 43 H 11.020899 12.176302 12.284251 11.254706 9.999532 44 H 6.997707 8.150115 8.470705 7.718399 6.494117 45 H 5.340727 6.428774 6.725026 6.024347 4.851010 46 H 6.462689 7.449706 7.320111 6.160203 4.928785 47 H 6.816861 7.974133 8.116881 7.144113 5.827928 48 H 7.844627 8.946785 8.938912 7.825435 6.543290 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405834 1.385362 0.000000 29 C 2.824976 2.428798 1.385004 0.000000 30 C 2.442928 2.786012 2.380968 1.390396 0.000000 31 C 1.394848 2.378987 2.720687 2.393947 1.384264 32 H 5.566448 5.501282 6.282314 7.050987 7.102987 33 H 3.044300 3.530607 3.905545 3.892583 3.446177 34 H 3.196981 3.608860 4.993308 5.876881 5.635209 35 H 2.757797 4.039516 4.998092 5.054836 4.098685 36 H 7.296775 8.317022 9.605677 10.030757 9.208169 37 H 8.305038 9.119982 10.488686 11.129201 10.479308 38 H 10.015526 10.600460 11.984712 12.809200 12.338323 39 H 8.135254 8.179722 9.467651 10.597757 10.570762 40 H 5.900499 6.141353 7.484799 8.489571 8.322616 41 H 2.145854 1.081633 2.146144 3.402921 3.867539 42 H 3.907951 3.404624 2.147426 1.083163 2.162386 43 H 3.410005 3.868920 3.377564 2.162368 1.083405 44 H 2.750529 3.990062 4.925219 4.984125 4.055977 45 H 3.461273 4.469453 5.690252 6.121070 5.430038 46 H 3.332289 3.678518 4.771482 5.477236 5.249472 47 H 4.010733 4.743423 5.667734 5.991373 5.427284 48 H 2.669085 3.205923 3.957463 4.272401 3.877620 31 32 33 34 35 31 C 0.000000 32 H 6.408644 0.000000 33 H 2.985861 4.162237 0.000000 34 H 4.435166 5.011821 4.928174 0.000000 35 H 2.823058 7.125879 4.723216 3.494273 0.000000 36 H 7.844692 8.823053 8.540749 5.240476 5.211925 37 H 9.100557 8.398252 9.217972 5.625517 6.805864 38 H 10.991357 9.119178 10.834669 7.001932 8.928451 39 H 9.425112 7.399162 9.455054 4.997814 8.072675 40 H 7.126270 6.511848 7.555878 2.755366 5.623761 41 H 3.366936 5.159993 4.110177 3.168642 4.522124 42 H 3.386793 7.810721 4.654671 6.930195 6.062256 43 H 2.135496 7.896085 3.966627 6.556833 4.571303 44 H 2.819304 5.160270 2.701194 3.632078 2.565202 45 H 4.112940 4.601888 3.798878 2.537807 3.069236 46 H 4.259545 7.385612 6.174085 2.652006 3.061314 47 H 4.434037 8.584046 6.758995 3.894357 2.513415 48 H 3.078313 7.834980 5.639137 3.746518 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726988 2.457856 0.000000 39 H 6.291309 4.956965 4.302721 0.000000 40 H 4.746914 4.297687 4.956365 2.472530 0.000000 41 H 8.220917 8.792452 10.068776 7.338509 5.459747 42 H 11.094712 12.212284 13.880634 11.576491 9.511202 43 H 9.717358 11.122317 13.085461 11.532070 9.240366 44 H 5.987358 7.000740 8.946485 8.243070 6.076009 45 H 4.834446 5.445697 7.240935 6.599210 4.560208 46 H 5.817980 6.900227 8.476833 6.381435 4.041172 47 H 5.393446 7.007558 8.908241 7.555107 5.156908 48 H 6.714547 8.126178 9.937427 8.086685 5.700761 41 42 43 44 45 41 H 0.000000 42 H 4.287753 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472681 5.980986 4.535928 0.000000 45 H 4.538759 7.176196 6.086174 1.772234 0.000000 46 H 3.517994 6.437352 6.084060 4.762077 4.409464 47 H 4.912136 6.911109 6.007959 4.909449 4.851866 48 H 3.563653 5.173863 4.576114 4.425134 4.755303 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774410 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320451 0.0729810 0.0655357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5147582260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4723036100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000939 -0.000114 0.000075 Rot= 1.000000 0.000002 0.000010 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000863 0.000001508 0.000001322 2 9 -0.000000059 0.000001878 0.000001220 3 9 0.000000034 -0.000000647 -0.000001461 4 8 0.000001078 0.000000899 -0.000003287 5 7 -0.000000915 0.000002839 0.000001984 6 7 0.000002248 -0.000000363 -0.000003066 7 7 0.000003235 0.000001599 -0.000000266 8 7 -0.000004892 -0.000001003 -0.000000451 9 7 -0.000003478 -0.000000667 -0.000005012 10 6 0.000003058 -0.000002196 0.000000935 11 6 0.000001322 -0.000005994 0.000002465 12 6 0.000000846 0.000000497 -0.000001334 13 6 -0.000002851 0.000002499 -0.000002044 14 6 0.000000103 -0.000000290 0.000000100 15 6 0.000000032 0.000002023 0.000001558 16 6 0.000002987 0.000001069 -0.000000070 17 6 0.000001542 0.000000701 -0.000000901 18 6 0.000001352 0.000000163 0.000003394 19 6 0.000003995 -0.000005207 0.000001936 20 6 0.000000400 0.000000380 -0.000000246 21 6 0.000001195 -0.000000280 -0.000003815 22 6 0.000002101 -0.000002482 -0.000000879 23 6 -0.000001173 -0.000001338 0.000000038 24 6 -0.000000258 -0.000001933 -0.000000670 25 6 -0.000003459 0.000000002 0.000000250 26 6 -0.000000902 -0.000000007 0.000001476 27 6 0.000000571 0.000000276 -0.000001403 28 6 -0.000004010 0.000001488 0.000002339 29 6 0.000000527 0.000000142 0.000000406 30 6 0.000000735 0.000002145 -0.000000987 31 6 -0.000000904 -0.000000158 0.000002385 32 1 0.000002587 -0.000001756 -0.000000906 33 1 0.000001935 0.000000297 0.000000919 34 1 0.000000173 -0.000002553 0.000001840 35 1 -0.000000169 0.000001852 0.000000619 36 1 -0.000000138 0.000001398 0.000000428 37 1 0.000000484 -0.000000247 0.000000264 38 1 0.000000904 -0.000001388 -0.000000922 39 1 -0.000001256 -0.000002117 -0.000001051 40 1 -0.000000951 -0.000000743 -0.000000971 41 1 -0.000001080 -0.000000810 -0.000000894 42 1 -0.000001024 0.000000706 0.000000671 43 1 -0.000000030 0.000002010 0.000001294 44 1 -0.000000356 0.000000950 0.000000267 45 1 0.000001820 0.000000621 0.000001210 46 1 -0.000002430 0.000000661 -0.000000109 47 1 -0.000002351 0.000001403 0.000000697 48 1 -0.000001714 0.000002166 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005994 RMS 0.000001792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005127 RMS 0.000000929 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -3.75D-08 DEPred=-3.82D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.63D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00001 0.00018 0.00256 0.00281 0.00456 Eigenvalues --- 0.00676 0.00837 0.00898 0.00944 0.01383 Eigenvalues --- 0.01430 0.01623 0.01748 0.01895 0.02016 Eigenvalues --- 0.02088 0.02113 0.02152 0.02159 0.02175 Eigenvalues --- 0.02192 0.02205 0.02237 0.02241 0.02258 Eigenvalues --- 0.02328 0.02375 0.02377 0.02426 0.02503 Eigenvalues --- 0.02692 0.02753 0.03334 0.04101 0.04501 Eigenvalues --- 0.04691 0.04876 0.05008 0.05064 0.05416 Eigenvalues --- 0.05533 0.05712 0.06410 0.06612 0.07236 Eigenvalues --- 0.07781 0.08089 0.08479 0.08969 0.11248 Eigenvalues --- 0.11922 0.12518 0.13522 0.14081 0.14655 Eigenvalues --- 0.14994 0.15424 0.15646 0.15743 0.15937 Eigenvalues --- 0.15946 0.15965 0.16038 0.16592 0.17011 Eigenvalues --- 0.18272 0.18784 0.20245 0.20964 0.21088 Eigenvalues --- 0.21400 0.21736 0.22176 0.22409 0.22891 Eigenvalues --- 0.23208 0.23516 0.23672 0.24459 0.24613 Eigenvalues --- 0.24940 0.25083 0.25467 0.26198 0.27014 Eigenvalues --- 0.28473 0.29041 0.29504 0.30204 0.31778 Eigenvalues --- 0.32318 0.33237 0.33512 0.34270 0.34508 Eigenvalues --- 0.34644 0.34820 0.34953 0.35211 0.35403 Eigenvalues --- 0.35486 0.35506 0.35542 0.35586 0.35829 Eigenvalues --- 0.35958 0.36098 0.36182 0.36572 0.37126 Eigenvalues --- 0.38040 0.38112 0.39268 0.40745 0.41278 Eigenvalues --- 0.41498 0.42958 0.43302 0.44034 0.45098 Eigenvalues --- 0.45432 0.46039 0.46198 0.46938 0.47385 Eigenvalues --- 0.48040 0.48595 0.49143 0.49677 0.50177 Eigenvalues --- 0.51673 0.52168 0.53655 0.54592 0.59761 Eigenvalues --- 0.61738 0.64660 1.25256 Eigenvalue 1 is 5.47D-06 Eigenvector: D61 D35 D60 D32 D34 1 -0.20390 -0.19634 -0.19336 -0.19013 -0.18718 D33 D38 D55 D31 D30 1 -0.18605 -0.18362 -0.18238 -0.18097 -0.17985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-4.04373856D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.05727 0.00395 0.04585 0.99572 0.01176 Iteration 1 RMS(Cart)= 0.00021491 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 3.27610 0.00000 0.00001 0.00002 0.00003 3.27613 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56045 R4 2.54048 0.00000 0.00001 0.00002 0.00002 2.54050 R5 2.65314 0.00000 0.00001 0.00002 0.00003 2.65317 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 -0.00001 0.00000 2.55541 R8 2.54072 0.00000 -0.00001 -0.00001 -0.00001 2.54071 R9 2.73486 0.00000 0.00000 0.00003 0.00004 2.73489 R10 2.49443 0.00000 0.00000 -0.00001 -0.00001 2.49442 R11 2.56898 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 0.00002 0.00002 2.49654 R13 2.46185 0.00000 -0.00001 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19164 -0.00001 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00002 0.00002 2.93585 R19 2.06064 0.00000 0.00000 -0.00001 0.00000 2.06063 R20 2.06047 0.00000 0.00000 -0.00001 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00004 0.00003 2.95541 R22 2.88415 0.00000 -0.00001 -0.00004 -0.00005 2.88410 R23 2.90169 0.00000 -0.00001 -0.00001 -0.00002 2.90167 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06394 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00003 0.00003 2.78685 R32 2.71284 0.00000 0.00000 -0.00002 -0.00001 2.71283 R33 2.64590 0.00000 -0.00001 0.00001 0.00000 2.64590 R34 2.64512 0.00000 -0.00001 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00002 0.00002 2.61842 R36 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R37 2.64485 0.00000 -0.00001 -0.00001 -0.00001 2.64484 R38 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04823 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00001 0.00001 2.61945 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04764 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 -0.00002 -0.00002 2.63586 R45 2.61796 0.00000 -0.00001 -0.00001 -0.00001 2.61794 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61728 0.00000 0.00000 0.00002 0.00001 2.61729 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00002 1.56314 A2 1.86166 0.00000 0.00002 0.00004 0.00006 1.86171 A3 1.91280 0.00000 -0.00001 -0.00001 -0.00002 1.91279 A4 2.11194 0.00000 0.00000 -0.00002 -0.00002 2.11193 A5 2.25652 0.00000 0.00000 0.00003 0.00003 2.25654 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78563 0.00000 0.00000 -0.00002 -0.00003 1.78560 A8 1.95792 0.00000 0.00001 0.00000 0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 -0.00002 -0.00002 2.15121 A12 1.92897 0.00000 0.00001 0.00002 0.00003 1.92900 A13 2.14433 0.00000 0.00000 -0.00002 -0.00002 2.14431 A14 2.20986 0.00000 -0.00001 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00001 -0.00001 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00001 0.00001 1.90153 A17 1.85948 0.00000 -0.00001 0.00001 0.00000 1.85948 A18 1.93092 0.00000 -0.00001 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 -0.00002 -0.00001 1.89737 A21 1.91400 0.00000 0.00000 0.00003 0.00004 1.91403 A22 1.92941 0.00000 -0.00001 -0.00001 -0.00002 1.92939 A23 1.86924 0.00000 0.00000 -0.00001 -0.00002 1.86922 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00001 -0.00003 -0.00002 1.90791 A26 1.92741 0.00000 0.00000 0.00002 0.00002 1.92743 A27 1.94380 0.00000 0.00000 0.00003 0.00003 1.94384 A28 1.92671 0.00000 0.00000 -0.00004 -0.00004 1.92667 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91493 0.00000 0.00000 0.00006 0.00006 1.91499 A31 1.90248 0.00000 0.00000 -0.00003 -0.00003 1.90245 A32 1.88983 0.00000 0.00000 -0.00004 -0.00004 1.88979 A33 1.92241 0.00000 0.00001 0.00007 0.00008 1.92249 A34 1.92577 0.00000 0.00000 -0.00004 -0.00004 1.92573 A35 1.92866 0.00000 -0.00001 -0.00002 -0.00002 1.92863 A36 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89886 A37 1.89637 0.00000 0.00000 0.00002 0.00002 1.89639 A38 1.89103 0.00000 0.00000 -0.00002 -0.00002 1.89100 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98468 A40 2.14566 0.00000 0.00000 -0.00005 -0.00005 2.14561 A41 2.15276 0.00000 0.00000 0.00005 0.00005 2.15281 A42 1.92597 0.00000 0.00001 0.00002 0.00003 1.92600 A43 2.11009 0.00000 -0.00001 0.00000 -0.00002 2.11007 A44 2.24690 0.00000 0.00001 -0.00001 -0.00001 2.24690 A45 1.99294 0.00000 -0.00001 -0.00001 -0.00002 1.99292 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00001 0.00001 0.00002 2.20848 A48 2.11348 0.00000 0.00000 0.00001 0.00002 2.11349 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07928 0.00000 -0.00001 -0.00001 -0.00002 2.07926 A51 2.10638 0.00000 0.00000 0.00000 0.00001 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00001 2.10007 A53 2.07659 0.00000 -0.00001 -0.00001 -0.00001 2.07657 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08812 A55 2.09955 0.00000 0.00000 -0.00001 -0.00002 2.09953 A56 2.09547 0.00000 0.00000 0.00002 0.00002 2.09549 A57 2.09187 0.00000 0.00001 0.00000 0.00000 2.09187 A58 2.09324 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0.00004 0.00005 0.00163 D104 3.13755 0.00000 0.00002 0.00007 0.00008 3.13763 D105 -0.02270 0.00000 0.00000 -0.00011 -0.00011 -0.02281 D106 3.10818 0.00000 -0.00001 -0.00002 -0.00003 3.10815 D107 -3.13280 0.00000 0.00000 -0.00012 -0.00013 -3.13292 D108 -0.00191 0.00000 -0.00001 -0.00004 -0.00005 -0.00196 D109 3.13943 0.00000 0.00000 0.00001 0.00001 3.13945 D110 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D111 0.00351 0.00000 -0.00001 -0.00002 -0.00002 0.00349 D112 -3.13614 0.00000 -0.00001 -0.00005 -0.00006 -3.13620 D113 -3.14057 0.00000 0.00000 -0.00003 -0.00004 -3.14061 D114 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00001 0.00002 3.13997 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00002 0.00002 3.14121 D119 -3.14024 0.00000 -0.00001 -0.00001 -0.00002 -3.14026 D120 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00010 0.00010 3.13198 D122 0.00081 0.00000 0.00001 0.00002 0.00002 0.00083 D123 -0.00870 0.00000 0.00000 0.00008 0.00008 -0.00862 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001326 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-9.942723D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992617 7.927703 6.675676 2 9 0 -2.010820 10.811176 2.836280 3 9 0 2.407345 9.475059 -0.004044 4 8 0 1.072943 8.393595 4.466278 5 7 0 1.118853 11.166230 5.086051 6 7 0 2.148188 10.902873 5.922554 7 7 0 2.708248 12.540776 4.467260 8 7 0 -0.510862 7.358411 6.485687 9 7 0 3.788346 4.283301 11.980987 10 6 0 3.072302 11.751604 5.512627 11 6 0 1.473167 12.137985 4.227098 12 6 0 -0.104659 10.395388 5.143802 13 6 0 -0.064877 9.168775 4.191190 14 6 0 -1.364999 8.318269 4.370691 15 6 0 -1.372549 7.102768 3.432471 16 6 0 -1.498505 7.858708 5.799084 17 6 0 -2.208959 7.236734 8.039741 18 6 0 -0.890562 7.008214 7.764955 19 6 0 2.997303 4.745957 11.270169 20 6 0 0.110038 6.430732 8.681561 21 6 0 -0.108161 6.400753 10.064280 22 6 0 0.832809 5.846057 10.916802 23 6 0 2.017467 5.318140 10.390745 24 6 0 2.251334 5.350705 9.011784 25 6 0 1.300989 5.904217 8.168047 26 6 0 0.060079 9.653236 2.749329 27 6 0 1.185391 9.328077 1.994113 28 6 0 1.309421 9.803524 0.698822 29 6 0 0.347797 10.603884 0.104719 30 6 0 -0.780531 10.934546 0.846831 31 6 0 -0.902833 10.458273 2.140819 32 1 0 4.041109 11.807772 5.988371 33 1 0 0.809015 12.516151 3.463315 34 1 0 0.910415 7.951599 5.318787 35 1 0 -2.220218 8.955183 4.134436 36 1 0 -2.757309 7.023299 8.945074 37 1 0 -1.011265 6.828533 10.485487 38 1 0 0.658372 5.828271 11.986401 39 1 0 3.170295 4.942179 8.607273 40 1 0 1.476062 5.925996 7.098939 41 1 0 1.959856 8.709082 2.426531 42 1 0 0.479647 10.958472 -0.910233 43 1 0 -1.564817 11.557506 0.433820 44 1 0 -0.944802 11.045654 4.898088 45 1 0 -0.211933 10.060181 6.175788 46 1 0 -0.492312 6.482399 3.613454 47 1 0 -2.268256 6.500064 3.599185 48 1 0 -1.364309 7.424994 2.388834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900950 0.000000 3 F 8.727689 5.419670 0.000000 4 O 4.650514 4.243959 4.788942 0.000000 5 N 5.469840 3.870709 5.516279 2.841432 0.000000 6 N 5.987212 5.179850 6.101670 3.094086 1.352267 7 N 7.658813 5.284053 5.429707 4.457952 2.190538 8 N 2.553292 5.243056 7.423795 2.767320 4.372006 9 N 9.349302 12.643938 13.134020 8.985476 10.101537 10 C 7.263481 5.821114 6.004871 4.045802 2.083409 11 C 6.607968 3.979066 5.085904 3.773307 1.344487 12 C 4.095902 3.021752 5.801507 2.419290 1.447243 13 C 4.035418 2.884434 4.879106 1.403999 2.488336 14 C 2.848621 2.997681 5.891269 2.440978 3.846056 15 C 3.718000 3.809872 5.632495 2.952190 5.045110 16 C 1.733651 4.213994 7.179453 2.945305 4.277696 17 C 1.718206 6.316004 9.540589 4.987870 5.936291 18 C 2.539808 6.325294 8.793114 4.081165 5.338855 19 C 8.192193 11.532505 12.240112 7.956215 9.109984 20 C 3.986348 7.606158 9.486057 4.748540 6.030783 21 C 4.704711 8.678476 10.823598 6.058388 6.999864 22 C 6.079004 9.901185 11.615235 6.939515 7.898336 23 C 6.761103 10.172045 11.201947 6.741652 7.946537 24 C 6.292643 9.280063 9.915633 5.595481 7.107336 25 C 4.975613 7.967062 8.986546 4.466778 6.100873 26 C 5.264278 2.374238 3.622494 2.358072 2.978326 27 C 6.429140 3.622788 2.346786 2.645279 3.597682 28 C 7.599278 4.075302 1.344376 4.029584 4.597942 29 C 7.842053 3.614895 2.351130 4.943117 5.071926 30 C 6.921695 2.342379 3.607858 4.795018 4.651056 31 C 5.597849 1.354933 4.065024 3.684338 3.641814 32 H 8.062296 6.895994 6.634740 4.773194 3.124954 33 H 6.769456 3.354338 4.881134 4.251007 2.133438 34 H 4.132237 4.782639 5.735351 0.973934 3.229778 35 H 2.847844 2.274592 6.229898 3.357143 4.116272 36 H 2.454279 7.226523 10.619392 6.050468 6.861528 37 H 4.432673 8.681643 11.345538 6.559285 7.246166 38 H 6.777989 10.755401 12.654198 7.956445 8.736171 39 H 7.115188 9.725916 9.761346 5.784375 7.439504 40 H 4.914782 7.361630 7.994717 3.630765 5.624889 41 H 6.572121 4.511426 2.587404 2.246489 3.717245 42 H 8.876272 4.501164 2.595710 5.986440 6.033836 43 H 7.360357 2.554944 4.506261 5.764446 5.385020 44 H 4.132189 2.332901 6.142845 3.360234 2.075702 45 H 3.539711 3.866821 6.737455 2.711243 2.044960 46 H 4.209232 4.652760 5.518180 2.613427 5.167462 47 H 3.468091 4.385657 6.610226 3.937120 5.954526 48 H 4.613146 3.476264 4.914672 3.345767 5.238122 6 7 8 9 10 6 N 0.000000 7 N 2.261476 0.000000 8 N 4.466640 6.426011 0.000000 9 N 9.122141 11.216443 7.624816 0.000000 10 C 1.319990 1.359455 5.752048 9.905956 0.000000 11 C 2.203571 1.321115 5.646408 11.277363 2.087848 12 C 2.437071 3.601783 3.344979 9.962941 3.473966 13 C 3.301874 4.374566 2.956525 9.969761 4.273066 14 C 4.629357 5.867729 2.474689 10.037656 5.725510 15 C 5.747774 6.877182 3.182764 10.376000 6.759840 16 C 4.751900 6.433684 1.302751 8.885396 6.010739 17 C 6.075178 8.066871 2.305086 7.760403 7.393381 18 C 5.272268 7.378040 1.379615 6.862380 6.578528 19 C 8.199122 10.349992 6.482547 1.159768 9.068298 20 C 5.636153 7.864074 2.463324 5.387729 6.865045 21 C 6.520283 8.772610 3.726340 4.831163 7.711324 22 C 7.228009 9.483307 4.871082 3.508546 8.312396 23 C 7.153396 9.366501 5.079827 2.595336 8.142370 24 C 6.354569 8.518133 4.247562 3.509690 7.340954 25 C 5.544957 7.727880 2.868418 4.832476 6.661888 26 C 3.998894 4.278081 4.421828 11.311927 4.594829 27 C 4.340462 4.330934 5.189518 11.487506 4.670531 28 C 5.403654 4.863167 6.540628 12.802546 5.484113 29 C 6.097377 5.324946 7.210211 13.886428 6.163251 30 C 5.860151 5.278169 6.682676 13.750750 6.105863 31 C 4.879336 4.773788 5.351698 12.528622 5.370614 32 H 2.099124 2.151184 6.384714 9.622526 1.080774 33 H 3.231704 2.148394 6.122017 12.215031 3.147488 34 H 3.256783 5.001785 1.932241 8.131655 4.376228 35 H 5.106255 6.103854 3.316619 10.931500 6.142488 36 H 6.946266 8.964691 3.347747 7.718157 8.253662 37 H 6.884965 9.093050 4.065658 5.634802 8.101944 38 H 8.046202 10.285776 5.828061 3.490516 9.100697 39 H 6.616818 8.665556 4.887762 3.492571 7.480288 40 H 5.157998 7.224911 2.525026 5.646193 6.245165 41 H 4.131629 4.405286 4.940193 10.687307 4.474200 42 H 7.033783 6.032229 8.284997 14.889223 6.971660 43 H 6.658916 5.957730 7.440989 14.659724 6.880032 44 H 3.261365 3.970614 4.037887 10.876560 4.124700 45 H 2.518815 4.195221 2.735864 9.114544 3.753252 46 H 5.643117 6.904817 3.002909 9.652754 6.639115 47 H 6.654904 7.874601 3.486702 10.575967 7.730556 48 H 6.076220 6.861254 4.185333 11.332674 6.939824 11 12 13 14 15 11 C 0.000000 12 C 2.523197 0.000000 13 C 3.344110 1.553586 0.000000 14 C 4.760886 2.549624 1.563938 0.000000 15 C 5.838060 3.921422 2.560088 1.535499 0.000000 16 C 5.441892 2.967650 2.521287 1.506429 2.487603 17 C 7.219180 4.774059 4.810532 3.917131 4.684492 18 C 6.664698 4.354428 4.256945 3.669110 4.360238 19 C 10.323271 8.892166 8.891019 8.910325 9.277914 20 C 7.367028 5.317926 5.262215 4.931747 5.495693 21 C 8.336014 6.337841 6.492843 6.137872 6.787666 22 C 9.206006 7.409642 7.555140 7.334423 7.903046 23 C 9.208534 7.603440 7.589337 7.528806 7.943217 24 C 8.340619 6.779441 6.571196 6.589693 6.879753 25 C 7.377031 5.593973 5.323375 5.230206 5.568664 26 C 3.217856 2.512255 1.526198 2.538070 3.003996 27 C 3.600642 3.567061 2.532923 3.629370 3.682925 28 C 4.233823 4.701890 3.806341 4.779239 4.686137 29 C 4.540257 5.063649 4.350756 5.133831 5.127508 30 C 4.237172 4.383087 3.849006 4.427652 4.660316 31 C 3.580415 3.107884 2.563006 3.124987 3.626074 32 H 3.131365 4.460439 5.201277 6.634722 7.614288 33 H 1.080496 2.855954 3.535309 4.813719 5.836514 34 H 4.362832 2.651999 1.924627 2.492156 3.080686 35 H 4.876465 2.751109 2.166643 1.092188 2.154701 36 H 8.143478 5.732121 5.869555 4.953832 5.684424 37 H 8.574970 6.486755 6.781634 6.303584 7.067586 38 H 10.034100 8.262078 8.511602 8.263968 8.883620 39 H 8.593358 7.242820 6.916086 7.065090 7.216936 40 H 6.843704 5.128032 4.620078 4.608464 4.789819 41 H 3.903368 3.806496 2.724863 3.871325 3.833678 42 H 5.363814 6.108176 5.433603 6.185592 6.095585 43 H 4.894412 5.066213 4.698265 5.102111 5.373413 44 H 2.736784 1.090440 2.190124 2.809509 4.228161 45 H 3.309717 1.090352 2.180563 2.760832 4.197512 46 H 6.018747 4.219445 2.780844 2.169195 1.091985 47 H 6.795489 4.715988 3.511035 2.171856 1.092399 48 H 5.800238 4.242618 2.824497 2.173866 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431489 0.000000 18 C 2.226563 1.365980 0.000000 19 C 7.735262 6.613986 5.702616 0.000000 20 C 3.596554 2.537582 1.474738 4.227962 0.000000 21 C 4.717053 3.034959 2.503609 3.719735 1.400151 22 C 5.973008 4.411782 3.775547 2.453593 2.420856 23 C 6.316637 5.202971 4.267055 1.435569 2.792393 24 C 5.538305 4.939250 3.764762 2.454077 2.420879 25 C 4.155622 3.756568 2.486803 3.720512 1.399742 26 C 3.866590 6.243114 5.749467 10.262231 6.751178 27 C 4.882638 7.241889 6.556979 10.503527 7.367018 28 C 6.138357 8.535602 7.911000 11.839819 8.748621 29 C 6.585637 8.991066 8.552286 12.884195 9.541171 30 C 5.873762 8.212927 7.955416 12.697112 9.080774 31 C 4.527192 6.847011 6.598028 11.453675 7.747793 32 H 6.805752 8.010359 7.107277 8.880099 7.184647 33 H 5.698442 7.610788 7.192360 11.229938 8.046800 34 H 2.458091 4.200609 3.180760 7.074616 3.776491 35 H 2.119948 4.266685 4.328896 9.790751 5.699060 36 H 3.489950 1.079755 2.208541 6.611196 2.939771 37 H 4.822969 2.753683 2.729129 4.584917 2.160952 38 H 6.859860 5.077547 4.648878 2.674882 3.403762 39 H 6.179786 5.875666 4.633417 2.675714 3.403891 40 H 3.777969 4.022751 2.686202 4.594108 2.150691 41 H 4.904845 7.145275 6.286223 9.746414 6.909276 42 H 7.650919 10.058925 9.630208 13.903098 10.613178 43 H 6.517021 8.771205 8.654261 13.588106 9.854653 44 H 3.357827 5.096660 4.952049 9.789269 6.060104 45 H 2.577529 3.928649 3.507206 8.030747 4.422156 46 H 2.771936 4.807069 4.203575 8.591736 5.104037 47 H 2.697775 4.501637 4.417001 9.468210 5.611741 48 H 3.440337 5.716784 5.413023 10.250806 6.539164 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407681 1.399588 0.000000 24 C 2.788829 2.426248 1.399031 0.000000 25 C 2.414115 2.788947 2.407741 1.386154 0.000000 26 C 8.007213 9.044298 9.000871 7.907700 6.705036 27 C 8.681596 9.584527 9.342130 8.136549 7.060712 28 C 10.064800 10.967945 10.702962 9.477349 8.425794 29 C 10.819754 11.822575 11.684572 10.514521 9.381509 30 C 10.294112 11.397364 11.421870 10.345915 9.123439 31 C 8.937350 10.064933 10.149405 9.123935 7.869164 32 H 7.941368 8.374047 8.098849 7.351057 6.863760 33 H 9.045002 10.002259 10.062854 9.176569 8.129835 34 H 5.095324 5.981396 5.821120 4.711787 3.530242 35 H 6.793302 8.061521 8.386147 7.534956 6.162574 36 H 2.942477 4.261755 5.272193 5.280959 4.280876 37 H 1.084438 2.133519 3.385776 3.873026 3.401677 38 H 2.147058 1.083876 2.157195 3.407924 3.872796 39 H 3.872800 3.408042 2.156648 1.083979 2.147729 40 H 3.395350 3.872497 3.390958 2.142658 1.083567 41 H 8.242590 9.030605 8.656241 7.397919 6.423891 42 H 11.897826 12.889541 12.723614 11.533965 10.422824 43 H 11.020877 12.176296 12.284251 11.254727 9.999540 44 H 6.997472 8.149885 8.470463 7.718175 6.493888 45 H 5.340651 6.428650 6.724808 6.024095 4.850780 46 H 6.462770 7.449816 7.320257 6.160381 4.928949 47 H 6.817135 7.974450 8.117245 7.144505 5.828297 48 H 7.844709 8.946877 8.939006 7.825536 6.543385 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385356 0.000000 29 C 2.824974 2.428797 1.385011 0.000000 30 C 2.442924 2.786009 2.380969 1.390392 0.000000 31 C 1.394836 2.378980 2.720683 2.393946 1.384268 32 H 5.566149 5.500738 6.281598 7.050338 7.102547 33 H 3.044169 3.530443 3.905275 3.892255 3.445884 34 H 3.196992 3.608845 4.993287 5.876875 5.635216 35 H 2.757817 4.039580 4.998147 5.054853 4.098649 36 H 7.296677 8.317016 9.605655 10.030660 9.207988 37 H 8.305111 9.120113 10.488802 11.129271 10.479326 38 H 10.015578 10.600576 11.984821 12.809266 12.338335 39 H 8.135294 8.179843 9.467794 10.597869 10.570806 40 H 5.900545 6.141490 7.484951 8.489684 8.322659 41 H 2.145875 1.081636 2.146124 3.402914 3.867540 42 H 3.907950 3.404627 2.147437 1.083164 2.162382 43 H 3.410003 3.868917 3.377562 2.162359 1.083404 44 H 2.750595 3.990096 4.925265 4.984211 4.056108 45 H 3.461244 4.469329 5.690127 6.121012 5.430064 46 H 3.332575 3.678972 4.771917 5.477558 5.249656 47 H 4.010722 4.743584 5.667867 5.991357 5.427099 48 H 2.669063 3.206010 3.957572 4.272450 3.877567 31 32 33 34 35 31 C 0.000000 32 H 6.408383 0.000000 33 H 2.985679 4.162228 0.000000 34 H 4.435174 5.011952 4.928305 0.000000 35 H 2.822994 7.125908 4.723045 3.494386 0.000000 36 H 7.844490 8.823364 8.540479 5.240601 5.211802 37 H 9.100564 8.399009 9.218098 5.625737 6.805884 38 H 10.991350 9.119962 10.834825 7.002080 8.928450 39 H 9.425110 7.399549 9.455210 4.997780 8.072676 40 H 7.126264 6.512152 7.555982 2.755352 5.623766 41 H 3.366941 5.159477 4.110125 3.168635 4.522226 42 H 3.386793 7.809998 4.654328 6.930190 6.062271 43 H 2.135505 7.895700 3.966349 6.556848 4.571236 44 H 2.819452 5.160314 2.701261 3.632078 2.565136 45 H 4.113003 4.601909 3.798899 2.537761 3.069421 46 H 4.259666 7.385914 6.174314 2.652235 3.061330 47 H 4.433805 8.584175 6.758798 3.894603 2.513246 48 H 3.078190 7.834791 5.638947 3.746506 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336551 0.000000 38 H 4.727011 2.457835 0.000000 39 H 6.291395 4.956960 4.302722 0.000000 40 H 4.746969 4.297682 4.956355 2.472527 0.000000 41 H 8.221004 8.792655 10.068964 7.338684 5.459947 42 H 11.094618 12.212356 13.880709 11.576627 9.511335 43 H 9.717125 11.122303 13.085444 11.532094 9.240383 44 H 5.986870 7.000540 8.946252 8.242844 6.075790 45 H 4.834308 5.445731 7.240837 6.598903 4.559936 46 H 5.817985 6.900286 8.476921 6.381629 4.041372 47 H 5.393652 7.007787 8.908527 7.555514 5.157301 48 H 6.714618 8.126265 9.937507 8.086779 5.700859 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950530 2.518959 0.000000 44 H 4.472717 5.981074 4.536089 0.000000 45 H 4.538619 7.176134 6.086253 1.772222 0.000000 46 H 3.518526 6.437676 6.084165 4.762176 4.409613 47 H 4.912413 6.911094 6.007669 4.909283 4.851987 48 H 3.563759 5.173923 4.576018 4.425101 4.755333 46 47 48 46 H 0.000000 47 H 1.776089 0.000000 48 H 1.774418 1.771317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320528 0.0729805 0.0655341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5157723751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4733171654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000158 -0.000005 0.000035 Rot= 1.000000 0.000001 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 4.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3001 2531. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2595 484. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 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 0.000007805 -0.000001905 0.000001219 2 9 0.000000560 0.000010464 0.000005186 3 9 -0.000008417 0.000002977 0.000003577 4 8 -0.000003284 0.000008291 0.000002526 5 7 -0.000006244 0.000000315 0.000010060 6 7 0.000011368 -0.000016126 -0.000005712 7 7 -0.000010282 -0.000014464 0.000002866 8 7 0.000001727 0.000004239 -0.000004398 9 7 -0.000009213 0.000000586 -0.000011683 10 6 0.000002697 0.000011576 0.000004047 11 6 0.000001270 0.000004709 -0.000009072 12 6 0.000010472 0.000001999 -0.000003960 13 6 -0.000002711 -0.000010800 0.000008197 14 6 0.000012927 0.000007633 0.000008254 15 6 -0.000008351 -0.000000303 0.000002411 16 6 -0.000006330 -0.000006388 0.000001099 17 6 0.000002285 0.000000568 0.000006442 18 6 -0.000000763 -0.000004067 0.000004142 19 6 0.000012326 -0.000007552 0.000013940 20 6 -0.000000933 0.000000296 -0.000003617 21 6 0.000005536 -0.000002993 -0.000001292 22 6 -0.000009212 0.000003456 -0.000007484 23 6 0.000002457 -0.000004622 -0.000001868 24 6 -0.000010748 0.000004243 -0.000007709 25 6 -0.000000914 0.000000024 0.000002737 26 6 0.000003770 -0.000006711 -0.000007655 27 6 0.000005305 -0.000001383 -0.000001635 28 6 -0.000001906 0.000001072 -0.000007870 29 6 0.000005942 -0.000000506 0.000000179 30 6 0.000001929 0.000000527 0.000000841 31 6 -0.000007411 0.000001353 -0.000006867 32 1 0.000002298 -0.000002580 0.000001389 33 1 0.000004627 0.000000036 0.000000029 34 1 -0.000007619 0.000002015 -0.000003541 35 1 0.000001713 0.000003570 -0.000000963 36 1 -0.000000996 0.000000655 0.000003015 37 1 -0.000001184 0.000001523 0.000000826 38 1 0.000002169 -0.000001684 0.000001382 39 1 0.000001116 -0.000003287 -0.000001529 40 1 -0.000000364 -0.000001109 -0.000002645 41 1 -0.000003545 0.000002762 0.000001399 42 1 -0.000000323 0.000000371 0.000001817 43 1 -0.000001530 0.000001897 0.000001801 44 1 -0.000002278 0.000003263 -0.000003439 45 1 0.000002844 0.000000220 0.000002280 46 1 0.000001583 0.000003862 0.000001702 47 1 -0.000000242 0.000000862 0.000000524 48 1 0.000000078 0.000001115 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016126 RMS 0.000005351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014281 RMS 0.000003513 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 1.07D-08 DEPred=-9.94D-10 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00001 0.00038 0.00227 0.00392 0.00424 Eigenvalues --- 0.00743 0.00792 0.00898 0.01164 0.01404 Eigenvalues --- 0.01541 0.01608 0.01878 0.01915 0.02055 Eigenvalues --- 0.02084 0.02121 0.02139 0.02151 0.02180 Eigenvalues --- 0.02192 0.02203 0.02239 0.02245 0.02255 Eigenvalues --- 0.02326 0.02372 0.02386 0.02497 0.02537 Eigenvalues --- 0.02717 0.03256 0.03425 0.04259 0.04340 Eigenvalues --- 0.04774 0.04843 0.04946 0.05360 0.05406 Eigenvalues --- 0.05544 0.05775 0.06437 0.06629 0.07215 Eigenvalues --- 0.07678 0.08142 0.08394 0.08908 0.11204 Eigenvalues --- 0.11992 0.13040 0.14030 0.14409 0.14818 Eigenvalues --- 0.15053 0.15448 0.15649 0.15737 0.15909 Eigenvalues --- 0.15953 0.15971 0.16039 0.16579 0.16913 Eigenvalues --- 0.18761 0.18934 0.20226 0.21058 0.21217 Eigenvalues --- 0.21551 0.21761 0.22161 0.22436 0.22774 Eigenvalues --- 0.23188 0.23411 0.23790 0.24081 0.24619 Eigenvalues --- 0.24928 0.25327 0.25588 0.26234 0.26329 Eigenvalues --- 0.27947 0.29251 0.29828 0.30162 0.32222 Eigenvalues --- 0.32637 0.32692 0.33414 0.34263 0.34488 Eigenvalues --- 0.34673 0.34795 0.35066 0.35282 0.35424 Eigenvalues --- 0.35481 0.35512 0.35547 0.35580 0.35877 Eigenvalues --- 0.35902 0.36191 0.36453 0.36958 0.37133 Eigenvalues --- 0.38004 0.38972 0.40274 0.40487 0.40923 Eigenvalues --- 0.42374 0.42959 0.43376 0.43712 0.44519 Eigenvalues --- 0.45421 0.46015 0.46595 0.46978 0.47121 Eigenvalues --- 0.47974 0.48666 0.49148 0.49650 0.49889 Eigenvalues --- 0.51623 0.52147 0.53642 0.54612 0.60029 Eigenvalues --- 0.61897 0.64918 1.26536 Eigenvalue 1 is 1.24D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.32829 -0.30224 -0.29852 -0.28854 -0.26249 D68 D75 D76 D73 D74 1 -0.25877 0.25259 0.24751 0.24528 0.24021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-6.39034094D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02353 0.29933 -0.00149 -0.07724 0.75587 Iteration 1 RMS(Cart)= 0.00023730 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 3.27613 0.00000 -0.00002 0.00000 -0.00002 3.27610 R2 3.24694 0.00000 0.00001 0.00000 0.00000 3.24694 R3 2.56045 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54050 -0.00001 -0.00002 0.00000 -0.00002 2.54049 R5 2.65317 -0.00001 -0.00003 0.00000 -0.00003 2.65315 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84047 R7 2.55541 0.00001 0.00001 0.00000 0.00001 2.55542 R8 2.54071 0.00000 0.00001 0.00000 0.00001 2.54072 R9 2.73489 -0.00001 -0.00003 0.00000 -0.00003 2.73486 R10 2.49442 0.00000 0.00001 0.00000 0.00000 2.49442 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49654 -0.00001 -0.00002 0.00001 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93585 -0.00001 -0.00002 0.00000 -0.00002 2.93584 R19 2.06063 0.00001 0.00001 0.00000 0.00001 2.06064 R20 2.06047 0.00000 0.00001 0.00000 0.00000 2.06047 R21 2.95541 -0.00001 -0.00003 0.00000 -0.00003 2.95538 R22 2.88410 0.00001 0.00004 0.00000 0.00005 2.88414 R23 2.90167 0.00000 0.00001 -0.00001 0.00001 2.90168 R24 2.84674 0.00000 0.00001 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00001 -0.00001 0.00000 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 -0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 -0.00001 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04045 R31 2.78685 -0.00001 -0.00003 0.00000 -0.00003 2.78682 R32 2.71283 0.00001 0.00001 -0.00001 0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 -0.00001 2.64590 R34 2.64513 -0.00001 -0.00001 0.00000 -0.00001 2.64512 R35 2.61842 -0.00001 -0.00002 0.00000 -0.00001 2.61841 R36 2.04929 0.00000 0.00001 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00001 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61945 -0.00001 -0.00001 0.00000 -0.00001 2.61944 R41 2.04842 0.00000 0.00001 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63586 0.00001 0.00002 0.00000 0.00002 2.63588 R45 2.61794 0.00000 0.00001 0.00000 0.00001 2.61795 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61729 -0.00001 -0.00001 0.00000 -0.00001 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 -0.00001 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00002 0.00001 0.00002 1.56316 A2 1.86171 -0.00001 -0.00004 -0.00003 -0.00007 1.86164 A3 1.91279 0.00000 0.00001 -0.00001 0.00001 1.91279 A4 2.11193 0.00000 0.00002 0.00000 0.00001 2.11194 A5 2.25654 0.00000 -0.00003 0.00001 -0.00002 2.25652 A6 1.78808 0.00000 -0.00001 0.00001 0.00000 1.78808 A7 1.78560 0.00001 0.00003 0.00000 0.00003 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 -0.00001 -0.00001 -0.00001 2.00928 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15121 0.00000 0.00002 0.00000 0.00002 2.15123 A12 1.92900 -0.00001 -0.00002 0.00000 -0.00002 1.92898 A13 2.14431 0.00001 0.00002 0.00000 0.00002 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 -0.00001 0.00001 0.00001 1.90154 A17 1.85948 0.00000 -0.00001 -0.00001 -0.00002 1.85946 A18 1.93092 0.00000 0.00000 0.00001 0.00001 1.93093 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89737 0.00000 0.00002 -0.00001 0.00001 1.89738 A21 1.91403 0.00000 -0.00003 0.00000 -0.00003 1.91400 A22 1.92939 0.00000 0.00001 0.00000 0.00001 1.92940 A23 1.86922 0.00000 0.00001 0.00000 0.00001 1.86923 A24 1.91527 0.00000 0.00000 0.00000 -0.00001 1.91527 A25 1.90791 0.00000 0.00003 0.00001 0.00003 1.90794 A26 1.92743 0.00000 -0.00002 0.00000 -0.00002 1.92741 A27 1.94384 0.00000 -0.00003 0.00000 -0.00003 1.94381 A28 1.92667 0.00001 0.00004 0.00001 0.00005 1.92672 A29 1.88492 0.00000 -0.00002 -0.00001 -0.00003 1.88490 A30 1.91499 -0.00001 -0.00006 0.00000 -0.00005 1.91494 A31 1.90245 0.00000 0.00003 -0.00001 0.00002 1.90247 A32 1.88979 0.00000 0.00004 0.00000 0.00004 1.88983 A33 1.92249 -0.00001 -0.00007 0.00001 -0.00007 1.92242 A34 1.92573 0.00000 0.00004 -0.00001 0.00003 1.92576 A35 1.92863 0.00000 0.00002 -0.00001 0.00001 1.92864 A36 1.89886 0.00000 0.00001 0.00001 0.00002 1.89888 A37 1.89639 0.00000 -0.00002 0.00000 -0.00001 1.89638 A38 1.89100 0.00000 0.00002 0.00000 0.00002 1.89103 A39 1.98468 0.00000 0.00000 -0.00001 -0.00001 1.98467 A40 2.14561 0.00001 0.00005 0.00000 0.00005 2.14566 A41 2.15281 -0.00001 -0.00005 0.00001 -0.00004 2.15277 A42 1.92600 -0.00001 -0.00002 0.00000 -0.00003 1.92597 A43 2.11007 0.00000 0.00001 0.00001 0.00001 2.11009 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99292 0.00001 0.00001 0.00000 0.00002 1.99294 A46 2.08173 0.00000 0.00000 0.00000 -0.00001 2.08172 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11349 0.00000 -0.00001 0.00001 -0.00001 2.11349 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07926 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00000 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A55 2.09953 0.00000 0.00001 0.00000 0.00002 2.09954 A56 2.09549 0.00000 -0.00002 0.00000 -0.00002 2.09548 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09323 0.00000 0.00001 0.00000 0.00001 2.09323 A59 2.09808 0.00000 -0.00001 0.00000 -0.00001 2.09807 A60 2.08822 0.00000 0.00001 0.00000 0.00001 2.08823 A61 2.09527 0.00000 -0.00001 0.00000 -0.00002 2.09526 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10625 0.00000 -0.00001 0.00000 -0.00001 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08864 0.00000 -0.00002 0.00000 -0.00003 2.08861 A71 2.10144 0.00000 0.00003 0.00000 0.00003 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 -0.00001 0.00000 0.00000 2.07596 A74 2.13794 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00001 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11851 0.00000 0.00001 0.00000 0.00001 2.11853 A80 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00001 2.05155 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14765 A84 3.14115 0.00000 0.00003 0.00002 0.00005 3.14120 A85 3.14220 0.00000 0.00005 -0.00002 0.00003 3.14223 D1 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D2 3.12787 0.00000 -0.00001 0.00002 0.00001 3.12788 D3 0.00815 0.00000 -0.00001 0.00000 -0.00002 0.00813 D4 -3.11273 0.00000 0.00002 0.00000 0.00002 -3.11271 D5 1.25612 0.00000 0.00015 0.00000 0.00015 1.25626 D6 -0.85794 0.00000 0.00017 0.00000 0.00017 -0.85777 D7 -2.95855 0.00000 0.00017 0.00000 0.00018 -2.95838 D8 0.00522 0.00001 0.00009 0.00001 0.00010 0.00532 D9 3.08603 0.00000 0.00011 -0.00001 0.00010 3.08614 D10 -0.00640 0.00000 -0.00006 -0.00001 -0.00007 -0.00648 D11 -3.14107 0.00000 -0.00006 0.00001 -0.00005 -3.14112 D12 -3.08067 0.00000 -0.00008 0.00000 -0.00008 -3.08075 D13 0.06785 0.00000 -0.00008 0.00003 -0.00006 0.06779 D14 -1.58739 0.00000 0.00008 -0.00003 0.00005 -1.58734 D15 2.55404 0.00000 0.00008 -0.00005 0.00003 2.55407 D16 0.50998 0.00000 0.00007 -0.00004 0.00003 0.51001 D17 1.48020 0.00000 0.00010 -0.00005 0.00005 1.48025 D18 -0.66156 0.00000 0.00010 -0.00007 0.00003 -0.66153 D19 -2.70562 0.00000 0.00009 -0.00006 0.00003 -2.70559 D20 -0.00255 -0.00001 -0.00010 0.00000 -0.00010 -0.00265 D21 3.13206 0.00000 -0.00004 0.00000 -0.00004 3.13202 D22 -0.00111 0.00000 0.00006 0.00000 0.00006 -0.00105 D23 -3.13559 0.00000 0.00000 -0.00001 -0.00001 -3.13559 D24 0.00445 0.00000 0.00000 0.00001 0.00001 0.00446 D25 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D26 -0.00838 0.00000 0.00002 -0.00001 0.00001 -0.00837 D27 -3.13606 0.00000 0.00002 -0.00002 0.00000 -3.13606 D28 0.01507 0.00000 -0.00003 0.00001 -0.00002 0.01505 D29 -3.13656 0.00000 -0.00004 0.00002 -0.00002 -3.13657 D30 0.94813 0.00000 -0.00020 -0.00005 -0.00025 0.94788 D31 3.07068 -0.00001 -0.00021 -0.00005 -0.00027 3.07042 D32 -1.09628 0.00000 -0.00022 -0.00005 -0.00027 -1.09655 D33 3.07312 0.00000 -0.00021 -0.00003 -0.00024 3.07289 D34 -1.08751 0.00000 -0.00022 -0.00003 -0.00025 -1.08776 D35 1.02871 0.00000 -0.00022 -0.00003 -0.00025 1.02846 D36 -1.11484 0.00000 -0.00019 -0.00004 -0.00023 -1.11506 D37 1.00772 0.00000 -0.00020 -0.00004 -0.00024 1.00748 D38 3.12394 0.00000 -0.00021 -0.00004 -0.00025 3.12370 D39 -1.04020 0.00000 -0.00003 0.00001 -0.00002 -1.04022 D40 1.09162 -0.00001 -0.00009 0.00002 -0.00007 1.09155 D41 -3.12859 0.00000 -0.00003 0.00002 -0.00001 -3.12860 D42 3.12966 0.00000 0.00001 0.00001 0.00002 3.12968 D43 -1.02170 0.00000 -0.00006 0.00002 -0.00003 -1.02174 D44 1.04127 0.00000 0.00000 0.00002 0.00003 1.04130 D45 1.02523 0.00000 -0.00001 0.00000 -0.00001 1.02522 D46 -3.12614 0.00000 -0.00008 0.00002 -0.00006 -3.12620 D47 -1.06316 0.00000 -0.00002 0.00002 0.00000 -1.06316 D48 -0.02991 0.00000 0.00016 -0.00002 0.00014 -0.02977 D49 -3.13906 0.00000 0.00018 -0.00002 0.00016 -3.13890 D50 2.04258 0.00000 0.00014 -0.00001 0.00012 2.04271 D51 -1.06657 0.00000 0.00016 -0.00001 0.00015 -1.06642 D52 -2.13177 0.00000 0.00014 -0.00001 0.00013 -2.13164 D53 1.04227 0.00000 0.00016 -0.00001 0.00015 1.04242 D54 1.00632 0.00000 -0.00020 0.00000 -0.00019 1.00613 D55 3.10307 0.00000 -0.00021 0.00001 -0.00020 3.10288 D56 -1.08920 0.00000 -0.00014 0.00000 -0.00014 -1.08935 D57 -1.13223 0.00000 -0.00019 -0.00002 -0.00021 -1.13243 D58 0.96452 0.00000 -0.00020 -0.00001 -0.00021 0.96431 D59 3.05543 0.00000 -0.00013 -0.00002 -0.00015 3.05528 D60 3.08429 0.00000 -0.00022 -0.00001 -0.00023 3.08406 D61 -1.10215 0.00000 -0.00023 0.00000 -0.00023 -1.10238 D62 0.98876 0.00000 -0.00017 -0.00001 -0.00018 0.98858 D63 2.36911 0.00000 0.00003 0.00006 0.00009 2.36920 D64 -0.78766 0.00000 0.00003 0.00007 0.00010 -0.78756 D65 -1.76537 0.00000 -0.00002 0.00008 0.00006 -1.76531 D66 1.36105 0.00000 -0.00002 0.00008 0.00006 1.36111 D67 0.30912 0.00000 0.00001 0.00007 0.00007 0.30919 D68 -2.84765 0.00000 0.00001 0.00007 0.00008 -2.84758 D69 -0.01467 0.00000 0.00003 0.00000 0.00003 -0.01465 D70 3.13781 0.00000 0.00004 -0.00002 0.00002 3.13783 D71 3.10413 0.00000 -0.00001 0.00000 -0.00001 3.10412 D72 -0.02657 0.00000 0.00000 -0.00002 -0.00002 -0.02659 D73 2.83227 0.00000 -0.00008 0.00002 -0.00006 2.83222 D74 -0.30729 0.00000 -0.00010 0.00002 -0.00007 -0.30736 D75 -0.32071 0.00000 -0.00009 0.00004 -0.00005 -0.32076 D76 2.82292 0.00000 -0.00011 0.00004 -0.00007 2.82285 D77 3.13215 0.00000 -0.00005 0.00001 -0.00003 3.13212 D78 -0.02829 0.00000 -0.00005 0.00000 -0.00005 -0.02834 D79 -0.01146 0.00000 -0.00003 0.00001 -0.00002 -0.01148 D80 3.11128 0.00000 -0.00004 0.00000 -0.00003 3.11125 D81 -3.13579 0.00000 0.00005 -0.00001 0.00005 -3.13574 D82 -0.00040 0.00000 0.00003 -0.00002 0.00001 -0.00039 D83 0.00780 0.00000 0.00004 -0.00001 0.00003 0.00783 D84 -3.13999 0.00000 0.00001 -0.00002 -0.00001 -3.14000 D85 0.00727 0.00000 0.00000 -0.00001 -0.00001 0.00726 D86 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13911 D87 -3.11573 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13834 0.00000 0.00003 0.00001 0.00004 3.13838 D90 0.00067 0.00000 0.00003 0.00000 0.00003 0.00069 D91 0.00646 0.00000 0.00003 0.00001 0.00004 0.00650 D92 -3.13121 0.00000 0.00003 0.00000 0.00003 -3.13118 D93 3.14124 0.00000 -0.00003 0.00000 -0.00003 3.14122 D94 0.00262 0.00000 -0.00002 0.00000 -0.00002 0.00261 D95 -0.00427 0.00000 -0.00002 0.00001 -0.00001 -0.00429 D96 3.14029 0.00000 -0.00001 0.00001 0.00000 3.14028 D97 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D98 -3.13539 0.00000 0.00001 0.00001 0.00002 -3.13536 D99 3.13859 0.00000 -0.00002 0.00000 -0.00002 3.13857 D100 0.00323 0.00000 0.00000 0.00001 0.00001 0.00324 D101 -3.10926 0.00000 -0.00002 0.00001 -0.00001 -3.10927 D102 0.02674 0.00000 -0.00005 0.00000 -0.00005 0.02670 D103 0.00163 0.00000 -0.00004 0.00001 -0.00003 0.00160 D104 3.13763 0.00000 -0.00007 0.00000 -0.00007 3.13757 D105 -0.02281 0.00000 0.00010 0.00001 0.00011 -0.02270 D106 3.10815 0.00000 0.00002 -0.00001 0.00001 3.10816 D107 -3.13292 0.00001 0.00012 0.00001 0.00013 -3.13279 D108 -0.00196 0.00000 0.00004 -0.00001 0.00003 -0.00193 D109 3.13945 0.00000 -0.00001 -0.00001 -0.00002 3.13942 D110 -0.00024 0.00000 0.00002 0.00000 0.00003 -0.00022 D111 0.00349 0.00000 0.00002 0.00000 0.00001 0.00350 D112 -3.13620 0.00000 0.00005 0.00001 0.00006 -3.13614 D113 -3.14061 0.00000 0.00003 0.00000 0.00004 -3.14057 D114 0.00029 0.00000 0.00002 0.00000 0.00002 0.00031 D115 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D116 3.13997 0.00000 -0.00002 -0.00001 -0.00003 3.13994 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14121 0.00000 -0.00002 -0.00001 -0.00003 3.14118 D119 -3.14026 0.00000 0.00001 0.00001 0.00002 -3.14023 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13198 0.00000 -0.00010 -0.00001 -0.00011 3.13187 D122 0.00083 0.00000 -0.00002 0.00001 -0.00001 0.00082 D123 -0.00862 0.00000 -0.00008 0.00000 -0.00008 -0.00870 D124 -3.13976 0.00000 0.00000 0.00002 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001600 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-1.137927D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992680 7.927513 6.675638 2 9 0 -2.010716 10.811515 2.836283 3 9 0 2.407126 9.474735 -0.004228 4 8 0 1.072892 8.393723 4.466297 5 7 0 1.118855 11.166139 5.086220 6 7 0 2.148009 10.902638 5.922907 7 7 0 2.708490 12.540550 4.467808 8 7 0 -0.510875 7.358510 6.485665 9 7 0 3.788464 4.283400 11.980830 10 6 0 3.072258 11.751353 5.513247 11 6 0 1.473438 12.137869 4.227342 12 6 0 -0.104757 10.395469 5.143723 13 6 0 -0.064940 9.168839 4.191148 14 6 0 -1.365029 8.318316 4.370674 15 6 0 -1.372503 7.102785 3.432487 16 6 0 -1.498564 7.858714 5.799059 17 6 0 -2.208978 7.236609 8.039712 18 6 0 -0.890560 7.008232 7.764917 19 6 0 2.997401 4.746098 11.270073 20 6 0 0.110079 6.430828 8.681501 21 6 0 -0.108108 6.400844 10.064219 22 6 0 0.832884 5.846183 10.916730 23 6 0 2.017553 5.318292 10.390662 24 6 0 2.251404 5.350887 9.011694 25 6 0 1.301045 5.904376 8.167971 26 6 0 0.060001 9.653230 2.749236 27 6 0 1.185250 9.327937 1.993985 28 6 0 1.309258 9.803306 0.698659 29 6 0 0.347694 10.603734 0.104569 30 6 0 -0.780566 10.934551 0.846720 31 6 0 -0.902859 10.458356 2.140736 32 1 0 4.040958 11.807432 5.989218 33 1 0 0.809503 12.516109 3.463411 34 1 0 0.910238 7.951677 5.318760 35 1 0 -2.220244 8.955217 4.134372 36 1 0 -2.757319 7.023078 8.945034 37 1 0 -1.011220 6.828609 10.485431 38 1 0 0.658476 5.828398 11.986336 39 1 0 3.170376 4.942385 8.607180 40 1 0 1.476103 5.926154 7.098859 41 1 0 1.959681 8.708927 2.426437 42 1 0 0.479548 10.958271 -0.910398 43 1 0 -1.564804 11.557592 0.433735 44 1 0 -0.944769 11.045842 4.897836 45 1 0 -0.212271 10.060285 6.175694 46 1 0 -0.492115 6.482608 3.613423 47 1 0 -2.268074 6.499919 3.599312 48 1 0 -1.364400 7.424974 2.388837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901262 0.000000 3 F 8.727680 5.419669 0.000000 4 O 4.650528 4.243972 4.788984 0.000000 5 N 5.469887 3.870683 5.516625 2.841251 0.000000 6 N 5.987041 5.179821 6.102211 3.093904 1.352271 7 N 7.658848 5.284159 5.430391 4.457730 2.190520 8 N 2.553274 5.243162 7.423736 2.767278 4.371784 9 N 9.349253 12.643951 13.133913 8.985393 10.101215 10 C 7.263358 5.821172 6.005657 4.045646 2.083413 11 C 6.608136 3.979144 5.086280 3.773084 1.344493 12 C 4.096055 3.021598 5.801612 2.419245 1.447227 13 C 4.035497 2.884456 4.879125 1.403985 2.488319 14 C 2.848655 2.997884 5.891199 2.440960 3.846008 15 C 3.717953 3.810178 5.632296 2.952159 5.045051 16 C 1.733640 4.214187 7.179420 2.945314 4.277625 17 C 1.718208 6.316244 9.540577 4.987873 5.936227 18 C 2.539786 6.325436 8.793065 4.081130 5.338666 19 C 8.192149 11.532533 12.240028 7.956146 9.109659 20 C 3.986310 7.606232 9.485974 4.748464 6.030493 21 C 4.704674 8.678536 10.823532 6.058305 6.999567 22 C 6.078958 9.901222 11.615160 6.939427 7.898009 23 C 6.761055 10.172074 11.201854 6.741569 7.946198 24 C 6.292581 9.280077 9.915505 5.595389 7.106980 25 C 4.975562 7.967099 8.986418 4.466687 6.100535 26 C 5.264370 2.374251 3.622488 2.358094 2.978516 27 C 6.429164 3.622798 2.346782 2.645318 3.597959 28 C 7.599312 4.075310 1.344367 4.029626 4.598289 29 C 7.842142 3.614904 2.351113 4.943150 5.072262 30 C 6.921850 2.342385 3.607846 4.795045 4.651322 31 C 5.598022 1.354937 4.065019 3.684364 3.642000 32 H 8.062072 6.896058 6.635683 4.773062 3.124956 33 H 6.769802 3.354484 4.881278 4.250791 2.133455 34 H 4.132126 4.782608 5.735380 0.973937 3.229606 35 H 2.847958 2.274814 6.229805 3.357111 4.116282 36 H 2.454294 7.226791 10.619388 6.050476 6.861495 37 H 4.432640 8.681705 11.345485 6.559198 7.245885 38 H 6.777959 10.755441 12.654137 7.956357 8.735847 39 H 7.115132 9.725927 9.761204 5.784297 7.439154 40 H 4.914730 7.361671 7.994566 3.630683 5.624569 41 H 6.572076 4.511418 2.587432 2.246503 3.717435 42 H 8.876362 4.501175 2.595684 5.986470 6.034183 43 H 7.360547 2.554938 4.506254 5.764466 5.385247 44 H 4.132614 2.332628 6.142785 3.360196 2.075694 45 H 3.539680 3.866577 6.737622 2.711293 2.044936 46 H 4.209244 4.652906 5.517773 2.613235 5.167186 47 H 3.467975 4.386150 6.610033 3.937031 5.954477 48 H 4.613079 3.476578 4.914539 3.345849 5.238201 6 7 8 9 10 6 N 0.000000 7 N 2.261462 0.000000 8 N 4.466229 6.425698 0.000000 9 N 9.121613 11.215720 7.624792 0.000000 10 C 1.319990 1.359449 5.751652 9.905196 0.000000 11 C 2.203584 1.321108 5.646219 11.276905 2.087862 12 C 2.437069 3.601749 3.344975 9.962961 3.473959 13 C 3.301847 4.374573 2.956511 9.969723 4.273094 14 C 4.629210 5.867729 2.474670 10.037605 5.725446 15 C 5.747615 6.877186 3.182718 10.375870 6.759782 16 C 4.751664 6.433593 1.302751 8.885371 6.010552 17 C 6.074864 8.066708 2.305098 7.760358 7.393064 18 C 5.271841 7.377712 1.379616 6.862354 6.578081 19 C 8.198574 10.349288 6.482535 1.159761 9.067538 20 C 5.635609 7.863565 2.463306 5.387721 6.864425 21 C 6.519714 8.772060 3.726311 4.831174 7.710644 22 C 7.227416 9.482670 4.871053 3.508569 8.311646 23 C 7.152815 9.365821 5.079807 2.595335 8.141613 24 C 6.353993 8.517458 4.247536 3.509679 7.340225 25 C 5.544392 7.727284 2.868399 4.832464 6.661223 26 C 3.999123 4.278387 4.421825 11.311889 4.595168 27 C 4.340854 4.331390 5.189477 11.487434 4.671075 28 C 5.404147 4.863829 6.540592 12.802468 5.484826 29 C 6.097831 5.325642 7.210201 13.886363 6.163933 30 C 5.860482 5.278733 6.682701 13.750718 6.106381 31 C 4.879550 4.774163 5.351738 12.528609 5.370961 32 H 2.099120 2.151192 6.384242 9.621550 1.080775 33 H 3.231720 2.148385 6.121948 12.214669 3.147497 34 H 3.256568 5.001558 1.932117 8.131643 4.376036 35 H 5.106168 6.103951 3.316624 10.931484 6.142496 36 H 6.945969 8.964548 3.347763 7.718106 8.253346 37 H 6.884407 9.092541 4.065620 5.634827 8.101284 38 H 8.045607 10.285126 5.828036 3.490541 9.099924 39 H 6.616281 8.664864 4.887750 3.492535 7.479579 40 H 5.157491 7.224365 2.525021 5.646176 6.244584 41 H 4.131965 4.405592 4.940101 10.687196 4.474660 42 H 7.034268 6.032983 8.284984 14.889143 6.972398 43 H 6.659201 5.958271 7.441029 14.659698 6.880503 44 H 3.261374 3.970564 4.038054 10.876715 4.124680 45 H 2.518806 4.195168 2.735842 9.114707 3.753222 46 H 5.642750 6.904527 3.002887 9.652635 6.638807 47 H 6.654684 7.874624 3.486540 10.575653 7.730450 48 H 6.076250 6.861463 4.185322 11.332599 6.939988 11 12 13 14 15 11 C 0.000000 12 C 2.523175 0.000000 13 C 3.344107 1.553578 0.000000 14 C 4.760927 2.549599 1.563921 0.000000 15 C 5.838086 3.921387 2.560053 1.535502 0.000000 16 C 5.441898 2.967708 2.521326 1.506436 2.487565 17 C 7.219190 4.774191 4.810599 3.917166 4.684456 18 C 6.664540 4.354483 4.256959 3.669104 4.360179 19 C 10.322828 8.892184 8.890992 8.910288 9.277811 20 C 7.366722 5.317933 5.262187 4.931712 5.495610 21 C 8.335699 6.337848 6.492813 6.137834 6.787583 22 C 9.205624 7.409640 7.555103 7.334378 7.902953 23 C 9.208105 7.603439 7.589299 7.528762 7.943116 24 C 8.340166 6.779417 6.571139 6.589635 6.879637 25 C 7.376632 5.593949 5.323322 5.230155 5.568559 26 C 3.218079 2.512296 1.526223 2.538064 3.003943 27 C 3.600924 3.567154 2.532945 3.629312 3.682756 28 C 4.234235 4.701988 3.806369 4.779194 4.685987 29 C 4.540719 5.063710 4.350784 5.133829 5.127452 30 C 4.237584 4.383100 3.849033 4.427700 4.660366 31 C 3.580709 3.107870 2.563036 3.125059 3.626161 32 H 3.131382 4.460433 5.201310 6.634630 7.614207 33 H 1.080494 2.855948 3.535317 4.813854 5.836625 34 H 4.362635 2.651974 1.924569 2.492013 3.080512 35 H 4.876598 2.751073 2.166609 1.092188 2.154719 36 H 8.143526 5.732283 5.869636 4.953876 5.684386 37 H 8.574697 6.486756 6.781601 6.303544 7.067511 38 H 10.033722 8.262083 8.511570 8.263932 8.883539 39 H 8.592879 7.242800 6.916034 7.065040 7.216823 40 H 6.843319 5.128006 4.620022 4.608412 4.789707 41 H 3.903502 3.806569 2.724851 3.871217 3.833442 42 H 5.364294 6.108236 5.433628 6.185592 6.095533 43 H 4.894803 5.066188 4.698286 5.102187 5.373528 44 H 2.736752 1.090444 2.190125 2.809612 4.228227 45 H 3.309690 1.090354 2.180551 2.760689 4.197396 46 H 6.018494 4.219282 2.780662 2.169154 1.091989 47 H 6.795573 4.715978 3.511012 2.171879 1.092394 48 H 5.800414 4.242633 2.824533 2.173876 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431508 0.000000 18 C 2.226564 1.365977 0.000000 19 C 7.735248 6.613943 5.702596 0.000000 20 C 3.596535 2.537558 1.474720 4.227960 0.000000 21 C 4.717027 3.034927 2.503586 3.719739 1.400148 22 C 5.972979 4.411738 3.775518 2.453604 2.420847 23 C 6.316616 5.202928 4.267031 1.435574 2.792387 24 C 5.538274 4.939201 3.764729 2.454089 2.420862 25 C 4.155597 3.756535 2.486782 3.720520 1.399738 26 C 3.866631 6.243194 5.749490 10.262209 6.751160 27 C 4.882628 7.241910 6.556956 10.503473 7.366961 28 C 6.138353 8.535630 7.910982 11.839762 8.748566 29 C 6.585668 8.991140 8.552300 12.884150 9.541141 30 C 5.873836 8.213055 7.955472 12.697097 9.080780 31 C 4.527287 6.847154 6.598100 11.453676 7.747815 32 H 6.805501 8.009910 7.106708 8.879126 7.183876 33 H 5.698575 7.610972 7.192349 11.229601 8.046634 34 H 2.457978 4.200525 3.180667 7.074610 3.776409 35 H 2.119982 4.266782 4.328934 9.790747 5.699064 36 H 3.489973 1.079759 2.208548 6.611145 2.939758 37 H 4.822935 2.753657 2.729106 4.584927 2.160949 38 H 6.859839 5.077517 4.648860 2.674879 3.403761 39 H 6.179767 5.875622 4.633393 2.675714 3.403881 40 H 3.777950 4.022725 2.686190 4.594117 2.150692 41 H 4.904783 7.145229 6.286144 9.746321 6.909167 42 H 7.650948 10.058997 9.630218 13.903041 10.613142 43 H 6.517115 8.771360 8.654335 13.588097 9.854674 44 H 3.358077 5.097045 4.952312 9.789427 6.060296 45 H 2.577464 3.928683 3.507240 8.030894 4.422209 46 H 2.771932 4.807096 4.203562 8.591651 5.103992 47 H 2.697657 4.501484 4.416807 9.467929 5.611509 48 H 3.440311 5.716746 5.412987 10.250757 6.539116 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788820 2.426248 1.399035 0.000000 25 C 2.414115 2.788949 2.407745 1.386147 0.000000 26 C 8.007200 9.044275 9.000838 7.907641 6.704982 27 C 8.681551 9.584474 9.342064 8.136452 7.060614 28 C 10.064760 10.967895 10.702894 9.477248 8.425695 29 C 10.819735 11.822542 11.684521 10.514437 9.381433 30 C 10.294124 11.397359 11.421850 10.345866 9.123403 31 C 8.937372 10.064939 10.149401 9.123907 7.869147 32 H 7.940502 8.373088 8.097889 7.350159 6.862955 33 H 9.044841 10.002021 10.062543 9.176216 8.129546 34 H 5.095242 5.981333 5.821087 4.711751 3.530180 35 H 6.793307 8.061517 8.386138 7.534926 6.162550 36 H 2.942459 4.261715 5.272147 5.280906 4.280845 37 H 1.084441 2.133517 3.385779 3.873019 3.401676 38 H 2.147063 1.083878 2.157191 3.407922 3.872800 39 H 3.872793 3.408041 2.156644 1.083981 2.147727 40 H 3.395353 3.872501 3.390963 2.142654 1.083568 41 H 8.242494 9.030506 8.656133 7.397780 6.423746 42 H 11.897803 12.889501 12.723552 11.533870 10.422739 43 H 11.020900 12.176300 12.284240 11.254689 9.999517 44 H 6.997680 8.150066 8.470615 7.718281 6.494008 45 H 5.340691 6.428718 6.724921 6.024202 4.850862 46 H 6.462733 7.449761 7.320179 6.160278 4.928862 47 H 6.816912 7.974202 8.116974 7.144217 5.828029 48 H 7.844654 8.946819 8.938954 7.825478 6.543332 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824976 2.428796 1.385003 0.000000 30 C 2.442929 2.786011 2.380967 1.390395 0.000000 31 C 1.394847 2.378987 2.720687 2.393949 1.384267 32 H 5.566515 5.501350 6.282414 7.051112 7.103120 33 H 3.044318 3.530558 3.905497 3.892591 3.446262 34 H 3.196974 3.608857 4.993303 5.876874 5.635202 35 H 2.757779 4.039501 4.998076 5.054822 4.098669 36 H 7.296774 8.317049 9.605697 10.030754 9.208141 37 H 8.305102 9.120075 10.488772 11.129264 10.479347 38 H 10.015564 10.600535 11.984784 12.809247 12.338342 39 H 8.135233 8.179740 9.467683 10.597774 10.570749 40 H 5.900480 6.141373 7.484831 8.489590 8.322610 41 H 2.145854 1.081633 2.146143 3.402920 3.867539 42 H 3.907950 3.404622 2.147424 1.083163 2.162387 43 H 3.410005 3.868920 3.377564 2.162370 1.083405 44 H 2.750530 3.990054 4.925203 4.984108 4.055970 45 H 3.461277 4.469462 5.690255 6.121067 5.430034 46 H 3.332341 3.678590 4.771564 5.477318 5.249537 47 H 4.010728 4.743439 5.667756 5.991392 5.427283 48 H 2.669070 3.205916 3.957476 4.272431 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408756 0.000000 33 H 2.985968 4.162239 0.000000 34 H 4.435155 5.011763 4.928134 0.000000 35 H 2.823033 7.125886 4.723295 3.494251 0.000000 36 H 7.844656 8.822894 8.540715 5.240528 5.211917 37 H 9.100590 8.398161 9.217996 5.625635 6.805891 38 H 10.991365 9.118961 10.834599 7.002018 8.928458 39 H 9.425077 7.398683 9.454808 4.997777 8.072647 40 H 7.126240 6.511468 7.555683 2.755304 5.623734 41 H 3.366936 5.160025 4.110092 3.168642 4.522109 42 H 3.386796 7.810853 4.654668 6.930189 6.062245 43 H 2.135497 7.896226 3.966740 6.556823 4.571288 44 H 2.819308 5.160292 2.701247 3.632091 2.565235 45 H 4.112938 4.601875 3.798892 2.537831 3.069223 46 H 4.259587 7.385587 6.174127 2.651968 3.061309 47 H 4.434014 8.584011 6.759031 3.894326 2.513377 48 H 3.078308 7.834959 5.639169 3.746444 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.336558 0.000000 38 H 4.726989 2.457849 0.000000 39 H 6.291343 4.956956 4.302715 0.000000 40 H 4.746942 4.297682 4.956360 2.472529 0.000000 41 H 8.220966 8.792567 10.068875 7.338543 5.459780 42 H 11.094710 12.212347 13.880683 11.576517 9.511231 43 H 9.717311 11.122335 13.085459 11.532047 9.240351 44 H 5.987302 7.000763 8.946449 8.242927 6.075881 45 H 4.834370 5.445721 7.240899 6.599040 4.560030 46 H 5.818018 6.900267 8.476881 6.381515 4.041260 47 H 5.393495 7.007592 8.908299 7.555223 5.157023 48 H 6.714570 8.126205 9.937457 8.086732 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518979 0.000000 44 H 4.472674 5.980964 4.535916 0.000000 45 H 4.538774 7.176190 6.086163 1.772230 0.000000 46 H 3.518058 6.437441 6.084122 4.762113 4.409457 47 H 4.912155 6.911138 6.007956 4.909452 4.851832 48 H 3.563631 5.173905 4.576147 4.425139 4.755266 46 47 48 46 H 0.000000 47 H 1.776100 0.000000 48 H 1.774414 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320460 0.0729819 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5157015392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4732470319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000128 -0.000014 -0.000003 Rot= 1.000000 0.000000 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2847 2398. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000001346 0.000002385 0.000000455 2 9 -0.000000666 0.000001907 0.000001118 3 9 -0.000002355 -0.000000197 -0.000000294 4 8 -0.000002547 -0.000000503 0.000002819 5 7 0.000003972 0.000000843 -0.000001261 6 7 -0.000000820 -0.000003572 0.000001823 7 7 0.000000538 -0.000000896 -0.000001639 8 7 -0.000000972 0.000000925 -0.000001267 9 7 0.000000780 -0.000004287 -0.000000567 10 6 0.000001119 -0.000001005 -0.000002635 11 6 0.000001971 -0.000000374 0.000003573 12 6 0.000002361 0.000000472 0.000000724 13 6 -0.000001864 -0.000000390 -0.000001183 14 6 0.000000802 0.000000553 0.000002276 15 6 -0.000000308 0.000001399 0.000000609 16 6 0.000000681 0.000001170 0.000000598 17 6 0.000001251 0.000000358 -0.000000164 18 6 -0.000000022 -0.000000015 0.000001492 19 6 0.000000569 -0.000001367 -0.000001647 20 6 0.000001221 -0.000001545 -0.000000736 21 6 0.000002028 0.000000340 0.000000397 22 6 -0.000000927 -0.000000869 -0.000002979 23 6 -0.000000545 -0.000002162 -0.000001614 24 6 -0.000001279 -0.000001203 -0.000000894 25 6 -0.000001991 -0.000001817 -0.000000272 26 6 -0.000001025 0.000000239 0.000001408 27 6 0.000000515 -0.000000658 0.000000307 28 6 -0.000000701 0.000001064 0.000000619 29 6 -0.000000475 0.000000654 -0.000000288 30 6 0.000000136 0.000001162 0.000001448 31 6 0.000000842 0.000002968 0.000000099 32 1 0.000002442 -0.000001763 -0.000000483 33 1 0.000001939 -0.000000338 0.000000303 34 1 0.000002623 -0.000000459 -0.000000564 35 1 -0.000002074 0.000003129 0.000001102 36 1 0.000000729 0.000001785 -0.000000564 37 1 -0.000000062 0.000000172 0.000000215 38 1 0.000000509 -0.000001636 0.000000045 39 1 -0.000000384 -0.000002373 -0.000001736 40 1 -0.000000355 -0.000000322 -0.000001270 41 1 -0.000001117 -0.000000309 -0.000001005 42 1 -0.000001186 0.000000740 0.000000639 43 1 0.000000009 0.000001815 0.000000856 44 1 0.000000665 0.000001255 -0.000000609 45 1 0.000001519 0.000000177 0.000000912 46 1 -0.000002602 0.000001161 -0.000000118 47 1 -0.000002262 0.000000509 0.000000348 48 1 -0.000001337 0.000000876 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004287 RMS 0.000001428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005089 RMS 0.000000794 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= -1.07D-08 DEPred=-1.14D-08 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00053 0.00221 0.00256 0.00361 0.00460 Eigenvalues --- 0.00630 0.00870 0.00924 0.01342 0.01384 Eigenvalues --- 0.01469 0.01808 0.01891 0.01926 0.02044 Eigenvalues --- 0.02101 0.02116 0.02150 0.02170 0.02178 Eigenvalues --- 0.02198 0.02236 0.02242 0.02249 0.02283 Eigenvalues --- 0.02375 0.02380 0.02429 0.02482 0.02560 Eigenvalues --- 0.02707 0.02848 0.03361 0.03623 0.04430 Eigenvalues --- 0.04677 0.04823 0.04894 0.05373 0.05426 Eigenvalues --- 0.05539 0.05665 0.05824 0.06520 0.06893 Eigenvalues --- 0.07411 0.07965 0.08415 0.09012 0.11276 Eigenvalues --- 0.12071 0.13403 0.13725 0.14567 0.14851 Eigenvalues --- 0.15150 0.15308 0.15651 0.15835 0.15910 Eigenvalues --- 0.15955 0.15977 0.16051 0.16878 0.18151 Eigenvalues --- 0.18479 0.18835 0.20021 0.20707 0.21175 Eigenvalues --- 0.21715 0.21838 0.22296 0.22386 0.22809 Eigenvalues --- 0.23180 0.23429 0.23749 0.24258 0.24540 Eigenvalues --- 0.24936 0.25375 0.25497 0.26003 0.26431 Eigenvalues --- 0.28190 0.29461 0.29633 0.30449 0.31807 Eigenvalues --- 0.32564 0.32821 0.33357 0.34236 0.34554 Eigenvalues --- 0.34607 0.34679 0.35099 0.35302 0.35420 Eigenvalues --- 0.35453 0.35485 0.35510 0.35585 0.35685 Eigenvalues --- 0.35916 0.35989 0.36341 0.36663 0.37202 Eigenvalues --- 0.37837 0.38372 0.39631 0.40922 0.41563 Eigenvalues --- 0.42389 0.42627 0.43293 0.43784 0.44433 Eigenvalues --- 0.45239 0.46047 0.46708 0.46987 0.47387 Eigenvalues --- 0.48014 0.48487 0.49067 0.49682 0.50433 Eigenvalues --- 0.51222 0.52163 0.53092 0.54267 0.59922 Eigenvalues --- 0.61844 0.64896 1.29223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-3.28715692D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.35941 0.02383 0.32869 0.00419 0.28388 Iteration 1 RMS(Cart)= 0.00017553 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 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56045 R4 2.54049 0.00000 0.00000 -0.00001 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65315 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 0.00002 0.00002 2.55544 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54073 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84675 0.00000 0.00000 -0.00003 -0.00003 2.84672 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00002 -0.00002 2.78680 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 -0.00002 -0.00002 2.64510 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00001 0.00001 2.63373 R44 2.63588 0.00000 0.00000 0.00002 0.00002 2.63590 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61794 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00001 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86164 0.00001 0.00001 0.00003 0.00005 1.86169 A3 1.91279 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11194 0.00000 0.00000 -0.00001 0.00000 2.11193 A5 2.25652 0.00000 -0.00001 -0.00001 -0.00002 2.25651 A6 1.78808 0.00000 -0.00001 -0.00003 -0.00003 1.78804 A7 1.78563 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00000 -0.00001 1.95792 A9 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14433 0.00000 0.00000 0.00001 0.00001 2.14434 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95456 0.00000 0.00000 -0.00001 -0.00002 1.95455 A16 1.90154 0.00000 -0.00001 -0.00003 -0.00003 1.90150 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93093 0.00000 -0.00001 0.00000 0.00000 1.93093 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89738 0.00000 0.00000 0.00004 0.00005 1.89742 A21 1.91400 0.00000 0.00000 -0.00001 -0.00001 1.91398 A22 1.92940 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91527 0.00000 0.00000 -0.00002 -0.00002 1.91525 A25 1.90794 0.00000 0.00000 0.00002 0.00002 1.90795 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92672 0.00000 -0.00001 -0.00001 -0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 -0.00003 -0.00003 1.91491 A31 1.90247 0.00000 0.00001 0.00001 0.00002 1.90248 A32 1.88983 0.00000 0.00000 0.00002 0.00002 1.88985 A33 1.92242 0.00000 -0.00001 0.00002 0.00001 1.92243 A34 1.92576 0.00000 0.00000 -0.00001 0.00000 1.92576 A35 1.92864 0.00000 0.00001 0.00000 0.00000 1.92864 A36 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89887 A37 1.89638 0.00000 0.00000 0.00001 0.00000 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00001 0.00002 1.98468 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 -0.00001 -0.00001 2.15276 A42 1.92597 0.00000 0.00000 0.00001 0.00001 1.92599 A43 2.11009 0.00000 0.00000 -0.00004 -0.00004 2.11005 A44 2.24691 0.00000 0.00000 0.00002 0.00002 2.24693 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11349 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07927 0.00000 0.00000 -0.00001 -0.00001 2.07926 A51 2.10639 0.00000 0.00000 0.00001 0.00001 2.10640 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00001 -0.00001 -0.00001 2.07657 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09546 A57 2.09188 0.00000 0.00000 0.00001 0.00000 2.09188 A58 2.09323 0.00000 0.00000 0.00001 0.00001 2.09325 A59 2.09807 0.00000 0.00000 -0.00002 -0.00002 2.09805 A60 2.08823 0.00000 0.00000 0.00001 0.00001 2.08824 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00001 0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 -0.00001 -0.00002 2.09899 A67 2.13985 0.00000 0.00000 0.00001 0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00001 0.00001 2.04391 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08861 0.00000 0.00000 -0.00001 0.00000 2.08861 A71 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00001 2.10203 A77 2.11890 0.00000 0.00000 -0.00001 -0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00001 0.00001 2.08153 A79 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00001 0.00001 2.05155 A83 2.14765 0.00000 0.00000 -0.00002 -0.00002 2.14763 A84 3.14120 0.00000 0.00000 -0.00002 -0.00003 3.14117 A85 3.14223 0.00000 0.00002 -0.00014 -0.00012 3.14211 D1 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00013 D2 3.12788 0.00000 -0.00001 -0.00001 -0.00002 3.12785 D3 0.00813 0.00000 0.00000 -0.00002 -0.00002 0.00811 D4 -3.11271 0.00000 0.00000 -0.00002 -0.00002 -3.11273 D5 1.25626 0.00000 -0.00001 -0.00002 -0.00003 1.25623 D6 -0.85777 0.00000 -0.00001 0.00001 0.00000 -0.85777 D7 -2.95838 0.00000 -0.00001 0.00000 -0.00001 -2.95839 D8 0.00532 0.00000 -0.00001 0.00001 -0.00001 0.00532 D9 3.08614 0.00000 0.00001 -0.00005 -0.00004 3.08610 D10 -0.00648 0.00000 0.00002 -0.00001 0.00001 -0.00647 D11 -3.14112 0.00000 -0.00001 0.00003 0.00002 -3.14110 D12 -3.08075 0.00000 -0.00001 0.00006 0.00004 -3.08071 D13 0.06779 0.00000 -0.00004 0.00009 0.00006 0.06785 D14 -1.58734 0.00000 0.00001 0.00012 0.00014 -1.58721 D15 2.55407 0.00000 0.00003 0.00014 0.00017 2.55424 D16 0.51001 0.00000 0.00002 0.00011 0.00013 0.51014 D17 1.48025 0.00000 0.00004 0.00005 0.00009 1.48034 D18 -0.66153 0.00000 0.00006 0.00007 0.00013 -0.66140 D19 -2.70559 0.00000 0.00005 0.00004 0.00009 -2.70550 D20 -0.00265 0.00000 0.00001 0.00000 0.00000 -0.00265 D21 3.13202 0.00000 0.00000 0.00000 0.00001 3.13203 D22 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D23 -3.13559 0.00000 0.00001 -0.00001 0.00000 -3.13559 D24 0.00446 0.00000 -0.00001 0.00001 0.00000 0.00446 D25 3.13878 0.00000 0.00002 -0.00003 -0.00002 3.13876 D26 -0.00837 0.00000 0.00001 0.00001 0.00002 -0.00835 D27 -3.13606 0.00000 0.00001 0.00003 0.00004 -3.13601 D28 0.01505 0.00000 -0.00001 -0.00003 -0.00003 0.01501 D29 -3.13657 0.00000 -0.00002 0.00001 -0.00001 -3.13658 D30 0.94788 0.00000 0.00004 0.00010 0.00015 0.94802 D31 3.07042 0.00000 0.00005 0.00007 0.00012 3.07054 D32 -1.09655 0.00000 0.00004 0.00009 0.00013 -1.09641 D33 3.07289 0.00000 0.00003 0.00006 0.00009 3.07298 D34 -1.08776 0.00000 0.00003 0.00003 0.00006 -1.08770 D35 1.02846 0.00000 0.00003 0.00005 0.00008 1.02854 D36 -1.11506 0.00000 0.00003 0.00011 0.00015 -1.11492 D37 1.00748 0.00000 0.00004 0.00008 0.00012 1.00760 D38 3.12370 0.00000 0.00003 0.00010 0.00013 3.12383 D39 -1.04022 0.00000 -0.00001 0.00006 0.00005 -1.04017 D40 1.09155 0.00000 -0.00001 0.00002 0.00000 1.09155 D41 -3.12860 0.00000 -0.00001 0.00004 0.00003 -3.12857 D42 3.12968 0.00000 -0.00001 0.00009 0.00008 3.12976 D43 -1.02174 0.00000 -0.00001 0.00005 0.00004 -1.02170 D44 1.04130 0.00000 -0.00001 0.00008 0.00006 1.04136 D45 1.02522 0.00000 0.00000 0.00007 0.00007 1.02528 D46 -3.12620 0.00000 -0.00001 0.00003 0.00002 -3.12618 D47 -1.06316 0.00000 -0.00001 0.00006 0.00004 -1.06312 D48 -0.02977 0.00000 0.00002 0.00003 0.00005 -0.02972 D49 -3.13890 0.00000 0.00001 0.00004 0.00005 -3.13884 D50 2.04271 0.00000 0.00002 0.00003 0.00005 2.04275 D51 -1.06642 0.00000 0.00001 0.00005 0.00005 -1.06637 D52 -2.13164 0.00000 0.00002 0.00003 0.00005 -2.13159 D53 1.04242 0.00000 0.00001 0.00004 0.00005 1.04247 D54 1.00613 0.00000 0.00000 0.00001 0.00001 1.00614 D55 3.10288 0.00000 -0.00001 0.00001 0.00000 3.10288 D56 -1.08935 0.00000 0.00000 0.00000 0.00000 -1.08935 D57 -1.13243 0.00000 0.00001 0.00004 0.00005 -1.13238 D58 0.96431 0.00000 0.00000 0.00004 0.00004 0.96435 D59 3.05528 0.00000 0.00001 0.00002 0.00004 3.05531 D60 3.08406 0.00000 0.00000 0.00002 0.00003 3.08408 D61 -1.10238 0.00000 0.00000 0.00002 0.00002 -1.10236 D62 0.98858 0.00000 0.00001 0.00001 0.00002 0.98860 D63 2.36920 0.00000 -0.00002 -0.00001 -0.00002 2.36918 D64 -0.78756 0.00000 -0.00002 -0.00003 -0.00005 -0.78761 D65 -1.76531 0.00000 -0.00002 -0.00003 -0.00005 -1.76537 D66 1.36111 0.00000 -0.00003 -0.00005 -0.00008 1.36103 D67 0.30919 0.00000 -0.00002 -0.00002 -0.00004 0.30915 D68 -2.84758 0.00000 -0.00002 -0.00004 -0.00006 -2.84764 D69 -0.01465 0.00000 0.00000 0.00003 0.00003 -0.01461 D70 3.13783 0.00000 0.00001 -0.00001 0.00001 3.13784 D71 3.10412 0.00000 0.00000 0.00003 0.00003 3.10415 D72 -0.02659 0.00000 0.00002 -0.00001 0.00001 -0.02658 D73 2.83222 0.00000 -0.00005 0.00021 0.00017 2.83238 D74 -0.30736 0.00000 -0.00005 0.00020 0.00015 -0.30721 D75 -0.32076 0.00000 -0.00006 0.00025 0.00019 -0.32057 D76 2.82285 0.00000 -0.00006 0.00024 0.00018 2.82303 D77 3.13212 0.00000 -0.00002 -0.00001 -0.00003 3.13209 D78 -0.02834 0.00000 0.00000 -0.00003 -0.00003 -0.02837 D79 -0.01148 0.00000 -0.00001 0.00000 -0.00001 -0.01149 D80 3.11125 0.00000 0.00000 -0.00001 -0.00001 3.11124 D81 -3.13574 0.00000 0.00001 0.00003 0.00004 -3.13570 D82 -0.00039 0.00000 0.00002 0.00001 0.00003 -0.00036 D83 0.00783 0.00000 0.00000 0.00002 0.00002 0.00785 D84 -3.14000 0.00000 0.00002 -0.00001 0.00001 -3.13999 D85 0.00726 0.00000 0.00001 -0.00002 -0.00001 0.00725 D86 3.13911 0.00000 0.00001 -0.00002 0.00000 3.13911 D87 -3.11572 0.00000 0.00000 -0.00001 -0.00001 -3.11573 D88 0.01613 0.00000 0.00000 -0.00001 0.00000 0.01613 D89 3.13838 0.00000 0.00000 0.00001 0.00001 3.13838 D90 0.00069 0.00000 0.00000 0.00003 0.00002 0.00072 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D92 -3.13118 0.00000 0.00000 0.00002 0.00002 -3.13116 D93 3.14122 0.00000 -0.00001 0.00001 0.00000 3.14122 D94 0.00261 0.00000 -0.00001 0.00001 0.00001 0.00261 D95 -0.00429 0.00000 -0.00001 -0.00001 -0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 -0.00001 3.14028 D97 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00004 D98 -3.13536 0.00000 -0.00001 0.00001 0.00000 -3.13536 D99 3.13857 0.00000 0.00000 -0.00002 -0.00002 3.13855 D100 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00323 D101 -3.10927 0.00000 -0.00002 0.00002 0.00001 -3.10926 D102 0.02670 0.00000 -0.00001 0.00000 -0.00001 0.02669 D103 0.00160 0.00000 -0.00001 0.00001 0.00000 0.00160 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13755 D105 -0.02270 0.00000 0.00000 -0.00004 -0.00003 -0.02274 D106 3.10816 0.00000 0.00002 -0.00003 -0.00001 3.10814 D107 -3.13279 0.00000 -0.00001 -0.00002 -0.00003 -3.13282 D108 -0.00193 0.00000 0.00001 -0.00002 -0.00001 -0.00194 D109 3.13942 0.00000 0.00001 -0.00001 0.00000 3.13942 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13614 0.00000 -0.00001 0.00003 0.00002 -3.13612 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D115 -0.00093 0.00000 0.00001 -0.00002 -0.00001 -0.00094 D116 3.13994 0.00000 0.00001 -0.00003 -0.00002 3.13992 D117 0.00063 0.00000 0.00000 0.00001 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00001 3.14119 D119 -3.14023 0.00000 -0.00001 0.00002 0.00001 -3.14022 D120 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D121 3.13187 0.00000 0.00001 0.00001 0.00003 3.13190 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00870 0.00000 0.00001 0.00002 0.00002 -0.00868 D124 -3.13975 0.00000 -0.00001 0.00002 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001143 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-6.111744D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992653 7.927636 6.675684 2 9 0 -2.010655 10.811605 2.836287 3 9 0 2.407159 9.474590 -0.004168 4 8 0 1.072896 8.393721 4.466361 5 7 0 1.118808 11.166212 5.086142 6 7 0 2.148132 10.902671 5.922621 7 7 0 2.708253 12.540740 4.467537 8 7 0 -0.510862 7.358551 6.485692 9 7 0 3.788374 4.283232 11.980850 10 6 0 3.072251 11.751469 5.512833 11 6 0 1.473175 12.138034 4.227275 12 6 0 -0.104751 10.395458 5.143773 13 6 0 -0.064930 9.168842 4.191185 14 6 0 -1.365015 8.318329 4.370719 15 6 0 -1.372450 7.102741 3.432612 16 6 0 -1.498546 7.858777 5.799104 17 6 0 -2.208950 7.236717 8.039750 18 6 0 -0.890546 7.008271 7.764945 19 6 0 2.997310 4.745884 11.270063 20 6 0 0.110078 6.430833 8.681507 21 6 0 -0.108188 6.400664 10.064204 22 6 0 0.832769 5.845942 10.916707 23 6 0 2.017495 5.318155 10.390656 24 6 0 2.251428 5.350953 9.011707 25 6 0 1.301098 5.904514 8.167995 26 6 0 0.060025 9.653225 2.749272 27 6 0 1.185265 9.327864 1.994028 28 6 0 1.309306 9.803222 0.698706 29 6 0 0.347799 10.603708 0.104608 30 6 0 -0.780452 10.934592 0.846746 31 6 0 -0.902798 10.458407 2.140765 32 1 0 4.041044 11.807550 5.988614 33 1 0 0.809070 12.516322 3.463515 34 1 0 0.910272 7.951677 5.318822 35 1 0 -2.220233 8.955217 4.134367 36 1 0 -2.757311 7.023238 8.945073 37 1 0 -1.011342 6.828335 10.485415 38 1 0 0.658300 5.828016 11.986302 39 1 0 3.170441 4.942539 8.607197 40 1 0 1.476231 5.926441 7.098898 41 1 0 1.959661 8.708824 2.426494 42 1 0 0.479682 10.958248 -0.910352 43 1 0 -1.564645 11.557678 0.433743 44 1 0 -0.944806 11.045798 4.897937 45 1 0 -0.212137 10.060256 6.175759 46 1 0 -0.492073 6.482564 3.613621 47 1 0 -2.268029 6.499885 3.599445 48 1 0 -1.364312 7.424858 2.388943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901282 0.000000 3 F 8.727626 5.419675 0.000000 4 O 4.650488 4.244007 4.788963 0.000000 5 N 5.469838 3.870547 5.516583 2.841293 0.000000 6 N 5.987120 5.179697 6.101913 3.093809 1.352279 7 N 7.658785 5.283842 5.430293 4.457821 2.190511 8 N 2.553280 5.243197 7.423662 2.767231 4.371824 9 N 9.349267 12.644027 13.133873 8.985404 10.101435 10 C 7.263400 5.820926 6.005316 4.045614 2.083394 11 C 6.608009 3.978861 5.086390 3.773230 1.344495 12 C 4.095959 3.021613 5.801637 2.419234 1.447232 13 C 4.035455 2.884488 4.879107 1.403988 2.488307 14 C 2.848633 2.997959 5.891169 2.440951 3.845991 15 C 3.717932 3.810326 5.632279 2.952115 5.045030 16 C 1.733635 4.214230 7.179370 2.945282 4.277614 17 C 1.718208 6.316263 9.540501 4.987813 5.936220 18 C 2.539798 6.325477 8.792992 4.081082 5.338723 19 C 8.192163 11.532618 12.239985 7.956158 9.109899 20 C 3.986313 7.606266 9.485884 4.748411 6.030589 21 C 4.704663 8.678627 10.823497 6.058307 6.999790 22 C 6.078946 9.901316 11.615133 6.939439 7.898264 23 C 6.761065 10.172142 11.201792 6.741561 7.946400 24 C 6.292590 9.280080 9.915374 5.595314 7.107047 25 C 4.975572 7.967080 8.986271 4.466578 6.100534 26 C 5.264333 2.374264 3.622483 2.358104 2.978441 27 C 6.429117 3.622816 2.346772 2.645313 3.597931 28 C 7.599273 4.075320 1.344363 4.029617 4.598221 29 C 7.842130 3.614913 2.351107 4.943146 5.072134 30 C 6.921859 2.342391 3.607842 4.795053 4.651163 31 C 5.598016 1.354934 4.065028 3.684385 3.641858 32 H 8.062176 6.895805 6.635187 4.772984 3.124936 33 H 6.769577 3.354150 4.881685 4.251017 2.133461 34 H 4.132127 4.782675 5.735343 0.973930 3.229684 35 H 2.847954 2.274888 6.229766 3.357111 4.116257 36 H 2.454272 7.226789 10.619312 6.050419 6.861478 37 H 4.432619 8.681834 11.345491 6.559230 7.246162 38 H 6.777945 10.755569 12.654145 7.956397 8.736167 39 H 7.115144 9.725898 9.761029 5.784191 7.439161 40 H 4.914755 7.361594 7.994344 3.630482 5.624423 41 H 6.572007 4.511434 2.587426 2.246485 3.717461 42 H 8.876354 4.501176 2.595684 5.986463 6.034043 43 H 7.360587 2.554949 4.506245 5.764482 5.385071 44 H 4.132432 2.332655 6.142882 3.360193 2.075675 45 H 3.539670 3.866686 6.737597 2.711215 2.044950 46 H 4.209200 4.653057 5.517804 2.613200 5.167187 47 H 3.467967 4.386295 6.610013 3.936996 5.954455 48 H 4.613072 3.476771 4.914506 3.345795 5.238177 6 7 8 9 10 6 N 0.000000 7 N 2.261477 0.000000 8 N 4.466328 6.425787 0.000000 9 N 9.121924 11.216193 7.624813 0.000000 10 C 1.319993 1.359444 5.751772 9.905687 0.000000 11 C 2.203608 1.321104 5.646265 11.277233 2.087854 12 C 2.437078 3.601739 3.344918 9.962998 3.473947 13 C 3.301769 4.374542 2.956480 9.969755 4.273010 14 C 4.629193 5.867678 2.474644 10.037605 5.725400 15 C 5.747531 6.877139 3.182620 10.375746 6.759686 16 C 4.751717 6.433585 1.302747 8.885383 6.010590 17 C 6.074999 8.066738 2.305090 7.760363 7.393198 18 C 5.272008 7.377837 1.379617 6.862360 6.578275 19 C 8.198919 10.349769 6.482554 1.159761 9.068051 20 C 5.635819 7.863780 2.463297 5.387737 6.864702 21 C 6.520103 8.772432 3.726317 4.831174 7.711114 22 C 7.227834 9.483120 4.871060 3.508570 8.312183 23 C 7.153126 9.366228 5.079818 2.595341 8.142063 24 C 6.354108 8.517700 4.247523 3.509707 7.340468 25 C 5.544433 7.727417 2.868374 4.832490 6.661362 26 C 3.998931 4.278235 4.421795 11.311916 4.594932 27 C 4.340619 4.331317 5.189421 11.487432 4.670820 28 C 5.403861 4.863656 6.540538 12.802455 5.484474 29 C 6.097528 5.325316 7.210171 13.886363 6.163512 30 C 5.860216 5.278343 6.682698 13.750746 6.105979 31 C 4.879342 4.773853 5.351739 12.528653 5.370648 32 H 2.099113 2.151179 6.384397 9.622167 1.080774 33 H 3.231743 2.148385 6.121959 12.214951 3.147490 34 H 3.256568 5.001692 1.932099 8.131640 4.376095 35 H 5.106177 6.103848 3.316627 10.931518 6.142441 36 H 6.946120 8.964572 3.347763 7.718132 8.253498 37 H 6.884881 9.092955 4.065636 5.634815 8.101825 38 H 8.046114 10.285660 5.828052 3.490523 9.100564 39 H 6.616285 8.665048 4.887728 3.492573 7.479723 40 H 5.157320 7.224327 2.524976 5.646202 6.244505 41 H 4.131754 4.405659 4.940021 10.687177 4.474487 42 H 7.033942 6.032620 8.284954 14.889136 6.971938 43 H 6.658944 5.957815 7.441049 14.659743 6.880081 44 H 3.261400 3.970509 4.037953 10.876716 4.124660 45 H 2.518852 4.195177 2.735782 9.114668 3.753249 46 H 5.642651 6.904547 3.002749 9.652451 6.638733 47 H 6.654633 7.874573 3.486454 10.575515 7.730380 48 H 6.076128 6.861384 4.185227 11.332461 6.939837 11 12 13 14 15 11 C 0.000000 12 C 2.523171 0.000000 13 C 3.344125 1.553576 0.000000 14 C 4.760887 2.549577 1.563914 0.000000 15 C 5.838086 3.921367 2.560042 1.535498 0.000000 16 C 5.441858 2.967638 2.521295 1.506420 2.487523 17 C 7.219136 4.774095 4.810549 3.917129 4.684378 18 C 6.664590 4.354429 4.256932 3.669079 4.360076 19 C 10.323165 8.892238 8.891029 8.910286 9.277673 20 C 7.366843 5.317891 5.262159 4.931677 5.495475 21 C 8.335938 6.337904 6.492845 6.137819 6.787435 22 C 9.205925 7.409710 7.555143 7.334365 7.902797 23 C 9.208382 7.603467 7.589316 7.528749 7.942974 24 C 8.340320 6.779345 6.571090 6.589594 6.879502 25 C 7.376697 5.593827 5.323240 5.230102 5.568434 26 C 3.218037 2.512309 1.526221 2.538065 3.003982 27 C 3.601019 3.567183 2.532938 3.629290 3.682745 28 C 4.234265 4.702013 3.806359 4.779182 4.686007 29 C 4.540596 5.063729 4.350780 5.133847 5.127537 30 C 4.237344 4.383113 3.849041 4.427745 4.660499 31 C 3.580491 3.107877 2.563049 3.125103 3.626284 32 H 3.131371 4.460422 5.201206 6.634584 7.614084 33 H 1.080494 2.855941 3.535393 4.813814 5.836681 34 H 4.362788 2.651976 1.924597 2.492040 3.080471 35 H 4.876497 2.751084 2.166610 1.092193 2.154730 36 H 8.143450 5.732174 5.869581 4.953833 5.684310 37 H 8.574967 6.486865 6.781667 6.303545 7.067371 38 H 10.034084 8.262201 8.511641 8.263932 8.883382 39 H 8.592995 7.242686 6.915954 7.064988 7.216693 40 H 6.843254 5.127780 4.619863 4.608337 4.789605 41 H 3.903712 3.806591 2.724833 3.871171 3.833372 42 H 5.364153 6.108251 5.433623 6.185612 6.095627 43 H 4.894492 5.066205 4.698303 5.102256 5.373697 44 H 2.736677 1.090446 2.190125 2.809559 4.228210 45 H 3.309687 1.090360 2.180555 2.760725 4.197388 46 H 6.018564 4.219257 2.780669 2.169161 1.091992 47 H 6.795550 4.715953 3.511002 2.171874 1.092396 48 H 5.800416 4.242647 2.824526 2.173874 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431487 0.000000 18 C 2.226557 1.365977 0.000000 19 C 7.735259 6.613949 5.702603 0.000000 20 C 3.596519 2.537556 1.474711 4.227976 0.000000 21 C 4.717019 3.034897 2.503570 3.719746 1.400143 22 C 5.972973 4.411710 3.775504 2.453615 2.420846 23 C 6.316618 5.202930 4.267032 1.435580 2.792397 24 C 5.538259 4.939208 3.764721 2.454103 2.420858 25 C 4.155575 3.756547 2.486772 3.720536 1.399727 26 C 3.866608 6.243149 5.749464 10.262238 6.751128 27 C 4.882588 7.241847 6.556904 10.503470 7.366899 28 C 6.138319 8.535573 7.910932 11.839748 8.748502 29 C 6.585659 8.991110 8.552275 12.884153 9.541100 30 C 5.873852 8.213050 7.955475 12.697131 9.080770 31 C 4.527298 6.847141 6.598104 11.453726 7.747811 32 H 6.805569 8.010124 7.106969 8.879764 7.184236 33 H 5.698490 7.610821 7.192331 11.229885 8.046690 34 H 2.457988 4.200495 3.180641 7.074610 3.776365 35 H 2.119990 4.266777 4.328944 9.790781 5.699066 36 H 3.489948 1.079761 2.208560 6.611171 2.939784 37 H 4.822935 2.753601 2.729089 4.584928 2.160943 38 H 6.859840 5.077483 4.648848 2.674879 3.403763 39 H 6.179747 5.875635 4.633385 2.675725 3.403874 40 H 3.777921 4.022758 2.686189 4.594128 2.150683 41 H 4.904719 7.145142 6.286065 9.746298 6.909080 42 H 7.650941 10.058969 9.630193 13.903037 10.613099 43 H 6.517157 8.771384 8.654365 13.588150 9.854687 44 H 3.357951 5.096876 4.952202 9.789443 6.060206 45 H 2.577446 3.928625 3.507187 8.030881 4.422139 46 H 2.771874 4.806977 4.203408 8.591447 5.103796 47 H 2.697626 4.501413 4.416707 9.467771 5.611374 48 H 3.440276 5.716680 5.412892 10.250607 6.538982 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407681 1.399595 0.000000 24 C 2.788805 2.426239 1.399036 0.000000 25 C 2.414096 2.788939 2.407751 1.386148 0.000000 26 C 8.007226 9.044309 9.000848 7.907584 6.704898 27 C 8.681547 9.584479 9.342041 8.136359 7.060497 28 C 10.064753 10.967895 10.702862 9.477145 8.425573 29 C 10.819752 11.822564 11.684508 10.514354 9.381333 30 C 10.294171 11.397410 11.421869 10.345816 9.123334 31 C 8.937425 10.064998 10.149433 9.123874 7.869091 32 H 7.941093 8.373763 8.098454 7.350473 6.863150 33 H 9.044984 10.002230 10.062762 9.176347 8.129590 34 H 5.095247 5.981341 5.821072 4.711673 3.530072 35 H 6.793337 8.061547 8.386162 7.534913 6.162525 36 H 2.942432 4.261694 5.272172 5.280951 4.280897 37 H 1.084440 2.133507 3.385776 3.873002 3.401656 38 H 2.147066 1.083879 2.157188 3.407912 3.872791 39 H 3.872777 3.408033 2.156640 1.083981 2.147728 40 H 3.395337 3.872492 3.390966 2.142651 1.083569 41 H 8.242463 9.030487 8.656087 7.397665 6.423604 42 H 11.897817 12.889518 12.723533 11.533781 10.422636 43 H 11.020972 12.176373 12.284278 11.254658 9.999470 44 H 6.997679 8.150084 8.470601 7.718179 6.493856 45 H 5.340732 6.428753 6.724890 6.024059 4.850678 46 H 6.462515 7.449534 7.319971 6.160087 4.928684 47 H 6.816734 7.974015 8.116819 7.144096 5.827931 48 H 7.844517 8.946670 8.938805 7.825322 6.543187 26 27 28 29 30 26 C 0.000000 27 C 1.393707 0.000000 28 C 2.405832 1.385356 0.000000 29 C 2.824974 2.428792 1.385000 0.000000 30 C 2.442930 2.786014 2.380967 1.390397 0.000000 31 C 1.394857 2.379006 2.720700 2.393959 1.384271 32 H 5.566233 5.501002 6.281946 7.050589 7.102653 33 H 3.044427 3.530889 3.905805 3.892700 3.446147 34 H 3.196994 3.608846 4.993288 5.876876 5.635228 35 H 2.757767 4.039472 4.998053 5.054826 4.098701 36 H 7.296722 8.316985 9.605637 10.030717 9.208124 37 H 8.305164 9.120109 10.488806 11.129324 10.479437 38 H 10.015632 10.600574 11.984820 12.809305 12.338429 39 H 8.135141 8.179609 9.467539 10.597648 10.570660 40 H 5.900322 6.141176 7.484635 8.489421 8.322476 41 H 2.145856 1.081632 2.146142 3.402917 3.867541 42 H 3.907947 3.404618 2.147423 1.083161 2.162381 43 H 3.410010 3.868923 3.377561 2.162367 1.083405 44 H 2.750583 3.990137 4.925298 4.984202 4.056048 45 H 3.461294 4.469452 5.690252 6.121089 5.430085 46 H 3.332417 3.678625 4.771632 5.477443 5.249696 47 H 4.010758 4.743424 5.667773 5.991477 5.427417 48 H 2.669118 3.205890 3.957493 4.272539 3.877821 31 32 33 34 35 31 C 0.000000 32 H 6.408408 0.000000 33 H 2.985828 4.162228 0.000000 34 H 4.435196 5.011796 4.928325 0.000000 35 H 2.823059 7.125842 4.723155 3.494293 0.000000 36 H 7.844629 8.823146 8.540522 5.240501 5.211898 37 H 9.100681 8.398834 9.218144 5.625672 6.805943 38 H 10.991458 9.119761 10.834855 7.002051 8.928506 39 H 9.425010 7.398871 9.454931 4.997668 8.072617 40 H 7.126119 6.511408 7.555637 2.755098 5.623680 41 H 3.366951 5.159743 4.110513 3.168604 4.522063 42 H 3.386800 7.810271 4.654761 6.930187 6.062250 43 H 2.135501 7.895744 3.966489 6.556863 4.571348 44 H 2.819360 5.160285 2.701127 3.632085 2.565206 45 H 4.112992 4.601913 3.798867 2.537764 3.069339 46 H 4.259733 7.385473 6.174281 2.651901 3.061328 47 H 4.434129 8.583928 6.759033 3.894298 2.513380 48 H 3.078475 7.834761 5.639264 3.746393 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336461 0.000000 38 H 4.726947 2.457845 0.000000 39 H 6.291400 4.956939 4.302706 0.000000 40 H 4.747020 4.297666 4.956352 2.472524 0.000000 41 H 8.220881 8.792571 10.068889 7.338390 5.459552 42 H 11.094676 12.212406 13.880738 11.576384 9.511061 43 H 9.717321 11.122452 13.085570 11.531975 9.240241 44 H 5.987109 7.000810 8.946514 8.242793 6.075646 45 H 4.834303 5.445841 7.240990 6.598844 4.559737 46 H 5.817904 6.900055 8.476649 6.381339 4.041120 47 H 5.393425 7.007405 8.908096 7.555121 5.156984 48 H 6.714506 8.126088 9.937312 8.086567 5.700668 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950532 2.518965 0.000000 44 H 4.472741 5.981058 4.535995 0.000000 45 H 4.538729 7.176209 6.086238 1.772266 0.000000 46 H 3.518025 6.437576 6.084309 4.762095 4.409398 47 H 4.912086 6.911236 6.008135 4.909412 4.851837 48 H 3.563534 5.174022 4.576368 4.425183 4.755292 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774417 1.771326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320510 0.0729810 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5234981663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4810431620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000206 -0.000003 0.000023 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3673 3474. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001970 0.000001582 0.000002516 2 9 0.000000027 0.000002177 0.000003021 3 9 0.000000730 -0.000001037 -0.000002860 4 8 0.000003034 0.000003344 -0.000010162 5 7 -0.000003425 -0.000004580 0.000001913 6 7 -0.000004694 0.000007427 -0.000012291 7 7 0.000002609 0.000001829 -0.000002800 8 7 -0.000002097 -0.000003410 0.000002692 9 7 -0.000000337 -0.000008692 -0.000001599 10 6 0.000011062 -0.000003218 0.000005605 11 6 0.000000477 -0.000006071 0.000009151 12 6 0.000007981 0.000006238 -0.000002287 13 6 -0.000001207 -0.000002566 0.000006645 14 6 0.000001250 0.000001306 -0.000004054 15 6 -0.000002364 -0.000002039 -0.000002231 16 6 -0.000002653 0.000002622 0.000000326 17 6 -0.000004241 -0.000001653 0.000004226 18 6 -0.000003030 0.000006904 -0.000001991 19 6 -0.000000710 0.000008872 -0.000003005 20 6 -0.000001843 -0.000001782 0.000002805 21 6 -0.000000166 0.000002017 0.000006407 22 6 0.000003743 -0.000004001 0.000000174 23 6 -0.000002148 -0.000003952 -0.000002919 24 6 0.000000086 -0.000002951 0.000000858 25 6 0.000005655 -0.000005654 -0.000004751 26 6 -0.000001603 0.000002206 -0.000001438 27 6 -0.000005868 0.000002138 0.000005268 28 6 0.000000109 0.000001370 0.000000321 29 6 -0.000004038 0.000002866 0.000001168 30 6 -0.000000799 0.000000257 0.000004242 31 6 0.000009073 -0.000004746 -0.000002669 32 1 0.000003999 -0.000001182 0.000000178 33 1 0.000002303 -0.000001254 0.000000335 34 1 -0.000003623 -0.000000568 0.000003620 35 1 -0.000000070 0.000000875 0.000001698 36 1 0.000002876 0.000000432 -0.000000331 37 1 -0.000000820 0.000000182 0.000000622 38 1 -0.000000783 -0.000001334 -0.000000854 39 1 0.000000014 -0.000002291 -0.000002566 40 1 -0.000000406 -0.000000966 -0.000000904 41 1 -0.000000903 -0.000000884 -0.000001120 42 1 -0.000000704 0.000000480 -0.000000660 43 1 -0.000000368 0.000001867 0.000001129 44 1 -0.000000851 -0.000001218 0.000002573 45 1 -0.000000715 0.000002672 -0.000003883 46 1 -0.000003847 0.000003812 -0.000000209 47 1 -0.000001755 0.000001219 -0.000000091 48 1 -0.000000930 0.000001356 -0.000001816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012291 RMS 0.000003571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010238 RMS 0.000002467 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 3.38D-09 DEPred=-6.11D-10 R=-5.53D+00 Trust test=-5.53D+00 RLast= 6.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00165 0.00229 0.00313 0.00431 0.00498 Eigenvalues --- 0.00804 0.00851 0.00890 0.01392 0.01499 Eigenvalues --- 0.01566 0.01765 0.01891 0.01924 0.02072 Eigenvalues --- 0.02113 0.02120 0.02152 0.02173 0.02185 Eigenvalues --- 0.02201 0.02230 0.02242 0.02258 0.02294 Eigenvalues --- 0.02372 0.02404 0.02498 0.02507 0.02568 Eigenvalues --- 0.02751 0.02981 0.03381 0.03868 0.04445 Eigenvalues --- 0.04742 0.04833 0.05277 0.05362 0.05471 Eigenvalues --- 0.05575 0.05691 0.06008 0.06588 0.07294 Eigenvalues --- 0.07695 0.08095 0.08418 0.08981 0.11256 Eigenvalues --- 0.12300 0.13664 0.13954 0.14576 0.14861 Eigenvalues --- 0.15300 0.15544 0.15649 0.15871 0.15906 Eigenvalues --- 0.15956 0.15989 0.16038 0.16853 0.17950 Eigenvalues --- 0.18373 0.19095 0.20159 0.20846 0.21543 Eigenvalues --- 0.21856 0.21945 0.22371 0.22628 0.23009 Eigenvalues --- 0.23393 0.23501 0.23753 0.24412 0.24632 Eigenvalues --- 0.24926 0.25201 0.25422 0.26339 0.27596 Eigenvalues --- 0.28470 0.29233 0.29541 0.30317 0.31660 Eigenvalues --- 0.32619 0.33102 0.33644 0.34328 0.34489 Eigenvalues --- 0.34655 0.34881 0.34899 0.35154 0.35361 Eigenvalues --- 0.35480 0.35515 0.35550 0.35576 0.35735 Eigenvalues --- 0.35916 0.35965 0.36388 0.36705 0.37205 Eigenvalues --- 0.38229 0.38901 0.39724 0.40632 0.41328 Eigenvalues --- 0.42508 0.43244 0.43674 0.43891 0.44503 Eigenvalues --- 0.45622 0.46057 0.46637 0.46919 0.47121 Eigenvalues --- 0.48057 0.48592 0.49159 0.49439 0.50408 Eigenvalues --- 0.51585 0.52366 0.52591 0.54124 0.59936 Eigenvalues --- 0.62069 0.64841 1.26528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-2.95482995D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.09257 0.52375 0.03262 0.33822 0.01285 Iteration 1 RMS(Cart)= 0.00015941 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 3.27610 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56045 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65315 0.00000 -0.00001 0.00000 -0.00001 2.65315 R6 1.84046 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55544 0.00000 -0.00001 0.00000 -0.00002 2.55542 R8 2.54073 -0.00001 -0.00001 -0.00001 -0.00001 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49652 0.00001 0.00001 0.00000 0.00000 2.49653 R13 2.46183 0.00000 0.00001 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R21 2.95537 0.00001 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00001 0.00000 0.00001 2.90168 R24 2.84672 0.00001 0.00003 0.00000 0.00002 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 0.00000 2.06394 R26 2.06357 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 -0.00001 2.04045 R31 2.78680 0.00001 0.00002 0.00000 0.00002 2.78682 R32 2.71285 0.00000 -0.00001 0.00000 -0.00001 2.71285 R33 2.64589 0.00001 0.00001 0.00000 0.00001 2.64589 R34 2.64510 0.00001 0.00002 0.00000 0.00002 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04929 0.00000 0.00000 0.00000 0.00001 2.04930 R37 2.64485 0.00000 0.00000 0.00000 -0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63373 0.00000 -0.00001 0.00000 -0.00001 2.63372 R44 2.63590 -0.00001 -0.00002 0.00000 -0.00002 2.63588 R45 2.61794 0.00000 0.00001 0.00000 0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00001 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 -0.00001 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86169 -0.00001 -0.00003 0.00002 -0.00002 1.86167 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00002 1.91280 A4 2.11193 0.00000 0.00000 0.00001 0.00001 2.11195 A5 2.25651 0.00000 0.00001 -0.00001 0.00001 2.25651 A6 1.78804 0.00001 0.00003 0.00000 0.00003 1.78807 A7 1.78563 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00930 -0.00001 -0.00002 0.00000 -0.00002 2.00928 A10 2.12264 0.00000 0.00001 0.00000 0.00002 2.12265 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15123 A12 1.92897 0.00001 0.00001 0.00001 0.00001 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95455 0.00001 0.00001 0.00001 0.00002 1.95457 A16 1.90150 0.00000 0.00003 0.00000 0.00003 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93093 0.00000 0.00000 -0.00001 -0.00001 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89742 0.00000 -0.00004 0.00000 -0.00004 1.89739 A21 1.91398 0.00000 0.00001 0.00000 0.00001 1.91400 A22 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91525 0.00000 0.00002 0.00001 0.00002 1.91527 A25 1.90795 0.00000 -0.00002 0.00000 -0.00002 1.90793 A26 1.92742 0.00000 -0.00001 0.00000 -0.00001 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91491 0.00000 0.00003 0.00000 0.00002 1.91494 A31 1.90248 0.00000 -0.00001 0.00000 -0.00001 1.90247 A32 1.88985 0.00000 -0.00002 0.00000 -0.00002 1.88983 A33 1.92243 0.00000 -0.00001 0.00000 -0.00002 1.92241 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92577 A35 1.92864 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 -0.00001 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 -0.00001 -0.00001 0.00000 -0.00001 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00001 0.00001 0.00000 0.00001 2.15277 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11005 0.00000 0.00003 -0.00001 0.00003 2.11008 A44 2.24693 0.00000 -0.00002 0.00001 -0.00002 2.24691 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07926 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10640 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A56 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A57 2.09188 0.00000 -0.00001 0.00000 -0.00001 2.09188 A58 2.09325 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09805 0.00000 0.00002 0.00000 0.00001 2.09806 A60 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09525 0.00000 0.00001 0.00000 0.00001 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 -0.00001 0.00000 -0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09899 0.00000 0.00001 0.00000 0.00001 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04391 0.00000 -0.00001 0.00000 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08861 0.00000 0.00000 0.00000 0.00001 2.08862 A71 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00001 0.00000 0.00001 2.11889 A78 2.08153 0.00000 -0.00001 0.00000 -0.00001 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05155 0.00000 -0.00001 0.00000 -0.00001 2.05155 A83 2.14763 0.00000 0.00002 0.00000 0.00002 2.14765 A84 3.14117 0.00000 0.00002 -0.00001 0.00001 3.14119 A85 3.14211 0.00001 0.00011 0.00000 0.00012 3.14223 D1 0.00013 0.00000 0.00000 0.00001 0.00000 0.00013 D2 3.12785 0.00000 0.00001 0.00001 0.00002 3.12787 D3 0.00811 0.00000 0.00002 0.00000 0.00001 0.00813 D4 -3.11273 0.00000 0.00002 0.00000 0.00002 -3.11271 D5 1.25623 0.00000 0.00002 0.00004 0.00006 1.25629 D6 -0.85777 0.00000 -0.00002 0.00003 0.00002 -0.85776 D7 -2.95839 0.00000 0.00000 0.00004 0.00003 -2.95836 D8 0.00532 0.00000 -0.00001 0.00001 0.00000 0.00532 D9 3.08610 0.00000 0.00005 0.00000 0.00004 3.08614 D10 -0.00647 0.00000 0.00001 -0.00001 0.00000 -0.00647 D11 -3.14110 0.00000 -0.00002 -0.00001 -0.00003 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0.00000 -0.00004 0.00002 -0.00002 -0.02974 D49 -3.13884 0.00000 -0.00005 0.00001 -0.00003 -3.13888 D50 2.04275 0.00000 -0.00004 0.00002 -0.00002 2.04273 D51 -1.06637 0.00000 -0.00005 0.00001 -0.00004 -1.06640 D52 -2.13159 0.00000 -0.00004 0.00002 -0.00002 -2.13161 D53 1.04247 0.00000 -0.00005 0.00001 -0.00003 1.04244 D54 1.00614 0.00000 -0.00002 0.00002 0.00000 1.00614 D55 3.10288 0.00000 -0.00001 0.00002 0.00000 3.10288 D56 -1.08935 0.00000 0.00000 0.00002 0.00002 -1.08933 D57 -1.13238 0.00000 -0.00004 0.00002 -0.00002 -1.13241 D58 0.96435 0.00000 -0.00004 0.00002 -0.00002 0.96433 D59 3.05531 0.00000 -0.00003 0.00002 -0.00001 3.05531 D60 3.08408 0.00000 -0.00003 0.00002 -0.00001 3.08408 D61 -1.10236 0.00000 -0.00002 0.00002 0.00000 -1.10237 D62 0.98860 0.00000 -0.00001 0.00002 0.00001 0.98860 D63 2.36918 0.00000 0.00002 -0.00009 -0.00007 2.36911 D64 -0.78761 0.00000 0.00004 -0.00009 -0.00005 -0.78766 D65 -1.76537 0.00000 0.00005 -0.00009 -0.00005 -1.76541 D66 1.36103 0.00000 0.00006 -0.00009 -0.00003 1.36100 D67 0.30915 0.00000 0.00004 -0.00009 -0.00005 0.30910 D68 -2.84764 0.00000 0.00005 -0.00009 -0.00003 -2.84767 D69 -0.01461 0.00000 -0.00003 0.00000 -0.00003 -0.01464 D70 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D71 3.10415 0.00000 -0.00003 0.00000 -0.00003 3.10412 D72 -0.02658 0.00000 0.00000 0.00001 0.00001 -0.02657 D73 2.83238 0.00000 -0.00018 0.00001 -0.00017 2.83221 D74 -0.30721 0.00000 -0.00016 0.00000 -0.00016 -0.30737 D75 -0.32057 0.00000 -0.00021 0.00000 -0.00021 -0.32078 D76 2.82303 0.00000 -0.00019 -0.00001 -0.00020 2.82282 D77 3.13209 0.00000 0.00002 -0.00001 0.00001 3.13210 D78 -0.02837 0.00000 0.00003 0.00000 0.00003 -0.02834 D79 -0.01149 0.00000 0.00000 -0.00001 0.00000 -0.01149 D80 3.11124 0.00000 0.00001 0.00001 0.00001 3.11125 D81 -3.13570 0.00000 -0.00003 0.00000 -0.00003 -3.13573 D82 -0.00036 0.00000 -0.00002 0.00002 0.00000 -0.00036 D83 0.00785 0.00000 -0.00001 0.00000 -0.00002 0.00783 D84 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 D85 0.00725 0.00000 0.00001 0.00001 0.00003 0.00728 D86 3.13911 0.00000 0.00001 0.00001 0.00002 3.13913 D87 -3.11573 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00001 0.00000 0.00000 0.01613 D89 3.13838 0.00000 -0.00001 -0.00001 -0.00002 3.13836 D90 0.00072 0.00000 -0.00002 -0.00001 -0.00003 0.00069 D91 0.00650 0.00000 0.00000 -0.00001 -0.00002 0.00649 D92 -3.13116 0.00000 -0.00002 -0.00001 -0.00002 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 -0.00001 0.00001 -0.00001 0.00261 D95 -0.00430 0.00000 0.00001 0.00000 0.00001 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00003 D98 -3.13536 0.00000 -0.00001 -0.00001 -0.00001 -3.13538 D99 3.13855 0.00000 0.00002 0.00001 0.00002 3.13858 D100 0.00323 0.00000 0.00000 -0.00001 0.00000 0.00323 D101 -3.10926 0.00000 -0.00001 -0.00001 -0.00002 -3.10928 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D103 0.00160 0.00000 0.00000 0.00000 -0.00001 0.00159 D104 3.13755 0.00000 0.00001 0.00001 0.00002 3.13757 D105 -0.02274 0.00000 0.00003 0.00001 0.00004 -0.02270 D106 3.10814 0.00000 0.00002 0.00001 0.00003 3.10817 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00002 -0.00193 D109 3.13942 0.00000 0.00001 0.00001 0.00001 3.13944 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00351 0.00000 -0.00001 -0.00001 -0.00001 0.00350 D112 -3.13612 0.00000 -0.00002 -0.00001 -0.00004 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 -0.00001 -3.14057 D114 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D115 -0.00094 0.00000 0.00001 0.00001 0.00002 -0.00092 D116 3.13992 0.00000 0.00002 0.00001 0.00003 3.13996 D117 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14022 0.00000 -0.00001 -0.00001 -0.00002 -3.14025 D120 0.00033 0.00000 -0.00001 -0.00001 -0.00002 0.00031 D121 3.13190 0.00000 -0.00002 0.00000 -0.00002 3.13188 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00868 0.00000 -0.00002 0.00000 -0.00002 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000853 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-3.960435D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992612 7.927666 6.675704 2 9 0 -2.010699 10.811503 2.836251 3 9 0 2.407158 9.474646 -0.004198 4 8 0 1.072937 8.393812 4.466372 5 7 0 1.118793 11.166283 5.086161 6 7 0 2.148010 10.902833 5.922787 7 7 0 2.708303 12.540803 4.467674 8 7 0 -0.510844 7.358511 6.485690 9 7 0 3.788336 4.283065 11.980816 10 6 0 3.072181 11.751614 5.513082 11 6 0 1.473264 12.138047 4.227280 12 6 0 -0.104775 10.395547 5.143714 13 6 0 -0.064914 9.168885 4.191182 14 6 0 -1.364980 8.318333 4.370708 15 6 0 -1.372398 7.102770 3.432560 16 6 0 -1.498516 7.858765 5.799100 17 6 0 -2.208921 7.236732 8.039770 18 6 0 -0.890524 7.008269 7.764954 19 6 0 2.997310 4.745822 11.270054 20 6 0 0.110091 6.430792 8.681519 21 6 0 -0.108072 6.400840 10.064240 22 6 0 0.832880 5.846091 10.916734 23 6 0 2.017496 5.318094 10.390652 24 6 0 2.251328 5.350669 9.011681 25 6 0 1.301001 5.904234 8.167970 26 6 0 0.060033 9.653235 2.749258 27 6 0 1.185289 9.327924 1.994024 28 6 0 1.309293 9.803243 0.698680 29 6 0 0.347722 10.603634 0.104553 30 6 0 -0.780541 10.934473 0.846689 31 6 0 -0.902831 10.458332 2.140724 32 1 0 4.040905 11.807755 5.989000 33 1 0 0.809263 12.516248 3.463386 34 1 0 0.910300 7.951763 5.318835 35 1 0 -2.220213 8.955207 4.134378 36 1 0 -2.757262 7.023251 8.945101 37 1 0 -1.011142 6.828685 10.485464 38 1 0 0.658484 5.828317 11.986344 39 1 0 3.170260 4.942088 8.607152 40 1 0 1.476049 5.926004 7.098855 41 1 0 1.959721 8.708931 2.426494 42 1 0 0.479567 10.958120 -0.910433 43 1 0 -1.564785 11.557485 0.433672 44 1 0 -0.944822 11.045870 4.897803 45 1 0 -0.212259 10.060397 6.175701 46 1 0 -0.492004 6.482621 3.613551 47 1 0 -2.267959 6.499883 3.599375 48 1 0 -1.364264 7.424917 2.388896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901231 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650498 4.243977 4.788982 0.000000 5 N 5.469820 3.870619 5.516636 2.841273 0.000000 6 N 5.987028 5.179760 6.102132 3.093883 1.352270 7 N 7.658776 5.284033 5.430436 4.457797 2.190519 8 N 2.553276 5.243198 7.423705 2.767282 4.371901 9 N 9.349256 12.644065 13.133953 8.985460 10.101555 10 C 7.263332 5.821075 6.005598 4.045666 2.083411 11 C 6.608036 3.979030 5.086381 3.773158 1.344490 12 C 4.095978 3.021581 5.801626 2.419244 1.447226 13 C 4.035454 2.884460 4.879123 1.403985 2.488322 14 C 2.848651 2.997901 5.891171 2.440961 3.846013 15 C 3.718001 3.810212 5.632242 2.952155 5.045053 16 C 1.733639 4.214198 7.179389 2.945303 4.277646 17 C 1.718208 6.316241 9.540538 4.987845 5.936232 18 C 2.539790 6.325464 8.793033 4.081121 5.338760 19 C 8.192152 11.532636 12.240050 7.956201 9.109977 20 C 3.986313 7.606283 9.485949 4.748471 6.030667 21 C 4.704673 8.678581 10.823498 6.058287 6.999708 22 C 6.078954 9.901287 11.615142 6.939429 7.898213 23 C 6.761057 10.172162 11.201859 6.741611 7.946483 24 C 6.292584 9.280169 9.915520 5.595459 7.107300 25 C 4.975565 7.967175 8.986420 4.466747 6.100811 26 C 5.264334 2.374255 3.622487 2.358093 2.978489 27 C 6.429130 3.622802 2.346781 2.645316 3.597958 28 C 7.599276 4.075309 1.344366 4.029624 4.598278 29 C 7.842108 3.614905 2.351110 4.943149 5.072233 30 C 6.921818 2.342385 3.607843 4.795043 4.651271 31 C 5.597990 1.354939 4.065016 3.684364 3.641944 32 H 8.062073 6.895960 6.635582 4.773074 3.124956 33 H 6.769662 3.354347 4.881470 4.250880 2.133451 34 H 4.132118 4.782633 5.735367 0.973936 3.229666 35 H 2.847943 2.274832 6.229782 3.357115 4.116273 36 H 2.454286 7.226774 10.619346 6.050444 6.861481 37 H 4.432636 8.681729 11.345435 6.559152 7.245954 38 H 6.777954 10.755505 12.654116 7.956350 8.736033 39 H 7.115136 9.726031 9.761237 5.784395 7.439522 40 H 4.914737 7.361746 7.994572 3.630777 5.624863 41 H 6.572044 4.511425 2.587428 2.246506 3.717468 42 H 8.876325 4.501173 2.595683 5.986468 6.034160 43 H 7.360519 2.554939 4.506249 5.764466 5.385191 44 H 4.132503 2.332599 6.142811 3.360193 2.075689 45 H 3.539621 3.866584 6.737625 2.711280 2.044939 46 H 4.209273 4.652940 5.517740 2.613235 5.167198 47 H 3.468066 4.386184 6.609968 3.937034 5.954486 48 H 4.613133 3.476632 4.914460 3.345835 5.238189 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466384 6.425841 0.000000 9 N 9.122045 11.216238 7.624810 0.000000 10 C 1.319993 1.359449 5.751817 9.905740 0.000000 11 C 2.203583 1.321106 5.646332 11.277305 2.087858 12 C 2.437075 3.601743 3.345053 9.963168 3.473961 13 C 3.301827 4.374586 2.956531 9.969813 4.273088 14 C 4.629221 5.867733 2.474663 10.037619 5.725456 15 C 5.747607 6.877193 3.182653 10.375770 6.759779 16 C 4.751715 6.433622 1.302750 8.885384 6.010604 17 C 6.074928 8.066729 2.305095 7.760353 7.393129 18 C 5.271992 7.377841 1.379617 6.862358 6.578244 19 C 8.198986 10.349765 6.482548 1.159762 9.068047 20 C 5.635855 7.863804 2.463308 5.387725 6.864701 21 C 6.519930 8.772267 3.726310 4.831173 7.710892 22 C 7.227705 9.482972 4.871054 3.508566 8.311988 23 C 7.153192 9.366237 5.079816 2.595338 8.142066 24 C 6.354406 8.517913 4.247547 3.509691 7.340716 25 C 5.544751 7.727660 2.868408 4.832476 6.661634 26 C 3.999053 4.278356 4.421830 11.311968 4.595101 27 C 4.340777 4.331409 5.189462 11.487492 4.671018 28 C 5.404058 4.863824 6.540573 12.802524 5.484742 29 C 6.097738 5.325579 7.210192 13.886434 6.163824 30 C 5.860390 5.278622 6.682707 13.750805 6.106259 31 C 4.879468 4.774062 5.351754 12.528701 5.370856 32 H 2.099124 2.151191 6.384426 9.622193 1.080776 33 H 3.231718 2.148383 6.122030 12.215023 3.147494 34 H 3.256608 5.001657 1.932135 8.131692 4.376110 35 H 5.106175 6.103921 3.316633 10.931522 6.142488 36 H 6.946023 8.964548 3.347760 7.718098 8.253399 37 H 6.884544 9.092654 4.065613 5.634824 8.101441 38 H 8.045876 10.285408 5.828037 3.490531 9.100248 39 H 6.616743 8.665399 4.887763 3.492554 7.480143 40 H 5.157857 7.224757 2.525032 5.646190 6.245002 41 H 4.131915 4.405682 4.940080 10.687244 4.474652 42 H 7.034177 6.032925 8.284970 14.889211 6.972290 43 H 6.659113 5.958134 7.441041 14.659796 6.880374 44 H 3.261389 3.970535 4.038112 10.876920 4.124677 45 H 2.518835 4.195169 2.735953 9.114916 3.753242 46 H 5.642740 6.904567 3.002785 9.652486 6.638819 47 H 6.654697 7.874632 3.486475 10.575516 7.730463 48 H 6.076211 6.861443 4.185266 11.332495 6.939949 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344132 1.553578 0.000000 14 C 4.760926 2.549603 1.563919 0.000000 15 C 5.838098 3.921390 2.560050 1.535503 0.000000 16 C 5.441907 2.967711 2.521315 1.506432 2.487558 17 C 7.219172 4.774168 4.810573 3.917156 4.684454 18 C 6.664627 4.354533 4.256964 3.669098 4.360134 19 C 10.323196 8.892377 8.891071 8.910297 9.277709 20 C 7.366901 5.318036 5.262215 4.931707 5.495534 21 C 8.335843 6.337924 6.492824 6.137826 6.787519 22 C 9.205846 7.409758 7.555135 7.334373 7.902871 23 C 9.208425 7.603613 7.589365 7.528765 7.943016 24 C 8.340526 6.779616 6.571223 6.589639 6.879524 25 C 7.376932 5.594124 5.323393 5.230155 5.568452 26 C 3.218083 2.512291 1.526221 2.538056 3.003936 27 C 3.600994 3.567160 2.532944 3.629294 3.682724 28 C 4.234291 4.701993 3.806366 4.779172 4.685949 29 C 4.540722 5.063714 4.350782 5.133812 5.127425 30 C 4.237525 4.383095 3.849032 4.427693 4.660361 31 C 3.580640 3.107858 2.563035 3.125061 3.626172 32 H 3.131379 4.460438 5.201302 6.634647 7.614205 33 H 1.080494 2.855930 3.535351 4.813840 5.836637 34 H 4.362728 2.652004 1.924587 2.492031 3.080509 35 H 4.876563 2.751076 2.166610 1.092192 2.154730 36 H 8.143483 5.732243 5.869602 4.953863 5.684389 37 H 8.574757 6.486779 6.781584 6.303530 7.067467 38 H 10.033924 8.262187 8.511595 8.263927 8.883464 39 H 8.593306 7.243029 6.916138 7.065047 7.216696 40 H 6.843641 5.128196 4.620109 4.608413 4.789588 41 H 3.903628 3.806587 2.724854 3.871198 3.833398 42 H 5.364304 6.108243 5.433626 6.185570 6.095497 43 H 4.894717 5.066184 4.698287 5.102184 5.373530 44 H 2.736711 1.090446 2.190120 2.809595 4.228214 45 H 3.309676 1.090355 2.180555 2.760716 4.197416 46 H 6.018537 4.219281 2.780661 2.169150 1.091987 47 H 6.795580 4.715988 3.511014 2.171885 1.092396 48 H 5.800415 4.242638 2.824529 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735258 6.613940 5.702600 0.000000 20 C 3.596535 2.537557 1.474720 4.227964 0.000000 21 C 4.717023 3.034923 2.503581 3.719741 1.400147 22 C 5.972977 4.411729 3.775513 2.453606 2.420845 23 C 6.316621 5.202924 4.267032 1.435576 2.792388 24 C 5.538281 4.939197 3.764731 2.454094 2.420862 25 C 4.155602 3.756532 2.486783 3.720526 1.399736 26 C 3.866618 6.243169 5.749487 10.262274 6.751174 27 C 4.882606 7.241878 6.556937 10.503515 7.366954 28 C 6.138328 8.535597 7.910961 11.839800 8.748555 29 C 6.585648 8.991114 8.552289 12.884204 9.541143 30 C 5.873826 8.213037 7.955473 12.697169 9.080799 31 C 4.527283 6.847139 6.598109 11.453756 7.747843 32 H 6.805569 8.010008 7.106903 8.879725 7.184196 33 H 5.698557 7.610914 7.192398 11.229922 8.046770 34 H 2.457987 4.200511 3.180667 7.074650 3.776417 35 H 2.119984 4.266776 4.328941 9.790779 5.699077 36 H 3.489964 1.079757 2.208548 6.611141 2.939761 37 H 4.822926 2.753651 2.729098 4.584931 2.160949 38 H 6.859836 5.077507 4.648854 2.674879 3.403760 39 H 6.179776 5.875619 4.633397 2.675720 3.403881 40 H 3.777958 4.022727 2.686196 4.594123 2.150692 41 H 4.904759 7.145195 6.286120 9.746352 6.909152 42 H 7.650924 10.058968 9.630203 13.903092 10.613140 43 H 6.517111 8.771348 8.654345 13.588180 9.854702 44 H 3.358058 5.097003 4.952346 9.789618 6.060387 45 H 2.577493 3.928677 3.507315 8.031095 4.422337 46 H 2.771906 4.807068 4.203483 8.591497 5.103871 47 H 2.697664 4.501504 4.416767 9.467793 5.611424 48 H 3.440310 5.716750 5.412949 10.250651 6.539044 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414114 2.788947 2.407746 1.386148 0.000000 26 C 8.007203 9.044297 9.000889 7.907704 6.705031 27 C 8.681532 9.584473 9.342091 8.136492 7.060641 28 C 10.064740 10.967892 10.702917 9.477280 8.425712 29 C 10.819732 11.822558 11.684559 10.514480 9.381460 30 C 10.294139 11.397393 11.421906 10.345926 9.123446 31 C 8.937393 10.064979 10.149466 9.123978 7.869203 32 H 7.940801 8.373495 8.098421 7.350724 6.863420 33 H 9.044943 10.002198 10.062816 9.176527 8.129799 34 H 5.095225 5.981331 5.821118 4.711810 3.530239 35 H 6.793321 8.061535 8.386164 7.534950 6.162568 36 H 2.942460 4.261709 5.272143 5.280903 4.280844 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157192 3.407920 3.872799 39 H 3.872793 3.408040 2.156645 1.083982 2.147729 40 H 3.395353 3.872500 3.390965 2.142655 1.083569 41 H 8.242465 9.030493 8.656149 7.397814 6.423767 42 H 11.897797 12.889514 12.723586 11.533906 10.422759 43 H 11.020927 12.176346 12.284306 11.254756 9.999566 44 H 6.997752 8.150182 8.470782 7.718465 6.494161 45 H 5.340783 6.428849 6.725107 6.024416 4.851060 46 H 6.462622 7.449629 7.320028 6.160113 4.928704 47 H 6.816847 7.974108 8.116846 7.144068 5.827892 48 H 7.844594 8.946740 8.938853 7.825362 6.543225 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566437 5.501267 6.282298 7.050974 7.102980 33 H 3.044366 3.530698 3.905641 3.892670 3.446243 34 H 3.196981 3.608851 4.993297 5.876875 5.635210 35 H 2.757775 4.039490 4.998059 5.054808 4.098664 36 H 7.296741 8.317012 9.605659 10.030721 9.208113 37 H 8.305081 9.120036 10.488735 11.129244 10.479344 38 H 10.015582 10.600530 11.984780 12.809261 12.338376 39 H 8.135314 8.179800 9.467733 10.597831 10.570822 40 H 5.900537 6.141409 7.484853 8.489617 8.322652 41 H 2.145857 1.081632 2.146140 3.402918 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750529 3.990068 4.925220 4.984124 4.055973 45 H 3.461276 4.469461 5.690255 6.121072 5.430038 46 H 3.332347 3.678577 4.771548 5.477312 5.249549 47 H 4.010721 4.743405 5.667711 5.991355 5.427272 48 H 2.669061 3.205866 3.957420 4.272395 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408643 0.000000 33 H 2.985920 4.162236 0.000000 34 H 4.435169 5.011834 4.928227 0.000000 35 H 2.823036 7.125886 4.723237 3.494275 0.000000 36 H 7.844631 8.822986 8.540627 5.240510 5.211903 37 H 9.100590 8.398363 9.218016 5.625593 6.805898 38 H 10.991404 9.119352 10.834757 7.002007 8.928477 39 H 9.425163 7.399332 9.455186 4.997858 8.072672 40 H 7.126298 6.511932 7.555961 2.755402 5.623749 41 H 3.366938 5.159989 4.110276 3.168632 4.522098 42 H 3.386794 7.810710 4.654756 6.930188 6.062226 43 H 2.135497 7.896079 3.966673 6.556836 4.571286 44 H 2.819299 5.160296 2.701180 3.632114 2.565212 45 H 4.112940 4.601904 3.798863 2.537853 3.069255 46 H 4.259609 7.385599 6.174180 2.651948 3.061315 47 H 4.434022 8.584031 6.759026 3.894333 2.513389 48 H 3.078330 7.834913 5.639184 3.746431 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336559 0.000000 38 H 4.726980 2.457850 0.000000 39 H 6.291340 4.956957 4.302715 0.000000 40 H 4.746946 4.297682 4.956360 2.472530 0.000000 41 H 8.220930 8.792517 10.068857 7.338600 5.459815 42 H 11.094674 12.212326 13.880697 11.576567 9.511249 43 H 9.717288 11.122346 13.085507 11.532125 9.240395 44 H 5.987239 7.000787 8.946556 8.243139 6.076041 45 H 4.834344 5.445754 7.241013 6.599279 4.560242 46 H 5.817998 6.900178 8.476756 6.381338 4.041089 47 H 5.393525 7.007562 8.908216 7.555051 5.156869 48 H 6.714581 8.126167 9.937385 8.086597 5.700686 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472698 5.980985 4.535919 0.000000 45 H 4.538779 7.176198 6.086172 1.772238 0.000000 46 H 3.518027 6.437427 6.084138 4.762099 4.409461 47 H 4.912110 6.911089 6.007950 4.909441 4.851868 48 H 3.563563 5.173858 4.576159 4.425138 4.755288 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320473 0.0729799 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5111044936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4686500195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000059 0.000046 -0.000064 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000063 0.000002173 0.000001028 2 9 0.000000470 0.000001621 0.000000969 3 9 -0.000001451 -0.000000199 -0.000000419 4 8 -0.000000424 -0.000000423 0.000000336 5 7 0.000002321 -0.000000751 -0.000000570 6 7 0.000000974 -0.000001678 0.000001042 7 7 0.000001750 -0.000000806 -0.000000374 8 7 0.000000467 0.000001034 -0.000000002 9 7 0.000000386 -0.000003969 -0.000001589 10 6 0.000001221 -0.000001614 -0.000000990 11 6 0.000001441 0.000000180 0.000000076 12 6 0.000000821 0.000000109 0.000000805 13 6 0.000000409 0.000000594 0.000000652 14 6 -0.000000980 0.000001306 0.000000713 15 6 -0.000002123 0.000001288 0.000000148 16 6 -0.000000774 0.000000653 0.000000698 17 6 -0.000000376 0.000000859 0.000000115 18 6 0.000000123 0.000000102 -0.000000252 19 6 -0.000000711 -0.000001068 -0.000001733 20 6 -0.000000230 -0.000000340 -0.000000330 21 6 0.000000198 -0.000000660 0.000000438 22 6 -0.000000057 -0.000000950 -0.000000386 23 6 0.000000076 -0.000002312 -0.000001435 24 6 -0.000000754 -0.000001559 -0.000001532 25 6 0.000000260 -0.000001284 -0.000000933 26 6 -0.000000236 0.000000754 -0.000000089 27 6 -0.000000928 0.000000043 -0.000000105 28 6 -0.000000424 0.000000080 -0.000000125 29 6 -0.000001045 0.000000970 0.000000174 30 6 -0.000000357 0.000001383 0.000000990 31 6 0.000000036 0.000001734 0.000000689 32 1 0.000001929 -0.000002255 -0.000000784 33 1 0.000001797 0.000000065 0.000000650 34 1 -0.000000237 -0.000000079 -0.000000642 35 1 -0.000000068 0.000001345 0.000001126 36 1 0.000000471 0.000000969 0.000001039 37 1 0.000000968 -0.000000154 0.000000048 38 1 0.000000748 -0.000001360 -0.000000579 39 1 -0.000000926 -0.000002075 -0.000001557 40 1 -0.000000964 -0.000000859 -0.000000762 41 1 -0.000000861 -0.000000332 -0.000000366 42 1 -0.000000732 0.000001076 0.000000343 43 1 -0.000000033 0.000001900 0.000001226 44 1 0.000001542 0.000000596 0.000001044 45 1 0.000000862 0.000000116 0.000000379 46 1 -0.000001401 0.000000590 -0.000000097 47 1 -0.000001496 0.000001895 0.000000473 48 1 -0.000001620 0.000001294 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003969 RMS 0.000001049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001007 RMS 0.000000240 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -3.96D-09 DEPred=-3.96D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00178 0.00243 0.00327 0.00462 0.00487 Eigenvalues --- 0.00718 0.00866 0.00993 0.01365 0.01613 Eigenvalues --- 0.01641 0.01757 0.01909 0.01975 0.02089 Eigenvalues --- 0.02106 0.02126 0.02151 0.02179 0.02189 Eigenvalues --- 0.02202 0.02235 0.02243 0.02258 0.02338 Eigenvalues --- 0.02370 0.02395 0.02510 0.02548 0.02582 Eigenvalues --- 0.02777 0.03301 0.03484 0.03671 0.04214 Eigenvalues --- 0.04597 0.04792 0.05035 0.05338 0.05384 Eigenvalues --- 0.05505 0.05787 0.06301 0.06553 0.07390 Eigenvalues --- 0.07725 0.08124 0.08556 0.09057 0.09463 Eigenvalues --- 0.12073 0.12886 0.14214 0.14374 0.14560 Eigenvalues --- 0.15122 0.15366 0.15577 0.15692 0.15851 Eigenvalues --- 0.15947 0.15964 0.16005 0.16291 0.17154 Eigenvalues --- 0.18495 0.19044 0.19671 0.20632 0.21218 Eigenvalues --- 0.21852 0.21898 0.22710 0.22896 0.23023 Eigenvalues --- 0.23426 0.23613 0.23645 0.24514 0.24849 Eigenvalues --- 0.24892 0.25102 0.25575 0.26622 0.27262 Eigenvalues --- 0.28876 0.29104 0.29553 0.30347 0.32035 Eigenvalues --- 0.32592 0.33490 0.33694 0.34241 0.34454 Eigenvalues --- 0.34705 0.34766 0.35041 0.35212 0.35353 Eigenvalues --- 0.35442 0.35506 0.35550 0.35570 0.35635 Eigenvalues --- 0.35780 0.35999 0.36470 0.36545 0.37367 Eigenvalues --- 0.38737 0.39638 0.40936 0.41173 0.41957 Eigenvalues --- 0.43102 0.43670 0.43944 0.44199 0.44685 Eigenvalues --- 0.45168 0.45804 0.46234 0.47016 0.47598 Eigenvalues --- 0.47819 0.48378 0.48964 0.49709 0.50701 Eigenvalues --- 0.51353 0.52426 0.54101 0.55249 0.59658 Eigenvalues --- 0.61232 0.65277 1.21899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-3.11284721D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.76558 0.01689 0.03160 0.00412 0.18180 Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 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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 0.000023 0.000004 NO Predicted change in Energy=-5.230692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992630 7.927626 6.675689 2 9 0 -2.010696 10.811517 2.836258 3 9 0 2.407150 9.474639 -0.004200 4 8 0 1.072929 8.393803 4.466368 5 7 0 1.118805 11.166263 5.086169 6 7 0 2.148017 10.902803 5.922797 7 7 0 2.708328 12.540771 4.467688 8 7 0 -0.510846 7.358526 6.485689 9 7 0 3.788348 4.283101 11.980813 10 6 0 3.072197 11.751576 5.513093 11 6 0 1.473285 12.138028 4.227292 12 6 0 -0.104770 10.395540 5.143720 13 6 0 -0.064918 9.168883 4.191182 14 6 0 -1.364990 8.318338 4.370707 15 6 0 -1.372416 7.102778 3.432554 16 6 0 -1.498526 7.858763 5.799096 17 6 0 -2.208935 7.236690 8.039753 18 6 0 -0.890530 7.008260 7.764945 19 6 0 2.997322 4.745864 11.270056 20 6 0 0.110090 6.430798 8.681513 21 6 0 -0.108080 6.400839 10.064235 22 6 0 0.832878 5.846104 10.916731 23 6 0 2.017504 5.318127 10.390652 24 6 0 2.251343 5.350709 9.011682 25 6 0 1.301011 5.904262 8.167968 26 6 0 0.060030 9.653238 2.749260 27 6 0 1.185283 9.327921 1.994023 28 6 0 1.309287 9.803241 0.698679 29 6 0 0.347719 10.603638 0.104555 30 6 0 -0.780540 10.934483 0.846695 31 6 0 -0.902830 10.458342 2.140730 32 1 0 4.040922 11.807703 5.989012 33 1 0 0.809290 12.516237 3.463397 34 1 0 0.910295 7.951759 5.318835 35 1 0 -2.220220 8.955217 4.134382 36 1 0 -2.757277 7.023184 8.945077 37 1 0 -1.011157 6.828671 10.485454 38 1 0 0.658478 5.828325 11.986340 39 1 0 3.170284 4.942145 8.607157 40 1 0 1.476063 5.926038 7.098854 41 1 0 1.959713 8.708925 2.426493 42 1 0 0.479564 10.958125 -0.910430 43 1 0 -1.564782 11.557500 0.433680 44 1 0 -0.944810 11.045872 4.897810 45 1 0 -0.212259 10.060386 6.175704 46 1 0 -0.492019 6.482630 3.613534 47 1 0 -2.267975 6.499889 3.599375 48 1 0 -1.364292 7.424928 2.388892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901250 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650504 4.243978 4.788980 0.000000 5 N 5.469849 3.870623 5.516636 2.841267 0.000000 6 N 5.987050 5.179764 6.102139 3.093878 1.352270 7 N 7.658805 5.284039 5.430437 4.457788 2.190519 8 N 2.553277 5.243190 7.423698 2.767273 4.371874 9 N 9.349255 12.644051 13.133937 8.985446 10.101510 10 C 7.263356 5.821079 6.005601 4.045657 2.083409 11 C 6.608066 3.979037 5.086380 3.773151 1.344490 12 C 4.096006 3.021584 5.801627 2.419242 1.447226 13 C 4.035466 2.884462 4.879122 1.403985 2.488319 14 C 2.848650 2.997902 5.891170 2.440962 3.846012 15 C 3.717982 3.810212 5.632239 2.952158 5.045051 16 C 1.733639 4.214200 7.179387 2.945303 4.277645 17 C 1.718208 6.316253 9.540536 4.987847 5.936250 18 C 2.539791 6.325464 8.793027 4.081116 5.338751 19 C 8.192151 11.532621 12.240035 7.956187 9.109930 20 C 3.986313 7.606276 9.485940 4.748462 6.030642 21 C 4.704673 8.678575 10.823493 6.058283 6.999689 22 C 6.078954 9.901277 11.615134 6.939422 7.898184 23 C 6.761056 10.172148 11.201846 6.741597 7.946440 24 C 6.292584 9.280154 9.915503 5.595440 7.107247 25 C 4.975565 7.967163 8.986404 4.466729 6.100766 26 C 5.264343 2.374255 3.622486 2.358093 2.978488 27 C 6.429135 3.622802 2.346781 2.645315 3.597956 28 C 7.599280 4.075310 1.344366 4.029623 4.598280 29 C 7.842115 3.614904 2.351110 4.943148 5.072238 30 C 6.921828 2.342384 3.607843 4.795044 4.651277 31 C 5.598003 1.354938 4.065016 3.684365 3.641946 32 H 8.062095 6.895964 6.635585 4.773064 3.124953 33 H 6.769694 3.354355 4.881465 4.250873 2.133452 34 H 4.132125 4.782634 5.735367 0.973936 3.229651 35 H 2.847947 2.274835 6.229783 3.357117 4.116274 36 H 2.454288 7.226792 10.619346 6.050447 6.861508 37 H 4.432634 8.681725 11.345431 6.559150 7.245946 38 H 6.777955 10.755496 12.654110 7.956344 8.736009 39 H 7.115137 9.726014 9.761216 5.784372 7.439460 40 H 4.914737 7.361733 7.994552 3.630752 5.624811 41 H 6.572046 4.511424 2.587429 2.246503 3.717460 42 H 8.876331 4.501173 2.595683 5.986468 6.034165 43 H 7.360530 2.554938 4.506250 5.764467 5.385198 44 H 4.132538 2.332602 6.142810 3.360192 2.075689 45 H 3.539649 3.866584 6.737627 2.711280 2.044941 46 H 4.209259 4.652935 5.517726 2.613230 5.167188 47 H 3.468034 4.386191 6.609968 3.937033 5.954484 48 H 4.613114 3.476631 4.914466 3.345845 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466352 6.425813 0.000000 9 N 9.121990 11.216176 7.624808 0.000000 10 C 1.319993 1.359449 5.751785 9.905675 0.000000 11 C 2.203584 1.321106 5.646307 11.277256 2.087858 12 C 2.437073 3.601744 3.345031 9.963138 3.473959 13 C 3.301825 4.374583 2.956519 9.969798 4.273083 14 C 4.629218 5.867731 2.474661 10.037616 5.725452 15 C 5.747604 6.877190 3.182663 10.375780 6.759775 16 C 4.751711 6.433620 1.302750 8.885382 6.010599 17 C 6.074942 8.066747 2.305095 7.760352 7.393143 18 C 5.271977 7.377829 1.379617 6.862357 6.578228 19 C 8.198926 10.349701 6.482547 1.159762 9.067978 20 C 5.635821 7.863773 2.463308 5.387724 6.864666 21 C 6.519904 8.772243 3.726308 4.831174 7.710864 22 C 7.227667 9.482934 4.871052 3.508569 8.311946 23 C 7.153137 9.366180 5.079815 2.595338 8.142004 24 C 6.354339 8.517846 4.247547 3.509688 7.340641 25 C 5.544693 7.727604 2.868410 4.832473 6.661572 26 C 3.999055 4.278355 4.421821 11.311954 4.595100 27 C 4.340781 4.331407 5.189454 11.487477 4.671017 28 C 5.404065 4.863827 6.540566 12.802509 5.484746 29 C 6.097747 5.325588 7.210184 13.886418 6.163832 30 C 5.860398 5.278631 6.682699 13.750790 6.106267 31 C 4.879472 4.774066 5.351746 12.528687 5.370859 32 H 2.099123 2.151190 6.384392 9.622116 1.080776 33 H 3.231719 2.148383 6.122009 12.214978 3.147493 34 H 3.256591 5.001640 1.932128 8.131679 4.376090 35 H 5.106174 6.103923 3.316629 10.931516 6.142487 36 H 6.946044 8.964576 3.347760 7.718093 8.253422 37 H 6.884531 9.092643 4.065609 5.634827 8.101429 38 H 8.045843 10.285375 5.828035 3.490535 9.100212 39 H 6.616665 8.665317 4.887765 3.492549 7.480054 40 H 5.157792 7.224694 2.525035 5.646187 6.244932 41 H 4.131912 4.405671 4.940072 10.687228 4.474644 42 H 7.034187 6.032935 8.284963 14.889196 6.972299 43 H 6.659122 5.958146 7.441033 14.659780 6.880383 44 H 3.261387 3.970535 4.038094 10.876892 4.124674 45 H 2.518835 4.195171 2.735927 9.114887 3.753242 46 H 5.642731 6.904554 3.002803 9.652504 6.638806 47 H 6.654692 7.874631 3.486483 10.575524 7.730457 48 H 6.076218 6.861449 4.185275 11.332508 6.939953 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344129 1.553577 0.000000 14 C 4.760926 2.549602 1.563919 0.000000 15 C 5.838097 3.921390 2.560050 1.535504 0.000000 16 C 5.441906 2.967711 2.521315 1.506431 2.487557 17 C 7.219192 4.774186 4.810579 3.917155 4.684440 18 C 6.664618 4.354527 4.256960 3.669096 4.360133 19 C 10.323145 8.892346 8.891055 8.910294 9.277721 20 C 7.366876 5.318019 5.262205 4.931705 5.495540 21 C 8.335824 6.337911 6.492817 6.137823 6.787522 22 C 9.205815 7.409738 7.555124 7.334371 7.902877 23 C 9.208379 7.603583 7.589349 7.528763 7.943027 24 C 8.340472 6.779581 6.571204 6.589638 6.879538 25 C 7.376886 5.594093 5.323376 5.230154 5.568465 26 C 3.218082 2.512291 1.526221 2.538057 3.003937 27 C 3.600991 3.567160 2.532943 3.629294 3.682724 28 C 4.234293 4.701995 3.806367 4.779172 4.685947 29 C 4.540728 5.063717 4.350783 5.133812 5.127422 30 C 4.237533 4.383098 3.849033 4.427693 4.660359 31 C 3.580644 3.107860 2.563037 3.125062 3.626173 32 H 3.131378 4.460436 5.201296 6.634641 7.614199 33 H 1.080494 2.855932 3.535349 4.813841 5.836637 34 H 4.362714 2.651997 1.924585 2.492037 3.080519 35 H 4.876566 2.751076 2.166611 1.092192 2.154730 36 H 8.143512 5.732268 5.869612 4.953862 5.684373 37 H 8.574749 6.486772 6.781579 6.303525 7.067464 38 H 10.033897 8.262170 8.511587 8.263924 8.883469 39 H 8.593239 7.242989 6.916117 7.065047 7.216715 40 H 6.843589 5.128161 4.620089 4.608412 4.789604 41 H 3.903618 3.806583 2.724852 3.871198 3.833400 42 H 5.364311 6.108247 5.433627 6.185570 6.095494 43 H 4.894727 5.066187 4.698288 5.102183 5.373527 44 H 2.736711 1.090445 2.190119 2.809596 4.228216 45 H 3.309678 1.090355 2.180554 2.760713 4.197415 46 H 6.018526 4.219277 2.780656 2.169150 1.091988 47 H 6.795581 4.715988 3.511014 2.171886 1.092396 48 H 5.800421 4.242642 2.824536 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717021 3.034925 2.503582 3.719741 1.400148 22 C 5.972975 4.411730 3.775513 2.453607 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454094 2.420861 25 C 4.155603 3.756531 2.486783 3.720525 1.399736 26 C 3.866618 6.243174 5.749484 10.262259 6.751167 27 C 4.882605 7.241879 6.556932 10.503500 7.366945 28 C 6.138327 8.535598 7.910956 11.839786 8.748547 29 C 6.585648 8.991117 8.552285 12.884189 9.541136 30 C 5.873826 8.213043 7.955471 12.697154 9.080792 31 C 4.527285 6.847147 6.598107 11.453741 7.747836 32 H 6.805562 8.010020 7.106885 8.879646 7.184157 33 H 5.698558 7.610935 7.192393 11.229876 8.046750 34 H 2.457991 4.200514 3.180663 7.074637 3.776408 35 H 2.119983 4.266777 4.328938 9.790773 5.699074 36 H 3.489964 1.079758 2.208547 6.611137 2.939759 37 H 4.822921 2.753654 2.729097 4.584931 2.160949 38 H 6.859835 5.077510 4.648855 2.674878 3.403760 39 H 6.179777 5.875617 4.633396 2.675719 3.403881 40 H 3.777959 4.022724 2.686195 4.594123 2.150692 41 H 4.904757 7.145193 6.286113 9.746337 6.909142 42 H 7.650923 10.058970 9.630199 13.903077 10.613133 43 H 6.517111 8.771355 8.654342 13.588165 9.854695 44 H 3.358062 5.097027 4.952344 9.789587 6.060373 45 H 2.577491 3.928697 3.507308 8.031063 4.422318 46 H 2.771909 4.807059 4.203488 8.591518 5.103884 47 H 2.697658 4.501479 4.416760 9.467803 5.611425 48 H 3.440309 5.716737 5.412949 10.250665 6.539051 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007197 9.044288 9.000876 7.907688 6.705017 27 C 8.681527 9.584464 9.342078 8.136475 7.060625 28 C 10.064735 10.967884 10.702904 9.477263 8.425697 29 C 10.819726 11.822549 11.684545 10.514464 9.381446 30 C 10.294133 11.397384 11.421892 10.345910 9.123432 31 C 8.937387 10.064970 10.149452 9.123963 7.869190 32 H 7.940770 8.373448 8.098349 7.350640 6.863350 33 H 9.044927 10.002171 10.062775 9.176479 8.129759 34 H 5.095220 5.981323 5.821105 4.711793 3.530222 35 H 6.793316 8.061529 8.386158 7.534946 6.162565 36 H 2.942460 4.261708 5.272139 5.280898 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242458 9.030484 8.656135 7.397795 6.423749 42 H 11.897792 12.889505 12.723572 11.533890 10.422745 43 H 11.020921 12.176337 12.284292 11.254740 9.999554 44 H 6.997741 8.150164 8.470754 7.718433 6.494135 45 H 5.340768 6.428828 6.725076 6.024381 4.851028 46 H 6.462634 7.449645 7.320048 6.160136 4.928725 47 H 6.816844 7.974109 8.116855 7.144082 5.827904 48 H 7.844598 8.946747 8.938866 7.825379 6.543240 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566436 5.501266 6.282302 7.050982 7.102987 33 H 3.044363 3.530692 3.905638 3.892673 3.446249 34 H 3.196982 3.608851 4.993297 5.876875 5.635211 35 H 2.757777 4.039491 4.998061 5.054810 4.098665 36 H 7.296750 8.317015 9.605662 10.030727 9.208124 37 H 8.305078 9.120033 10.488731 11.129240 10.479340 38 H 10.015575 10.600523 11.984773 12.809254 12.338368 39 H 8.135295 8.179780 9.467712 10.597812 10.570804 40 H 5.900520 6.141389 7.484835 8.489601 8.322636 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750528 3.990066 4.925220 4.984125 4.055975 45 H 3.461276 4.469461 5.690258 6.121074 5.430040 46 H 3.332339 3.678565 4.771534 5.477299 5.249537 47 H 4.010724 4.743407 5.667713 5.991358 5.427277 48 H 2.669068 3.205875 3.957425 4.272396 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408645 0.000000 33 H 2.985923 4.162234 0.000000 34 H 4.435170 5.011812 4.928215 0.000000 35 H 2.823039 7.125884 4.723242 3.494278 0.000000 36 H 7.844643 8.823007 8.540659 5.240513 5.211907 37 H 9.100586 8.398348 9.218011 5.625590 6.805891 38 H 10.991396 9.119311 10.834734 7.002001 8.928472 39 H 9.425145 7.399229 9.455127 4.997839 8.072670 40 H 7.126283 6.511854 7.555915 2.755378 5.623747 41 H 3.366938 5.159980 4.110263 3.168630 4.522099 42 H 3.386794 7.810720 4.654760 6.930188 6.062227 43 H 2.135497 7.896089 3.966683 6.556836 4.571287 44 H 2.819299 5.160294 2.701182 3.632108 2.565215 45 H 4.112940 4.601904 3.798865 2.537846 3.069251 46 H 4.259602 7.385584 6.174169 2.651957 3.061315 47 H 4.434029 8.584022 6.759030 3.894338 2.513394 48 H 3.078333 7.834917 5.639189 3.746447 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726981 2.457851 0.000000 39 H 6.291335 4.956958 4.302715 0.000000 40 H 4.746940 4.297682 4.956361 2.472530 0.000000 41 H 8.220928 8.792512 10.068850 7.338577 5.459792 42 H 11.094681 12.212322 13.880689 11.576548 9.511233 43 H 9.717301 11.122341 13.085499 11.532107 9.240381 44 H 5.987272 7.000782 8.946540 8.243102 6.076012 45 H 4.834371 5.445747 7.240995 6.599239 4.560205 46 H 5.817985 6.900184 8.476771 6.381365 4.041113 47 H 5.393495 7.007551 8.908215 7.555071 5.156886 48 H 6.714565 8.126165 9.937392 8.086619 5.700705 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472693 5.980987 4.535922 0.000000 45 H 4.538777 7.176201 6.086173 1.772238 0.000000 46 H 3.518017 6.437413 6.084127 4.762097 4.409459 47 H 4.912111 6.911092 6.007956 4.909445 4.851863 48 H 3.563576 5.173859 4.576156 4.425141 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729802 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5121609257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697064306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000020 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3663 3513. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000001559 0.000000985 2 9 0.000000277 0.000001777 0.000001183 3 9 -0.000001290 -0.000000210 -0.000000560 4 8 -0.000000449 -0.000000234 -0.000000321 5 7 0.000001328 -0.000000169 -0.000000007 6 7 0.000001514 -0.000001181 -0.000000178 7 7 0.000001702 -0.000001069 -0.000000292 8 7 -0.000000513 0.000000238 0.000000059 9 7 0.000000221 -0.000003319 -0.000001610 10 6 0.000001941 -0.000001691 -0.000000160 11 6 0.000001390 -0.000000532 0.000000281 12 6 0.000000907 0.000000312 0.000000482 13 6 -0.000000123 0.000000398 0.000000199 14 6 -0.000000455 0.000001135 0.000000537 15 6 -0.000001432 0.000001324 0.000000291 16 6 0.000000001 0.000001077 0.000000429 17 6 0.000000200 0.000001069 0.000000723 18 6 -0.000000042 0.000000171 0.000000285 19 6 -0.000000544 -0.000002108 -0.000001841 20 6 -0.000000055 -0.000000461 -0.000000244 21 6 0.000000374 -0.000000439 -0.000000302 22 6 0.000000410 -0.000001277 -0.000000565 23 6 -0.000000051 -0.000001842 -0.000001128 24 6 -0.000000532 -0.000001678 -0.000001172 25 6 -0.000000621 -0.000001020 -0.000000802 26 6 -0.000000222 0.000000560 0.000000352 27 6 -0.000000760 0.000000177 -0.000000147 28 6 -0.000000985 0.000000315 -0.000000005 29 6 -0.000000667 0.000000896 0.000000349 30 6 -0.000000168 0.000001450 0.000000747 31 6 0.000000053 0.000001242 0.000000711 32 1 0.000002086 -0.000002088 -0.000000625 33 1 0.000001611 0.000000057 0.000000593 34 1 -0.000000407 -0.000000243 -0.000000256 35 1 -0.000000227 0.000001641 0.000000930 36 1 0.000000426 0.000001148 0.000000735 37 1 0.000000765 -0.000000142 0.000000182 38 1 0.000000706 -0.000001310 -0.000000558 39 1 -0.000000897 -0.000002152 -0.000001590 40 1 -0.000000873 -0.000000925 -0.000000810 41 1 -0.000000913 -0.000000410 -0.000000541 42 1 -0.000000819 0.000001000 0.000000384 43 1 -0.000000032 0.000001913 0.000001170 44 1 0.000001237 0.000000759 0.000000890 45 1 0.000001148 0.000000283 0.000000423 46 1 -0.000001786 0.000000785 -0.000000067 47 1 -0.000001747 0.000001757 0.000000504 48 1 -0.000001642 0.000001457 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000063 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.23D-10 DEPred=-5.23D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00054 0.00212 0.00282 0.00317 Eigenvalues --- 0.00404 0.00651 0.00743 0.00961 0.01459 Eigenvalues --- 0.01534 0.01619 0.01718 0.01874 0.01929 Eigenvalues --- 0.01989 0.02036 0.02109 0.02127 0.02147 Eigenvalues --- 0.02173 0.02185 0.02209 0.02213 0.02229 Eigenvalues --- 0.02251 0.02344 0.02364 0.02438 0.02559 Eigenvalues --- 0.02654 0.02802 0.02973 0.03325 0.04172 Eigenvalues --- 0.04343 0.04596 0.04959 0.05073 0.05296 Eigenvalues --- 0.05476 0.05548 0.05936 0.06184 0.06260 Eigenvalues --- 0.06664 0.07217 0.07842 0.09013 0.09824 Eigenvalues --- 0.11482 0.12098 0.13337 0.14126 0.14505 Eigenvalues --- 0.14894 0.15313 0.15363 0.15555 0.15796 Eigenvalues --- 0.15907 0.15943 0.15984 0.16147 0.17027 Eigenvalues --- 0.18190 0.18482 0.19087 0.19301 0.19909 Eigenvalues --- 0.21567 0.21698 0.21900 0.22057 0.22494 Eigenvalues --- 0.22818 0.23173 0.23466 0.23951 0.24340 Eigenvalues --- 0.24772 0.24821 0.25130 0.25447 0.25801 Eigenvalues --- 0.27649 0.28001 0.28301 0.29272 0.30137 Eigenvalues --- 0.30726 0.32177 0.33033 0.33737 0.34444 Eigenvalues --- 0.34473 0.34683 0.34794 0.34965 0.35301 Eigenvalues --- 0.35424 0.35482 0.35524 0.35558 0.35582 Eigenvalues --- 0.35636 0.35857 0.35891 0.36373 0.36613 Eigenvalues --- 0.37096 0.37380 0.38922 0.40394 0.41525 Eigenvalues --- 0.42079 0.42159 0.42973 0.43710 0.44000 Eigenvalues --- 0.45472 0.45973 0.46352 0.47030 0.47394 Eigenvalues --- 0.48034 0.48306 0.48905 0.49138 0.50184 Eigenvalues --- 0.51465 0.52281 0.53170 0.54480 0.59544 Eigenvalues --- 0.62782 0.63540 1.20177 Eigenvalue 1 is 1.52D-08 Eigenvector: D65 D63 D67 D76 D75 1 0.26000 0.22420 0.21973 -0.21428 -0.17965 D66 D78 D57 D58 D64 1 0.17360 -0.15096 -0.14497 -0.14064 0.13780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-2.45430485D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.91796 0.17178 -0.00520 -0.08066 -0.00387 Iteration 1 RMS(Cart)= 0.00009314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24696 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00002 0.00002 2.55544 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73485 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49651 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 -0.00002 -0.00002 2.95536 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78682 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71283 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63587 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00001 0.00001 2.11195 A5 2.25651 0.00000 0.00000 -0.00001 -0.00001 2.25650 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00001 0.00001 1.78563 A8 1.95793 0.00000 0.00000 0.00002 0.00002 1.95795 A9 2.00928 0.00000 0.00000 -0.00001 -0.00001 2.00927 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00002 0.00002 2.14435 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 -0.00001 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85945 A18 1.93092 0.00000 0.00000 0.00001 0.00001 1.93093 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00001 0.00002 1.89740 A21 1.91400 0.00000 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0.00000 0.00000 -0.00003 -0.00003 3.13754 D105 -0.02270 0.00000 0.00000 -0.00005 -0.00005 -0.02275 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13282 D108 -0.00192 0.00000 0.00000 0.00003 0.00003 -0.00189 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D111 0.00350 0.00000 0.00000 0.00002 0.00002 0.00352 D112 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13614 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D116 3.13996 0.00000 0.00000 0.00001 0.00001 3.13996 D117 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D118 3.14118 0.00000 0.00000 0.00001 0.00002 3.14120 D119 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D120 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13190 D122 0.00082 0.00000 0.00000 -0.00003 -0.00003 0.00079 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 -0.00003 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-2.464145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992651 7.927583 6.675696 2 9 0 -2.010727 10.811481 2.836170 3 9 0 2.407264 9.474608 -0.004075 4 8 0 1.072912 8.393859 4.466400 5 7 0 1.118761 11.166343 5.086110 6 7 0 2.147985 10.902951 5.922759 7 7 0 2.708243 12.540847 4.467553 8 7 0 -0.510843 7.358601 6.485738 9 7 0 3.788316 4.282825 11.980744 10 6 0 3.072143 11.751724 5.513012 11 6 0 1.473219 12.138062 4.227175 12 6 0 -0.104800 10.395607 5.143696 13 6 0 -0.064940 9.168924 4.191200 14 6 0 -1.365003 8.318387 4.370736 15 6 0 -1.372458 7.102814 3.432591 16 6 0 -1.498529 7.858807 5.799129 17 6 0 -2.208937 7.236661 8.039765 18 6 0 -0.890515 7.008287 7.764985 19 6 0 2.997317 4.745670 11.270006 20 6 0 0.110104 6.430806 8.681547 21 6 0 -0.108035 6.400821 10.064269 22 6 0 0.832926 5.846049 10.916748 23 6 0 2.017514 5.318020 10.390652 24 6 0 2.251320 5.350627 9.011681 25 6 0 1.301009 5.904251 8.167989 26 6 0 0.060029 9.653235 2.749274 27 6 0 1.185316 9.327917 1.994099 28 6 0 1.309367 9.803210 0.698753 29 6 0 0.347809 10.603572 0.104566 30 6 0 -0.780488 10.934417 0.846653 31 6 0 -0.902815 10.458320 2.140700 32 1 0 4.040872 11.807905 5.988920 33 1 0 0.809245 12.516206 3.463238 34 1 0 0.910279 7.951851 5.318885 35 1 0 -2.220232 8.955268 4.134415 36 1 0 -2.757277 7.023105 8.945077 37 1 0 -1.011073 6.828698 10.485518 38 1 0 0.658550 5.828275 11.986360 39 1 0 3.170236 4.942028 8.607140 40 1 0 1.476046 5.926043 7.098875 41 1 0 1.959740 8.708956 2.426635 42 1 0 0.479694 10.958030 -0.910424 43 1 0 -1.564739 11.557396 0.433597 44 1 0 -0.944847 11.045932 4.897780 45 1 0 -0.212255 10.060480 6.175696 46 1 0 -0.492037 6.482684 3.613538 47 1 0 -2.267996 6.499912 3.599462 48 1 0 -1.364386 7.424947 2.388925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901327 0.000000 3 F 8.727641 5.419674 0.000000 4 O 4.650506 4.243981 4.788911 0.000000 5 N 5.469924 3.870640 5.516538 2.841270 0.000000 6 N 5.987142 5.179796 6.102029 3.093915 1.352279 7 N 7.658871 5.284013 5.430273 4.457782 2.190508 8 N 2.553272 5.243222 7.423645 2.767266 4.371895 9 N 9.349295 12.644188 13.133842 8.985510 10.101748 10 C 7.263444 5.821092 6.005462 4.045687 2.083415 11 C 6.608130 3.979019 5.086246 3.773133 1.344488 12 C 4.096077 3.021620 5.801574 2.419242 1.447223 13 C 4.035485 2.884474 4.879095 1.403983 2.488312 14 C 2.848650 2.997895 5.891164 2.440958 3.845998 15 C 3.717929 3.810160 5.632263 2.952184 5.045054 16 C 1.733638 4.214233 7.179360 2.945294 4.277663 17 C 1.718216 6.316330 9.540497 4.987842 5.936333 18 C 2.539809 6.325533 8.792973 4.081117 5.338819 19 C 8.192190 11.532743 12.239931 7.956234 9.110136 20 C 3.986335 7.606357 9.485869 4.748478 6.030743 21 C 4.704725 8.678685 10.823421 6.058298 6.999807 22 C 6.079009 9.901395 11.615049 6.939447 7.898327 23 C 6.761101 10.172269 11.201763 6.741648 7.946623 24 C 6.292596 9.280243 9.915412 5.595488 7.107415 25 C 4.975573 7.967232 8.986316 4.466758 6.100885 26 C 5.264364 2.374261 3.622479 2.358068 2.978459 27 C 6.429129 3.622808 2.346780 2.645255 3.597885 28 C 7.599289 4.075314 1.344368 4.029560 4.598192 29 C 7.842152 3.614911 2.351110 4.943097 5.072166 30 C 6.921883 2.342388 3.607845 4.795008 4.651230 31 C 5.598056 1.354943 4.065019 3.684342 3.641910 32 H 8.062196 6.895980 6.635431 4.773108 3.124964 33 H 6.769768 3.354332 4.881316 4.250836 2.133458 34 H 4.132117 4.782639 5.735299 0.973935 3.229645 35 H 2.847960 2.274832 6.229810 3.357111 4.116243 36 H 2.454297 7.226886 10.619307 6.050443 6.861612 37 H 4.432713 8.681843 11.345371 6.559154 7.246031 38 H 6.778017 10.755620 12.654022 7.956363 8.736144 39 H 7.115139 9.726097 9.761118 5.784430 7.439644 40 H 4.914723 7.361776 7.994460 3.630779 5.624911 41 H 6.572005 4.511423 2.587441 2.246418 3.717366 42 H 8.876374 4.501182 2.595676 5.986412 6.034089 43 H 7.360589 2.554927 4.506259 5.764432 5.385163 44 H 4.132625 2.332660 6.142792 3.360198 2.075680 45 H 3.539754 3.866645 6.737559 2.711268 2.044929 46 H 4.209230 4.652870 5.517669 2.613240 5.167185 47 H 3.467937 4.386164 6.610019 3.937040 5.954480 48 H 4.613057 3.476550 4.914561 3.345911 5.238213 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466400 6.425827 0.000000 9 N 9.122276 11.216484 7.624845 0.000000 10 C 1.319992 1.359456 5.751827 9.906004 0.000000 11 C 2.203592 1.321099 5.646313 11.277511 2.087868 12 C 2.437084 3.601727 3.345049 9.963317 3.473963 13 C 3.301846 4.374561 2.956518 9.969882 4.273094 14 C 4.629236 5.867698 2.474674 10.037663 5.725457 15 C 5.747652 6.877171 3.182690 10.375782 6.759808 16 C 4.751753 6.433625 1.302752 8.885423 6.010633 17 C 6.075044 8.066830 2.305079 7.760381 7.393245 18 C 5.272066 7.377895 1.379617 6.862378 6.578316 19 C 8.199177 10.349962 6.482578 1.159765 9.068262 20 C 5.635951 7.863884 2.463322 5.387743 6.864799 21 C 6.520039 8.772376 3.726323 4.831184 7.711008 22 C 7.227833 9.483104 4.871076 3.508574 8.312128 23 C 7.153359 9.366400 5.079854 2.595334 8.142246 24 C 6.354559 8.518048 4.247575 3.509686 7.340878 25 C 5.544855 7.727738 2.868433 4.832476 6.661738 26 C 3.999045 4.278297 4.421810 11.312006 4.595077 27 C 4.340718 4.331305 5.189410 11.487456 4.670943 28 C 5.403976 4.863678 6.540526 12.802467 5.484631 29 C 6.097675 5.325443 7.210165 13.886416 6.163727 30 C 5.860359 5.278521 6.682698 13.750841 6.106199 31 C 4.879452 4.773983 5.351752 12.528763 5.370817 32 H 2.099128 2.151200 6.384453 9.622503 1.080778 33 H 3.231728 2.148360 6.122012 12.215209 3.147493 34 H 3.256619 5.001632 1.932118 8.131741 4.376114 35 H 5.106169 6.103870 3.316636 10.931571 6.142470 36 H 6.946165 8.964687 3.347741 7.718108 8.253548 37 H 6.884617 9.092737 4.065620 5.634830 8.101523 38 H 8.045993 10.285539 5.828055 3.490542 9.100380 39 H 6.616910 8.665545 4.887793 3.492532 7.480322 40 H 5.157941 7.224804 2.525052 5.646185 6.245082 41 H 4.131820 4.405565 4.939996 10.687157 4.474551 42 H 7.034104 6.032776 8.284942 14.889176 6.972178 43 H 6.659093 5.958050 7.441034 14.659850 6.880327 44 H 3.261386 3.970508 4.038116 10.877078 4.124665 45 H 2.518823 4.195150 2.735952 9.115067 3.753229 46 H 5.642781 6.904525 3.002852 9.652510 6.638837 47 H 6.654724 7.874607 3.486478 10.575457 7.730478 48 H 6.076286 6.861446 4.185310 11.332532 6.940009 11 12 13 14 15 11 C 0.000000 12 C 2.523154 0.000000 13 C 3.344100 1.553573 0.000000 14 C 4.760885 2.549592 1.563908 0.000000 15 C 5.838062 3.921393 2.560059 1.535510 0.000000 16 C 5.441907 2.967731 2.521313 1.506436 2.487553 17 C 7.219269 4.774258 4.810593 3.917158 4.684406 18 C 6.664677 4.354588 4.256978 3.669117 4.360142 19 C 10.323362 8.892502 8.891124 8.910335 9.277722 20 C 7.366972 5.318103 5.262238 4.931733 5.495555 21 C 8.335944 6.338009 6.492857 6.137861 6.787541 22 C 9.205965 7.409854 7.555174 7.334414 7.902897 23 C 9.208566 7.603727 7.589419 7.528812 7.943048 24 C 8.340636 6.779707 6.571262 6.589670 6.879547 25 C 7.376995 5.594186 5.323415 5.230181 5.568480 26 C 3.218021 2.512279 1.526213 2.538045 3.003929 27 C 3.600893 3.567117 2.532918 3.629281 3.682737 28 C 4.234164 4.701949 3.806340 4.779164 4.685958 29 C 4.540607 5.063688 4.350765 5.133810 5.127415 30 C 4.237439 4.383087 3.849022 4.427690 4.660332 31 C 3.580566 3.107852 2.563031 3.125058 3.626150 32 H 3.131388 4.460447 5.201318 6.634662 7.614252 33 H 1.080488 2.855934 3.535311 4.813792 5.836573 34 H 4.362693 2.651984 1.924576 2.492036 3.080561 35 H 4.876511 2.751050 2.166600 1.092192 2.154731 36 H 8.143616 5.732355 5.869631 4.953865 5.684327 37 H 8.574842 6.486851 6.781612 6.303570 7.067497 38 H 10.034045 8.262280 8.511633 8.263967 8.883490 39 H 8.593420 7.243123 6.916179 7.065077 7.216718 40 H 6.843672 5.128235 4.620118 4.608428 4.789614 41 H 3.903513 3.806513 2.724811 3.871174 3.833430 42 H 5.364186 6.108218 5.433608 6.185570 6.095486 43 H 4.894650 5.066183 4.698274 5.102170 5.373476 44 H 2.736696 1.090448 2.190125 2.809592 4.228216 45 H 3.309668 1.090358 2.180550 2.760724 4.197438 46 H 6.018478 4.219277 2.780645 2.169153 1.091991 47 H 6.795546 4.715985 3.511017 2.171892 1.092394 48 H 5.800398 4.242658 2.824573 2.173893 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226579 1.365977 0.000000 19 C 7.735292 6.613968 5.702618 0.000000 20 C 3.596557 2.537565 1.474724 4.227979 0.000000 21 C 4.717056 3.034968 2.503597 3.719750 1.400144 22 C 5.973015 4.411776 3.775535 2.453613 2.420855 23 C 6.316664 5.202955 4.267056 1.435570 2.792409 24 C 5.538305 4.939194 3.764733 2.454082 2.420864 25 C 4.155623 3.756524 2.486782 3.720522 1.399735 26 C 3.866612 6.243183 5.749490 10.262296 6.751179 27 C 4.882577 7.241849 6.556895 10.503465 7.366905 28 C 6.138308 8.535578 7.910923 11.839733 8.748505 29 C 6.585647 8.991130 8.552282 12.884174 9.541126 30 C 5.873839 8.213083 7.955496 12.697192 9.080817 31 C 4.527300 6.847189 6.598140 11.453804 7.747874 32 H 6.805612 8.010140 7.106990 8.879979 7.184314 33 H 5.698559 7.611019 7.192453 11.230072 8.046840 34 H 2.457977 4.200499 3.180657 7.074685 3.776421 35 H 2.119989 4.266789 4.328962 9.790822 5.699104 36 H 3.489962 1.079756 2.208537 6.611154 2.939751 37 H 4.822964 2.753728 2.729118 4.584934 2.160941 38 H 6.859874 5.077563 4.648875 2.674888 3.403766 39 H 6.179798 5.875607 4.633396 2.675689 3.403881 40 H 3.777964 4.022697 2.686180 4.594113 2.150682 41 H 4.904702 7.145120 6.286033 9.746251 6.909056 42 H 7.650925 10.058986 9.630195 13.903047 10.613118 43 H 6.517122 8.771404 8.654375 13.588220 9.854730 44 H 3.358088 5.097110 4.952413 9.789751 6.060462 45 H 2.577531 3.928797 3.507386 8.031224 4.422413 46 H 2.771922 4.807048 4.203517 8.591526 5.103919 47 H 2.697631 4.501397 4.416727 9.467742 5.611393 48 H 3.440309 5.716705 5.412964 10.250687 6.539078 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407685 1.399586 0.000000 24 C 2.788800 2.426225 1.399032 0.000000 25 C 2.414097 2.788937 2.407754 1.386148 0.000000 26 C 8.007222 9.044317 9.000917 7.907713 6.705026 27 C 8.681491 9.584428 9.342052 8.136440 7.060580 28 C 10.064699 10.967842 10.702865 9.477212 8.425642 29 C 10.819732 11.822549 11.684543 10.514442 9.381417 30 C 10.294180 11.397431 11.421938 10.345929 9.123440 31 C 8.937444 10.065032 10.149518 9.124005 7.869218 32 H 7.940935 8.373658 8.098631 7.350920 6.863550 33 H 9.045051 10.002319 10.062945 9.176618 8.129850 34 H 5.095226 5.981343 5.821156 4.711847 3.530259 35 H 6.793360 8.061579 8.386213 7.534981 6.162593 36 H 2.942501 4.261749 5.272156 5.280877 4.280816 37 H 1.084439 2.133516 3.385778 3.872996 3.401657 38 H 2.147067 1.083878 2.157180 3.407899 3.872788 39 H 3.872772 3.408015 2.156630 1.083981 2.147729 40 H 3.395333 3.872487 3.390970 2.142657 1.083566 41 H 8.242369 9.030392 8.656059 7.397718 6.423663 42 H 11.897793 12.889497 12.723558 11.533854 10.422707 43 H 11.020984 12.176401 12.284352 11.254768 9.999569 44 H 6.997851 8.150291 8.470904 7.718560 6.494229 45 H 5.340877 6.428951 6.725226 6.024511 4.851127 46 H 6.462669 7.449679 7.320080 6.160155 4.928755 47 H 6.816816 7.974079 8.116818 7.144032 5.827868 48 H 7.844626 8.946780 8.938906 7.825410 6.543274 26 27 28 29 30 26 C 0.000000 27 C 1.393697 0.000000 28 C 2.405821 1.385357 0.000000 29 C 2.824967 2.428795 1.385002 0.000000 30 C 2.442921 2.786011 2.380965 1.390398 0.000000 31 C 1.394845 2.378990 2.720686 2.393951 1.384266 32 H 5.566419 5.501194 6.282180 7.050869 7.102915 33 H 3.044285 3.530579 3.905490 3.892528 3.446132 34 H 3.196957 3.608795 4.993238 5.876829 5.635180 35 H 2.757783 4.039502 4.998085 5.054842 4.098692 36 H 7.296765 8.316988 9.605646 10.030750 9.208178 37 H 8.305103 9.120001 10.488705 11.129259 10.479400 38 H 10.015603 10.600484 11.984730 12.809256 12.338419 39 H 8.135321 8.179746 9.467656 10.597780 10.570814 40 H 5.900516 6.141336 7.484769 8.489556 8.322622 41 H 2.145847 1.081635 2.146149 3.402924 3.867541 42 H 3.907940 3.404618 2.147421 1.083162 2.162391 43 H 3.409994 3.868920 3.377567 2.162379 1.083405 44 H 2.750538 3.990054 4.925207 4.984129 4.055993 45 H 3.461265 4.469408 5.690205 6.121049 5.430042 46 H 3.332284 3.678511 4.771469 5.477220 5.249455 47 H 4.010732 4.743434 5.667753 5.991391 5.427290 48 H 2.669097 3.205957 3.957496 4.272419 3.877618 31 32 33 34 35 31 C 0.000000 32 H 6.408605 0.000000 33 H 2.985826 4.162232 0.000000 34 H 4.435150 5.011857 4.928181 0.000000 35 H 2.823057 7.125879 4.723186 3.494269 0.000000 36 H 7.844697 8.823151 8.540772 5.240497 5.211923 37 H 9.100651 8.398455 9.218119 5.625581 6.805944 38 H 10.991460 9.119504 10.834885 7.002012 8.928522 39 H 9.425182 7.399550 9.455273 4.997906 8.072702 40 H 7.126290 6.512037 7.555973 2.755423 5.623762 41 H 3.366936 5.159891 4.110151 3.168546 4.522096 42 H 3.386798 7.810584 4.654615 6.930138 6.062265 43 H 2.135489 7.896027 3.966591 6.556806 4.571302 44 H 2.819316 5.160289 2.701195 3.632101 2.565192 45 H 4.112948 4.601898 3.798879 2.537819 3.069250 46 H 4.259538 7.385640 6.174084 2.652009 3.061314 47 H 4.434038 8.584062 6.758977 3.894352 2.513410 48 H 3.078313 7.834992 5.639126 3.746518 2.474084 36 37 38 39 40 36 H 0.000000 37 H 2.336660 0.000000 38 H 4.727039 2.457848 0.000000 39 H 6.291303 4.956932 4.302689 0.000000 40 H 4.746897 4.297662 4.956346 2.472535 0.000000 41 H 8.220854 8.792423 10.068752 7.338507 5.459706 42 H 11.094707 12.212341 13.880685 11.576499 9.511177 43 H 9.717368 11.122421 13.085571 11.532124 9.240370 44 H 5.987375 7.000876 8.946664 8.243234 6.076085 45 H 4.834486 5.445833 7.241110 6.599373 4.560284 46 H 5.817962 6.900234 8.476807 6.381374 4.041136 47 H 5.393397 7.007548 8.908189 7.555013 5.156847 48 H 6.714518 8.126202 9.937424 8.086649 5.700737 41 42 43 44 45 41 H 0.000000 42 H 4.287754 0.000000 43 H 4.950532 2.518995 0.000000 44 H 4.472655 5.980993 4.535944 0.000000 45 H 4.538683 7.176175 6.086187 1.772252 0.000000 46 H 3.517987 6.437329 6.084029 4.762094 4.409485 47 H 4.912143 6.911128 6.007946 4.909445 4.851876 48 H 3.563694 5.173878 4.576088 4.425144 4.755321 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774410 1.771327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320457 0.0729794 0.0655350 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5092618456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4668072348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000038 0.000017 -0.000048 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1365 733. 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 1619 1401. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002381 0.000000339 0.000006132 2 9 0.000004329 0.000001419 0.000000690 3 9 -0.000002028 0.000000368 0.000000061 4 8 -0.000001022 -0.000001577 0.000005459 5 7 0.000005311 -0.000002254 0.000002222 6 7 -0.000004589 -0.000000234 -0.000002603 7 7 0.000013383 0.000000835 0.000003476 8 7 0.000005684 0.000000366 -0.000004113 9 7 -0.000003264 -0.000000503 -0.000006204 10 6 -0.000001643 0.000001216 -0.000006930 11 6 0.000004566 -0.000001815 0.000003588 12 6 0.000001241 0.000000282 0.000005470 13 6 0.000001322 -0.000000003 -0.000002623 14 6 -0.000003384 -0.000003994 0.000002771 15 6 0.000002802 0.000002908 0.000001548 16 6 0.000001343 -0.000000558 0.000003465 17 6 -0.000000903 0.000000252 0.000002480 18 6 -0.000006785 0.000003280 -0.000003572 19 6 0.000004140 -0.000005684 0.000007222 20 6 0.000002339 -0.000000741 -0.000001987 21 6 0.000002232 0.000002401 0.000005048 22 6 -0.000005456 -0.000000006 0.000000300 23 6 -0.000002143 -0.000000298 -0.000007480 24 6 0.000002679 -0.000000705 -0.000005984 25 6 -0.000000563 -0.000004236 -0.000001128 26 6 -0.000002189 0.000003204 0.000002833 27 6 0.000002877 -0.000000044 -0.000001033 28 6 0.000001074 -0.000000698 -0.000003283 29 6 -0.000002805 0.000001918 0.000001585 30 6 0.000000039 0.000002194 0.000000739 31 6 -0.000004375 -0.000000681 -0.000002815 32 1 0.000000352 -0.000002020 -0.000001032 33 1 -0.000003013 0.000000703 -0.000000880 34 1 0.000000811 -0.000001853 0.000000278 35 1 -0.000000711 0.000001732 0.000001660 36 1 -0.000001132 0.000001415 0.000001502 37 1 -0.000002374 -0.000000353 0.000000991 38 1 -0.000000907 -0.000001182 0.000000202 39 1 -0.000000343 -0.000002286 -0.000003469 40 1 0.000000736 -0.000001135 -0.000002815 41 1 -0.000002104 0.000000363 -0.000003122 42 1 -0.000001452 0.000001237 0.000000158 43 1 0.000001211 0.000002390 0.000000044 44 1 0.000001276 -0.000001761 0.000001640 45 1 -0.000001302 0.000000833 -0.000001173 46 1 -0.000003359 0.000001286 -0.000000073 47 1 -0.000002580 0.000001359 0.000000879 48 1 -0.000001701 0.000002321 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013383 RMS 0.000002959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008260 RMS 0.000002235 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 2.50D-09 DEPred=-2.46D-11 R=-1.01D+02 Trust test=-1.01D+02 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00079 0.00242 0.00329 0.00353 Eigenvalues --- 0.00423 0.00704 0.00866 0.01278 0.01453 Eigenvalues --- 0.01513 0.01604 0.01676 0.01829 0.01935 Eigenvalues --- 0.01977 0.02108 0.02125 0.02146 0.02157 Eigenvalues --- 0.02166 0.02207 0.02233 0.02245 0.02251 Eigenvalues --- 0.02299 0.02367 0.02424 0.02474 0.02546 Eigenvalues --- 0.02592 0.02874 0.02927 0.03428 0.03897 Eigenvalues --- 0.04274 0.04535 0.04903 0.05016 0.05339 Eigenvalues --- 0.05451 0.05570 0.05639 0.06013 0.06451 Eigenvalues --- 0.07379 0.07518 0.08104 0.09064 0.10879 Eigenvalues --- 0.12033 0.12589 0.13814 0.14175 0.14235 Eigenvalues --- 0.14771 0.15392 0.15466 0.15517 0.15871 Eigenvalues --- 0.15887 0.15941 0.15997 0.16147 0.17453 Eigenvalues --- 0.18385 0.18850 0.19077 0.19282 0.21042 Eigenvalues --- 0.21549 0.21941 0.22119 0.22146 0.22745 Eigenvalues --- 0.22801 0.23202 0.23698 0.23828 0.24567 Eigenvalues --- 0.24886 0.25012 0.25202 0.25779 0.26441 Eigenvalues --- 0.27865 0.28597 0.29030 0.30004 0.30692 Eigenvalues --- 0.31853 0.32565 0.33030 0.34092 0.34499 Eigenvalues --- 0.34533 0.34620 0.34879 0.34937 0.35266 Eigenvalues --- 0.35433 0.35484 0.35519 0.35564 0.35618 Eigenvalues --- 0.35737 0.35908 0.36132 0.36605 0.36718 Eigenvalues --- 0.37615 0.38659 0.39314 0.40698 0.41475 Eigenvalues --- 0.42016 0.42280 0.43219 0.43791 0.44397 Eigenvalues --- 0.45605 0.45882 0.46075 0.46715 0.47676 Eigenvalues --- 0.48190 0.48354 0.48757 0.49075 0.50042 Eigenvalues --- 0.51419 0.51807 0.53009 0.54233 0.59023 Eigenvalues --- 0.61847 0.64532 1.22830 Eigenvalue 1 is 1.18D-07 Eigenvector: D19 D18 D17 D74 D73 1 -0.32123 -0.29673 -0.29508 0.27765 0.25570 D76 D75 A85 D16 D63 1 0.22032 0.19837 0.19317 -0.19188 -0.17364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-2.11208844D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00501 1.02159 0.05165 -0.02388 -0.05437 Iteration 1 RMS(Cart)= 0.00010386 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24696 -0.00001 -0.00001 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 0.00000 2.56047 R4 2.54049 0.00000 0.00000 0.00000 -0.00001 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55544 -0.00001 -0.00002 0.00000 -0.00002 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73485 0.00000 0.00001 0.00000 0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00001 2.49443 R11 2.56900 -0.00001 -0.00001 0.00000 -0.00001 2.56899 R12 2.49651 0.00001 0.00001 -0.00001 0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04183 R18 2.93583 0.00000 0.00001 0.00000 0.00001 2.93584 R19 2.06065 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R21 2.95536 0.00000 0.00002 0.00001 0.00003 2.95539 R22 2.88412 0.00001 0.00002 0.00001 0.00002 2.88415 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90169 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 -0.00001 0.00000 2.06394 R26 2.06356 0.00000 -0.00001 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71283 0.00000 0.00001 -0.00001 0.00001 2.71284 R33 2.64589 0.00000 0.00001 0.00000 0.00001 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00001 2.64512 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04929 0.00000 0.00001 0.00000 0.00000 2.04930 R37 2.64484 0.00001 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00001 0.00001 0.00000 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00000 2.04765 R43 2.63371 0.00001 0.00001 0.00000 0.00001 2.63371 R44 2.63587 0.00000 0.00001 0.00000 0.00001 2.63588 R45 2.61795 0.00000 0.00001 0.00000 0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25650 0.00000 0.00001 0.00000 0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 -0.00001 -0.00001 0.00000 -0.00001 1.78562 A8 1.95795 -0.00001 -0.00002 0.00000 -0.00002 1.95792 A9 2.00927 0.00000 0.00001 0.00000 0.00001 2.00928 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00001 1.92898 A13 2.14435 0.00000 -0.00002 0.00000 -0.00003 2.14433 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95456 0.00000 0.00000 -0.00001 -0.00001 1.95456 A16 1.90152 0.00000 0.00001 0.00001 0.00002 1.90154 A17 1.85945 0.00000 0.00001 0.00000 0.00002 1.85947 A18 1.93093 0.00000 -0.00001 0.00000 -0.00001 1.93092 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89740 0.00000 -0.00002 -0.00001 -0.00002 1.89738 A21 1.91400 0.00000 -0.00001 0.00000 -0.00001 1.91399 A22 1.92941 0.00000 -0.00001 0.00000 0.00000 1.92941 A23 1.86921 0.00000 0.00002 0.00000 0.00002 1.86924 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 -0.00001 -0.00001 1.90792 A26 1.92741 0.00000 -0.00001 0.00000 0.00000 1.92741 A27 1.94382 0.00000 -0.00002 0.00000 -0.00002 1.94381 A28 1.92672 0.00000 0.00000 0.00000 -0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91492 0.00000 0.00001 0.00001 0.00002 1.91494 A31 1.90247 0.00000 0.00001 0.00000 0.00001 1.90247 A32 1.88984 0.00000 0.00000 -0.00001 -0.00001 1.88983 A33 1.92241 0.00000 0.00001 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00001 0.00000 0.00001 1.98468 A40 2.14566 0.00000 0.00000 0.00000 0.00001 2.14566 A41 2.15277 0.00000 -0.00001 0.00000 -0.00002 2.15276 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24689 0.00000 0.00002 -0.00001 0.00001 2.24690 A45 1.99291 0.00001 0.00002 0.00000 0.00002 1.99294 A46 2.08174 0.00000 -0.00002 0.00000 -0.00001 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11350 -0.00001 -0.00002 0.00000 -0.00002 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07925 0.00001 0.00002 0.00000 0.00002 2.07927 A51 2.10640 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10006 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08813 0.00000 -0.00001 0.00000 -0.00001 2.08812 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00001 0.00000 0.00001 2.09548 A57 2.09190 0.00000 -0.00002 0.00000 -0.00002 2.09188 A58 2.09323 0.00000 0.00001 -0.00001 0.00000 2.09323 A59 2.09805 0.00000 0.00002 0.00000 0.00002 2.09807 A60 2.08825 0.00000 -0.00002 0.00000 -0.00002 2.08823 A61 2.09524 0.00000 0.00002 0.00000 0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09898 0.00001 0.00002 0.00000 0.00002 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 0.00000 2.13986 A68 2.04391 0.00000 -0.00001 0.00000 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00001 2.09309 A70 2.08861 0.00000 0.00001 -0.00001 0.00000 2.08861 A71 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 -0.00001 2.13794 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11854 0.00000 -0.00001 0.00000 -0.00001 2.11853 A80 2.08313 0.00000 0.00001 0.00000 0.00001 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14764 0.00000 0.00001 0.00000 0.00001 2.14765 A84 3.14117 0.00000 0.00002 0.00001 0.00003 3.14120 A85 3.14226 0.00000 -0.00001 -0.00002 -0.00004 3.14223 D1 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00013 D2 3.12784 0.00000 0.00002 0.00000 0.00003 3.12787 D3 0.00812 0.00000 0.00001 -0.00001 0.00000 0.00813 D4 -3.11270 0.00000 -0.00001 0.00000 -0.00001 -3.11271 D5 1.25627 0.00000 0.00001 -0.00001 0.00000 1.25627 D6 -0.85779 0.00000 0.00002 -0.00001 0.00001 -0.85778 D7 -2.95839 0.00000 0.00002 -0.00002 0.00000 -2.95839 D8 0.00533 0.00000 -0.00001 0.00000 -0.00001 0.00532 D9 3.08615 0.00000 -0.00001 0.00000 0.00000 3.08615 D10 -0.00648 0.00000 0.00001 0.00000 0.00001 -0.00647 D11 -3.14116 0.00000 0.00003 -0.00001 0.00002 -3.14114 D12 -3.08076 0.00000 0.00001 0.00000 0.00000 -3.08076 D13 0.06774 0.00000 0.00002 -0.00001 0.00001 0.06775 D14 -1.58731 0.00000 0.00003 0.00004 0.00007 -1.58724 D15 2.55410 0.00000 0.00004 0.00004 0.00008 2.55418 D16 0.51003 0.00000 0.00004 0.00004 0.00008 0.51011 D17 1.48029 0.00000 0.00003 0.00005 0.00008 1.48037 D18 -0.66148 0.00000 0.00004 0.00004 0.00008 -0.66140 D19 -2.70556 0.00000 0.00005 0.00004 0.00009 -2.70547 D20 -0.00265 0.00000 0.00001 0.00000 0.00000 -0.00265 D21 3.13203 0.00000 -0.00001 0.00001 0.00000 3.13203 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13560 0.00000 0.00001 -0.00001 0.00000 -3.13559 D24 0.00446 0.00000 -0.00001 0.00000 -0.00001 0.00445 D25 3.13882 0.00000 -0.00002 0.00001 -0.00002 3.13880 D26 -0.00837 0.00000 0.00000 -0.00001 -0.00001 -0.00837 D27 -3.13601 0.00000 -0.00003 0.00000 -0.00003 -3.13604 D28 0.01504 0.00000 0.00001 0.00000 0.00001 0.01505 D29 -3.13663 0.00000 0.00004 0.00001 0.00005 -3.13658 D30 0.94792 0.00000 -0.00001 0.00002 0.00001 0.94793 D31 3.07049 0.00000 -0.00002 0.00002 0.00000 3.07049 D32 -1.09648 0.00000 -0.00003 0.00002 -0.00001 -1.09649 D33 3.07291 0.00000 0.00000 0.00002 0.00002 3.07293 D34 -1.08771 0.00000 -0.00002 0.00003 0.00001 -1.08770 D35 1.02851 0.00000 -0.00002 0.00003 0.00000 1.02851 D36 -1.11501 0.00000 -0.00003 0.00002 -0.00001 -1.11502 D37 1.00755 0.00000 -0.00004 0.00002 -0.00002 1.00753 D38 3.12377 0.00000 -0.00005 0.00002 -0.00003 3.12374 D39 -1.04024 0.00000 0.00002 0.00000 0.00002 -1.04021 D40 1.09152 0.00000 0.00002 0.00001 0.00003 1.09155 D41 -3.12863 0.00000 0.00002 0.00000 0.00002 -3.12861 D42 3.12965 0.00000 0.00003 0.00000 0.00003 3.12968 D43 -1.02178 0.00000 0.00003 0.00001 0.00004 -1.02174 D44 1.04126 0.00000 0.00003 0.00000 0.00003 1.04129 D45 1.02519 0.00000 0.00003 0.00001 0.00005 1.02524 D46 -3.12624 0.00000 0.00004 0.00002 0.00006 -3.12619 D47 -1.06320 0.00000 0.00003 0.00001 0.00005 -1.06316 D48 -0.02977 0.00000 0.00003 -0.00001 0.00002 -0.02975 D49 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13888 D50 2.04269 0.00000 0.00004 -0.00002 0.00002 2.04272 D51 -1.06641 0.00000 0.00000 -0.00001 -0.00001 -1.06642 D52 -2.13164 0.00000 0.00003 -0.00002 0.00001 -2.13163 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00609 0.00000 0.00005 0.00000 0.00005 1.00613 D55 3.10283 0.00000 0.00004 0.00000 0.00005 3.10288 D56 -1.08938 0.00000 0.00004 0.00001 0.00005 -1.08933 D57 -1.13247 0.00000 0.00005 0.00000 0.00005 -1.13242 D58 0.96427 0.00000 0.00005 0.00000 0.00005 0.96433 D59 3.05525 0.00000 0.00005 0.00001 0.00005 3.05530 D60 3.08403 0.00000 0.00004 0.00000 0.00005 3.08407 D61 -1.10242 0.00000 0.00004 0.00001 0.00005 -1.10237 D62 0.98856 0.00000 0.00004 0.00001 0.00005 0.98860 D63 2.36921 0.00000 -0.00007 0.00000 -0.00007 2.36914 D64 -0.78760 0.00000 -0.00004 0.00000 -0.00005 -0.78764 D65 -1.76530 0.00000 -0.00009 0.00000 -0.00008 -1.76538 D66 1.36108 0.00000 -0.00005 0.00000 -0.00006 1.36102 D67 0.30920 0.00000 -0.00007 0.00000 -0.00007 0.30913 D68 -2.84761 0.00000 -0.00004 0.00000 -0.00004 -2.84766 D69 -0.01464 0.00000 -0.00001 0.00000 -0.00001 -0.01464 D70 3.13789 0.00000 -0.00004 0.00000 -0.00005 3.13785 D71 3.10411 0.00000 0.00001 0.00000 0.00001 3.10412 D72 -0.02654 0.00000 -0.00003 -0.00001 -0.00004 -0.02658 D73 2.83217 0.00000 0.00002 -0.00005 -0.00003 2.83215 D74 -0.30742 0.00000 0.00004 -0.00005 -0.00001 -0.30743 D75 -0.32086 0.00000 0.00006 -0.00004 0.00002 -0.32084 D76 2.82273 0.00000 0.00007 -0.00004 0.00003 2.82276 D77 3.13208 0.00000 0.00001 0.00000 0.00001 3.13210 D78 -0.02840 0.00000 0.00006 0.00000 0.00006 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11121 0.00000 0.00004 0.00000 0.00004 3.11125 D81 -3.13568 0.00000 -0.00005 0.00000 -0.00005 -3.13573 D82 -0.00035 0.00000 -0.00001 0.00000 -0.00002 -0.00036 D83 0.00787 0.00000 -0.00003 0.00000 -0.00003 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00724 0.00000 0.00003 0.00000 0.00003 0.00727 D86 3.13910 0.00000 0.00003 0.00000 0.00002 3.13913 D87 -3.11571 0.00000 -0.00001 0.00000 -0.00001 -3.11572 D88 0.01615 0.00000 -0.00002 0.00000 -0.00002 0.01614 D89 3.13841 0.00000 -0.00004 0.00001 -0.00004 3.13837 D90 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D91 0.00653 0.00000 -0.00003 0.00001 -0.00003 0.00650 D92 -3.13116 0.00000 -0.00002 0.00000 -0.00002 -3.13119 D93 3.14121 0.00000 0.00001 -0.00001 0.00000 3.14121 D94 0.00259 0.00000 0.00002 0.00000 0.00001 0.00260 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13855 0.00000 0.00003 0.00000 0.00002 3.13857 D100 0.00324 0.00000 -0.00001 0.00000 -0.00001 0.00323 D101 -3.10927 0.00000 -0.00002 0.00000 -0.00002 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00158 0.00000 0.00001 -0.00001 0.00000 0.00158 D104 3.13754 0.00000 0.00003 -0.00001 0.00002 3.13756 D105 -0.02275 0.00000 0.00005 0.00000 0.00005 -0.02270 D106 3.10818 0.00000 0.00000 0.00001 0.00001 3.10819 D107 -3.13282 0.00000 0.00001 0.00001 0.00002 -3.13279 D108 -0.00189 0.00000 -0.00003 0.00001 -0.00002 -0.00191 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00023 0.00000 0.00001 0.00000 0.00001 -0.00022 D111 0.00352 0.00000 -0.00002 0.00000 -0.00002 0.00350 D112 -3.13614 0.00000 -0.00001 0.00000 -0.00002 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00091 0.00000 -0.00001 0.00001 0.00000 -0.00091 D116 3.13996 0.00000 -0.00001 0.00000 0.00000 3.13996 D117 0.00063 0.00000 -0.00001 0.00000 -0.00002 0.00062 D118 3.14120 0.00000 -0.00001 0.00000 -0.00002 3.14118 D119 -3.14024 0.00000 -0.00001 0.00000 -0.00001 -3.14025 D120 0.00033 0.00000 -0.00001 0.00000 -0.00001 0.00032 D121 3.13190 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00079 0.00000 0.00003 -0.00001 0.00002 0.00081 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13980 0.00000 0.00003 -0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000544 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-2.467800D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.927607 6.675677 2 9 0 -2.010702 10.811503 2.836271 3 9 0 2.407174 9.474713 -0.004180 4 8 0 1.072941 8.393792 4.466369 5 7 0 1.118805 11.166253 5.086154 6 7 0 2.148057 10.902769 5.922726 7 7 0 2.708283 12.540803 4.467652 8 7 0 -0.510847 7.358501 6.485682 9 7 0 3.788340 4.283113 11.980828 10 6 0 3.072209 11.751571 5.513012 11 6 0 1.473236 12.138056 4.227299 12 6 0 -0.104763 10.395521 5.143731 13 6 0 -0.064910 9.168867 4.191187 14 6 0 -1.364984 8.318315 4.370701 15 6 0 -1.372401 7.102760 3.432538 16 6 0 -1.498526 7.858743 5.799090 17 6 0 -2.208938 7.236679 8.039745 18 6 0 -0.890533 7.008243 7.764940 19 6 0 2.997301 4.745865 11.270076 20 6 0 0.110083 6.430788 8.681518 21 6 0 -0.108065 6.400897 10.064245 22 6 0 0.832889 5.846169 10.916751 23 6 0 2.017490 5.318129 10.390671 24 6 0 2.251307 5.350642 9.011695 25 6 0 1.300980 5.904189 8.167974 26 6 0 0.060038 9.653246 2.749268 27 6 0 1.185300 9.327958 1.994035 28 6 0 1.309306 9.803293 0.698696 29 6 0 0.347724 10.603676 0.104575 30 6 0 -0.780542 10.934501 0.846712 31 6 0 -0.902828 10.458348 2.140743 32 1 0 4.040957 11.807685 5.988885 33 1 0 0.809204 12.516279 3.463447 34 1 0 0.910310 7.951750 5.318838 35 1 0 -2.220214 8.955191 4.134377 36 1 0 -2.757276 7.023176 8.945073 37 1 0 -1.011121 6.828778 10.485459 38 1 0 0.658507 5.828443 11.986363 39 1 0 3.170226 4.942027 8.607173 40 1 0 1.476013 5.925911 7.098856 41 1 0 1.959735 8.708969 2.426507 42 1 0 0.479569 10.958171 -0.910409 43 1 0 -1.564794 11.557508 0.433702 44 1 0 -0.944818 11.045841 4.897845 45 1 0 -0.212231 10.060363 6.175716 46 1 0 -0.492001 6.482615 3.613523 47 1 0 -2.267958 6.499870 3.599345 48 1 0 -1.364265 7.424920 2.388879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901232 0.000000 3 F 8.727653 5.419668 0.000000 4 O 4.650511 4.243984 4.788985 0.000000 5 N 5.469856 3.870612 5.516585 2.841264 0.000000 6 N 5.987087 5.179750 6.102024 3.093836 1.352270 7 N 7.658810 5.284004 5.430364 4.457807 2.190518 8 N 2.553280 5.243185 7.423713 2.767280 4.371890 9 N 9.349254 12.644038 13.133955 8.985442 10.101513 10 C 7.263386 5.821052 6.005478 4.045642 2.083408 11 C 6.608057 3.979011 5.086360 3.773183 1.344490 12 C 4.096004 3.021592 5.801612 2.419240 1.447226 13 C 4.035464 2.884469 4.879124 1.403983 2.488313 14 C 2.848649 2.997901 5.891182 2.440968 3.846015 15 C 3.717993 3.810214 5.632263 2.952163 5.045050 16 C 1.733638 4.214192 7.179401 2.945312 4.277654 17 C 1.718209 6.316234 9.540546 4.987850 5.936255 18 C 2.539793 6.325452 8.793041 4.081120 5.338762 19 C 8.192148 11.532611 12.240062 7.956190 9.109941 20 C 3.986315 7.606267 9.485961 4.748469 6.030654 21 C 4.704675 8.678541 10.823491 6.058269 6.999658 22 C 6.078956 9.901248 11.615138 6.939412 7.898158 23 C 6.761056 10.172141 11.201874 6.741605 7.946452 24 C 6.292585 9.280171 9.915556 5.595471 7.107303 25 C 4.975568 7.967184 8.986457 4.466766 6.100829 26 C 5.264343 2.374256 3.622486 2.358099 2.978459 27 C 6.429142 3.622802 2.346781 2.645321 3.597910 28 C 7.599287 4.075311 1.344364 4.029630 4.598233 29 C 7.842111 3.614903 2.351111 4.943155 5.072199 30 C 6.921819 2.342385 3.607844 4.795052 4.651247 31 C 5.597995 1.354940 4.065015 3.684371 3.641920 32 H 8.062137 6.895935 6.635423 4.773033 3.124952 33 H 6.769660 3.354323 4.881503 4.250919 2.133448 34 H 4.132136 4.782639 5.735376 0.973937 3.229651 35 H 2.847940 2.274834 6.229790 3.357120 4.116276 36 H 2.454292 7.226774 10.619356 6.050450 6.861512 37 H 4.432636 8.681667 11.345407 6.559118 7.245880 38 H 6.777957 10.755452 12.654100 7.956323 8.735958 39 H 7.115138 9.726051 9.761295 5.784422 7.439549 40 H 4.914738 7.361781 7.994635 3.630825 5.624922 41 H 6.572055 4.511422 2.587433 2.246503 3.717410 42 H 8.876327 4.501174 2.595681 5.986474 6.034127 43 H 7.360513 2.554935 4.506252 5.764473 5.385174 44 H 4.132507 2.332619 6.142812 3.360191 2.075692 45 H 3.539666 3.866601 6.737610 2.711271 2.044944 46 H 4.209268 4.652939 5.517757 2.613232 5.167185 47 H 3.468054 4.386188 6.609989 3.937039 5.954486 48 H 4.613124 3.476634 4.914483 3.345841 5.238178 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 4.466378 6.425846 0.000000 9 N 9.122005 11.216229 7.624804 0.000000 10 C 1.319994 1.359451 5.751820 9.905723 0.000000 11 C 2.203585 1.321103 5.646329 11.277280 2.087856 12 C 2.437075 3.601741 3.345031 9.963116 3.473958 13 C 3.301798 4.374584 2.956517 9.969786 4.273066 14 C 4.629216 5.867734 2.474660 10.037611 5.725451 15 C 5.747585 6.877190 3.182667 10.375785 6.759761 16 C 4.751732 6.433634 1.302752 8.885380 6.010621 17 C 6.074981 8.066761 2.305095 7.760350 7.393182 18 C 5.272013 7.377859 1.379617 6.862353 6.578272 19 C 8.198954 10.349762 6.482545 1.159763 9.068038 20 C 5.635857 7.863815 2.463310 5.387720 6.864717 21 C 6.519902 8.772235 3.726305 4.831177 7.710873 22 C 7.227666 9.482937 4.871051 3.508574 8.311962 23 C 7.153167 9.366236 5.079817 2.595336 8.142061 24 C 6.354408 8.517955 4.247555 3.509679 7.340746 25 C 5.544770 7.727711 2.868422 4.832464 6.661677 26 C 3.998996 4.278321 4.421827 11.311952 4.595043 27 C 4.340685 4.331354 5.189467 11.487485 4.670924 28 C 5.403965 4.863756 6.540579 12.802519 5.484638 29 C 6.097667 5.325518 7.210190 13.886424 6.163739 30 C 5.860343 5.278571 6.682702 13.750789 6.106198 31 C 4.879427 4.774018 5.351747 12.528681 5.370805 32 H 2.099123 2.151193 6.384431 9.622182 1.080776 33 H 3.231717 2.148378 6.122019 12.214993 3.147489 34 H 3.256565 5.001662 1.932138 8.131671 4.376088 35 H 5.106178 6.103914 3.316624 10.931506 6.142484 36 H 6.946087 8.964588 3.347759 7.718086 8.253463 37 H 6.884501 9.092590 4.065599 5.634834 8.101401 38 H 8.045821 10.285347 5.828031 3.490548 9.100201 39 H 6.616761 8.665473 4.887777 3.492533 7.480195 40 H 5.157911 7.224854 2.525055 5.646175 6.245082 41 H 4.131800 4.405627 4.940085 10.687238 4.474544 42 H 7.034106 6.032862 8.284969 14.889203 6.972202 43 H 6.659079 5.958088 7.441031 14.659775 6.880324 44 H 3.261399 3.970531 4.038073 10.876853 4.124680 45 H 2.518852 4.195172 2.735930 9.114851 3.753253 46 H 5.642702 6.904562 3.002803 9.652509 6.638791 47 H 6.654684 7.874630 3.486493 10.575539 7.730451 48 H 6.076176 6.861428 4.185276 11.332510 6.939915 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344142 1.553579 0.000000 14 C 4.760932 2.549611 1.563923 0.000000 15 C 5.838108 3.921398 2.560054 1.535506 0.000000 16 C 5.441913 2.967712 2.521315 1.506431 2.487566 17 C 7.219186 4.774174 4.810572 3.917152 4.684451 18 C 6.664630 4.354518 4.256954 3.669094 4.360142 19 C 10.323177 8.892329 8.891049 8.910292 9.277729 20 C 7.366896 5.318007 5.262201 4.931706 5.495552 21 C 8.335793 6.337861 6.492790 6.137815 6.787540 22 C 9.205795 7.409693 7.555102 7.334366 7.902896 23 C 9.208408 7.603568 7.589346 7.528764 7.943040 24 C 8.340553 6.779602 6.571224 6.589648 6.879547 25 C 7.376970 5.594124 5.323402 5.230167 5.568473 26 C 3.218072 2.512286 1.526226 2.538064 3.003950 27 C 3.600976 3.567147 2.532945 3.629307 3.682747 28 C 4.234269 4.701984 3.806371 4.779184 4.685970 29 C 4.540700 5.063711 4.350787 5.133817 5.127434 30 C 4.237503 4.383098 3.849040 4.427697 4.660368 31 C 3.580617 3.107860 2.563043 3.125066 3.626182 32 H 3.131376 4.460435 5.201271 6.634637 7.614175 33 H 1.080491 2.855925 3.535372 4.813845 5.836655 34 H 4.362740 2.651990 1.924583 2.492046 3.080532 35 H 4.876560 2.751087 2.166615 1.092190 2.154730 36 H 8.143502 5.732255 5.869605 4.953862 5.684387 37 H 8.574674 6.486694 6.781533 6.303508 7.067481 38 H 10.033846 8.262106 8.511552 8.263914 8.883490 39 H 8.593364 7.243036 6.916155 7.065065 7.216722 40 H 6.843727 5.128233 4.620145 4.608436 4.789606 41 H 3.903611 3.806562 2.724847 3.871209 3.833424 42 H 5.364284 6.108242 5.433631 6.185575 6.095504 43 H 4.894696 5.066190 4.698293 5.102181 5.373529 44 H 2.736704 1.090444 2.190122 2.809593 4.228219 45 H 3.309673 1.090355 2.180556 2.760733 4.197432 46 H 6.018545 4.219279 2.780656 2.169150 1.091989 47 H 6.795587 4.715998 3.511017 2.171888 1.092394 48 H 5.800419 4.242644 2.824534 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735255 6.613933 5.702594 0.000000 20 C 3.596536 2.537556 1.474720 4.227958 0.000000 21 C 4.717017 3.034929 2.503583 3.719739 1.400149 22 C 5.972973 4.411733 3.775515 2.453606 2.420846 23 C 6.316622 5.202920 4.267030 1.435573 2.792385 24 C 5.538289 4.939191 3.764730 2.454088 2.420862 25 C 4.155614 3.756527 2.486785 3.720518 1.399739 26 C 3.866623 6.243171 5.749486 10.262265 6.751172 27 C 4.882618 7.241885 6.556943 10.503517 7.366960 28 C 6.138339 8.535604 7.910967 11.839805 8.748563 29 C 6.585651 8.991113 8.552287 12.884201 9.541143 30 C 5.873826 8.213034 7.955469 12.697159 9.080794 31 C 4.527284 6.847138 6.598103 11.453741 7.747836 32 H 6.805589 8.010075 7.106940 8.879724 7.184223 33 H 5.698552 7.610904 7.192386 11.229896 8.046753 34 H 2.458004 4.200520 3.180669 7.074636 3.776414 35 H 2.119977 4.266768 4.328932 9.790766 5.699069 36 H 3.489962 1.079758 2.208545 6.611123 2.939751 37 H 4.822909 2.753665 2.729098 4.584931 2.160949 38 H 6.859829 5.077515 4.648856 2.674883 3.403761 39 H 6.179791 5.875611 4.633397 2.675713 3.403882 40 H 3.777977 4.022716 2.686195 4.594116 2.150693 41 H 4.904770 7.145202 6.286125 9.746356 6.909159 42 H 7.650927 10.058967 9.630202 13.903091 10.613141 43 H 6.517104 8.771338 8.654334 13.588164 9.854691 44 H 3.358040 5.096985 4.952311 9.789552 6.060339 45 H 2.577505 3.928694 3.507301 8.031033 4.422301 46 H 2.771916 4.807070 4.203495 8.591527 5.103896 47 H 2.697673 4.501502 4.416778 9.467819 5.611447 48 H 3.440315 5.716747 5.412955 10.250671 6.539060 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399594 0.000000 24 C 2.788823 2.426251 1.399037 0.000000 25 C 2.414119 2.788951 2.407745 1.386146 0.000000 26 C 8.007179 9.044275 9.000883 7.907721 6.705053 27 C 8.681518 9.584461 9.342096 8.136520 7.060672 28 C 10.064727 10.967882 10.702925 9.477310 8.425745 29 C 10.819710 11.822538 11.684559 10.514503 9.381486 30 C 10.294110 11.397367 11.421899 10.345943 9.123467 31 C 8.937362 10.064950 10.149454 9.123990 7.869221 32 H 7.940799 8.373484 8.098424 7.350757 6.863465 33 H 9.044878 10.002133 10.062791 9.176550 8.129831 34 H 5.095205 5.981312 5.821108 4.711818 3.530256 35 H 6.793300 8.061517 8.386154 7.534952 6.162575 36 H 2.942464 4.261707 5.272128 5.280882 4.280825 37 H 1.084441 2.133519 3.385783 3.873022 3.401678 38 H 2.147062 1.083879 2.157194 3.407925 3.872803 39 H 3.872797 3.408045 2.156646 1.083982 2.147727 40 H 3.395356 3.872504 3.390965 2.142654 1.083569 41 H 8.242453 9.030484 8.656156 7.397842 6.423798 42 H 11.897776 12.889496 12.723588 11.533931 10.422786 43 H 11.020892 12.176313 12.284293 11.254767 9.999582 44 H 6.997667 8.150096 8.470720 7.718436 6.494146 45 H 5.340711 6.428773 6.725049 6.024389 4.851049 46 H 6.462654 7.449666 7.320062 6.160142 4.928730 47 H 6.816881 7.974146 8.116877 7.144089 5.827909 48 H 7.844610 8.946762 8.938877 7.825387 6.543248 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385361 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442931 2.786013 2.380968 1.390395 0.000000 31 C 1.394848 2.378988 2.720686 2.393947 1.384266 32 H 5.566367 5.501150 6.282166 7.050866 7.102904 33 H 3.044382 3.530724 3.905668 3.892690 3.446247 34 H 3.196989 3.608861 4.993307 5.876883 5.635219 35 H 2.757780 4.039498 4.998068 5.054811 4.098666 36 H 7.296748 8.317022 9.605669 10.030724 9.208116 37 H 8.305038 9.120003 10.488701 11.129200 10.479293 38 H 10.015548 10.600506 11.984756 12.809228 12.338335 39 H 8.135349 8.179848 9.467784 10.597875 10.570859 40 H 5.900587 6.141468 7.484913 8.489670 8.322699 41 H 2.145853 1.081633 2.146144 3.402921 3.867541 42 H 3.907950 3.404621 2.147423 1.083162 2.162386 43 H 3.410006 3.868921 3.377565 2.162370 1.083405 44 H 2.750534 3.990067 4.925226 4.984136 4.055991 45 H 3.461274 4.469448 5.690246 6.121070 5.430044 46 H 3.332354 3.678594 4.771564 5.477317 5.249551 47 H 4.010732 4.743426 5.667732 5.991364 5.427278 48 H 2.669074 3.205891 3.957443 4.272405 3.877651 31 32 33 34 35 31 C 0.000000 32 H 6.408581 0.000000 33 H 2.985914 4.162231 0.000000 34 H 4.435176 5.011801 4.928247 0.000000 35 H 2.823041 7.125881 4.723227 3.494284 0.000000 36 H 7.844635 8.823069 8.540620 5.240517 5.211902 37 H 9.100538 8.398344 9.217913 5.625561 6.805865 38 H 10.991361 9.119322 10.834665 7.001980 8.928453 39 H 9.425194 7.399382 9.455244 4.997880 8.072684 40 H 7.126342 6.512007 7.556043 2.755451 5.623768 41 H 3.366936 5.159851 4.110302 3.168636 4.522103 42 H 3.386794 7.810596 4.654779 6.930196 6.062229 43 H 2.135496 7.896018 3.966670 6.556843 4.571282 44 H 2.819312 5.160302 2.701162 3.632097 2.565217 45 H 4.112946 4.601918 3.798850 2.537831 3.069278 46 H 4.259613 7.385554 6.174201 2.651967 3.061313 47 H 4.434033 8.584009 6.759037 3.894355 2.513392 48 H 3.078340 7.834864 5.639203 3.746452 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726987 2.457852 0.000000 39 H 6.291315 4.956960 4.302719 0.000000 40 H 4.746919 4.297683 4.956363 2.472530 0.000000 41 H 8.220937 8.792486 10.068836 7.338648 5.459876 42 H 11.094678 12.212283 13.880664 11.576613 9.511302 43 H 9.717285 11.122287 13.085459 11.532156 9.240437 44 H 5.987228 7.000675 8.946451 8.243133 6.076064 45 H 4.834367 5.445664 7.240922 6.599270 4.560268 46 H 5.817998 6.900204 8.476795 6.381368 4.041106 47 H 5.393523 7.007595 8.908259 7.555069 5.156871 48 H 6.714579 8.126175 9.937406 8.086627 5.700709 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518980 0.000000 44 H 4.472685 5.981001 4.535940 0.000000 45 H 4.538752 7.176197 6.086181 1.772231 0.000000 46 H 3.518049 6.437430 6.084134 4.762095 4.409465 47 H 4.912134 6.911095 6.007948 4.909445 4.851887 48 H 3.563590 5.173866 4.576157 4.425146 4.755300 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320481 0.0729801 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5121648042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697102577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000023 -0.000008 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000565 0.000001789 0.000001866 2 9 0.000001127 0.000001491 0.000000889 3 9 -0.000000366 -0.000000235 -0.000001215 4 8 -0.000001131 -0.000001603 0.000000105 5 7 0.000000284 0.000000375 0.000000553 6 7 0.000001940 0.000001301 -0.000000681 7 7 0.000004523 -0.000001580 0.000002103 8 7 -0.000001680 0.000001497 0.000000090 9 7 -0.000002091 -0.000002920 -0.000003001 10 6 0.000001972 -0.000002481 -0.000000963 11 6 -0.000000028 -0.000002259 0.000000569 12 6 0.000001294 -0.000001850 0.000000692 13 6 -0.000002481 0.000003135 -0.000001652 14 6 0.000001516 0.000000886 0.000000373 15 6 0.000000947 0.000003048 0.000001478 16 6 0.000002379 -0.000001381 -0.000000480 17 6 0.000000018 0.000000143 0.000001799 18 6 -0.000000779 0.000000903 0.000000163 19 6 0.000003715 -0.000002587 0.000001075 20 6 0.000001422 -0.000001378 -0.000000186 21 6 0.000001127 -0.000000534 -0.000001528 22 6 0.000001399 -0.000001810 -0.000002339 23 6 -0.000002238 -0.000001726 -0.000002376 24 6 -0.000000828 -0.000001802 0.000000535 25 6 -0.000003141 0.000000268 -0.000000380 26 6 -0.000000199 -0.000000553 0.000001770 27 6 -0.000000109 -0.000000417 -0.000000103 28 6 -0.000003027 0.000000178 0.000001237 29 6 0.000000532 0.000001198 -0.000000558 30 6 0.000000188 0.000000791 0.000001577 31 6 -0.000001641 0.000000937 0.000001561 32 1 0.000001945 -0.000001667 -0.000000627 33 1 0.000000366 0.000001050 -0.000000579 34 1 -0.000000239 -0.000000033 -0.000001460 35 1 -0.000001046 0.000002972 -0.000000002 36 1 0.000000385 0.000001375 0.000000100 37 1 0.000000264 0.000000131 0.000000332 38 1 0.000000794 -0.000001429 -0.000000252 39 1 -0.000000821 -0.000002159 -0.000001537 40 1 -0.000000800 -0.000000682 -0.000001350 41 1 -0.000000950 -0.000000271 -0.000001051 42 1 -0.000001067 0.000001058 0.000000641 43 1 0.000000123 0.000002079 0.000000925 44 1 0.000001322 0.000001734 -0.000000100 45 1 0.000001564 -0.000000133 0.000000993 46 1 -0.000002470 0.000000769 -0.000000254 47 1 -0.000002849 0.000000917 0.000000884 48 1 -0.000001735 0.000001470 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004523 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002840 RMS 0.000000653 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -2.15D-09 DEPred=-2.47D-09 R= 8.71D-01 Trust test= 8.71D-01 RLast= 3.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00191 0.00238 0.00356 0.00467 Eigenvalues --- 0.00591 0.00757 0.00901 0.00996 0.01297 Eigenvalues --- 0.01493 0.01639 0.01852 0.01936 0.01978 Eigenvalues --- 0.02037 0.02102 0.02129 0.02154 0.02170 Eigenvalues --- 0.02190 0.02210 0.02223 0.02238 0.02256 Eigenvalues --- 0.02310 0.02376 0.02446 0.02503 0.02601 Eigenvalues --- 0.02726 0.02855 0.03151 0.03713 0.04141 Eigenvalues --- 0.04577 0.04759 0.04904 0.05252 0.05368 Eigenvalues --- 0.05439 0.05680 0.05728 0.06363 0.06779 Eigenvalues --- 0.07375 0.07992 0.08281 0.09051 0.11009 Eigenvalues --- 0.11931 0.13303 0.13847 0.14300 0.14573 Eigenvalues --- 0.14916 0.15114 0.15566 0.15652 0.15894 Eigenvalues --- 0.15938 0.15975 0.16058 0.16331 0.17725 Eigenvalues --- 0.18429 0.18850 0.19509 0.20780 0.21202 Eigenvalues --- 0.21799 0.21879 0.22097 0.22362 0.22640 Eigenvalues --- 0.22921 0.23308 0.23679 0.23952 0.24144 Eigenvalues --- 0.24741 0.24994 0.25306 0.25636 0.26785 Eigenvalues --- 0.27900 0.28554 0.29194 0.30464 0.31445 Eigenvalues --- 0.31779 0.32741 0.33736 0.34197 0.34495 Eigenvalues --- 0.34567 0.34652 0.34988 0.35070 0.35332 Eigenvalues --- 0.35442 0.35501 0.35523 0.35581 0.35766 Eigenvalues --- 0.35907 0.35974 0.36157 0.36406 0.37297 Eigenvalues --- 0.37775 0.38901 0.39132 0.40687 0.41415 Eigenvalues --- 0.41819 0.42918 0.43525 0.43886 0.44430 Eigenvalues --- 0.45648 0.45997 0.46407 0.46835 0.47744 Eigenvalues --- 0.47936 0.48392 0.49001 0.49274 0.49837 Eigenvalues --- 0.51385 0.51943 0.52970 0.54334 0.59287 Eigenvalues --- 0.62014 0.65031 1.26928 Eigenvalue 1 is 3.70D-06 Eigenvector: D18 D19 D17 D15 D16 1 0.35524 0.35416 0.32446 0.24698 0.24590 D14 D2 D27 D42 D1 1 0.21620 -0.20188 0.17891 -0.15719 -0.14058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-2.02352018D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03789 0.00585 0.77933 0.18230 -0.00536 Iteration 1 RMS(Cart)= 0.00004340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00001 0.00000 -0.00001 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00001 0.00000 0.00001 1.95456 A16 1.90154 0.00000 -0.00001 0.00000 -0.00001 1.90153 A17 1.85947 0.00000 -0.00001 0.00000 -0.00001 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89738 0.00000 0.00001 0.00000 0.00001 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 -0.00001 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90792 0.00000 0.00001 0.00000 0.00001 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 -0.00001 0.00000 -0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00001 0.00000 0.00001 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09323 0.00000 0.00001 0.00000 0.00001 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08861 0.00000 0.00000 0.00000 0.00001 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13794 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14120 0.00000 -0.00001 0.00000 -0.00001 3.14119 A85 3.14223 0.00000 0.00002 0.00001 0.00002 3.14225 D1 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00013 D2 3.12787 0.00000 0.00000 0.00000 0.00000 3.12787 D3 0.00813 0.00000 0.00001 0.00000 0.00001 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25627 0.00000 0.00001 0.00000 0.00001 1.25628 D6 -0.85778 0.00000 0.00001 0.00000 0.00001 -0.85777 D7 -2.95839 0.00000 0.00002 0.00000 0.00002 -2.95837 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08615 0.00000 -0.00001 0.00000 0.00000 3.08614 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14114 0.00000 0.00001 0.00000 0.00001 -3.14113 D12 -3.08076 0.00000 0.00000 0.00000 0.00000 -3.08076 D13 0.06775 0.00000 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0.00000 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 -0.00001 0.00000 -0.00001 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00158 0.00000 0.00001 0.00000 0.00001 0.00159 D104 3.13756 0.00000 0.00001 0.00000 0.00001 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10819 0.00000 -0.00001 0.00000 -0.00001 3.10818 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00191 0.00000 -0.00001 0.00000 -0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D116 3.13996 0.00000 -0.00001 0.00000 -0.00001 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00081 0.00000 0.00001 0.00000 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.015135D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992624 7.927643 6.675695 2 9 0 -2.010697 10.811511 2.836253 3 9 0 2.407157 9.474641 -0.004195 4 8 0 1.072932 8.393805 4.466372 5 7 0 1.118798 11.166270 5.086165 6 7 0 2.148013 10.902814 5.922791 7 7 0 2.708310 12.540789 4.467684 8 7 0 -0.510845 7.358522 6.485689 9 7 0 3.788342 4.283074 11.980806 10 6 0 3.072187 11.751593 5.513087 11 6 0 1.473270 12.138039 4.227290 12 6 0 -0.104774 10.395541 5.143719 13 6 0 -0.064917 9.168883 4.191183 14 6 0 -1.364987 8.318334 4.370707 15 6 0 -1.372408 7.102773 3.432556 16 6 0 -1.498523 7.858764 5.799097 17 6 0 -2.208930 7.236708 8.039759 18 6 0 -0.890527 7.008265 7.764948 19 6 0 2.997317 4.745845 11.270052 20 6 0 0.110091 6.430798 8.681515 21 6 0 -0.108072 6.400849 10.064237 22 6 0 0.832883 5.846107 10.916733 23 6 0 2.017501 5.318114 10.390650 24 6 0 2.251333 5.350687 9.011679 25 6 0 1.301003 5.904246 8.167967 26 6 0 0.060033 9.653237 2.749260 27 6 0 1.185287 9.327922 1.994026 28 6 0 1.309293 9.803241 0.698682 29 6 0 0.347724 10.603635 0.104555 30 6 0 -0.780537 10.934479 0.846693 31 6 0 -0.902828 10.458338 2.140728 32 1 0 4.040912 11.807727 5.989004 33 1 0 0.809270 12.516246 3.463398 34 1 0 0.910296 7.951761 5.318837 35 1 0 -2.220218 8.955211 4.134378 36 1 0 -2.757270 7.023211 8.945087 37 1 0 -1.011143 6.828693 10.485459 38 1 0 0.658488 5.828336 11.986342 39 1 0 3.170267 4.942109 8.607151 40 1 0 1.476050 5.926014 7.098852 41 1 0 1.959718 8.708928 2.426497 42 1 0 0.479570 10.958123 -0.910430 43 1 0 -1.564780 11.557494 0.433677 44 1 0 -0.944817 11.045868 4.897810 45 1 0 -0.212259 10.060389 6.175704 46 1 0 -0.492010 6.482626 3.613541 47 1 0 -2.267966 6.499883 3.599375 48 1 0 -1.364279 7.424920 2.388893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901243 0.000000 3 F 8.727644 5.419668 0.000000 4 O 4.650501 4.243978 4.788980 0.000000 5 N 5.469835 3.870620 5.516634 2.841269 0.000000 6 N 5.987040 5.179760 6.102131 3.093878 1.352270 7 N 7.658791 5.284032 5.430438 4.457795 2.190518 8 N 2.553277 5.243192 7.423698 2.767274 4.371882 9 N 9.349256 12.644057 13.133937 8.985448 10.101530 10 C 7.263345 5.821074 6.005595 4.045661 2.083409 11 C 6.608050 3.979030 5.086384 3.773158 1.344490 12 C 4.095992 3.021584 5.801627 2.419242 1.447226 13 C 4.035461 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997902 5.891170 2.440962 3.846012 15 C 3.717991 3.810213 5.632240 2.952156 5.045051 16 C 1.733639 4.214200 7.179387 2.945302 4.277644 17 C 1.718208 6.316248 9.540535 4.987844 5.936240 18 C 2.539791 6.325464 8.793027 4.081115 5.338752 19 C 8.192151 11.532626 12.240035 7.956189 9.109948 20 C 3.986314 7.606278 9.485940 4.748462 6.030649 21 C 4.704674 8.678575 10.823489 6.058279 6.999689 22 C 6.078955 9.901279 11.615131 6.939420 7.898189 23 C 6.761057 10.172153 11.201846 6.741599 7.946455 24 C 6.292584 9.280161 9.915506 5.595446 7.107271 25 C 4.975565 7.967169 8.986408 4.466736 6.100787 26 C 5.264340 2.374255 3.622486 2.358093 2.978486 27 C 6.429132 3.622802 2.346781 2.645315 3.597954 28 C 7.599279 4.075309 1.344366 4.029623 4.598277 29 C 7.842113 3.614904 2.351110 4.943149 5.072234 30 C 6.921825 2.342384 3.607843 4.795044 4.651272 31 C 5.597999 1.354939 4.065016 3.684365 3.641942 32 H 8.062086 6.895959 6.635577 4.773068 3.124954 33 H 6.769677 3.354347 4.881476 4.250881 2.133452 34 H 4.132122 4.782634 5.735366 0.973936 3.229656 35 H 2.847946 2.274835 6.229783 3.357117 4.116274 36 H 2.454288 7.226786 10.619344 6.050444 6.861495 37 H 4.432636 8.681722 11.345425 6.559143 7.245937 38 H 6.777956 10.755497 12.654105 7.956340 8.736010 39 H 7.115136 9.726023 9.761223 5.784382 7.439492 40 H 4.914736 7.361741 7.994560 3.630765 5.624840 41 H 6.572045 4.511424 2.587428 2.246504 3.717461 42 H 8.876330 4.501173 2.595683 5.986468 6.034161 43 H 7.360526 2.554938 4.506250 5.764467 5.385193 44 H 4.132519 2.332603 6.142812 3.360192 2.075688 45 H 3.539636 3.866587 6.737626 2.711279 2.044941 46 H 4.209267 4.652938 5.517730 2.613230 5.167190 47 H 3.468050 4.386191 6.609968 3.937032 5.954484 48 H 4.613123 3.476634 4.914464 3.345841 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466362 6.425823 0.000000 9 N 9.122016 11.216208 7.624808 0.000000 10 C 1.319993 1.359449 5.751796 9.905708 0.000000 11 C 2.203585 1.321106 5.646314 11.277280 2.087858 12 C 2.437073 3.601743 3.345035 9.963150 3.473959 13 C 3.301824 4.374585 2.956521 9.969802 4.273084 14 C 4.629219 5.867732 2.474661 10.037616 5.725453 15 C 5.747603 6.877192 3.182659 10.375770 6.759775 16 C 4.751712 6.433620 1.302750 8.885382 6.010600 17 C 6.074935 8.066737 2.305095 7.760352 7.393136 18 C 5.271980 7.377832 1.379617 6.862357 6.578233 19 C 8.198950 10.349729 6.482547 1.159762 9.068008 20 C 5.635833 7.863784 2.463308 5.387724 6.864679 21 C 6.519907 8.772245 3.726308 4.831175 7.710868 22 C 7.227676 9.482943 4.871052 3.508570 8.311957 23 C 7.153158 9.366204 5.079815 2.595338 8.142029 24 C 6.354370 8.517880 4.247547 3.509688 7.340678 25 C 5.544720 7.727633 2.868410 4.832473 6.661603 26 C 3.999050 4.278354 4.421823 11.311957 4.595096 27 C 4.340774 4.331409 5.189455 11.487478 4.671013 28 C 5.404057 4.863826 6.540566 12.802510 5.484740 29 C 6.097739 5.325582 7.210185 13.886421 6.163824 30 C 5.860391 5.278624 6.682700 13.750793 6.106259 31 C 4.879467 4.774060 5.351747 12.528691 5.370853 32 H 2.099124 2.151191 6.384404 9.622156 1.080776 33 H 3.231719 2.148382 6.122015 12.215000 3.147493 34 H 3.256595 5.001649 1.932128 8.131681 4.376097 35 H 5.106175 6.103921 3.316630 10.931518 6.142487 36 H 6.946034 8.964562 3.347760 7.718094 8.253411 37 H 6.884524 9.092634 4.065609 5.634828 8.101421 38 H 8.045847 10.285378 5.828035 3.490537 9.100217 39 H 6.616705 8.665363 4.887765 3.492548 7.480102 40 H 5.157828 7.224732 2.525035 5.646186 6.244972 41 H 4.131908 4.405678 4.940072 10.687229 4.474644 42 H 7.034179 6.032929 8.284964 14.889198 6.972290 43 H 6.659115 5.958136 7.441035 14.659785 6.880374 44 H 3.261388 3.970533 4.038096 10.876903 4.124674 45 H 2.518835 4.195169 2.735933 9.114899 3.753242 46 H 5.642731 6.904560 3.002796 9.652490 6.638810 47 H 6.654692 7.874632 3.486479 10.575513 7.730458 48 H 6.076214 6.861448 4.185271 11.332497 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344131 1.553577 0.000000 14 C 4.760926 2.549602 1.563919 0.000000 15 C 5.838098 3.921389 2.560050 1.535504 0.000000 16 C 5.441905 2.967709 2.521314 1.506431 2.487558 17 C 7.219181 4.774176 4.810575 3.917155 4.684446 18 C 6.664619 4.354525 4.256959 3.669096 4.360133 19 C 10.323166 8.892356 8.891059 8.910294 9.277712 20 C 7.366884 5.318022 5.262207 4.931705 5.495536 21 C 8.335823 6.337908 6.492815 6.137823 6.787521 22 C 9.205821 7.409739 7.555124 7.334371 7.902874 23 C 9.208397 7.603591 7.589353 7.528762 7.943019 24 C 8.340498 6.779595 6.571211 6.589638 6.879529 25 C 7.376909 5.594106 5.323383 5.230154 5.568456 26 C 3.218083 2.512291 1.526221 2.538057 3.003938 27 C 3.600995 3.567160 2.532943 3.629294 3.682725 28 C 4.234294 4.701995 3.806366 4.779172 4.685949 29 C 4.540726 5.063717 4.350783 5.133812 5.127424 30 C 4.237528 4.383098 3.849033 4.427694 4.660362 31 C 3.580640 3.107859 2.563037 3.125062 3.626175 32 H 3.131378 4.460436 5.201297 6.634643 7.614200 33 H 1.080494 2.855931 3.535352 4.813841 5.836639 34 H 4.362721 2.651998 1.924586 2.492035 3.080515 35 H 4.876565 2.751077 2.166612 1.092192 2.154730 36 H 8.143497 5.732255 5.869606 4.953862 5.684380 37 H 8.574739 6.486764 6.781574 6.303526 7.067466 38 H 10.033898 8.262168 8.511585 8.263924 8.883467 39 H 8.593276 7.243009 6.916127 7.065047 7.216703 40 H 6.843620 5.128179 4.620099 4.608412 4.789593 41 H 3.903626 3.806584 2.724852 3.871198 3.833399 42 H 5.364309 6.108246 5.433627 6.185570 6.095496 43 H 4.894720 5.066187 4.698287 5.102184 5.373530 44 H 2.736709 1.090445 2.190119 2.809595 4.228215 45 H 3.309676 1.090355 2.180555 2.760716 4.197416 46 H 6.018531 4.219277 2.780657 2.169151 1.091988 47 H 6.795581 4.715988 3.511014 2.171886 1.092396 48 H 5.800421 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717021 3.034925 2.503582 3.719741 1.400148 22 C 5.972975 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454094 2.420861 25 C 4.155603 3.756531 2.486783 3.720525 1.399736 26 C 3.866617 6.243171 5.749484 10.262262 6.751167 27 C 4.882605 7.241877 6.556932 10.503502 7.366946 28 C 6.138327 8.535596 7.910956 11.839787 8.748548 29 C 6.585647 8.991115 8.552285 12.884191 9.541136 30 C 5.873826 8.213040 7.955471 12.697157 9.080793 31 C 4.527284 6.847144 6.598106 11.453745 7.747837 32 H 6.805565 8.010015 7.106892 8.879681 7.184173 33 H 5.698556 7.610922 7.192392 11.229894 8.046756 34 H 2.457989 4.200511 3.180662 7.074639 3.776409 35 H 2.119983 4.266777 4.328939 9.790775 5.699075 36 H 3.489964 1.079758 2.208547 6.611137 2.939759 37 H 4.822922 2.753655 2.729098 4.584931 2.160949 38 H 6.859835 5.077510 4.648855 2.674879 3.403760 39 H 6.179777 5.875617 4.633396 2.675719 3.403881 40 H 3.777959 4.022723 2.686195 4.594123 2.150692 41 H 4.904756 7.145192 6.286112 9.746338 6.909142 42 H 7.650923 10.058969 9.630199 13.903078 10.613133 43 H 6.517110 8.771352 8.654342 13.588168 9.854696 44 H 3.358056 5.097012 4.952340 9.789596 6.060374 45 H 2.577491 3.928685 3.507307 8.031073 4.422321 46 H 2.771909 4.807064 4.203486 8.591506 5.103878 47 H 2.697661 4.501489 4.416762 9.467795 5.611423 48 H 3.440310 5.716743 5.412948 10.250656 6.539047 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007195 9.044287 9.000878 7.907694 6.705022 27 C 8.681523 9.584462 9.342079 8.136480 7.060630 28 C 10.064732 10.967882 10.702905 9.477267 8.425702 29 C 10.819724 11.822548 11.684547 10.514469 9.381450 30 C 10.294131 11.397384 11.421895 10.345916 9.123438 31 C 8.937386 10.064970 10.149455 9.123969 7.869196 32 H 7.940777 8.373462 8.098380 7.350682 6.863386 33 H 9.044926 10.002175 10.062790 9.176503 8.129780 34 H 5.095216 5.981321 5.821107 4.711799 3.530228 35 H 6.793317 8.061531 8.386160 7.534947 6.162567 36 H 2.942461 4.261708 5.272139 5.280898 4.280839 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390965 2.142655 1.083569 41 H 8.242455 9.030481 8.656135 7.397799 6.423754 42 H 11.897789 12.889504 12.723574 11.533895 10.422750 43 H 11.020920 12.176337 12.284296 11.254746 9.999559 44 H 6.997737 8.150164 8.470761 7.718445 6.494145 45 H 5.340766 6.428829 6.725085 6.024395 4.851041 46 H 6.462629 7.449638 7.320037 6.160122 4.928713 47 H 6.816846 7.974108 8.116848 7.144071 5.827894 48 H 7.844596 8.946743 8.938858 7.825368 6.543231 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566432 5.501261 6.282294 7.050972 7.102978 33 H 3.044367 3.530701 3.905646 3.892676 3.446247 34 H 3.196981 3.608851 4.993296 5.876875 5.635211 35 H 2.757777 4.039491 4.998060 5.054810 4.098666 36 H 7.296746 8.317013 9.605660 10.030724 9.208121 37 H 8.305073 9.120027 10.488726 11.129235 10.479336 38 H 10.015573 10.600519 11.984769 12.809251 12.338366 39 H 8.135304 8.179788 9.467720 10.597819 10.570812 40 H 5.900529 6.141398 7.484843 8.489608 8.322644 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750529 3.990068 4.925222 4.984127 4.055976 45 H 3.461276 4.469461 5.690257 6.121074 5.430040 46 H 3.332342 3.678568 4.771539 5.477304 5.249542 47 H 4.010724 4.743407 5.667713 5.991359 5.427278 48 H 2.669068 3.205873 3.957425 4.272398 3.877646 31 32 33 34 35 31 C 0.000000 32 H 6.408639 0.000000 33 H 2.985921 4.162234 0.000000 34 H 4.435169 5.011821 4.928223 0.000000 35 H 2.823039 7.125885 4.723239 3.494277 0.000000 36 H 7.844639 8.822998 8.540641 5.240509 5.211907 37 H 9.100583 8.398342 9.217999 5.625584 6.805893 38 H 10.991395 9.119319 10.834734 7.001997 8.928473 39 H 9.425154 7.399285 9.455160 4.997848 8.072671 40 H 7.126291 6.511899 7.555943 2.755392 5.623748 41 H 3.366938 5.159979 4.110276 3.168630 4.522098 42 H 3.386794 7.810709 4.654763 6.930188 6.062227 43 H 2.135497 7.896079 3.966678 6.556836 4.571287 44 H 2.819301 5.160294 2.701179 3.632108 2.565214 45 H 4.112941 4.601904 3.798863 2.537846 3.069256 46 H 4.259605 7.385588 6.174176 2.651953 3.061315 47 H 4.434029 8.584024 6.759030 3.894335 2.513392 48 H 3.078335 7.834914 5.639191 3.746442 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726982 2.457851 0.000000 39 H 6.291334 4.956958 4.302716 0.000000 40 H 4.746939 4.297682 4.956361 2.472530 0.000000 41 H 8.220926 8.792506 10.068845 7.338585 5.459802 42 H 11.094678 12.212318 13.880686 11.576555 9.511240 43 H 9.717297 11.122338 13.085498 11.532115 9.240388 44 H 5.987254 7.000771 8.946537 8.243119 6.076026 45 H 4.834357 5.445738 7.240993 6.599258 4.560225 46 H 5.817991 6.900183 8.476764 6.381348 4.041097 47 H 5.393508 7.007558 8.908217 7.555055 5.156871 48 H 6.714572 8.126166 9.937389 8.086606 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472695 5.980989 4.535923 0.000000 45 H 4.538776 7.176201 6.086174 1.772237 0.000000 46 H 3.518020 6.437418 6.084132 4.762096 4.409459 47 H 4.912110 6.911092 6.007957 4.909443 4.851866 48 H 3.563572 5.173861 4.576160 4.425141 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120357431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4695812481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000068 -0.000004 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000038 0.000001647 0.000000926 2 9 0.000000372 0.000001759 0.000001185 3 9 -0.000001346 -0.000000209 -0.000000523 4 8 -0.000000395 -0.000000196 -0.000000280 5 7 0.000001290 -0.000000376 0.000000228 6 7 0.000001455 -0.000001142 -0.000000271 7 7 0.000001801 -0.000001130 -0.000000152 8 7 -0.000000315 0.000000297 0.000000164 9 7 -0.000000119 -0.000003002 -0.000001876 10 6 0.000001800 -0.000001487 -0.000000350 11 6 0.000001719 -0.000000408 0.000000292 12 6 0.000001014 0.000000328 0.000000440 13 6 -0.000000112 0.000000407 0.000000270 14 6 -0.000000487 0.000001175 0.000000592 15 6 -0.000001518 0.000001270 0.000000306 16 6 -0.000000292 0.000000918 0.000000566 17 6 0.000000188 0.000000923 0.000000634 18 6 -0.000000043 0.000000329 0.000000034 19 6 -0.000000134 -0.000002567 -0.000001571 20 6 -0.000000096 -0.000000419 -0.000000260 21 6 0.000000346 -0.000000534 -0.000000179 22 6 0.000000432 -0.000001234 -0.000000631 23 6 -0.000000147 -0.000001706 -0.000001115 24 6 -0.000000568 -0.000001682 -0.000001186 25 6 -0.000000466 -0.000001066 -0.000000823 26 6 -0.000000274 0.000000609 0.000000217 27 6 -0.000000769 0.000000124 -0.000000077 28 6 -0.000000824 0.000000275 -0.000000112 29 6 -0.000000658 0.000000926 0.000000312 30 6 -0.000000269 0.000001402 0.000000884 31 6 -0.000000027 0.000001287 0.000000695 32 1 0.000002020 -0.000002153 -0.000000698 33 1 0.000001540 0.000000092 0.000000557 34 1 -0.000000358 -0.000000302 -0.000000270 35 1 -0.000000210 0.000001647 0.000000952 36 1 0.000000349 0.000001102 0.000000816 37 1 0.000000748 -0.000000094 0.000000154 38 1 0.000000738 -0.000001285 -0.000000567 39 1 -0.000000932 -0.000002122 -0.000001577 40 1 -0.000000907 -0.000000931 -0.000000822 41 1 -0.000000916 -0.000000366 -0.000000525 42 1 -0.000000805 0.000001017 0.000000362 43 1 -0.000000018 0.000001910 0.000001159 44 1 0.000001201 0.000000796 0.000000873 45 1 0.000001081 0.000000172 0.000000416 46 1 -0.000001744 0.000000785 -0.000000064 47 1 -0.000001742 0.000001755 0.000000513 48 1 -0.000001642 0.000001459 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003002 RMS 0.000000992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000137 RMS 0.000000031 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 22 23 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -2.82D-10 DEPred=-3.02D-10 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00009 0.00022 0.00088 0.00217 Eigenvalues --- 0.00255 0.00387 0.00816 0.00863 0.01210 Eigenvalues --- 0.01303 0.01450 0.01505 0.01770 0.01861 Eigenvalues --- 0.01935 0.02027 0.02119 0.02149 0.02162 Eigenvalues --- 0.02168 0.02184 0.02187 0.02228 0.02238 Eigenvalues --- 0.02251 0.02321 0.02400 0.02421 0.02513 Eigenvalues --- 0.02563 0.02854 0.02938 0.03256 0.03891 Eigenvalues --- 0.04018 0.04209 0.04737 0.04906 0.05142 Eigenvalues --- 0.05309 0.05433 0.05618 0.06230 0.06576 Eigenvalues --- 0.06791 0.07404 0.07911 0.08437 0.10197 Eigenvalues --- 0.12032 0.12779 0.12973 0.13107 0.13873 Eigenvalues --- 0.14630 0.14999 0.15241 0.15531 0.15822 Eigenvalues --- 0.15891 0.15940 0.15999 0.16136 0.16490 Eigenvalues --- 0.17158 0.17812 0.18806 0.19031 0.20177 Eigenvalues --- 0.20756 0.21172 0.21609 0.21768 0.21973 Eigenvalues --- 0.22485 0.22632 0.23272 0.23386 0.24251 Eigenvalues --- 0.24493 0.24781 0.25047 0.25312 0.25973 Eigenvalues --- 0.26475 0.27789 0.28473 0.29507 0.30174 Eigenvalues --- 0.30574 0.31762 0.33018 0.33700 0.34327 Eigenvalues --- 0.34473 0.34574 0.34647 0.34991 0.35186 Eigenvalues --- 0.35452 0.35479 0.35517 0.35539 0.35588 Eigenvalues --- 0.35718 0.35963 0.36054 0.36219 0.36644 Eigenvalues --- 0.37532 0.37822 0.38683 0.39848 0.40518 Eigenvalues --- 0.41604 0.41986 0.43491 0.44039 0.44643 Eigenvalues --- 0.45521 0.45932 0.46236 0.46722 0.47209 Eigenvalues --- 0.47745 0.48300 0.48538 0.49195 0.49749 Eigenvalues --- 0.51096 0.51536 0.52902 0.54630 0.59195 Eigenvalues --- 0.59621 0.64004 1.27553 Eigenvalue 1 is 3.61D-07 Eigenvector: D16 D15 D14 D13 D12 1 -0.35820 -0.33966 -0.31168 -0.21096 -0.18460 D76 D50 D9 D48 D51 1 0.17865 0.16729 0.16496 0.16295 0.15335 Eigenvalue 2 is 8.78D-05 Eigenvector: D65 D76 D2 D45 D51 1 0.22693 -0.20016 -0.19203 -0.19159 0.18919 D39 D49 D53 D75 D55 1 -0.18657 0.18604 0.18577 -0.17136 0.16844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-1.27541616D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67069 0.05986 0.00212 0.02487 0.24246 Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.362156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992608 7.927703 6.675706 2 9 0 -2.010678 10.811520 2.836263 3 9 0 2.407163 9.474639 -0.004198 4 8 0 1.072938 8.393790 4.466367 5 7 0 1.118783 11.166272 5.086170 6 7 0 2.148021 10.902823 5.922765 7 7 0 2.708242 12.540856 4.467696 8 7 0 -0.510848 7.358505 6.485678 9 7 0 3.788325 4.283047 11.980803 10 6 0 3.072163 11.751642 5.513069 11 6 0 1.473209 12.138073 4.227313 12 6 0 -0.104769 10.395515 5.143733 13 6 0 -0.064907 9.168871 4.191181 14 6 0 -1.364976 8.318319 4.370695 15 6 0 -1.372382 7.102747 3.432557 16 6 0 -1.498521 7.858763 5.799089 17 6 0 -2.208921 7.236749 8.039766 18 6 0 -0.890526 7.008275 7.764945 19 6 0 2.997307 4.745826 11.270045 20 6 0 0.110087 6.430794 8.681510 21 6 0 -0.108050 6.400898 10.064238 22 6 0 0.832903 5.846147 10.916731 23 6 0 2.017492 5.318096 10.390643 24 6 0 2.251297 5.350618 9.011667 25 6 0 1.300970 5.904183 8.167954 26 6 0 0.060046 9.653235 2.749263 27 6 0 1.185297 9.327919 1.994026 28 6 0 1.309303 9.803242 0.698683 29 6 0 0.347737 10.603643 0.104561 30 6 0 -0.780521 10.934490 0.846703 31 6 0 -0.902811 10.458345 2.140735 32 1 0 4.040897 11.807790 5.988967 33 1 0 0.809186 12.516280 3.463440 34 1 0 0.910295 7.951728 5.318821 35 1 0 -2.220208 8.955189 4.134352 36 1 0 -2.757255 7.023272 8.945102 37 1 0 -1.011095 6.828792 10.485462 38 1 0 0.658529 5.828417 11.986345 39 1 0 3.170211 4.942000 8.607135 40 1 0 1.475997 5.925917 7.098835 41 1 0 1.959728 8.708921 2.426493 42 1 0 0.479583 10.958133 -0.910424 43 1 0 -1.564762 11.557510 0.433691 44 1 0 -0.944832 11.045827 4.897846 45 1 0 -0.212235 10.060344 6.175714 46 1 0 -0.491980 6.482609 3.613551 47 1 0 -2.267935 6.499850 3.599380 48 1 0 -1.364251 7.424881 2.388890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901216 0.000000 3 F 8.727638 5.419667 0.000000 4 O 4.650493 4.243978 4.788982 0.000000 5 N 5.469780 3.870588 5.516647 2.841287 0.000000 6 N 5.987014 5.179731 6.102112 3.093889 1.352269 7 N 7.658733 5.283974 5.430486 4.457845 2.190519 8 N 2.553278 5.243189 7.423699 2.767275 4.371888 9 N 9.349258 12.644051 13.133945 8.985449 10.101545 10 C 7.263311 5.821030 6.005599 4.045696 2.083410 11 C 6.607978 3.978973 5.086437 3.773198 1.344489 12 C 4.095932 3.021583 5.801639 2.419241 1.447224 13 C 4.035443 2.884462 4.879122 1.403984 2.488320 14 C 2.848657 2.997910 5.891163 2.440958 3.846011 15 C 3.718024 3.810247 5.632239 2.952142 5.045054 16 C 1.733640 4.214192 7.179385 2.945302 4.277633 17 C 1.718209 6.316228 9.540532 4.987838 5.936202 18 C 2.539791 6.325450 8.793025 4.081110 5.338736 19 C 8.192153 11.532616 12.240037 7.956185 9.109956 20 C 3.986314 7.606268 9.485941 4.748459 6.030646 21 C 4.704674 8.678548 10.823474 6.058259 6.999648 22 C 6.078955 9.901255 11.615117 6.939402 7.898158 23 C 6.761058 10.172144 11.201849 6.741596 7.946463 24 C 6.292585 9.280167 9.915526 5.595460 7.107316 25 C 4.975565 7.967177 8.986429 4.466754 6.100834 26 C 5.264325 2.374256 3.622486 2.358093 2.978479 27 C 6.429124 3.622802 2.346782 2.645315 3.597960 28 C 7.599270 4.075309 1.344366 4.029624 4.598281 29 C 7.842099 3.614904 2.351110 4.943149 5.072227 30 C 6.921805 2.342383 3.607842 4.795043 4.651253 31 C 5.597978 1.354939 4.065015 3.684364 3.641920 32 H 8.062065 6.895916 6.635565 4.773101 3.124955 33 H 6.769589 3.354279 4.881560 4.250924 2.133454 34 H 4.132115 4.782634 5.735365 0.973935 3.229688 35 H 2.847949 2.274841 6.229767 3.357115 4.116273 36 H 2.454291 7.226764 10.619340 6.050435 6.861448 37 H 4.432633 8.681678 11.345394 6.559110 7.245859 38 H 6.777956 10.755463 12.654082 7.956315 8.735957 39 H 7.115138 9.726039 9.761256 5.784407 7.439564 40 H 4.914735 7.361762 7.994598 3.630805 5.624922 41 H 6.572043 4.511425 2.587428 2.246506 3.717478 42 H 8.876316 4.501173 2.595682 5.986469 6.034155 43 H 7.360503 2.554935 4.506250 5.764466 5.385168 44 H 4.132418 2.332606 6.142845 3.360189 2.075687 45 H 3.539581 3.866600 6.737627 2.711262 2.044942 46 H 4.209303 4.652966 5.517734 2.613212 5.167190 47 H 3.468097 4.386231 6.609969 3.937018 5.954485 48 H 4.613152 3.476684 4.914463 3.345831 5.238203 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466391 6.425851 0.000000 9 N 9.122053 11.216273 7.624811 0.000000 10 C 1.319994 1.359450 5.751834 9.905775 0.000000 11 C 2.203582 1.321108 5.646324 11.277315 2.087859 12 C 2.437072 3.601742 3.345019 9.963132 3.473959 13 C 3.301822 4.374597 2.956519 9.969799 4.273091 14 C 4.629226 5.867737 2.474658 10.037614 5.725464 15 C 5.747604 6.877211 3.182641 10.375747 6.759788 16 C 4.751722 6.433619 1.302751 8.885386 6.010613 17 C 6.074927 8.066705 2.305095 7.760354 7.393126 18 C 5.271992 7.377835 1.379616 6.862360 6.578251 19 C 8.198982 10.349783 6.482547 1.159764 9.068067 20 C 5.635858 7.863810 2.463308 5.387726 6.864717 21 C 6.519891 8.772221 3.726304 4.831175 7.710859 22 C 7.227669 9.482936 4.871049 3.508569 8.311962 23 C 7.153191 9.366253 5.079815 2.595340 8.142086 24 C 6.354444 8.517980 4.247549 3.509692 7.340784 25 C 5.544797 7.727727 2.868413 4.832477 6.661706 26 C 3.999029 4.278354 4.421821 11.311955 4.595083 27 C 4.340755 4.331439 5.189455 11.487481 4.671013 28 C 5.404032 4.863848 6.540566 12.802514 5.484729 29 C 6.097708 5.325573 7.210184 13.886423 6.163795 30 C 5.860356 5.278586 6.682697 13.750791 6.106217 31 C 4.879435 4.774024 5.351745 12.528687 5.370817 32 H 2.099126 2.151191 6.384454 9.622248 1.080776 33 H 3.231719 2.148383 6.122014 12.215027 3.147494 34 H 3.256636 5.001712 1.932128 8.131684 4.376157 35 H 5.106186 6.103913 3.316632 10.931523 6.142492 36 H 6.946018 8.964516 3.347758 7.718091 8.253390 37 H 6.884471 9.092561 4.065601 5.634829 8.101367 38 H 8.045818 10.285341 5.828031 3.490533 9.100193 39 H 6.616806 8.665506 4.887768 3.492553 7.480246 40 H 5.157941 7.224870 2.525040 5.646193 6.245116 41 H 4.131898 4.405736 4.940077 10.687235 4.474664 42 H 7.034147 6.032919 8.284962 14.889201 6.972259 43 H 6.659078 5.958081 7.441030 14.659780 6.880323 44 H 3.261388 3.970528 4.038056 10.876868 4.124672 45 H 2.518841 4.195170 2.735906 9.114862 3.753246 46 H 5.642727 6.904588 3.002776 9.652461 6.638825 47 H 6.654695 7.874647 3.486454 10.575479 7.730471 48 H 6.076217 6.861475 4.185257 11.332474 6.939966 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344139 1.553576 0.000000 14 C 4.760922 2.549599 1.563920 0.000000 15 C 5.838111 3.921388 2.560053 1.535504 0.000000 16 C 5.441889 2.967684 2.521309 1.506432 2.487558 17 C 7.219132 4.774125 4.810561 3.917157 4.684456 18 C 6.664602 4.354488 4.256949 3.669094 4.360125 19 C 10.323192 8.892333 8.891052 8.910289 9.277687 20 C 7.366887 5.317993 5.262200 4.931703 5.495520 21 C 8.335782 6.337851 6.492791 6.137817 6.787512 22 C 9.205794 7.409689 7.555103 7.334364 7.902859 23 C 9.208418 7.603568 7.589346 7.528758 7.942996 24 C 8.340564 6.779598 6.571221 6.589636 6.879496 25 C 7.376972 5.594112 5.323395 5.230153 5.568424 26 C 3.218087 2.512295 1.526220 2.538056 3.003952 27 C 3.601031 3.567168 2.532942 3.629290 3.682728 28 C 4.234327 4.702005 3.806366 4.779167 4.685955 29 C 4.540732 5.063727 4.350783 5.133809 5.127440 30 C 4.237503 4.383104 3.849032 4.427692 4.660386 31 C 3.580609 3.107863 2.563036 3.125064 3.626201 32 H 3.131379 4.460437 5.201304 6.634658 7.614214 33 H 1.080495 2.855931 3.535363 4.813832 5.836654 34 H 4.362769 2.652001 1.924586 2.492026 3.080483 35 H 4.876549 2.751085 2.166613 1.092192 2.154731 36 H 8.143436 5.732200 5.869591 4.953866 5.684395 37 H 8.574653 6.486680 6.781535 6.303515 7.067464 38 H 10.033845 8.262104 8.511555 8.263916 8.883457 39 H 8.593377 7.243030 6.916146 7.065046 7.216664 40 H 6.843723 5.128213 4.620129 4.608413 4.789550 41 H 3.903682 3.806592 2.724853 3.871195 3.833395 42 H 5.364316 6.108258 5.433627 6.185566 6.095511 43 H 4.894680 5.066192 4.698286 5.102183 5.373557 44 H 2.736702 1.090445 2.190115 2.809575 4.228209 45 H 3.309675 1.090355 2.180551 2.760718 4.197408 46 H 6.018550 4.219268 2.780657 2.169152 1.091988 47 H 6.795588 4.715985 3.511016 2.171886 1.092397 48 H 5.800445 4.242655 2.824544 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613940 5.702600 0.000000 20 C 3.596535 2.537557 1.474721 4.227963 0.000000 21 C 4.717019 3.034929 2.503582 3.719741 1.400147 22 C 5.972974 4.411733 3.775514 2.453606 2.420844 23 C 6.316621 5.202924 4.267032 1.435576 2.792387 24 C 5.538283 4.939193 3.764731 2.454094 2.420860 25 C 4.155605 3.756527 2.486783 3.720527 1.399736 26 C 3.866614 6.243159 5.749475 10.262256 6.751162 27 C 4.882603 7.241870 6.556928 10.503499 7.366944 28 C 6.138324 8.535590 7.910951 11.839786 8.748546 29 C 6.585643 8.991105 8.552278 12.884188 9.541133 30 C 5.873819 8.213025 7.955460 12.697150 9.080785 31 C 4.527278 6.847129 6.598096 11.453737 7.747830 32 H 6.805588 8.010020 7.106925 8.879764 7.184229 33 H 5.698529 7.610860 7.192364 11.229912 8.046747 34 H 2.457986 4.200506 3.180658 7.074637 3.776407 35 H 2.119984 4.266781 4.328941 9.790777 5.699078 36 H 3.489964 1.079757 2.208545 6.611134 2.939755 37 H 4.822915 2.753660 2.729096 4.584932 2.160947 38 H 6.859833 5.077515 4.648856 2.674877 3.403760 39 H 6.179781 5.875614 4.633397 2.675719 3.403880 40 H 3.777961 4.022717 2.686193 4.594126 2.150691 41 H 4.904759 7.145192 6.286113 9.746339 6.909145 42 H 7.650919 10.058959 9.630192 13.903076 10.613130 43 H 6.517102 8.771334 8.654329 13.588160 9.854687 44 H 3.358004 5.096927 4.952276 9.789556 6.060322 45 H 2.577467 3.928631 3.507259 8.031032 4.422278 46 H 2.771913 4.807077 4.203479 8.591475 5.103859 47 H 2.697659 4.501503 4.416750 9.467760 5.611399 48 H 3.440311 5.716753 5.412942 10.250631 6.539033 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414115 2.788948 2.407747 1.386148 0.000000 26 C 8.007172 9.044267 9.000873 7.907705 6.705036 27 C 8.681504 9.584445 9.342077 8.136496 7.060648 28 C 10.064713 10.967865 10.702904 9.477284 8.425720 29 C 10.819703 11.822529 11.684544 10.514483 9.381466 30 C 10.294106 11.397361 11.421889 10.345926 9.123449 31 C 8.937360 10.064948 10.149448 9.123978 7.869207 32 H 7.940786 8.373486 8.098459 7.350813 6.863510 33 H 9.044874 10.002139 10.062803 9.176558 8.129831 34 H 5.095201 5.981309 5.821106 4.711811 3.530245 35 H 6.793317 8.061532 8.386162 7.534951 6.162571 36 H 2.942465 4.261710 5.272136 5.280890 4.280830 37 H 1.084442 2.133521 3.385784 3.873019 3.401674 38 H 2.147062 1.083879 2.157191 3.407919 3.872800 39 H 3.872793 3.408039 2.156643 1.083982 2.147729 40 H 3.395353 3.872501 3.390967 2.142658 1.083569 41 H 8.242440 9.030468 8.656138 7.397819 6.423776 42 H 11.897769 12.889485 12.723572 11.533910 10.422766 43 H 11.020893 12.176313 12.284287 11.254753 9.999568 44 H 6.997655 8.150092 8.470719 7.718430 6.494131 45 H 5.340694 6.428764 6.725044 6.024378 4.851030 46 H 6.462618 7.449620 7.320007 6.160083 4.928674 47 H 6.816838 7.974092 8.116814 7.144021 5.827844 48 H 7.844587 8.946729 8.938835 7.825339 6.543203 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824977 2.428798 1.385003 0.000000 30 C 2.442929 2.786011 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384265 32 H 5.566415 5.501251 6.282271 7.050932 7.102930 33 H 3.044386 3.530762 3.905710 3.892710 3.446236 34 H 3.196980 3.608849 4.993295 5.876873 5.635208 35 H 2.757771 4.039479 4.998046 5.054796 4.098655 36 H 7.296733 8.317005 9.605652 10.030713 9.208104 37 H 8.305034 9.119993 10.488692 11.129198 10.479294 38 H 10.015543 10.600492 11.984743 12.809222 12.338334 39 H 8.135326 8.179816 9.467749 10.597846 10.570834 40 H 5.900559 6.141434 7.484878 8.489640 8.322670 41 H 2.145857 1.081632 2.146140 3.402919 3.867538 42 H 3.907951 3.404623 2.147425 1.083162 2.162386 43 H 3.410005 3.868920 3.377562 2.162369 1.083405 44 H 2.750545 3.990091 4.925252 4.984159 4.056002 45 H 3.461278 4.469458 5.690259 6.121082 5.430050 46 H 3.332356 3.678575 4.771549 5.477322 5.249566 47 H 4.010739 4.743411 5.667723 5.991379 5.427307 48 H 2.669092 3.205880 3.957435 4.272422 3.877684 31 32 33 34 35 31 C 0.000000 32 H 6.408599 0.000000 33 H 2.985897 4.162235 0.000000 34 H 4.435168 5.011884 4.928266 0.000000 35 H 2.823034 7.125895 4.723211 3.494275 0.000000 36 H 7.844622 8.822994 8.540565 5.240503 5.211913 37 H 9.100541 8.398305 9.217903 5.625558 6.805888 38 H 10.991362 9.119313 10.834672 7.001979 8.928473 39 H 9.425174 7.399458 9.455251 4.997869 8.072676 40 H 7.126317 6.512063 7.556033 2.755428 5.623752 41 H 3.366937 5.159988 4.110351 3.168630 4.522090 42 H 3.386794 7.810664 4.654798 6.930186 6.062213 43 H 2.135496 7.896021 3.966642 6.556834 4.571277 44 H 2.819319 5.160293 2.701172 3.632102 2.565205 45 H 4.112950 4.601910 3.798862 2.537834 3.069281 46 H 4.259630 7.385603 6.174201 2.651911 3.061316 47 H 4.434060 8.584039 6.759037 3.894300 2.513396 48 H 3.078378 7.834927 5.639223 3.746415 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726988 2.457854 0.000000 39 H 6.291325 4.956957 4.302713 0.000000 40 H 4.746926 4.297680 4.956360 2.472533 0.000000 41 H 8.220925 8.792477 10.068823 7.338617 5.459844 42 H 11.094667 12.212280 13.880658 11.576583 9.511271 43 H 9.717277 11.122294 13.085463 11.532135 9.240412 44 H 5.987162 7.000660 8.946450 8.243125 6.076039 45 H 4.834299 5.445644 7.240916 6.599257 4.560238 46 H 5.818008 6.900180 8.476751 6.381301 4.041045 47 H 5.393528 7.007565 8.908209 7.554994 5.156803 48 H 6.714586 8.126163 9.937378 8.086570 5.700657 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472715 5.981023 4.535947 0.000000 45 H 4.538769 7.176210 6.086187 1.772237 0.000000 46 H 3.518017 6.437437 6.084159 4.762084 4.409436 47 H 4.912107 6.911112 6.007991 4.909432 4.851857 48 H 3.563567 5.173883 4.576202 4.425158 4.755297 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774409 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729799 0.0655357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5126560634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4702015610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000020 0.000015 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3672 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000131 0.000000244 0.000000358 2 9 0.000000705 0.000001607 0.000001285 3 9 -0.000001042 -0.000000250 -0.000000467 4 8 0.000000774 -0.000000060 -0.000000826 5 7 0.000001694 0.000000135 -0.000000778 6 7 0.000002501 -0.000001428 0.000001784 7 7 0.000001158 -0.000002050 -0.000000536 8 7 -0.000000994 0.000000081 -0.000000535 9 7 -0.000002504 -0.000001197 -0.000004338 10 6 0.000001277 -0.000001421 -0.000001254 11 6 0.000002432 0.000001128 -0.000000042 12 6 -0.000000145 -0.000000103 0.000000027 13 6 -0.000000516 -0.000000492 0.000000341 14 6 -0.000001188 0.000001167 0.000001192 15 6 -0.000001633 0.000001070 0.000000306 16 6 0.000000310 0.000001362 0.000001180 17 6 0.000000890 0.000002200 0.000000427 18 6 -0.000000055 -0.000000852 0.000000643 19 6 0.000001816 -0.000004629 0.000000731 20 6 -0.000000422 0.000000036 -0.000000709 21 6 0.000000432 -0.000000905 -0.000000113 22 6 -0.000000272 -0.000000776 -0.000000089 23 6 0.000000119 -0.000001427 -0.000001079 24 6 -0.000000246 -0.000001698 -0.000002303 25 6 0.000000064 -0.000000880 -0.000000219 26 6 -0.000000561 0.000001020 0.000000598 27 6 -0.000000002 0.000000085 -0.000000763 28 6 -0.000001403 0.000000396 -0.000000103 29 6 -0.000000611 0.000000802 0.000000792 30 6 -0.000000076 0.000001787 -0.000000038 31 6 -0.000000885 0.000000906 0.000001207 32 1 0.000001653 -0.000002246 -0.000000590 33 1 0.000001736 -0.000000156 0.000001150 34 1 -0.000000389 -0.000000252 0.000000348 35 1 -0.000000170 0.000001609 0.000000890 36 1 -0.000000086 0.000001247 0.000001123 37 1 0.000000775 -0.000000295 0.000000371 38 1 0.000000637 -0.000001280 -0.000000614 39 1 -0.000001012 -0.000002139 -0.000001660 40 1 -0.000000770 -0.000001201 -0.000000824 41 1 -0.000001060 -0.000000519 -0.000000409 42 1 -0.000000861 0.000001019 0.000000337 43 1 0.000000041 0.000001884 0.000001188 44 1 0.000001310 0.000001211 0.000000826 45 1 0.000001445 0.000000525 0.000000314 46 1 -0.000001704 0.000000828 0.000000171 47 1 -0.000001527 0.000002110 0.000000354 48 1 -0.000001766 0.000001791 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004629 RMS 0.000001193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003839 RMS 0.000000437 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 7.09D-11 DEPred=-1.36D-11 R=-5.21D+00 Trust test=-5.21D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00014 0.00179 0.00307 0.00341 Eigenvalues --- 0.00454 0.00594 0.00761 0.00854 0.00952 Eigenvalues --- 0.01356 0.01431 0.01653 0.01864 0.01918 Eigenvalues --- 0.01945 0.02083 0.02134 0.02148 0.02157 Eigenvalues --- 0.02178 0.02202 0.02217 0.02233 0.02249 Eigenvalues --- 0.02296 0.02357 0.02397 0.02467 0.02512 Eigenvalues --- 0.02701 0.02872 0.03378 0.03423 0.04143 Eigenvalues --- 0.04431 0.04544 0.04670 0.05144 0.05260 Eigenvalues --- 0.05348 0.05439 0.05676 0.06022 0.06385 Eigenvalues --- 0.06862 0.07823 0.08335 0.08640 0.09998 Eigenvalues --- 0.11054 0.12399 0.13369 0.13641 0.13863 Eigenvalues --- 0.14687 0.15341 0.15607 0.15672 0.15812 Eigenvalues --- 0.15917 0.15935 0.16009 0.16372 0.17243 Eigenvalues --- 0.17586 0.18091 0.19162 0.20264 0.20379 Eigenvalues --- 0.21023 0.21326 0.21823 0.22150 0.22212 Eigenvalues --- 0.22491 0.22602 0.23106 0.23205 0.24365 Eigenvalues --- 0.24626 0.24924 0.25175 0.25557 0.26044 Eigenvalues --- 0.26819 0.28018 0.28878 0.29638 0.30218 Eigenvalues --- 0.31202 0.31603 0.33255 0.33981 0.34443 Eigenvalues --- 0.34533 0.34625 0.34829 0.34994 0.35205 Eigenvalues --- 0.35334 0.35373 0.35496 0.35546 0.35592 Eigenvalues --- 0.35691 0.35905 0.36031 0.36407 0.37494 Eigenvalues --- 0.37724 0.38019 0.39368 0.40270 0.41356 Eigenvalues --- 0.41862 0.42118 0.42928 0.43677 0.44213 Eigenvalues --- 0.45461 0.45542 0.45834 0.46207 0.47024 Eigenvalues --- 0.47544 0.48006 0.48443 0.49215 0.50209 Eigenvalues --- 0.50997 0.51822 0.52463 0.54133 0.59097 Eigenvalues --- 0.60572 0.64198 1.25459 Eigenvalue 1 is 2.79D-06 Eigenvector: D16 D15 D14 D13 D12 1 0.30423 0.29669 0.28899 0.28352 0.17043 D9 D47 D46 D5 D68 1 -0.15983 -0.14751 -0.14458 -0.14275 0.14032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-8.65986217D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05753 0.39381 0.07327 0.00174 0.47365 Iteration 1 RMS(Cart)= 0.00013020 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 3.27610 0.00000 0.00000 0.00003 0.00003 3.27613 R2 3.24694 0.00000 0.00000 0.00002 0.00002 3.24696 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 0.00000 2.65314 R6 1.84047 0.00000 0.00000 -0.00002 -0.00002 1.84045 R7 2.55542 0.00000 0.00000 0.00001 0.00002 2.55543 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54073 R9 2.73486 0.00000 0.00000 -0.00003 -0.00003 2.73483 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 -0.00002 -0.00002 2.56897 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 -0.00002 -0.00002 2.46182 R14 2.60710 0.00000 0.00000 0.00002 0.00002 2.60712 R15 2.19164 0.00000 0.00000 -0.00001 -0.00001 2.19162 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00002 0.00002 2.04185 R18 2.93583 0.00000 0.00000 0.00001 0.00001 2.93585 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00005 -0.00005 2.95533 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90170 R24 2.84674 0.00000 0.00000 0.00002 0.00002 2.84676 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06396 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00001 -0.00001 2.58131 R30 2.04044 0.00000 0.00000 -0.00001 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78683 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00000 0.00002 0.00002 2.64591 R34 2.64512 0.00000 0.00000 0.00002 0.00002 2.64514 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00001 0.00001 2.61796 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61587 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11195 0.00000 0.00000 0.00002 0.00002 2.11197 A5 2.25651 0.00000 0.00000 -0.00001 -0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00002 0.00002 1.78809 A7 1.78562 0.00000 0.00000 0.00002 0.00002 1.78564 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95794 A9 2.00928 0.00000 0.00000 -0.00002 -0.00002 2.00926 A10 2.12266 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15123 0.00000 0.00000 0.00003 0.00003 2.15126 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 -0.00001 -0.00002 2.14432 A14 2.20985 0.00000 0.00000 0.00001 0.00002 2.20986 A15 1.95457 0.00000 0.00000 0.00002 0.00001 1.95458 A16 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A17 1.85947 0.00000 0.00000 0.00005 0.00005 1.85952 A18 1.93091 0.00000 0.00000 -0.00003 -0.00002 1.93089 A19 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91783 A20 1.89739 0.00000 0.00000 -0.00003 -0.00003 1.89735 A21 1.91400 0.00000 0.00000 0.00001 0.00001 1.91400 A22 1.92940 0.00000 0.00000 0.00000 0.00001 1.92941 A23 1.86923 0.00000 0.00000 -0.00002 -0.00002 1.86921 A24 1.91527 0.00000 0.00000 -0.00002 -0.00002 1.91526 A25 1.90794 0.00000 -0.00001 0.00002 0.00001 1.90795 A26 1.92741 0.00000 0.00000 0.00002 0.00002 1.92743 A27 1.94381 0.00000 0.00000 -0.00001 -0.00001 1.94380 A28 1.92671 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 -0.00002 -0.00002 1.91492 A31 1.90248 0.00000 0.00000 0.00003 0.00003 1.90250 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 -0.00003 -0.00004 1.92238 A34 1.92577 0.00000 0.00000 0.00001 0.00001 1.92578 A35 1.92865 0.00000 0.00000 0.00002 0.00001 1.92866 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00001 0.00001 1.89104 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 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0.00004 0.00001 0.94796 D31 3.07049 0.00000 -0.00002 0.00004 0.00001 3.07050 D32 -1.09647 0.00000 -0.00003 0.00005 0.00003 -1.09645 D33 3.07294 0.00000 -0.00003 0.00006 0.00002 3.07297 D34 -1.08770 0.00000 -0.00002 0.00005 0.00003 -1.08767 D35 1.02852 0.00000 -0.00003 0.00007 0.00004 1.02856 D36 -1.11501 0.00000 -0.00003 -0.00002 -0.00004 -1.11505 D37 1.00753 0.00000 -0.00002 -0.00002 -0.00004 1.00749 D38 3.12375 0.00000 -0.00002 0.00000 -0.00002 3.12373 D39 -1.04019 0.00000 -0.00002 -0.00006 -0.00008 -1.04028 D40 1.09156 0.00000 -0.00002 -0.00009 -0.00011 1.09145 D41 -3.12859 0.00000 -0.00002 -0.00009 -0.00011 -3.12870 D42 3.12971 0.00000 -0.00003 -0.00006 -0.00009 3.12962 D43 -1.02172 0.00000 -0.00002 -0.00009 -0.00011 -1.02184 D44 1.04131 0.00000 -0.00002 -0.00009 -0.00011 1.04120 D45 1.02525 0.00000 -0.00002 -0.00008 -0.00010 1.02515 D46 -3.12618 0.00000 -0.00002 -0.00011 -0.00012 -3.12631 D47 -1.06315 0.00000 -0.00002 -0.00011 -0.00012 -1.06327 D48 -0.02974 0.00000 0.00000 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0.00011 1.36109 D67 0.30907 0.00000 0.00005 -0.00002 0.00003 0.30910 D68 -2.84769 0.00000 0.00003 0.00010 0.00013 -2.84756 D69 -0.01466 0.00000 0.00001 0.00004 0.00006 -0.01460 D70 3.13784 0.00000 0.00001 0.00002 0.00002 3.13787 D71 3.10412 0.00000 0.00000 0.00007 0.00008 3.10419 D72 -0.02657 0.00000 0.00000 0.00004 0.00004 -0.02653 D73 2.83217 0.00000 0.00002 0.00001 0.00003 2.83220 D74 -0.30740 0.00000 0.00002 -0.00001 0.00000 -0.30740 D75 -0.32083 0.00000 0.00003 0.00004 0.00006 -0.32076 D76 2.82278 0.00000 0.00002 0.00002 0.00004 2.82282 D77 3.13210 0.00000 0.00000 -0.00003 -0.00004 3.13206 D78 -0.02834 0.00000 0.00000 -0.00001 -0.00001 -0.02835 D79 -0.01150 0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11125 0.00000 0.00000 0.00001 0.00002 3.11126 D81 -3.13574 0.00000 0.00001 0.00001 0.00002 -3.13572 D82 -0.00036 0.00000 0.00000 0.00006 0.00005 -0.00031 D83 0.00783 0.00000 0.00000 -0.00001 -0.00001 0.00782 D84 -3.13998 0.00000 -0.00001 0.00003 0.00003 -3.13995 D85 0.00728 0.00000 0.00000 0.00003 0.00002 0.00730 D86 3.13913 0.00000 0.00000 0.00002 0.00002 3.13915 D87 -3.11571 0.00000 -0.00001 0.00000 0.00000 -3.11571 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00001 -0.00004 -0.00003 3.13833 D90 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D91 0.00649 0.00000 0.00000 -0.00003 -0.00003 0.00646 D92 -3.13118 0.00000 0.00000 -0.00001 -0.00002 -3.13120 D93 3.14122 0.00000 0.00000 0.00002 0.00001 3.14123 D94 0.00261 0.00000 0.00000 -0.00001 -0.00001 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14027 0.00000 0.00000 -0.00002 -0.00002 3.14025 D97 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 D98 -3.13538 0.00000 0.00001 -0.00003 -0.00002 -3.13540 D99 3.13858 0.00000 -0.00001 0.00004 0.00003 3.13862 D100 0.00323 0.00000 0.00000 -0.00001 0.00000 0.00322 D101 -3.10929 0.00000 0.00000 -0.00004 -0.00004 -3.10933 D102 0.02669 0.00000 0.00000 -0.00005 -0.00004 0.02664 D103 0.00159 0.00000 0.00000 -0.00003 -0.00002 0.00156 D104 3.13757 0.00000 0.00000 -0.00003 -0.00003 3.13754 D105 -0.02270 0.00000 0.00000 0.00004 0.00004 -0.02266 D106 3.10818 0.00000 0.00000 0.00006 0.00005 3.10823 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00192 0.00000 0.00000 0.00004 0.00004 -0.00188 D109 3.13944 0.00000 0.00000 0.00001 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13616 0.00000 0.00000 -0.00001 -0.00001 -3.13616 D113 -3.14057 0.00000 0.00000 0.00002 0.00002 -3.14055 D114 0.00030 0.00000 0.00000 0.00002 0.00002 0.00032 D115 -0.00092 0.00000 0.00000 0.00003 0.00003 -0.00089 D116 3.13996 0.00000 0.00000 0.00003 0.00003 3.13999 D117 0.00062 0.00000 0.00000 -0.00002 -0.00002 0.00060 D118 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14118 D119 -3.14025 0.00000 0.00000 -0.00002 -0.00002 -3.14026 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 -0.00001 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 D123 -0.00870 0.00000 0.00000 -0.00002 -0.00002 -0.00872 D124 -3.13977 0.00000 0.00000 -0.00003 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-2.218178D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992650 7.927639 6.675725 2 9 0 -2.010745 10.811411 2.836096 3 9 0 2.407384 9.474689 -0.003997 4 8 0 1.072855 8.393806 4.466428 5 7 0 1.118705 11.166313 5.086230 6 7 0 2.148037 10.902723 5.922681 7 7 0 2.708227 12.540789 4.467668 8 7 0 -0.510874 7.358506 6.485671 9 7 0 3.788417 4.283055 11.980738 10 6 0 3.072212 11.751485 5.512936 11 6 0 1.473135 12.138133 4.227386 12 6 0 -0.104836 10.395563 5.143764 13 6 0 -0.064969 9.168906 4.191218 14 6 0 -1.365043 8.318406 4.370719 15 6 0 -1.372503 7.102888 3.432499 16 6 0 -1.498553 7.858733 5.799091 17 6 0 -2.208911 7.236742 8.039794 18 6 0 -0.890529 7.008258 7.764952 19 6 0 2.997361 4.745824 11.270025 20 6 0 0.110116 6.430791 8.681502 21 6 0 -0.108026 6.400855 10.064238 22 6 0 0.832925 5.846085 10.916720 23 6 0 2.017534 5.318077 10.390627 24 6 0 2.251350 5.350640 9.011651 25 6 0 1.301018 5.904203 8.167940 26 6 0 0.060053 9.653248 2.749287 27 6 0 1.185387 9.327985 1.994150 28 6 0 1.309446 9.803244 0.698785 29 6 0 0.347841 10.603518 0.104545 30 6 0 -0.780485 10.934329 0.846604 31 6 0 -0.902817 10.458264 2.140654 32 1 0 4.040991 11.807524 5.988755 33 1 0 0.809027 12.516486 3.463648 34 1 0 0.910233 7.951843 5.318928 35 1 0 -2.220262 8.955336 4.134461 36 1 0 -2.757224 7.023322 8.945153 37 1 0 -1.011088 6.828716 10.485465 38 1 0 0.658541 5.828308 11.986334 39 1 0 3.170287 4.942072 8.607115 40 1 0 1.476070 5.925985 7.098827 41 1 0 1.959845 8.709083 2.426703 42 1 0 0.479715 10.957934 -0.910462 43 1 0 -1.564756 11.557253 0.433505 44 1 0 -0.944902 11.045855 4.897851 45 1 0 -0.212375 10.060381 6.175734 46 1 0 -0.492082 6.482752 3.613442 47 1 0 -2.268040 6.499972 3.599326 48 1 0 -1.364406 7.425075 2.388848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901329 0.000000 3 F 8.727681 5.419670 0.000000 4 O 4.650444 4.243983 4.788944 0.000000 5 N 5.469803 3.870725 5.516584 2.841311 0.000000 6 N 5.987058 5.179847 6.101808 3.093760 1.352278 7 N 7.658765 5.284078 5.430218 4.457793 2.190522 8 N 2.553281 5.243241 7.423629 2.767198 4.371883 9 N 9.349279 12.644136 13.133704 8.985399 10.101527 10 C 7.263362 5.821140 6.005193 4.045567 2.083434 11 C 6.608015 3.979108 5.086390 3.773242 1.344495 12 C 4.095976 3.021713 5.801612 2.419250 1.447211 13 C 4.035447 2.884480 4.879125 1.403982 2.488326 14 C 2.848658 2.997845 5.891208 2.440941 3.845976 15 C 3.718010 3.810012 5.632272 2.952161 5.045033 16 C 1.733655 4.214260 7.179379 2.945239 4.277650 17 C 1.718217 6.316329 9.540502 4.987758 5.936169 18 C 2.539801 6.325542 8.792957 4.081039 5.338726 19 C 8.192177 11.532720 12.239846 7.956156 9.109959 20 C 3.986333 7.606356 9.485813 4.748383 6.030622 21 C 4.704694 8.678674 10.823359 6.058202 6.999645 22 C 6.078975 9.901384 11.614980 6.939360 7.898172 23 C 6.761084 10.172252 11.201680 6.741562 7.946471 24 C 6.292615 9.280246 9.915344 5.595423 7.107311 25 C 4.975599 7.967248 8.986266 4.466696 6.100818 26 C 5.264374 2.374254 3.622488 2.358079 2.978491 27 C 6.429160 3.622801 2.346783 2.645281 3.597896 28 C 7.599324 4.075312 1.344366 4.029594 4.598262 29 C 7.842169 3.614903 2.351117 4.943127 5.072293 30 C 6.921886 2.342377 3.607850 4.795024 4.651362 31 C 5.598065 1.354938 4.065019 3.684358 3.642018 32 H 8.062105 6.896014 6.635049 4.772922 3.124974 33 H 6.769616 3.354432 4.881786 4.251078 2.133457 34 H 4.132066 4.782646 5.735334 0.973927 3.229617 35 H 2.847941 2.274789 6.229901 3.357103 4.116186 36 H 2.454286 7.226855 10.619307 6.050348 6.861377 37 H 4.432645 8.681821 11.345305 6.559049 7.245861 38 H 6.777975 10.755615 12.653955 7.956281 8.735988 39 H 7.115171 9.726093 9.761039 5.784373 7.439543 40 H 4.914783 7.361804 7.994421 3.630737 5.624882 41 H 6.572065 4.511427 2.587421 2.246470 3.717334 42 H 8.876387 4.501173 2.595689 5.986445 6.034239 43 H 7.360590 2.554922 4.506260 5.764448 5.385317 44 H 4.132479 2.332770 6.142841 3.360184 2.075686 45 H 3.539563 3.866699 6.737599 2.711275 2.044964 46 H 4.209289 4.652730 5.517649 2.613186 5.167154 47 H 3.468071 4.386026 6.610028 3.937010 5.954465 48 H 4.613139 3.476357 4.914573 3.345896 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261446 0.000000 8 N 4.466345 6.425809 0.000000 9 N 9.122001 11.216203 7.624831 0.000000 10 C 1.319996 1.359438 5.751782 9.905698 0.000000 11 C 2.203578 1.321106 5.646325 11.277289 2.087866 12 C 2.437081 3.601726 3.345041 9.963151 3.473968 13 C 3.301739 4.374545 2.956501 9.969791 4.273004 14 C 4.629148 5.867662 2.474680 10.037659 5.725376 15 C 5.747517 6.877114 3.182704 10.375883 6.759672 16 C 4.751712 6.433610 1.302740 8.885397 6.010599 17 C 6.074914 8.066676 2.305093 7.760364 7.393117 18 C 5.271973 7.377807 1.379627 6.862369 6.578229 19 C 8.198954 10.349741 6.482581 1.159758 9.068019 20 C 5.635813 7.863756 2.463322 5.387729 6.864664 21 C 6.519902 8.772210 3.726328 4.831182 7.710869 22 C 7.227692 9.482937 4.871078 3.508579 8.311982 23 C 7.153170 9.366220 5.079850 2.595332 8.142049 24 C 6.354371 8.517909 4.247585 3.509670 7.340684 25 C 5.544712 7.727648 2.868445 4.832463 6.661598 26 C 3.998911 4.278265 4.421806 11.311912 4.594938 27 C 4.340490 4.331217 5.189404 11.487341 4.670687 28 C 5.403812 4.863664 6.540517 12.802353 5.484436 29 C 6.097618 5.325532 7.210151 13.886316 6.163662 30 C 5.860358 5.278630 6.682686 13.750754 6.106200 31 C 4.879445 4.774049 5.351756 12.528692 5.370807 32 H 2.099120 2.151196 6.384369 9.622125 1.080776 33 H 3.231721 2.148397 6.122052 12.215030 3.147510 34 H 3.256435 5.001586 1.932067 8.131645 4.375966 35 H 5.106083 6.103812 3.316635 10.931537 6.142388 36 H 6.945983 8.964457 3.347759 7.718112 8.253361 37 H 6.884519 9.092578 4.065617 5.634844 8.101422 38 H 8.045879 10.285376 5.828063 3.490553 9.100259 39 H 6.616686 8.665392 4.887803 3.492524 7.480085 40 H 5.157788 7.224739 2.525079 5.646168 6.244932 41 H 4.131505 4.405404 4.940014 10.687047 4.474193 42 H 7.034074 6.032908 8.284923 14.889075 6.972145 43 H 6.659151 5.958204 7.441026 14.659775 6.880394 44 H 3.261447 3.970547 4.038082 10.876905 4.124737 45 H 2.518952 4.195215 2.735927 9.114927 3.753351 46 H 5.642602 6.904455 3.002832 9.652615 6.638661 47 H 6.654617 7.874562 3.486503 10.575606 7.730367 48 H 6.076122 6.861368 4.185321 11.332617 6.939836 11 12 13 14 15 11 C 0.000000 12 C 2.523151 0.000000 13 C 3.344156 1.553583 0.000000 14 C 4.760894 2.549569 1.563894 0.000000 15 C 5.838081 3.921366 2.560025 1.535511 0.000000 16 C 5.441916 2.967727 2.521303 1.506443 2.487558 17 C 7.219110 4.774126 4.810539 3.917171 4.684513 18 C 6.664600 4.354512 4.256939 3.669124 4.360207 19 C 10.323191 8.892371 8.891064 8.910350 9.277838 20 C 7.366866 5.318008 5.262184 4.931737 5.495626 21 C 8.335782 6.337884 6.492790 6.137854 6.787615 22 C 9.205809 7.409735 7.555113 7.334410 7.902976 23 C 9.208425 7.603611 7.589360 7.528818 7.943139 24 C 8.340556 6.779632 6.571230 6.589703 6.879653 25 C 7.376956 5.594139 5.323394 5.230215 5.568570 26 C 3.218110 2.512317 1.526231 2.538059 3.003886 27 C 3.600983 3.567137 2.532944 3.629328 3.682758 28 C 4.234328 4.702007 3.806375 4.779198 4.685932 29 C 4.540832 5.063782 4.350796 5.133805 5.127306 30 C 4.237645 4.383190 3.849042 4.427657 4.660180 31 C 3.580720 3.107953 2.563054 3.125033 3.626019 32 H 3.131391 4.460440 5.201188 6.634545 7.614064 33 H 1.080503 2.855915 3.535466 4.813858 5.836701 34 H 4.362723 2.651946 1.924576 2.492057 3.080620 35 H 4.876476 2.750995 2.166592 1.092198 2.154763 36 H 8.143375 5.732167 5.869554 4.953873 5.684465 37 H 8.574662 6.486714 6.781532 6.303537 7.067540 38 H 10.033879 8.262163 8.511574 8.263962 8.883568 39 H 8.593349 7.243052 6.916151 7.065118 7.216836 40 H 6.843681 5.128223 4.620123 4.608490 4.789722 41 H 3.903553 3.806513 2.724852 3.871267 3.833540 42 H 5.364442 6.108323 5.433640 6.185557 6.095359 43 H 4.894868 5.066303 4.698294 5.102124 5.373294 44 H 2.736694 1.090442 2.190103 2.809513 4.228130 45 H 3.309691 1.090355 2.180541 2.760652 4.197380 46 H 6.018500 4.219234 2.780589 2.169137 1.091995 47 H 6.795565 4.715969 3.510992 2.171900 1.092394 48 H 5.800412 4.242626 2.824539 2.173902 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431509 0.000000 18 C 2.226570 1.365970 0.000000 19 C 7.735281 6.613949 5.702616 0.000000 20 C 3.596544 2.537564 1.474727 4.227972 0.000000 21 C 4.717039 3.034929 2.503590 3.719742 1.400158 22 C 5.972996 4.411734 3.775524 2.453605 2.420854 23 C 6.316646 5.202935 4.267049 1.435574 2.792398 24 C 5.538308 4.939212 3.764752 2.454096 2.420869 25 C 4.155627 3.756553 2.486808 3.720531 1.399746 26 C 3.866631 6.243169 5.749476 10.262239 6.751141 27 C 4.882603 7.241849 6.556883 10.503395 7.366859 28 C 6.138330 8.535584 7.910914 11.839665 8.748463 29 C 6.585656 8.991126 8.552269 12.884117 9.541088 30 C 5.873843 8.213071 7.955482 12.697142 9.080785 31 C 4.527319 6.847185 6.598138 11.453766 7.747855 32 H 6.805547 8.009999 7.106878 8.879673 7.184144 33 H 5.698585 7.610832 7.192377 11.229938 8.046748 34 H 2.457941 4.200421 3.180586 7.074617 3.776332 35 H 2.119998 4.266770 4.328946 9.790804 5.699085 36 H 3.489968 1.079755 2.208541 6.611147 2.939769 37 H 4.822931 2.753647 2.729095 4.584935 2.160954 38 H 6.859858 5.077513 4.648866 2.674873 3.403773 39 H 6.179804 5.875639 4.633420 2.675726 3.403889 40 H 3.777991 4.022759 2.686230 4.594126 2.150702 41 H 4.904753 7.145146 6.286043 9.746189 6.909024 42 H 7.650927 10.058980 9.630178 13.902990 10.613077 43 H 6.517126 8.771396 8.654366 13.588180 9.854707 44 H 3.358051 5.096947 4.952314 9.789608 6.060354 45 H 2.577473 3.928590 3.507273 8.031110 4.422307 46 H 2.771890 4.807141 4.203565 8.591647 5.103977 47 H 2.697648 4.501564 4.416824 9.467898 5.611499 48 H 3.440321 5.716804 5.413020 10.250790 6.539136 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407685 1.399595 0.000000 24 C 2.788826 2.426248 1.399037 0.000000 25 C 2.414129 2.788957 2.407753 1.386150 0.000000 26 C 8.007173 9.044268 9.000862 7.907681 6.705008 27 C 8.681436 9.584368 9.341984 8.136392 7.060548 28 C 10.064651 10.967788 10.702800 9.477163 8.425608 29 C 10.819689 11.822504 11.684488 10.514401 9.381389 30 C 10.294142 11.397393 11.421891 10.345898 9.123420 31 C 8.937418 10.065005 10.149484 9.123990 7.869215 32 H 7.940779 8.373487 8.098382 7.350651 6.863345 33 H 9.044872 10.002155 10.062834 9.176600 8.129865 34 H 5.095133 5.981260 5.821080 4.711799 3.530214 35 H 6.793318 8.061540 8.386190 7.534994 6.162612 36 H 2.942459 4.261706 5.272151 5.280919 4.280867 37 H 1.084443 2.133525 3.385790 3.873026 3.401688 38 H 2.147065 1.083882 2.157192 3.407924 3.872811 39 H 3.872802 3.408046 2.156649 1.083984 2.147728 40 H 3.395368 3.872509 3.390970 2.142656 1.083568 41 H 8.242326 9.030343 8.656000 7.397679 6.423644 42 H 11.897750 12.889453 12.723502 11.533810 10.422674 43 H 11.020958 12.176375 12.284315 11.254746 9.999556 44 H 6.997710 8.150158 8.470777 7.718475 6.494169 45 H 5.340738 6.428833 6.725123 6.024453 4.851089 46 H 6.462738 7.449756 7.320170 6.160257 4.928832 47 H 6.816932 7.974196 8.116945 7.144166 5.827980 48 H 7.844688 8.946847 8.938983 7.825502 6.543351 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405835 1.385364 0.000000 29 C 2.824978 2.428802 1.385007 0.000000 30 C 2.442924 2.786011 2.380969 1.390398 0.000000 31 C 1.394849 2.378990 2.720688 2.393948 1.384258 32 H 5.566231 5.500860 6.281900 7.050739 7.102874 33 H 3.044569 3.530950 3.905965 3.893034 3.446547 34 H 3.196974 3.608826 4.993274 5.876858 5.635196 35 H 2.757830 4.039585 4.998165 5.054887 4.098704 36 H 7.296733 8.316977 9.605642 10.030732 9.208147 37 H 8.305045 9.119938 10.488651 11.129210 10.479355 38 H 10.015557 10.600426 11.984680 12.809218 12.338389 39 H 8.135286 8.179692 9.467598 10.597729 10.570774 40 H 5.900517 6.141322 7.484748 8.489535 8.322611 41 H 2.145860 1.081631 2.146138 3.402919 3.867537 42 H 3.907952 3.404627 2.147426 1.083162 2.162393 43 H 3.409998 3.868920 3.377567 2.162372 1.083405 44 H 2.750566 3.990074 4.925274 4.984238 4.056115 45 H 3.461287 4.469428 5.690257 6.121125 5.430116 46 H 3.332216 3.678499 4.771414 5.477092 5.249296 47 H 4.010702 4.743459 5.667728 5.991278 5.427137 48 H 2.669037 3.205979 3.957459 4.272275 3.877415 31 32 33 34 35 31 C 0.000000 32 H 6.408558 0.000000 33 H 2.986134 4.162257 0.000000 34 H 4.435169 5.011646 4.928313 0.000000 35 H 2.823069 7.125776 4.723174 3.494275 0.000000 36 H 7.844671 8.822959 8.540486 5.240410 5.211887 37 H 9.100616 8.398359 9.217888 5.625477 6.805870 38 H 10.991439 9.119372 10.834692 7.001932 8.928478 39 H 9.425161 7.399214 9.455292 4.997873 8.072728 40 H 7.126299 6.511803 7.556069 2.755415 5.623816 41 H 3.366941 5.159430 4.110468 3.168606 4.522209 42 H 3.386795 7.810486 4.655144 6.930169 6.062304 43 H 2.135485 7.896065 3.966956 6.556822 4.571295 44 H 2.819426 5.160363 2.701104 3.632044 2.565069 45 H 4.113014 4.602020 3.798832 2.537774 3.069126 46 H 4.259402 7.385395 6.174242 2.652056 3.061330 47 H 4.433918 8.583900 6.759081 3.894403 2.513456 48 H 3.078133 7.834763 5.639279 3.746576 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.336541 0.000000 38 H 4.726974 2.457861 0.000000 39 H 6.291364 4.956966 4.302720 0.000000 40 H 4.746983 4.297696 4.956371 2.472526 0.000000 41 H 8.220871 8.792375 10.068704 7.338462 5.459709 42 H 11.094688 12.212293 13.880648 11.576444 9.511149 43 H 9.717338 11.122388 13.085553 11.532092 9.240364 44 H 5.987148 7.000720 8.946531 8.243154 6.076058 45 H 4.834219 5.445676 7.240995 6.599326 4.560283 46 H 5.818096 6.900273 8.476883 6.381489 4.041228 47 H 5.393613 7.007632 8.908305 7.555157 5.156969 48 H 6.714647 8.126234 9.937490 8.086753 5.700831 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950527 2.518987 0.000000 44 H 4.472653 5.981117 4.536091 0.000000 45 H 4.538697 7.176264 6.086275 1.772213 0.000000 46 H 3.518074 6.437185 6.083847 4.762002 4.409423 47 H 4.912252 6.910989 6.007755 4.909369 4.851819 48 H 3.563812 5.173715 4.575850 4.425056 4.755262 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774416 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320452 0.0729808 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5140810229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4716264290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000184 -0.000030 -0.000002 Rot= 1.000000 0.000000 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3661 3659. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 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 0.000007142 0.000001074 0.000002364 2 9 0.000000222 0.000001963 0.000002571 3 9 -0.000001552 0.000000130 -0.000000823 4 8 0.000003148 0.000003895 -0.000006350 5 7 0.000021948 0.000005154 -0.000002340 6 7 -0.000003131 -0.000006753 0.000004703 7 7 0.000001745 0.000008095 -0.000011768 8 7 0.000004862 -0.000007075 0.000008087 9 7 0.000006655 -0.000006830 0.000006226 10 6 -0.000011124 -0.000008809 0.000004837 11 6 -0.000004947 0.000002430 0.000002317 12 6 -0.000007351 -0.000007190 0.000000009 13 6 0.000010309 0.000009417 -0.000003573 14 6 -0.000008947 -0.000011366 0.000000735 15 6 0.000002887 0.000000977 0.000003891 16 6 -0.000011470 0.000012600 -0.000001295 17 6 -0.000005243 0.000001788 -0.000002367 18 6 0.000008490 0.000003707 -0.000004531 19 6 -0.000005531 -0.000000554 -0.000010802 20 6 0.000001308 -0.000003525 0.000003869 21 6 0.000001052 -0.000002807 -0.000008768 22 6 0.000000906 -0.000000068 -0.000000029 23 6 -0.000003492 0.000000428 -0.000002084 24 6 0.000000480 -0.000000573 -0.000001710 25 6 -0.000006527 0.000005059 0.000004510 26 6 -0.000001170 0.000000580 0.000004380 27 6 -0.000000662 0.000002660 -0.000003937 28 6 -0.000005598 0.000001099 0.000001588 29 6 0.000001682 -0.000000813 0.000003027 30 6 0.000001702 0.000002543 -0.000006753 31 6 0.000000651 -0.000001414 0.000007174 32 1 0.000002611 -0.000001777 -0.000002537 33 1 0.000007614 -0.000003071 0.000002881 34 1 -0.000001059 -0.000006396 0.000005805 35 1 0.000001948 -0.000003667 0.000001258 36 1 -0.000000911 -0.000001770 0.000002029 37 1 0.000001639 -0.000000439 0.000000622 38 1 0.000000900 -0.000000589 -0.000002165 39 1 -0.000002478 -0.000002474 -0.000000701 40 1 -0.000001899 -0.000002117 -0.000002034 41 1 -0.000001278 -0.000001597 -0.000000019 42 1 -0.000001170 0.000001741 0.000000999 43 1 0.000000267 0.000002568 0.000000569 44 1 0.000001104 0.000005872 -0.000001474 45 1 0.000005123 0.000001750 0.000002336 46 1 -0.000005302 0.000002368 -0.000001908 47 1 -0.000003220 0.000001875 0.000000478 48 1 -0.000002334 0.000001903 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021948 RMS 0.000004858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013676 RMS 0.000002724 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 5.84D-09 DEPred=-2.22D-10 R=-2.63D+01 Trust test=-2.63D+01 RLast= 8.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00002 0.00015 0.00188 0.00334 0.00366 Eigenvalues --- 0.00434 0.00668 0.00750 0.00887 0.01078 Eigenvalues --- 0.01356 0.01503 0.01708 0.01883 0.01900 Eigenvalues --- 0.02001 0.02067 0.02140 0.02151 0.02164 Eigenvalues --- 0.02178 0.02207 0.02230 0.02238 0.02249 Eigenvalues --- 0.02273 0.02346 0.02390 0.02459 0.02487 Eigenvalues --- 0.02672 0.03171 0.03366 0.03463 0.04154 Eigenvalues --- 0.04301 0.04576 0.04673 0.04839 0.05271 Eigenvalues --- 0.05401 0.05446 0.05618 0.05912 0.06505 Eigenvalues --- 0.06794 0.07867 0.08219 0.08714 0.10193 Eigenvalues --- 0.10981 0.12604 0.12907 0.13460 0.14440 Eigenvalues --- 0.14720 0.15308 0.15654 0.15670 0.15745 Eigenvalues --- 0.15906 0.15943 0.15991 0.16526 0.16797 Eigenvalues --- 0.17504 0.18210 0.19037 0.20102 0.20514 Eigenvalues --- 0.21261 0.21523 0.21851 0.22081 0.22263 Eigenvalues --- 0.22552 0.22887 0.23130 0.23239 0.24525 Eigenvalues --- 0.24581 0.24916 0.25046 0.25745 0.26432 Eigenvalues --- 0.27147 0.27632 0.28454 0.28907 0.30752 Eigenvalues --- 0.31760 0.32094 0.33553 0.34260 0.34483 Eigenvalues --- 0.34578 0.34694 0.34849 0.35086 0.35218 Eigenvalues --- 0.35347 0.35484 0.35512 0.35558 0.35594 Eigenvalues --- 0.35901 0.35940 0.36077 0.36476 0.36735 Eigenvalues --- 0.37502 0.38437 0.39239 0.39375 0.40802 Eigenvalues --- 0.41688 0.42710 0.42945 0.43804 0.44287 Eigenvalues --- 0.45577 0.45598 0.46003 0.46599 0.47048 Eigenvalues --- 0.47331 0.48187 0.48845 0.49035 0.49775 Eigenvalues --- 0.51155 0.51940 0.52413 0.54331 0.59346 Eigenvalues --- 0.60163 0.64279 1.26119 Eigenvalue 1 is 2.43D-05 Eigenvector: D19 D76 D18 D75 D74 1 -0.30764 0.30202 -0.29602 0.29566 0.25946 D16 D73 D15 D17 D14 1 -0.25770 0.25310 -0.24608 -0.24429 -0.19436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-3.55299162D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00553 0.08083 0.64632 0.26878 -0.00146 Iteration 1 RMS(Cart)= 0.00010639 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 3.27613 0.00000 -0.00003 0.00001 -0.00002 3.27611 R2 3.24696 0.00000 -0.00002 0.00000 -0.00002 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84045 0.00001 0.00002 0.00000 0.00002 1.84047 R7 2.55543 -0.00001 -0.00001 0.00000 -0.00001 2.55542 R8 2.54073 0.00000 -0.00001 0.00001 0.00000 2.54072 R9 2.73483 0.00000 0.00003 0.00000 0.00003 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56897 0.00001 0.00002 -0.00001 0.00002 2.56898 R12 2.49653 -0.00001 0.00000 0.00001 0.00000 2.49653 R13 2.46182 0.00001 0.00002 -0.00002 0.00000 2.46183 R14 2.60712 -0.00001 -0.00002 0.00000 -0.00002 2.60710 R15 2.19162 0.00001 0.00001 0.00000 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04185 -0.00001 -0.00002 0.00001 -0.00001 2.04184 R18 2.93585 0.00000 -0.00001 0.00000 -0.00001 2.93583 R19 2.06064 0.00000 0.00001 0.00000 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 0.00001 0.00005 0.00000 0.00005 2.95538 R22 2.88416 0.00000 -0.00002 0.00000 -0.00002 2.88414 R23 2.90170 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84676 0.00000 -0.00002 0.00000 -0.00002 2.84675 R25 2.06396 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06357 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00001 0.00000 0.00001 2.58132 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04045 R31 2.78683 -0.00001 -0.00001 0.00000 -0.00002 2.78681 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64591 -0.00001 -0.00002 0.00000 -0.00002 2.64590 R34 2.64514 -0.00001 -0.00002 0.00001 -0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00001 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 -0.00001 0.00000 0.00000 2.61728 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61587 0.00001 0.00001 0.00000 0.00002 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00001 0.00001 1.56316 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91278 0.00001 0.00002 0.00001 0.00003 1.91281 A4 2.11197 -0.00001 -0.00002 0.00000 -0.00002 2.11195 A5 2.25651 0.00000 0.00001 -0.00001 0.00000 2.25651 A6 1.78809 -0.00001 -0.00002 -0.00002 -0.00004 1.78805 A7 1.78564 -0.00001 -0.00002 -0.00001 -0.00003 1.78561 A8 1.95794 0.00000 -0.00001 0.00001 0.00000 1.95793 A9 2.00926 0.00001 0.00002 0.00002 0.00004 2.00930 A10 2.12264 0.00000 0.00001 -0.00001 0.00000 2.12264 A11 2.15126 -0.00001 -0.00003 -0.00001 -0.00003 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14432 0.00000 0.00001 0.00000 0.00001 2.14433 A14 2.20986 0.00000 -0.00001 0.00001 -0.00001 2.20985 A15 1.95458 0.00000 -0.00002 0.00000 -0.00001 1.95457 A16 1.90155 0.00000 -0.00002 0.00000 -0.00002 1.90153 A17 1.85952 0.00000 -0.00005 -0.00001 -0.00005 1.85946 A18 1.93089 0.00000 0.00003 -0.00001 0.00002 1.93091 A19 1.91783 0.00000 0.00002 0.00001 0.00004 1.91787 A20 1.89735 0.00000 0.00003 0.00000 0.00003 1.89738 A21 1.91400 0.00000 -0.00001 0.00001 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 -0.00001 1.92940 A23 1.86921 0.00000 0.00002 -0.00001 0.00001 1.86922 A24 1.91526 0.00000 0.00002 0.00000 0.00002 1.91528 A25 1.90795 0.00000 -0.00002 -0.00001 -0.00003 1.90792 A26 1.92743 0.00000 -0.00002 0.00002 0.00000 1.92743 A27 1.94380 0.00000 0.00001 0.00000 0.00001 1.94380 A28 1.92671 0.00000 0.00000 0.00001 0.00001 1.92673 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91492 0.00000 0.00002 0.00001 0.00002 1.91494 A31 1.90250 0.00000 -0.00003 -0.00001 -0.00004 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92238 0.00000 0.00003 0.00001 0.00004 1.92242 A34 1.92578 0.00000 -0.00001 0.00000 -0.00001 1.92577 A35 1.92866 0.00000 -0.00002 -0.00001 -0.00002 1.92864 A36 1.89887 0.00000 0.00000 0.00000 0.00001 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89104 0.00000 -0.00001 0.00000 -0.00001 1.89102 A39 1.98467 0.00000 0.00000 -0.00001 0.00000 1.98467 A40 2.14564 0.00000 0.00002 -0.00001 0.00001 2.14565 A41 2.15279 0.00000 -0.00003 0.00002 0.00000 2.15278 A42 1.92599 0.00000 -0.00001 -0.00001 -0.00002 1.92597 A43 2.11007 0.00000 0.00001 0.00001 0.00002 2.11009 A44 2.24691 0.00000 -0.00001 0.00000 -0.00001 2.24691 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08172 0.00000 0.00000 -0.00001 -0.00001 2.08172 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20848 A48 2.11347 0.00000 0.00001 0.00001 0.00002 2.11350 A49 2.09045 0.00000 -0.00002 -0.00001 -0.00003 2.09042 A50 2.07927 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10006 0.00000 0.00001 0.00000 0.00001 2.10007 A53 2.07659 0.00000 -0.00001 0.00000 0.00000 2.07659 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00001 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00001 0.00001 2.09188 A58 2.09324 0.00000 0.00000 -0.00001 -0.00001 2.09323 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A66 2.09899 0.00000 0.00001 -0.00001 0.00000 2.09899 A67 2.13986 0.00000 -0.00001 0.00001 0.00000 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08863 0.00000 -0.00001 0.00001 0.00000 2.08862 A71 2.10146 0.00000 0.00001 -0.00001 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 -0.00001 2.07595 A74 2.13794 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11890 A78 2.08153 0.00000 -0.00001 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08313 0.00000 0.00001 0.00000 0.00001 2.08314 A81 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14123 0.00000 -0.00004 0.00000 -0.00003 3.14120 A85 3.14225 0.00000 -0.00001 -0.00001 -0.00001 3.14224 D1 0.00014 0.00000 -0.00001 -0.00003 -0.00004 0.00010 D2 3.12798 0.00000 -0.00011 -0.00001 -0.00013 3.12785 D3 0.00810 0.00000 0.00003 0.00003 0.00006 0.00816 D4 -3.11277 0.00000 0.00005 -0.00001 0.00004 -3.11273 D5 1.25617 0.00000 0.00011 -0.00001 0.00010 1.25627 D6 -0.85786 0.00000 0.00009 -0.00002 0.00008 -0.85778 D7 -2.95847 0.00000 0.00010 -0.00003 0.00007 -2.95840 D8 0.00533 0.00000 -0.00002 -0.00001 -0.00002 0.00531 D9 3.08601 0.00000 0.00013 0.00001 0.00014 3.08615 D10 -0.00649 0.00000 0.00003 0.00001 0.00004 -0.00646 D11 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1.36109 0.00000 -0.00008 0.00005 -0.00003 1.36106 D67 0.30910 0.00000 0.00001 0.00002 0.00003 0.30914 D68 -2.84756 0.00000 -0.00010 0.00004 -0.00006 -2.84762 D69 -0.01460 0.00000 -0.00004 -0.00002 -0.00006 -0.01466 D70 3.13787 0.00000 -0.00002 -0.00002 -0.00003 3.13783 D71 3.10419 0.00000 -0.00007 0.00003 -0.00004 3.10415 D72 -0.02653 0.00000 -0.00004 0.00003 -0.00002 -0.02654 D73 2.83220 0.00000 -0.00002 -0.00009 -0.00011 2.83209 D74 -0.30740 0.00000 0.00000 -0.00009 -0.00009 -0.30749 D75 -0.32076 0.00000 -0.00005 -0.00009 -0.00014 -0.32090 D76 2.82282 0.00000 -0.00003 -0.00009 -0.00012 2.82271 D77 3.13206 0.00000 0.00003 0.00000 0.00003 3.13210 D78 -0.02835 0.00000 0.00001 0.00000 0.00001 -0.02834 D79 -0.01151 0.00000 0.00001 0.00000 0.00001 -0.01150 D80 3.11126 0.00000 -0.00001 0.00000 -0.00001 3.11125 D81 -3.13572 0.00000 -0.00001 -0.00001 -0.00002 -3.13574 D82 -0.00031 0.00000 -0.00006 0.00001 -0.00004 -0.00035 D83 0.00782 0.00000 0.00001 0.00000 0.00001 0.00783 D84 -3.13995 0.00000 -0.00003 0.00001 -0.00002 -3.13997 D85 0.00730 0.00000 -0.00003 0.00001 -0.00002 0.00728 D86 3.13915 0.00000 -0.00002 0.00000 -0.00002 3.13913 D87 -3.11571 0.00000 0.00000 0.00001 0.00000 -3.11571 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13833 0.00000 0.00004 0.00000 0.00004 3.13837 D90 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D91 0.00646 0.00000 0.00003 0.00001 0.00005 0.00650 D92 -3.13120 0.00000 0.00001 0.00001 0.00002 -3.13118 D93 3.14123 0.00000 -0.00002 -0.00001 -0.00003 3.14121 D94 0.00260 0.00000 0.00000 -0.00002 -0.00001 0.00259 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14025 0.00000 0.00002 -0.00001 0.00001 3.14027 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D98 -3.13540 0.00000 0.00003 -0.00001 0.00002 -3.13539 D99 3.13862 0.00000 -0.00004 0.00001 -0.00003 3.13859 D100 0.00322 0.00000 0.00001 0.00000 0.00000 0.00322 D101 -3.10933 0.00000 0.00004 0.00002 0.00006 -3.10927 D102 0.02664 0.00000 0.00005 0.00001 0.00006 0.02670 D103 0.00156 0.00000 0.00002 -0.00001 0.00001 0.00158 D104 3.13754 0.00000 0.00003 -0.00002 0.00001 3.13755 D105 -0.02266 0.00000 -0.00004 -0.00001 -0.00006 -0.02271 D106 3.10823 0.00000 -0.00005 -0.00001 -0.00006 3.10817 D107 -3.13277 0.00000 -0.00003 0.00002 -0.00001 -3.13278 D108 -0.00188 0.00000 -0.00004 0.00003 -0.00001 -0.00189 D109 3.13944 0.00000 0.00000 0.00000 -0.00001 3.13944 D110 -0.00023 0.00000 0.00001 -0.00001 0.00000 -0.00023 D111 0.00351 0.00000 -0.00001 0.00000 0.00000 0.00351 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14055 0.00000 -0.00002 0.00001 -0.00001 -3.14056 D114 0.00032 0.00000 -0.00002 0.00001 0.00000 0.00032 D115 -0.00089 0.00000 -0.00003 0.00002 -0.00002 -0.00090 D116 3.13999 0.00000 -0.00003 0.00002 -0.00001 3.13998 D117 0.00060 0.00000 0.00002 0.00000 0.00002 0.00062 D118 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 D119 -3.14026 0.00000 0.00002 -0.00001 0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00001 0.00032 D121 3.13188 0.00000 0.00001 -0.00001 -0.00001 3.13187 D122 0.00080 0.00000 0.00002 -0.00002 0.00000 0.00080 D123 -0.00872 0.00000 0.00002 -0.00002 0.00000 -0.00872 D124 -3.13980 0.00000 0.00003 -0.00003 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-5.944854D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992641 7.927591 6.675700 2 9 0 -2.010703 10.811502 2.836193 3 9 0 2.407250 9.474685 -0.004117 4 8 0 1.072917 8.393809 4.466374 5 7 0 1.118790 11.166275 5.086155 6 7 0 2.148017 10.902783 5.922759 7 7 0 2.708295 12.540815 4.467690 8 7 0 -0.510858 7.358518 6.485719 9 7 0 3.788408 4.283097 11.980751 10 6 0 3.072177 11.751580 5.513057 11 6 0 1.473245 12.138080 4.227308 12 6 0 -0.104790 10.395555 5.143703 13 6 0 -0.064934 9.168883 4.191187 14 6 0 -1.365002 8.318331 4.370728 15 6 0 -1.372446 7.102792 3.432548 16 6 0 -1.498527 7.858737 5.799114 17 6 0 -2.208968 7.236629 8.039762 18 6 0 -0.890554 7.008231 7.764966 19 6 0 2.997356 4.745857 11.270017 20 6 0 0.110071 6.430779 8.681533 21 6 0 -0.108035 6.400905 10.064267 22 6 0 0.832941 5.846172 10.916744 23 6 0 2.017519 5.318122 10.390638 24 6 0 2.251296 5.350622 9.011657 25 6 0 1.300948 5.904163 8.167959 26 6 0 0.060030 9.653229 2.749263 27 6 0 1.185316 9.327940 1.994063 28 6 0 1.309356 9.803261 0.698725 29 6 0 0.347784 10.603629 0.104561 30 6 0 -0.780501 10.934457 0.846665 31 6 0 -0.902817 10.458326 2.140704 32 1 0 4.040906 11.807702 5.988966 33 1 0 0.809219 12.516325 3.463454 34 1 0 0.910302 7.951782 5.318852 35 1 0 -2.220233 8.955213 4.134421 36 1 0 -2.757309 7.023121 8.945089 37 1 0 -1.011076 6.828800 10.485507 38 1 0 0.658594 5.828460 11.986363 39 1 0 3.170206 4.942009 8.607111 40 1 0 1.475952 5.925888 7.098833 41 1 0 1.959752 8.708968 2.426554 42 1 0 0.479648 10.958104 -0.910428 43 1 0 -1.564747 11.557447 0.433619 44 1 0 -0.944824 11.045887 4.897766 45 1 0 -0.212295 10.060433 6.175695 46 1 0 -0.492034 6.482650 3.613477 47 1 0 -2.267993 6.499889 3.599389 48 1 0 -1.364369 7.424972 2.388895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901322 0.000000 3 F 8.727673 5.419663 0.000000 4 O 4.650511 4.243988 4.788947 0.000000 5 N 5.469881 3.870649 5.516563 2.841267 0.000000 6 N 5.987074 5.179785 6.102009 3.093840 1.352272 7 N 7.658839 5.284056 5.430362 4.457816 2.190522 8 N 2.553269 5.243250 7.423711 2.767296 4.371904 9 N 9.349253 12.644077 13.133820 8.985417 10.101507 10 C 7.263378 5.821084 6.005463 4.045641 2.083398 11 C 6.608099 3.979058 5.086353 3.773192 1.344493 12 C 4.096041 3.021609 5.801585 2.419246 1.447228 13 C 4.035478 2.884479 4.879117 1.403984 2.488322 14 C 2.848646 2.997937 5.891206 2.440961 3.846017 15 C 3.717978 3.810189 5.632286 2.952172 5.045054 16 C 1.733644 4.214266 7.179406 2.945306 4.277671 17 C 1.718208 6.316340 9.540563 4.987879 5.936319 18 C 2.539782 6.325536 8.793040 4.081147 5.338804 19 C 8.192145 11.532653 12.239940 7.956166 9.109935 20 C 3.986306 7.606340 9.485932 4.748487 6.030686 21 C 4.704690 8.678627 10.823453 6.058278 6.999675 22 C 6.078967 9.901319 11.615066 6.939404 7.898163 23 C 6.761050 10.172188 11.201778 6.741590 7.946454 24 C 6.292562 9.280204 9.915462 5.595459 7.107316 25 C 4.975541 7.967229 8.986398 4.466774 6.100862 26 C 5.264365 2.374255 3.622488 2.358081 2.978480 27 C 6.429155 3.622800 2.346780 2.645289 3.597907 28 C 7.599313 4.075305 1.344366 4.029595 4.598225 29 C 7.842161 3.614898 2.351111 4.943130 5.072209 30 C 6.921883 2.342379 3.607841 4.795032 4.651271 31 C 5.598051 1.354936 4.065015 3.684357 3.641946 32 H 8.062112 6.895967 6.635423 4.773040 3.124941 33 H 6.769723 3.354376 4.881528 4.250943 2.133455 34 H 4.132141 4.782662 5.735336 0.973936 3.229641 35 H 2.847934 2.274885 6.229842 3.357112 4.116269 36 H 2.454297 7.226884 10.619374 6.050480 6.861577 37 H 4.432670 8.681771 11.345389 6.559134 7.245896 38 H 6.777979 10.755531 12.654025 7.956313 8.735955 39 H 7.115106 9.726061 9.761173 5.784398 7.439551 40 H 4.914691 7.361799 7.994571 3.630829 5.624952 41 H 6.572062 4.511427 2.587419 2.246479 3.717399 42 H 8.876381 4.501168 2.595684 5.986449 6.034140 43 H 7.360592 2.554931 4.506248 5.764459 5.385210 44 H 4.132599 2.332620 6.142762 3.360192 2.075690 45 H 3.539682 3.866607 6.737595 2.711307 2.044938 46 H 4.209287 4.652900 5.517708 2.613242 5.167192 47 H 3.468017 4.386191 6.610035 3.937039 5.954489 48 H 4.613090 3.476551 4.914564 3.345882 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261479 0.000000 8 N 4.466358 6.425853 0.000000 9 N 9.121973 11.216178 7.624780 0.000000 10 C 1.319994 1.359447 5.751800 9.905669 0.000000 11 C 2.203595 1.321109 5.646352 11.277260 2.087850 12 C 2.437077 3.601747 3.345070 9.963149 3.473952 13 C 3.301803 4.374606 2.956543 9.969777 4.273071 14 C 4.629200 5.867753 2.474669 10.037588 5.725441 15 C 5.747585 6.877213 3.182701 10.375782 6.759765 16 C 4.751714 6.433654 1.302742 8.885354 6.010607 17 C 6.075006 8.066819 2.305099 7.760364 7.393207 18 C 5.272018 7.377888 1.379617 6.862352 6.578275 19 C 8.198919 10.349714 6.482520 1.159764 9.067984 20 C 5.635856 7.863828 2.463301 5.387721 6.864710 21 C 6.519875 8.772223 3.726298 4.831179 7.710836 22 C 7.227630 9.482906 4.871034 3.508575 8.311911 23 C 7.153139 9.366204 5.079793 2.595339 8.142019 24 C 6.354403 8.517943 4.247529 3.509678 7.340729 25 C 5.544785 7.727727 2.868401 4.832462 6.661685 26 C 3.999018 4.278370 4.421845 11.311918 4.595070 27 C 4.340688 4.331380 5.189471 11.487404 4.670931 28 C 5.403965 4.863777 6.540585 12.802423 5.484641 29 C 6.097685 5.325561 7.210215 13.886357 6.163761 30 C 5.860371 5.278626 6.682737 13.750759 6.106229 31 C 4.879453 4.774071 5.351784 12.528669 5.370833 32 H 2.099117 2.151183 6.384400 9.622106 1.080775 33 H 3.231731 2.148390 6.122064 12.214989 3.147490 34 H 3.256539 5.001648 1.932159 8.131645 4.376058 35 H 5.106152 6.103933 3.316625 10.931483 6.142468 36 H 6.946112 8.964646 3.347765 7.718120 8.253489 37 H 6.884466 9.092577 4.065602 5.634839 8.101356 38 H 8.045770 10.285302 5.828016 3.490546 9.100133 39 H 6.616755 8.665450 4.887745 3.492532 7.480177 40 H 5.157935 7.224876 2.525025 5.646179 6.245102 41 H 4.131793 4.405633 4.940087 10.687141 4.474537 42 H 7.034128 6.032909 8.284993 14.889127 6.972229 43 H 6.659118 5.958156 7.441075 14.659764 6.880367 44 H 3.261404 3.970523 4.038144 10.876924 4.124668 45 H 2.518849 4.195167 2.735982 9.114927 3.753242 46 H 5.642714 6.904575 3.002878 9.652538 6.638798 47 H 6.654673 7.874654 3.486499 10.575509 7.730447 48 H 6.076201 6.861475 4.185316 11.332528 6.939948 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344163 1.553576 0.000000 14 C 4.760955 2.549605 1.563921 0.000000 15 C 5.838127 3.921389 2.560049 1.535504 0.000000 16 C 5.441946 2.967746 2.521329 1.506433 2.487566 17 C 7.219260 4.774258 4.810615 3.917163 4.684453 18 C 6.664677 4.354585 4.256990 3.669103 4.360161 19 C 10.323159 8.892363 8.891041 8.910270 9.277727 20 C 7.366929 5.318069 5.262229 4.931706 5.495571 21 C 8.335809 6.337917 6.492814 6.137823 6.787568 22 C 9.205795 7.409739 7.555112 7.334361 7.902912 23 C 9.208403 7.603607 7.589345 7.528745 7.943042 24 C 8.340559 6.779642 6.571223 6.589622 6.879539 25 C 7.377000 5.594178 5.323415 5.230149 5.568470 26 C 3.218117 2.512281 1.526221 2.538074 3.003930 27 C 3.600996 3.567128 2.532938 3.629321 3.682753 28 C 4.234281 4.701963 3.806363 4.779207 4.685978 29 C 4.540732 5.063702 4.350787 5.133849 5.127431 30 C 4.237549 4.383096 3.849040 4.427729 4.660349 31 C 3.580665 3.107859 2.563043 3.125092 3.626158 32 H 3.131369 4.460428 5.201279 6.634625 7.614186 33 H 1.080497 2.855926 3.535408 4.813890 5.836691 34 H 4.362735 2.652002 1.924590 2.492048 3.080562 35 H 4.876581 2.751061 2.166608 1.092191 2.154723 36 H 8.143577 5.732338 5.869647 4.953873 5.684391 37 H 8.574692 6.486752 6.781566 6.303529 7.067523 38 H 10.033837 8.262149 8.511562 8.263915 8.883512 39 H 8.593357 7.243063 6.916139 7.065026 7.216701 40 H 6.843755 5.128274 4.620146 4.608401 4.789584 41 H 3.903616 3.806548 2.724850 3.871227 3.833454 42 H 5.364318 6.108235 5.433632 6.185608 6.095500 43 H 4.894753 5.066198 4.698297 5.102215 5.373501 44 H 2.736687 1.090447 2.190115 2.809605 4.228205 45 H 3.309664 1.090354 2.180562 2.760717 4.197433 46 H 6.018554 4.219286 2.780649 2.169153 1.091987 47 H 6.795612 4.715991 3.511015 2.171886 1.092398 48 H 5.800449 4.242626 2.824538 2.173880 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431512 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735229 6.613947 5.702592 0.000000 20 C 3.596525 2.537558 1.474719 4.227958 0.000000 21 C 4.717020 3.034958 2.503590 3.719741 1.400149 22 C 5.972965 4.411757 3.775516 2.453607 2.420842 23 C 6.316597 5.202929 4.267026 1.435575 2.792383 24 C 5.538253 4.939185 3.764721 2.454086 2.420861 25 C 4.155581 3.756516 2.486775 3.720515 1.399740 26 C 3.866638 6.243211 5.749513 10.262233 6.751186 27 C 4.882621 7.241907 6.556951 10.503442 7.366950 28 C 6.138351 8.535633 7.910978 11.839717 8.748551 29 C 6.585684 8.991167 8.552320 12.884143 9.541155 30 C 5.873871 8.213105 7.955517 12.697135 9.080825 31 C 4.527328 6.847207 6.598154 11.453733 7.747872 32 H 6.805563 8.010081 7.106926 8.879648 7.184197 33 H 5.698608 7.610995 7.192450 11.229895 8.046803 34 H 2.458001 4.200553 3.180699 7.074611 3.776433 35 H 2.119982 4.266773 4.328931 9.790743 5.699063 36 H 3.489978 1.079759 2.208548 6.611156 2.939761 37 H 4.822930 2.753712 2.729114 4.584936 2.160952 38 H 6.859828 5.077549 4.648861 2.674881 3.403757 39 H 6.179743 5.875600 4.633384 2.675709 3.403880 40 H 3.777923 4.022689 2.686178 4.594118 2.150694 41 H 4.904768 7.145216 6.286128 9.746266 6.909141 42 H 7.650961 10.059023 9.630234 13.903025 10.613151 43 H 6.517160 8.771425 8.654395 13.588159 9.854736 44 H 3.358115 5.097121 4.952418 9.789624 6.060438 45 H 2.577532 3.928780 3.507386 8.031107 4.422389 46 H 2.771940 4.807114 4.203559 8.591559 5.103960 47 H 2.697654 4.501465 4.416762 9.467791 5.611431 48 H 3.440312 5.716741 5.412977 10.250690 6.539090 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399589 0.000000 24 C 2.788822 2.426244 1.399034 0.000000 25 C 2.414119 2.788945 2.407741 1.386144 0.000000 26 C 8.007193 9.044270 9.000862 7.907695 6.705046 27 C 8.681502 9.584421 9.342037 8.136460 7.060638 28 C 10.064711 10.967837 10.702857 9.477240 8.425705 29 C 10.819723 11.822525 11.684519 10.514457 9.381465 30 C 10.294148 11.397383 11.421889 10.345921 9.123466 31 C 8.937404 10.064974 10.149456 9.123982 7.869230 32 H 7.940734 8.373404 8.098362 7.350731 6.863465 33 H 9.044914 10.002153 10.062803 9.176570 8.129874 34 H 5.095214 5.981303 5.821092 4.711805 3.530264 35 H 6.793302 8.061509 8.386133 7.534924 6.162553 36 H 2.942509 4.261751 5.272154 5.280890 4.280823 37 H 1.084445 2.133524 3.385785 3.873024 3.401682 38 H 2.147060 1.083879 2.157188 3.407918 3.872797 39 H 3.872796 3.408038 2.156644 1.083982 2.147724 40 H 3.395358 3.872501 3.390966 2.142658 1.083572 41 H 8.242425 9.030429 8.656085 7.397774 6.423759 42 H 11.897788 12.889479 12.723542 11.533878 10.422762 43 H 11.020949 12.176350 12.284300 11.254759 9.999592 44 H 6.997771 8.150189 8.470797 7.718505 6.494226 45 H 5.340787 6.428846 6.725126 6.024473 4.851144 46 H 6.462726 7.449723 7.320101 6.160170 4.928766 47 H 6.816881 7.974135 8.116850 7.144049 5.827870 48 H 7.844644 8.946787 8.938897 7.825404 6.543269 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405833 1.385358 0.000000 29 C 2.824980 2.428799 1.385005 0.000000 30 C 2.442932 2.786010 2.380964 1.390393 0.000000 31 C 1.394847 2.378986 2.720684 2.393950 1.384268 32 H 5.566399 5.501169 6.282181 7.050898 7.102941 33 H 3.044449 3.530772 3.905711 3.892748 3.446316 34 H 3.196978 3.608831 4.993274 5.876865 5.635212 35 H 2.757804 4.039532 4.998118 5.054874 4.098728 36 H 7.296788 8.317045 9.605699 10.030781 9.208191 37 H 8.305066 9.120003 10.488704 11.129235 10.479353 38 H 10.015545 10.600464 11.984711 12.809218 12.338357 39 H 8.135304 8.179767 9.467688 10.597800 10.570811 40 H 5.900565 6.141425 7.484862 8.489633 8.322676 41 H 2.145861 1.081631 2.146133 3.402916 3.867536 42 H 3.907956 3.404625 2.147428 1.083163 2.162386 43 H 3.410008 3.868919 3.377561 2.162365 1.083405 44 H 2.750507 3.990028 4.925179 4.984099 4.055963 45 H 3.461273 4.469442 5.690234 6.121064 5.430040 46 H 3.332298 3.678544 4.771504 5.477249 5.249481 47 H 4.010731 4.743447 5.667764 5.991394 5.427294 48 H 2.669065 3.205944 3.957492 4.272413 3.877610 31 32 33 34 35 31 C 0.000000 32 H 6.408614 0.000000 33 H 2.985983 4.162230 0.000000 34 H 4.435175 5.011772 4.928262 0.000000 35 H 2.823090 7.125861 4.723271 3.494281 0.000000 36 H 7.844707 8.823072 8.540711 5.240551 5.211906 37 H 9.100599 8.398266 9.217952 5.625576 6.805879 38 H 10.991390 9.119218 10.834676 7.001968 8.928450 39 H 9.425162 7.399361 9.455249 4.997855 8.072645 40 H 7.126330 6.512029 7.556082 2.755457 5.623730 41 H 3.366937 5.159858 4.110336 3.168606 4.522137 42 H 3.386797 7.810634 4.654837 6.930177 6.062295 43 H 2.135500 7.896066 3.966744 6.556842 4.571347 44 H 2.819288 5.160289 2.701131 3.632119 2.565206 45 H 4.112942 4.601906 3.798836 2.537875 3.069223 46 H 4.259554 7.385572 6.174221 2.652018 3.061310 47 H 4.434038 8.584007 6.759084 3.894368 2.513396 48 H 3.078289 7.834912 5.639241 3.746506 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.336659 0.000000 38 H 4.727044 2.457854 0.000000 39 H 6.291318 4.956962 4.302712 0.000000 40 H 4.746902 4.297688 4.956361 2.472532 0.000000 41 H 8.220951 8.792472 10.068778 7.338560 5.459834 42 H 11.094737 12.212319 13.880651 11.576530 9.511261 43 H 9.717378 11.122369 13.085504 11.532119 9.240421 44 H 5.987367 7.000789 8.946546 8.243181 6.076120 45 H 4.834449 5.445730 7.240987 6.599345 4.560353 46 H 5.818046 6.900291 8.476858 6.381376 4.041121 47 H 5.393488 7.007613 8.908258 7.555017 5.156812 48 H 6.714570 8.126215 9.937436 8.086637 5.700719 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950527 2.518974 0.000000 44 H 4.472655 5.980965 4.535924 0.000000 45 H 4.538756 7.176193 6.086183 1.772236 0.000000 46 H 3.518030 6.437358 6.084059 4.762094 4.409506 47 H 4.912169 6.911126 6.007957 4.909446 4.851879 48 H 3.563685 5.173872 4.576091 4.425096 4.755291 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774413 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320448 0.0729803 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5088193506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4663649969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000046 0.000016 -0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1400 614. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002899 0.000000174 -0.000000773 2 9 -0.000001430 0.000000801 0.000003651 3 9 -0.000000973 -0.000000383 -0.000000549 4 8 -0.000000218 -0.000001999 0.000002590 5 7 -0.000002788 0.000000214 -0.000001848 6 7 0.000000296 0.000004305 -0.000006667 7 7 -0.000003220 -0.000002775 0.000000877 8 7 0.000006282 -0.000003997 0.000001070 9 7 -0.000003228 -0.000001694 -0.000004475 10 6 0.000008862 -0.000002715 0.000004675 11 6 0.000000376 -0.000002416 0.000000736 12 6 0.000001042 0.000002020 0.000001176 13 6 0.000000319 -0.000000567 0.000001470 14 6 0.000001183 0.000002573 -0.000001262 15 6 -0.000003196 0.000001114 0.000000606 16 6 -0.000007053 0.000007071 -0.000000546 17 6 0.000003183 0.000003943 0.000000428 18 6 -0.000000431 0.000000201 0.000001587 19 6 0.000003589 -0.000003493 0.000002329 20 6 0.000002750 -0.000002450 -0.000000417 21 6 -0.000001915 0.000000109 -0.000002908 22 6 -0.000000977 -0.000000124 0.000001853 23 6 0.000001222 -0.000003593 -0.000001266 24 6 0.000001150 -0.000002191 -0.000002173 25 6 -0.000003366 0.000002375 -0.000002624 26 6 0.000001040 0.000001909 -0.000000426 27 6 -0.000000483 0.000000208 -0.000001047 28 6 -0.000003233 0.000001394 -0.000001847 29 6 0.000001719 -0.000000322 -0.000000013 30 6 -0.000000551 0.000000708 0.000001892 31 6 -0.000000300 0.000001251 -0.000002042 32 1 0.000003398 -0.000002349 -0.000000714 33 1 0.000003494 -0.000001328 0.000001744 34 1 -0.000000805 0.000000145 -0.000000935 35 1 -0.000001397 0.000002540 0.000000912 36 1 0.000000608 0.000000822 -0.000000459 37 1 0.000002035 -0.000000745 -0.000000525 38 1 0.000000640 -0.000001629 -0.000000449 39 1 -0.000000822 -0.000002673 -0.000001451 40 1 -0.000001110 -0.000001564 0.000001255 41 1 -0.000001142 -0.000000882 0.000000144 42 1 -0.000000780 0.000000987 0.000001396 43 1 0.000000015 0.000002338 0.000001681 44 1 0.000002032 0.000000448 0.000001271 45 1 0.000000437 -0.000001306 0.000001028 46 1 -0.000001256 0.000000534 0.000000213 47 1 -0.000000790 0.000002072 0.000000319 48 1 -0.000001309 0.000000939 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008862 RMS 0.000002272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007288 RMS 0.000001421 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -4.78D-09 DEPred=-5.94D-09 R= 8.04D-01 Trust test= 8.04D-01 RLast= 6.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00023 0.00152 0.00202 0.00234 0.00389 Eigenvalues --- 0.00560 0.00732 0.00801 0.00982 0.01267 Eigenvalues --- 0.01334 0.01483 0.01823 0.01858 0.01901 Eigenvalues --- 0.01994 0.02046 0.02117 0.02149 0.02154 Eigenvalues --- 0.02180 0.02210 0.02225 0.02239 0.02263 Eigenvalues --- 0.02292 0.02346 0.02380 0.02413 0.02496 Eigenvalues --- 0.02711 0.02827 0.03348 0.03482 0.03963 Eigenvalues --- 0.04333 0.04630 0.04706 0.04922 0.05283 Eigenvalues --- 0.05355 0.05494 0.05678 0.05821 0.06133 Eigenvalues --- 0.07027 0.07915 0.08426 0.08724 0.10344 Eigenvalues --- 0.11344 0.12554 0.13304 0.14111 0.14477 Eigenvalues --- 0.14838 0.15267 0.15513 0.15686 0.15867 Eigenvalues --- 0.15926 0.15975 0.16013 0.16534 0.17586 Eigenvalues --- 0.18057 0.18129 0.19579 0.20441 0.20773 Eigenvalues --- 0.21405 0.21627 0.21847 0.22033 0.22410 Eigenvalues --- 0.22868 0.22931 0.23239 0.24322 0.24437 Eigenvalues --- 0.24752 0.24982 0.25477 0.25665 0.26704 Eigenvalues --- 0.27367 0.28371 0.28774 0.30183 0.30732 Eigenvalues --- 0.31774 0.32138 0.33597 0.34310 0.34449 Eigenvalues --- 0.34485 0.34735 0.34910 0.35162 0.35317 Eigenvalues --- 0.35347 0.35491 0.35538 0.35576 0.35642 Eigenvalues --- 0.35744 0.35916 0.36078 0.36631 0.36998 Eigenvalues --- 0.37090 0.38362 0.39164 0.40282 0.40594 Eigenvalues --- 0.41947 0.42311 0.42805 0.43595 0.44244 Eigenvalues --- 0.45501 0.45828 0.46127 0.46660 0.47031 Eigenvalues --- 0.47483 0.48295 0.48942 0.49067 0.49526 Eigenvalues --- 0.51005 0.52436 0.52510 0.54199 0.59396 Eigenvalues --- 0.60847 0.65368 1.23164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-8.98264749D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03402 0.00856 0.11736 0.76537 0.07470 Iteration 1 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 -0.00001 0.00000 -0.00001 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 -0.00001 2.49653 R13 2.46183 0.00001 0.00002 0.00000 0.00002 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64513 0.00000 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0.00000 0.00002 -0.00870 D124 -3.13979 0.00000 0.00003 0.00000 0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.145184D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992620 7.927635 6.675695 2 9 0 -2.010701 10.811495 2.836251 3 9 0 2.407176 9.474665 -0.004181 4 8 0 1.072936 8.393808 4.466376 5 7 0 1.118793 11.166281 5.086156 6 7 0 2.148027 10.902821 5.922758 7 7 0 2.708282 12.540822 4.467664 8 7 0 -0.510839 7.358522 6.485694 9 7 0 3.788326 4.283042 11.980808 10 6 0 3.072188 11.751610 5.513044 11 6 0 1.473240 12.138066 4.227289 12 6 0 -0.104772 10.395543 5.143721 13 6 0 -0.064912 9.168885 4.191187 14 6 0 -1.364981 8.318334 4.370711 15 6 0 -1.372397 7.102774 3.432560 16 6 0 -1.498518 7.858760 5.799100 17 6 0 -2.208929 7.236699 8.039760 18 6 0 -0.890525 7.008263 7.764951 19 6 0 2.997304 4.745821 11.270057 20 6 0 0.110090 6.430794 8.681519 21 6 0 -0.108062 6.400873 10.064243 22 6 0 0.832890 5.846125 10.916739 23 6 0 2.017492 5.318098 10.390654 24 6 0 2.251313 5.350644 9.011680 25 6 0 1.300987 5.904210 8.167968 26 6 0 0.060039 9.653240 2.749266 27 6 0 1.185300 9.327936 1.994036 28 6 0 1.309304 9.803252 0.698691 29 6 0 0.347729 10.603634 0.104559 30 6 0 -0.780538 10.934468 0.846692 31 6 0 -0.902828 10.458330 2.140728 32 1 0 4.040923 11.807743 5.988940 33 1 0 0.809222 12.516276 3.463415 34 1 0 0.910303 7.951771 5.318845 35 1 0 -2.220213 8.955209 4.134381 36 1 0 -2.757268 7.023195 8.945087 37 1 0 -1.011119 6.828745 10.485465 38 1 0 0.658505 5.828375 11.986351 39 1 0 3.170234 4.942041 8.607152 40 1 0 1.476023 5.925959 7.098851 41 1 0 1.959736 8.708952 2.426512 42 1 0 0.479575 10.958120 -0.910427 43 1 0 -1.564785 11.557474 0.433672 44 1 0 -0.944818 11.045867 4.897810 45 1 0 -0.212253 10.060395 6.175709 46 1 0 -0.492002 6.482627 3.613550 47 1 0 -2.267957 6.499885 3.599372 48 1 0 -1.364261 7.424923 2.388897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901240 0.000000 3 F 8.727648 5.419668 0.000000 4 O 4.650501 4.243977 4.788980 0.000000 5 N 5.469843 3.870618 5.516614 2.841273 0.000000 6 N 5.987061 5.179757 6.102081 3.093867 1.352270 7 N 7.658797 5.284021 5.430412 4.457811 2.190518 8 N 2.553278 5.243190 7.423702 2.767274 4.371891 9 N 9.349252 12.644063 13.133944 8.985456 10.101564 10 C 7.263363 5.821065 6.005539 4.045659 2.083409 11 C 6.608050 3.979023 5.086382 3.773178 1.344490 12 C 4.095996 3.021589 5.801620 2.419243 1.447226 13 C 4.035462 2.884461 4.879123 1.403984 2.488316 14 C 2.848650 2.997895 5.891175 2.440961 3.846011 15 C 3.717990 3.810201 5.632249 2.952152 5.045047 16 C 1.733639 4.214196 7.179391 2.945302 4.277651 17 C 1.718208 6.316247 9.540540 4.987846 5.936255 18 C 2.539789 6.325461 8.793030 4.081116 5.338765 19 C 8.192148 11.532632 12.240043 7.956197 9.109980 20 C 3.986311 7.606278 9.485945 4.748466 6.030668 21 C 4.704672 8.678566 10.823483 6.058272 6.999688 22 C 6.078953 9.901273 11.615127 6.939416 7.898196 23 C 6.761052 10.172157 11.201853 6.741606 7.946484 24 C 6.292578 9.280172 9.915523 5.595463 7.107318 25 C 4.975559 7.967179 8.986425 4.466754 6.100832 26 C 5.264341 2.374255 3.622487 2.358092 2.978475 27 C 6.429136 3.622802 2.346781 2.645314 3.597936 28 C 7.599282 4.075310 1.344366 4.029623 4.598260 29 C 7.842113 3.614905 2.351110 4.943148 5.072221 30 C 6.921823 2.342385 3.607843 4.795043 4.651263 31 C 5.597997 1.354939 4.065017 3.684363 3.641935 32 H 8.062109 6.895950 6.635502 4.773060 3.124954 33 H 6.769666 3.354337 4.881503 4.250908 2.133451 34 H 4.132123 4.782632 5.735368 0.973935 3.229657 35 H 2.847946 2.274827 6.229788 3.357116 4.116270 36 H 2.454290 7.226788 10.619350 6.050446 6.861513 37 H 4.432635 8.681702 11.345409 6.559126 7.245915 38 H 6.777955 10.755486 12.654096 7.956332 8.736006 39 H 7.115130 9.726042 9.761250 5.784408 7.439555 40 H 4.914727 7.361758 7.994587 3.630796 5.624902 41 H 6.572050 4.511424 2.587429 2.246502 3.717439 42 H 8.876330 4.501173 2.595683 5.986467 6.034147 43 H 7.360523 2.554938 4.506250 5.764465 5.385187 44 H 4.132522 2.332609 6.142806 3.360191 2.075685 45 H 3.539646 3.866594 6.737620 2.711281 2.044943 46 H 4.209261 4.652929 5.517744 2.613227 5.167189 47 H 3.468050 4.386173 6.609976 3.937030 5.954482 48 H 4.613124 3.476619 4.914468 3.345831 5.238179 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466376 6.425839 0.000000 9 N 9.122062 11.216272 7.624807 0.000000 10 C 1.319993 1.359450 5.751813 9.905772 0.000000 11 C 2.203584 1.321106 5.646326 11.277326 2.087858 12 C 2.437075 3.601742 3.345038 9.963164 3.473959 13 C 3.301813 4.374585 2.956523 9.969809 4.273075 14 C 4.629217 5.867731 2.474662 10.037616 5.725450 15 C 5.747593 6.877190 3.182659 10.375765 6.759765 16 C 4.751725 6.433629 1.302751 8.885381 6.010612 17 C 6.074966 8.066756 2.305097 7.760348 7.393166 18 C 5.272006 7.377853 1.379616 6.862355 6.578261 19 C 8.198995 10.349789 6.482546 1.159762 9.068069 20 C 5.635865 7.863817 2.463307 5.387723 6.864717 21 C 6.519921 8.772255 3.726303 4.831176 7.710887 22 C 7.227698 9.482966 4.871049 3.508571 8.311987 23 C 7.153200 9.366256 5.079814 2.595338 8.142084 24 C 6.354430 8.517955 4.247548 3.509687 7.340753 25 C 5.544777 7.727700 2.868412 4.832472 6.661671 26 C 3.999025 4.278342 4.421824 11.311963 4.595070 27 C 4.340733 4.331390 5.189458 11.487485 4.670970 28 C 5.404015 4.863803 6.540568 12.802517 5.484693 29 C 6.097706 5.325560 7.210185 13.886428 6.163785 30 C 5.860370 5.278605 6.682699 13.750801 6.106231 31 C 4.879450 4.774046 5.351746 12.528698 5.370832 32 H 2.099124 2.151191 6.384424 9.622235 1.080776 33 H 3.231719 2.148382 6.122022 12.215039 3.147493 34 H 3.256588 5.001662 1.932130 8.131687 4.376098 35 H 5.106174 6.103914 3.316631 10.931519 6.142482 36 H 6.946070 8.964584 3.347761 7.718085 8.253447 37 H 6.884519 9.092618 4.065601 5.634832 8.101417 38 H 8.045859 10.285387 5.828031 3.490539 9.100235 39 H 6.616780 8.665462 4.887767 3.492545 7.480197 40 H 5.157900 7.224820 2.525039 5.646186 6.245057 41 H 4.131857 4.405661 4.940076 10.687234 4.474595 42 H 7.034145 6.032904 8.284964 14.889205 6.972249 43 H 6.659100 5.958117 7.441033 14.659792 6.880351 44 H 3.261391 3.970523 4.038096 10.876916 4.124673 45 H 2.518846 4.195170 2.735939 9.114912 3.753250 46 H 5.642722 6.904567 3.002792 9.652480 6.638803 47 H 6.654688 7.874630 3.486485 10.575511 7.730453 48 H 6.076192 6.861435 4.185270 11.332489 6.939927 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344137 1.553576 0.000000 14 C 4.760927 2.549602 1.563920 0.000000 15 C 5.838100 3.921387 2.560048 1.535503 0.000000 16 C 5.441911 2.967712 2.521316 1.506431 2.487556 17 C 7.219190 4.774182 4.810579 3.917155 4.684444 18 C 6.664632 4.354529 4.256960 3.669096 4.360132 19 C 10.323209 8.892369 8.891066 8.910295 9.277709 20 C 7.366906 5.318028 5.262210 4.931705 5.495535 21 C 8.335822 6.337897 6.492807 6.137818 6.787521 22 C 9.205831 7.409734 7.555120 7.334367 7.902873 23 C 9.208434 7.603602 7.589358 7.528762 7.943016 24 C 8.340557 6.779620 6.571226 6.589641 6.879522 25 C 7.376963 5.594131 5.323398 5.230157 5.568450 26 C 3.218082 2.512289 1.526221 2.538058 3.003937 27 C 3.600995 3.567154 2.532943 3.629299 3.682731 28 C 4.234293 4.701990 3.806366 4.779175 4.685952 29 C 4.540723 5.063715 4.350783 5.133812 5.127421 30 C 4.237523 4.383099 3.849033 4.427690 4.660353 31 C 3.580635 3.107861 2.563036 3.125058 3.626166 32 H 3.131378 4.460437 5.201285 6.634640 7.614187 33 H 1.080494 2.855928 3.535363 4.813841 5.836644 34 H 4.362736 2.651993 1.924584 2.492037 3.080518 35 H 4.876557 2.751077 2.166612 1.092192 2.154729 36 H 8.143508 5.732264 5.869611 4.953864 5.684378 37 H 8.574713 6.486736 6.781555 6.303516 7.067467 38 H 10.033895 8.262155 8.511576 8.263920 8.883468 39 H 8.593356 7.243046 6.916150 7.065053 7.216694 40 H 6.843695 5.128219 4.620126 4.608418 4.789581 41 H 3.903627 3.806574 2.724851 3.871206 3.833412 42 H 5.364305 6.108245 5.433626 6.185570 6.095492 43 H 4.894713 5.066190 4.698287 5.102178 5.373518 44 H 2.736696 1.090445 2.190117 2.809592 4.228210 45 H 3.309674 1.090355 2.180556 2.760720 4.197419 46 H 6.018542 4.219276 2.780657 2.169149 1.091988 47 H 6.795581 4.715987 3.511013 2.171885 1.092396 48 H 5.800415 4.242635 2.824528 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613935 5.702598 0.000000 20 C 3.596533 2.537555 1.474720 4.227962 0.000000 21 C 4.717018 3.034926 2.503581 3.719742 1.400147 22 C 5.972973 4.411730 3.775512 2.453607 2.420844 23 C 6.316618 5.202919 4.267029 1.435577 2.792385 24 C 5.538281 4.939189 3.764728 2.454094 2.420860 25 C 4.155603 3.756524 2.486781 3.720525 1.399736 26 C 3.866619 6.243174 5.749485 10.262269 6.751170 27 C 4.882609 7.241881 6.556935 10.503509 7.366949 28 C 6.138330 8.535600 7.910958 11.839795 8.748551 29 C 6.585648 8.991116 8.552285 12.884198 9.541138 30 C 5.873825 8.213040 7.955469 12.697164 9.080794 31 C 4.527283 6.847144 6.598105 11.453752 7.747838 32 H 6.805580 8.010054 7.106926 8.879756 7.184219 33 H 5.698556 7.610920 7.192396 11.229930 8.046769 34 H 2.457990 4.200514 3.180664 7.074645 3.776412 35 H 2.119984 4.266778 4.328938 9.790776 5.699075 36 H 3.489965 1.079758 2.208546 6.611128 2.939753 37 H 4.822915 2.753660 2.729096 4.584933 2.160948 38 H 6.859832 5.077512 4.648854 2.674879 3.403760 39 H 6.179778 5.875609 4.633394 2.675719 3.403880 40 H 3.777959 4.022713 2.686191 4.594124 2.150691 41 H 4.904762 7.145197 6.286116 9.746344 6.909146 42 H 7.650923 10.058970 9.630199 13.903086 10.613135 43 H 6.517107 8.771351 8.654340 13.588175 9.854697 44 H 3.358058 5.097017 4.952342 9.789608 6.060378 45 H 2.577501 3.928698 3.507314 8.031086 4.422330 46 H 2.771903 4.807057 4.203480 8.591498 5.103873 47 H 2.697662 4.501491 4.416766 9.467794 5.611426 48 H 3.440308 5.716743 5.412946 10.250650 6.539044 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007187 9.044283 9.000883 7.907708 6.705036 27 C 8.681517 9.584458 9.342085 8.136496 7.060646 28 C 10.064725 10.967878 10.702911 9.477283 8.425717 29 C 10.819716 11.822543 11.684552 10.514483 9.381464 30 C 10.294123 11.397379 11.421900 10.345929 9.123449 31 C 8.937376 10.064965 10.149460 9.123982 7.869208 32 H 7.940807 8.373504 8.098448 7.350768 6.863462 33 H 9.044916 10.002176 10.062820 9.176555 8.129826 34 H 5.095209 5.981317 5.821112 4.711815 3.530247 35 H 6.793312 8.061528 8.386160 7.534951 6.162570 36 H 2.942463 4.261706 5.272130 5.280885 4.280826 37 H 1.084442 2.133521 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242448 9.030477 8.656141 7.397816 6.423772 42 H 11.897781 12.889499 12.723580 11.533909 10.422763 43 H 11.020911 12.176332 12.284300 11.254758 9.999569 44 H 6.997725 8.150158 8.470771 7.718468 6.494167 45 H 5.340755 6.428824 6.725096 6.024421 4.851069 46 H 6.462626 7.449634 7.320029 6.160111 4.928701 47 H 6.816855 7.974116 8.116847 7.144063 5.827887 48 H 7.844594 8.946741 8.938852 7.825360 6.543224 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566401 5.501208 6.282234 7.050922 7.102944 33 H 3.044382 3.530725 3.905672 3.892696 3.446257 34 H 3.196980 3.608852 4.993297 5.876874 5.635209 35 H 2.757779 4.039496 4.998064 5.054810 4.098662 36 H 7.296750 8.317018 9.605664 10.030727 9.208123 37 H 8.305054 9.120010 10.488709 11.129217 10.479316 38 H 10.015563 10.600510 11.984760 12.809241 12.338356 39 H 8.135327 8.179813 9.467745 10.597842 10.570834 40 H 5.900553 6.141426 7.484868 8.489630 8.322663 41 H 2.145856 1.081632 2.146142 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868920 3.377561 2.162368 1.083405 44 H 2.750526 3.990062 4.925217 4.984125 4.055978 45 H 3.461276 4.469456 5.690254 6.121074 5.430043 46 H 3.332345 3.678580 4.771547 5.477305 5.249538 47 H 4.010722 4.743412 5.667714 5.991351 5.427263 48 H 2.669061 3.205875 3.957423 4.272390 3.877633 31 32 33 34 35 31 C 0.000000 32 H 6.408614 0.000000 33 H 2.985926 4.162234 0.000000 34 H 4.435167 5.011819 4.928240 0.000000 35 H 2.823035 7.125881 4.723227 3.494278 0.000000 36 H 7.844641 8.823044 8.540640 5.240512 5.211909 37 H 9.100563 8.398350 9.217963 5.625568 6.805881 38 H 10.991384 9.119349 10.834721 7.001989 8.928468 39 H 9.425175 7.399392 9.455234 4.997872 8.072678 40 H 7.126311 6.511989 7.556011 2.755426 5.623754 41 H 3.366938 5.159917 4.110300 3.168631 4.522105 42 H 3.386794 7.810655 4.654783 6.930187 6.062227 43 H 2.135497 7.896050 3.966680 6.556834 4.571282 44 H 2.819302 5.160295 2.701157 3.632104 2.565211 45 H 4.112944 4.601914 3.798855 2.537843 3.069261 46 H 4.259601 7.385577 6.174192 2.651957 3.061314 47 H 4.434017 8.584018 6.759029 3.894342 2.513389 48 H 3.078322 7.834886 5.639192 3.746439 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726985 2.457854 0.000000 39 H 6.291319 4.956958 4.302715 0.000000 40 H 4.746922 4.297680 4.956361 2.472533 0.000000 41 H 8.220932 8.792489 10.068835 7.338612 5.459833 42 H 11.094681 12.212299 13.880676 11.576578 9.511261 43 H 9.717299 11.122318 13.085488 11.532135 9.240406 44 H 5.987263 7.000743 8.946523 8.243153 6.076061 45 H 4.834371 5.445709 7.240979 6.599295 4.560267 46 H 5.817984 6.900181 8.476763 6.381335 4.041080 47 H 5.393510 7.007572 8.908228 7.555042 5.156853 48 H 6.714572 8.126164 9.937387 8.086596 5.700682 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472686 5.980988 4.535927 0.000000 45 H 4.538767 7.176200 6.086179 1.772239 0.000000 46 H 3.518039 6.437420 6.084124 4.762093 4.409461 47 H 4.912124 6.911084 6.007938 4.909438 4.851872 48 H 3.563579 5.173852 4.576144 4.425134 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729799 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5119002518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694457494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000095 0.000004 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000380 0.000001516 0.000000695 2 9 0.000000546 0.000001733 0.000001005 3 9 -0.000001349 -0.000000301 -0.000000562 4 8 -0.000000090 0.000000011 -0.000000336 5 7 0.000001496 0.000000073 0.000000931 6 7 0.000001611 -0.000001988 -0.000000474 7 7 0.000002644 -0.000001682 -0.000000256 8 7 -0.000001248 0.000000530 -0.000000151 9 7 0.000000522 -0.000003282 -0.000001187 10 6 0.000001353 -0.000000246 -0.000000293 11 6 0.000001454 -0.000000616 -0.000000027 12 6 0.000000938 0.000000983 0.000000411 13 6 -0.000000587 -0.000000231 0.000000262 14 6 -0.000000270 0.000001490 0.000000481 15 6 -0.000001642 0.000000946 -0.000000023 16 6 0.000000383 0.000001394 0.000001031 17 6 0.000000553 0.000001150 0.000000578 18 6 -0.000000025 -0.000000011 0.000000271 19 6 -0.000001099 -0.000002199 -0.000002682 20 6 -0.000000231 -0.000000296 -0.000000557 21 6 0.000000474 -0.000000791 0.000000422 22 6 0.000000227 -0.000001038 -0.000000796 23 6 0.000000203 -0.000001747 -0.000000926 24 6 -0.000000641 -0.000001700 -0.000001083 25 6 0.000000099 -0.000001258 -0.000000743 26 6 -0.000000455 0.000000521 0.000000019 27 6 -0.000000849 -0.000000065 0.000000041 28 6 -0.000000584 0.000000341 0.000000163 29 6 -0.000000941 0.000001087 0.000000287 30 6 -0.000000271 0.000001500 0.000000898 31 6 -0.000000142 0.000001416 0.000000647 32 1 0.000002001 -0.000002163 -0.000000584 33 1 0.000001495 0.000000327 0.000000590 34 1 -0.000000287 -0.000000696 0.000000020 35 1 -0.000000254 0.000001609 0.000001061 36 1 0.000000270 0.000001250 0.000000633 37 1 0.000000811 -0.000000165 0.000000248 38 1 0.000000649 -0.000001276 -0.000000525 39 1 -0.000000869 -0.000002088 -0.000001624 40 1 -0.000000802 -0.000001006 -0.000000826 41 1 -0.000000918 -0.000000371 -0.000000631 42 1 -0.000000805 0.000001013 0.000000298 43 1 -0.000000021 0.000001891 0.000001145 44 1 0.000001026 0.000000548 0.000001125 45 1 0.000001108 0.000000108 0.000000291 46 1 -0.000001637 0.000000670 -0.000000069 47 1 -0.000001722 0.000001746 0.000000460 48 1 -0.000001744 0.000001360 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000988 RMS 0.000000194 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -1.18D-09 DEPred=-1.15D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00007 0.00091 0.00222 0.00303 0.00319 Eigenvalues --- 0.00682 0.00793 0.00872 0.00925 0.00987 Eigenvalues --- 0.01373 0.01580 0.01613 0.01820 0.01846 Eigenvalues --- 0.01900 0.02030 0.02070 0.02125 0.02154 Eigenvalues --- 0.02155 0.02170 0.02195 0.02224 0.02236 Eigenvalues --- 0.02271 0.02289 0.02345 0.02455 0.02491 Eigenvalues --- 0.02572 0.02752 0.02903 0.03211 0.03792 Eigenvalues --- 0.03929 0.04592 0.04916 0.05008 0.05086 Eigenvalues --- 0.05352 0.05438 0.05662 0.06004 0.06159 Eigenvalues --- 0.06785 0.07468 0.08358 0.08716 0.10225 Eigenvalues --- 0.10422 0.11138 0.12878 0.13457 0.14209 Eigenvalues --- 0.14688 0.14903 0.15111 0.15563 0.15693 Eigenvalues --- 0.15899 0.15934 0.15956 0.16027 0.16463 Eigenvalues --- 0.17882 0.18516 0.19008 0.19664 0.20476 Eigenvalues --- 0.20568 0.21552 0.21627 0.21762 0.22168 Eigenvalues --- 0.22767 0.22853 0.23161 0.23764 0.24417 Eigenvalues --- 0.24743 0.24883 0.25144 0.25238 0.26469 Eigenvalues --- 0.27679 0.28034 0.29192 0.30133 0.30422 Eigenvalues --- 0.30864 0.31962 0.33236 0.33561 0.33682 Eigenvalues --- 0.34442 0.34534 0.34725 0.34806 0.35079 Eigenvalues --- 0.35234 0.35293 0.35467 0.35503 0.35582 Eigenvalues --- 0.35649 0.35839 0.36056 0.36333 0.36441 Eigenvalues --- 0.37120 0.37829 0.38380 0.39717 0.40994 Eigenvalues --- 0.41729 0.42101 0.43092 0.43441 0.43650 Eigenvalues --- 0.44629 0.45415 0.45995 0.46082 0.46869 Eigenvalues --- 0.47684 0.47901 0.48493 0.49361 0.50000 Eigenvalues --- 0.50796 0.52481 0.53486 0.54002 0.59300 Eigenvalues --- 0.60486 0.64990 1.20367 Eigenvalue 1 is 6.89D-05 Eigenvector: D74 D73 D76 D75 D27 1 -0.34172 -0.30752 -0.28382 -0.24962 0.20028 D18 D66 D68 D2 D15 1 0.17965 -0.16987 -0.15207 -0.14774 0.14685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-1.95514684D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34245 0.01843 0.00595 -0.02317 0.65634 Iteration 1 RMS(Cart)= 0.00014748 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 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54047 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 -0.00003 -0.00003 2.55539 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00001 0.00001 2.49443 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 0.00003 0.00003 2.49656 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00001 0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.93583 0.00000 0.00000 0.00006 0.00006 2.93590 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00005 -0.00005 2.95533 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00002 0.00002 2.06357 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 -0.00005 -0.00006 2.71279 R33 2.64589 0.00000 0.00000 0.00002 0.00002 2.64592 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 -0.00003 -0.00003 2.61838 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64378 R40 2.61944 0.00000 0.00000 -0.00002 -0.00002 2.61942 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00001 0.00001 2.61796 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61727 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86167 0.00000 0.00000 -0.00003 -0.00003 1.86164 A3 1.91280 0.00000 0.00000 0.00002 0.00002 1.91282 A4 2.11195 0.00000 0.00000 0.00003 0.00003 2.11197 A5 2.25651 0.00000 0.00000 -0.00004 -0.00004 2.25647 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95794 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 -0.00002 -0.00002 1.92896 A13 2.14433 0.00000 0.00000 0.00004 0.00005 2.14438 A14 2.20985 0.00000 0.00000 -0.00003 -0.00003 2.20982 A15 1.95456 0.00000 0.00000 -0.00001 -0.00001 1.95456 A16 1.90153 0.00000 0.00000 -0.00003 -0.00002 1.90150 A17 1.85947 0.00000 0.00000 0.00003 0.00003 1.85950 A18 1.93091 0.00000 0.00000 -0.00003 -0.00003 1.93089 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00004 0.00003 1.89742 A21 1.91400 0.00000 0.00000 0.00007 0.00007 1.91407 A22 1.92941 0.00000 0.00000 -0.00003 -0.00003 1.92937 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91527 0.00000 0.00000 -0.00002 -0.00002 1.91526 A25 1.90793 0.00000 0.00000 -0.00002 -0.00002 1.90791 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 -0.00002 -0.00002 1.94379 A28 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92670 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91493 0.00000 0.00000 -0.00002 -0.00002 1.91492 A31 1.90248 0.00000 0.00000 0.00001 0.00001 1.90249 A32 1.88983 0.00000 0.00000 0.00002 0.00002 1.88985 A33 1.92241 0.00000 0.00000 -0.00003 -0.00003 1.92238 A34 1.92577 0.00000 0.00000 0.00001 0.00001 1.92578 A35 1.92865 0.00000 0.00000 0.00004 0.00004 1.92868 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89103 0.00000 0.00000 -0.00001 -0.00001 1.89101 A39 1.98467 0.00000 0.00000 -0.00001 -0.00001 1.98466 A40 2.14566 0.00000 0.00000 0.00001 0.00001 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92597 A43 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11007 A44 2.24691 0.00000 0.00000 0.00002 0.00002 2.24693 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 -0.00002 -0.00002 2.08170 A47 2.20847 0.00000 0.00000 0.00003 0.00003 2.20850 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 -0.00001 -0.00001 2.10638 A52 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 -0.00001 -0.00001 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09323 A59 2.09807 0.00000 0.00000 0.00001 0.00001 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00001 0.00001 2.09527 A62 2.09969 0.00000 0.00000 -0.00002 -0.00002 2.09967 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10623 A64 2.08505 0.00000 0.00000 0.00002 0.00002 2.08506 A65 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A66 2.09900 0.00000 0.00000 0.00002 0.00002 2.09902 A67 2.13985 0.00000 0.00000 -0.00003 -0.00003 2.13982 A68 2.04390 0.00000 0.00000 0.00001 0.00001 2.04391 A69 2.09309 0.00000 0.00000 -0.00001 -0.00001 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00001 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10203 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11852 A80 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 A81 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08393 A82 2.05155 0.00000 0.00000 0.00001 0.00001 2.05156 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14118 A85 3.14225 0.00000 0.00000 -0.00006 -0.00006 3.14219 D1 0.00012 0.00000 0.00000 0.00005 0.00005 0.00017 D2 3.12787 0.00000 0.00000 -0.00009 -0.00009 3.12778 D3 0.00813 0.00000 0.00000 -0.00007 -0.00007 0.00806 D4 -3.11271 0.00000 0.00000 0.00001 0.00001 -3.11270 D5 1.25627 0.00000 0.00000 -0.00004 -0.00003 1.25624 D6 -0.85777 0.00000 0.00000 -0.00004 -0.00003 -0.85781 D7 -2.95838 0.00000 0.00000 -0.00002 -0.00002 -2.95839 D8 0.00531 0.00000 0.00000 -0.00002 -0.00002 0.00529 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00006 0.00006 0.30918 D68 -2.84765 0.00000 0.00000 -0.00008 -0.00008 -2.84774 D69 -0.01465 0.00000 0.00000 0.00008 0.00009 -0.01456 D70 3.13785 0.00000 0.00000 0.00003 0.00003 3.13788 D71 3.10412 0.00000 0.00000 -0.00001 -0.00001 3.10411 D72 -0.02657 0.00000 0.00000 -0.00006 -0.00006 -0.02663 D73 2.83217 0.00000 0.00002 -0.00025 -0.00023 2.83194 D74 -0.30741 0.00000 0.00002 -0.00027 -0.00025 -0.30766 D75 -0.32083 0.00000 0.00002 -0.00019 -0.00017 -0.32100 D76 2.82277 0.00000 0.00002 -0.00022 -0.00019 2.82258 D77 3.13209 0.00000 0.00000 0.00001 0.00002 3.13211 D78 -0.02835 0.00000 0.00000 0.00001 0.00001 -0.02834 D79 -0.01150 0.00000 0.00000 0.00004 0.00004 -0.01146 D80 3.11125 0.00000 0.00000 0.00003 0.00003 3.11128 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00036 0.00000 0.00000 -0.00002 -0.00002 -0.00038 D83 0.00783 0.00000 0.00000 -0.00002 -0.00003 0.00781 D84 -3.13998 0.00000 0.00000 -0.00004 -0.00004 -3.14002 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D87 -3.11572 0.00000 0.00000 -0.00001 -0.00001 -3.11573 D88 0.01613 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D90 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00068 D91 0.00649 0.00000 0.00000 0.00001 0.00000 0.00650 D92 -3.13118 0.00000 0.00000 -0.00002 -0.00002 -3.13120 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00001 0.00001 0.00262 D95 -0.00430 0.00000 0.00000 0.00003 0.00003 -0.00427 D96 3.14028 0.00000 0.00000 0.00004 0.00004 3.14032 D97 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D98 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D99 3.13857 0.00000 0.00000 -0.00002 -0.00002 3.13856 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00003 0.00003 -3.10926 D102 0.02669 0.00000 0.00000 0.00002 0.00002 0.02671 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02270 0.00000 0.00000 -0.00005 -0.00006 -0.02275 D106 3.10818 0.00000 0.00000 -0.00004 -0.00004 3.10814 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D113 -3.14057 0.00000 0.00000 0.00002 0.00002 -3.14055 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00092 0.00000 0.00000 0.00002 0.00002 -0.00090 D116 3.13995 0.00000 0.00000 0.00001 0.00001 3.13996 D117 0.00062 0.00000 0.00000 -0.00003 -0.00003 0.00060 D118 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D119 -3.14024 0.00000 0.00000 -0.00002 -0.00002 -3.14026 D120 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D121 3.13188 0.00000 0.00000 0.00004 0.00004 3.13192 D122 0.00082 0.00000 0.00000 0.00002 0.00003 0.00084 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000832 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-6.195053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992626 7.927635 6.675681 2 9 0 -2.010640 10.811459 2.836298 3 9 0 2.407195 9.474620 -0.004170 4 8 0 1.072933 8.393782 4.466436 5 7 0 1.118745 11.166381 5.086139 6 7 0 2.147955 10.903014 5.922774 7 7 0 2.708187 12.540960 4.467608 8 7 0 -0.510838 7.358595 6.485750 9 7 0 3.788340 4.282986 11.980682 10 6 0 3.072101 11.751806 5.513021 11 6 0 1.473153 12.138135 4.227217 12 6 0 -0.104815 10.395627 5.143697 13 6 0 -0.064887 9.168892 4.191211 14 6 0 -1.364935 8.318360 4.370736 15 6 0 -1.372277 7.102732 3.432662 16 6 0 -1.498490 7.858852 5.799143 17 6 0 -2.208964 7.236707 8.039773 18 6 0 -0.890560 7.008255 7.764978 19 6 0 2.997293 4.745727 11.269937 20 6 0 0.110063 6.430757 8.681521 21 6 0 -0.107977 6.400986 10.064279 22 6 0 0.832989 5.846228 10.916730 23 6 0 2.017487 5.318017 10.390584 24 6 0 2.251179 5.350376 9.011592 25 6 0 1.300852 5.903965 8.167911 26 6 0 0.060080 9.653203 2.749281 27 6 0 1.185332 9.327885 1.994050 28 6 0 1.309337 9.803216 0.698705 29 6 0 0.347768 10.603619 0.104584 30 6 0 -0.780481 10.934478 0.846735 31 6 0 -0.902775 10.458316 2.140761 32 1 0 4.040813 11.808033 5.988956 33 1 0 0.809155 12.516305 3.463300 34 1 0 0.910259 7.951805 5.318921 35 1 0 -2.220175 8.955202 4.134337 36 1 0 -2.757348 7.023157 8.945060 37 1 0 -1.010951 6.828988 10.485548 38 1 0 0.658697 5.828604 11.986361 39 1 0 3.170002 4.941600 8.607006 40 1 0 1.475798 5.925552 7.098772 41 1 0 1.959761 8.708892 2.426518 42 1 0 0.479607 10.958112 -0.910400 43 1 0 -1.564722 11.557496 0.433718 44 1 0 -0.944837 11.045931 4.897656 45 1 0 -0.212367 10.060533 6.175694 46 1 0 -0.491891 6.482600 3.613805 47 1 0 -2.267847 6.499851 3.599435 48 1 0 -1.364041 7.424773 2.388967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901183 0.000000 3 F 8.727636 5.419656 0.000000 4 O 4.650466 4.243929 4.789027 0.000000 5 N 5.469871 3.870504 5.516648 2.841379 0.000000 6 N 5.987096 5.179636 6.102146 3.094000 1.352255 7 N 7.658826 5.283907 5.430455 4.457930 2.190519 8 N 2.553263 5.243107 7.423715 2.767232 4.371920 9 N 9.349224 12.643927 13.133823 8.985320 10.101613 10 C 7.263400 5.820941 6.005587 4.045780 2.083399 11 C 6.608061 3.978887 5.086391 3.773271 1.344492 12 C 4.096024 3.021453 5.801636 2.419330 1.447229 13 C 4.035464 2.884401 4.879127 1.403987 2.488342 14 C 2.848652 2.997829 5.891154 2.440911 3.845997 15 C 3.717952 3.810225 5.632235 2.952042 5.045039 16 C 1.733635 4.214100 7.179382 2.945247 4.277621 17 C 1.718212 6.316196 9.540555 4.987826 5.936323 18 C 2.539785 6.325411 8.793054 4.081100 5.338867 19 C 8.192121 11.532509 12.239940 7.956073 9.110055 20 C 3.986316 7.606219 9.485945 4.748424 6.030783 21 C 4.704727 8.678485 10.823446 6.058187 6.999694 22 C 6.078986 9.901168 11.615051 6.939301 7.898195 23 C 6.761053 10.172067 11.201792 6.741517 7.946587 24 C 6.292554 9.280129 9.915528 5.595447 7.107567 25 C 4.975534 7.967156 8.986461 4.466773 6.101107 26 C 5.264334 2.374239 3.622476 2.358099 2.978486 27 C 6.429129 3.622791 2.346777 2.645349 3.597988 28 C 7.599272 4.075305 1.344358 4.029663 4.598274 29 C 7.842094 3.614907 2.351107 4.943176 5.072178 30 C 6.921799 2.342389 3.607839 4.795051 4.651170 31 C 5.597975 1.354935 4.065007 3.684357 3.641861 32 H 8.062155 6.895832 6.635593 4.773205 3.124944 33 H 6.769699 3.354232 4.881489 4.251007 2.133482 34 H 4.132056 4.782540 5.735424 0.973930 3.229730 35 H 2.847982 2.274753 6.229734 3.357089 4.116264 36 H 2.454285 7.226740 10.619364 6.050433 6.861609 37 H 4.432735 8.681617 11.345363 6.559029 7.245840 38 H 6.778009 10.755364 12.653992 7.956193 8.735936 39 H 7.115083 9.726015 9.761275 5.784426 7.439896 40 H 4.914687 7.361794 7.994696 3.630930 5.625342 41 H 6.572053 4.511407 2.587428 2.246558 3.717545 42 H 8.876306 4.501176 2.595688 5.986500 6.034099 43 H 7.360497 2.554958 4.506245 5.764471 5.385071 44 H 4.132625 2.332404 6.142722 3.360244 2.075669 45 H 3.539644 3.866424 6.737664 2.711387 2.044967 46 H 4.209143 4.652971 5.517846 2.613096 5.167177 47 H 3.468020 4.386171 6.609934 3.936937 5.954477 48 H 4.613142 3.476757 4.914387 3.345699 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466433 6.425879 0.000000 9 N 9.122164 11.216378 7.624735 0.000000 10 C 1.319997 1.359443 5.751866 9.905903 0.000000 11 C 2.203587 1.321122 5.646343 11.277397 2.087864 12 C 2.437082 3.601739 3.345075 9.963202 3.473962 13 C 3.301841 4.374606 2.956511 9.969719 4.273093 14 C 4.629217 5.867713 2.474655 10.037518 5.725440 15 C 5.747593 6.877181 3.182591 10.375527 6.759754 16 C 4.751712 6.433603 1.302744 8.885314 6.010596 17 C 6.075049 8.066835 2.305097 7.760340 7.393256 18 C 5.272137 7.377971 1.379620 6.862314 6.578394 19 C 8.199129 10.349924 6.482477 1.159760 9.068232 20 C 5.636024 7.863961 2.463293 5.387681 6.864883 21 C 6.519934 8.772273 3.726282 4.831129 7.710909 22 C 7.227712 9.482984 4.871007 3.508535 8.312012 23 C 7.153358 9.366409 5.079775 2.595307 8.142264 24 C 6.354781 8.518283 4.247536 3.509655 7.341132 25 C 5.545153 7.728036 2.868420 4.832431 6.662058 26 C 3.999038 4.278347 4.421807 11.311848 4.595069 27 C 4.340800 4.331446 5.189457 11.487361 4.671022 28 C 5.404047 4.863811 6.540573 12.802398 5.484704 29 C 6.097675 5.325490 7.210178 13.886311 6.163725 30 C 5.860281 5.278476 6.682675 13.750682 6.106115 31 C 4.879378 4.773958 5.351712 12.528580 5.370745 32 H 2.099131 2.151179 6.384499 9.622414 1.080776 33 H 3.231734 2.148387 6.122055 12.215109 3.147498 34 H 3.256710 5.001762 1.932072 8.131583 4.376214 35 H 5.106176 6.103891 3.316644 10.931467 6.142471 36 H 6.946186 8.964697 3.347765 7.718132 8.253574 37 H 6.884423 9.092536 4.065584 5.634780 8.101326 38 H 8.045782 10.285318 5.827985 3.490506 9.100163 39 H 6.617260 8.665919 4.887758 3.492536 7.480724 40 H 5.158478 7.225333 2.525100 5.646142 6.245641 41 H 4.131996 4.405784 4.940094 10.687113 4.474721 42 H 7.034108 6.032822 8.284958 14.889090 6.972181 43 H 6.658983 5.957955 7.441004 14.659678 6.880204 44 H 3.261388 3.970470 4.038173 10.877024 4.124648 45 H 2.518901 4.195201 2.735998 9.115020 3.753301 46 H 5.642710 6.904579 3.002631 9.652114 6.638795 47 H 6.654701 7.874619 3.486451 10.575310 7.730452 48 H 6.076189 6.861426 4.185208 11.332204 6.939906 11 12 13 14 15 11 C 0.000000 12 C 2.523143 0.000000 13 C 3.344139 1.553610 0.000000 14 C 4.760885 2.549591 1.563892 0.000000 15 C 5.838071 3.921385 2.560016 1.535509 0.000000 16 C 5.441864 2.967688 2.521283 1.506430 2.487545 17 C 7.219249 4.774251 4.810596 3.917166 4.684385 18 C 6.664725 4.354630 4.256983 3.669099 4.360039 19 C 10.323304 8.892427 8.890989 8.910203 9.277472 20 C 7.367021 5.318136 5.262212 4.931687 5.495398 21 C 8.335835 6.337925 6.492772 6.137809 6.787432 22 C 9.205840 7.409751 7.555057 7.334326 7.902738 23 C 9.208550 7.603691 7.589318 7.528706 7.942820 24 C 8.340818 6.779814 6.571248 6.589595 6.879291 25 C 7.377238 5.594354 5.323451 5.230130 5.568235 26 C 3.218066 2.512292 1.526216 2.538029 3.003924 27 C 3.601024 3.567188 2.532951 3.629275 3.682700 28 C 4.234274 4.701992 3.806370 4.779157 4.685956 29 C 4.540630 5.063669 4.350775 5.133791 5.127462 30 C 4.237371 4.383009 3.849011 4.427668 4.660421 31 C 3.580520 3.107780 2.563010 3.125027 3.626208 32 H 3.131384 4.460446 5.201319 6.634649 7.614200 33 H 1.080498 2.855932 3.535389 4.813819 5.836639 34 H 4.362800 2.652045 1.924562 2.491972 3.080400 35 H 4.876512 2.751070 2.166603 1.092194 2.154744 36 H 8.143598 5.732351 5.869634 4.953868 5.684301 37 H 8.574644 6.486707 6.781509 6.303527 7.067438 38 H 10.033835 8.262125 8.511490 8.263880 8.883356 39 H 8.593716 7.243297 6.916195 7.064994 7.216413 40 H 6.844123 5.128569 4.620267 4.608413 4.789325 41 H 3.903717 3.806653 2.724874 3.871189 3.833348 42 H 5.364204 6.108193 5.433619 6.185549 6.095541 43 H 4.894534 5.066081 4.698265 5.102160 5.373605 44 H 2.736617 1.090444 2.190126 2.809586 4.228207 45 H 3.309678 1.090354 2.180584 2.760698 4.197404 46 H 6.018534 4.219263 2.780629 2.169139 1.091996 47 H 6.795545 4.715986 3.510984 2.171895 1.092393 48 H 5.800398 4.242660 2.824507 2.173915 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431513 0.000000 18 C 2.226567 1.365976 0.000000 19 C 7.735192 6.613928 5.702558 0.000000 20 C 3.596526 2.537574 1.474721 4.227921 0.000000 21 C 4.717020 3.034996 2.503596 3.719703 1.400160 22 C 5.972951 4.411779 3.775508 2.453583 2.420837 23 C 6.316587 5.202939 4.267019 1.435547 2.792374 24 C 5.538258 4.939186 3.764722 2.454059 2.420857 25 C 4.155594 3.756518 2.486784 3.720483 1.399744 26 C 3.866587 6.243181 5.749494 10.262169 6.751157 27 C 4.882591 7.241894 6.556952 10.503402 7.366941 28 C 6.138315 8.535612 7.910977 11.839693 8.748547 29 C 6.585622 8.991117 8.552294 12.884098 9.541128 30 C 5.873786 8.213030 7.955466 12.697061 9.080773 31 C 4.527235 6.847133 6.598098 11.453649 7.747814 32 H 6.805581 8.010154 7.107078 8.879970 7.184413 33 H 5.698531 7.610998 7.192502 11.230023 8.046891 34 H 2.457910 4.200469 3.180633 7.074548 3.776371 35 H 2.119998 4.266823 4.328976 9.790732 5.699098 36 H 3.489971 1.079757 2.208555 6.611175 2.939802 37 H 4.822935 2.753776 2.729126 4.584895 2.160966 38 H 6.859812 5.077578 4.648854 2.674867 3.403756 39 H 6.179747 5.875589 4.633383 2.675705 3.403876 40 H 3.777972 4.022695 2.686210 4.594078 2.150711 41 H 4.904760 7.145224 6.286148 9.746240 6.909149 42 H 7.650898 10.058968 9.630208 13.902988 10.613126 43 H 6.517066 8.771336 8.654333 13.588077 9.854675 44 H 3.358078 5.097166 4.952506 9.789736 6.060551 45 H 2.577460 3.928763 3.507445 8.031214 4.422488 46 H 2.771825 4.806891 4.203271 8.591128 5.103605 47 H 2.697686 4.501447 4.416689 9.467589 5.611313 48 H 3.440321 5.716718 5.412871 10.250373 6.538906 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407674 1.399597 0.000000 24 C 2.788826 2.426249 1.399028 0.000000 25 C 2.414133 2.788948 2.407733 1.386139 0.000000 26 C 8.007144 9.044206 9.000822 7.907704 6.705062 27 C 8.681473 9.584378 9.342019 8.136492 7.060675 28 C 10.064686 10.967802 10.702850 9.477285 8.425750 29 C 10.819674 11.822466 11.684492 10.514482 9.381490 30 C 10.294073 11.397297 11.421835 10.345920 9.123466 31 C 8.937325 10.064883 10.149394 9.123969 7.869220 32 H 7.940835 8.373542 8.098672 7.351221 6.863910 33 H 9.044953 10.002205 10.062936 9.176792 8.130079 34 H 5.095121 5.981211 5.821044 4.711827 3.530291 35 H 6.793351 8.061537 8.386151 7.534945 6.162580 36 H 2.942604 4.261826 5.272200 5.280906 4.280833 37 H 1.084443 2.133507 3.385778 3.873027 3.401697 38 H 2.147047 1.083881 2.157200 3.407925 3.872802 39 H 3.872802 3.408051 2.156649 1.083985 2.147714 40 H 3.395381 3.872506 3.390952 2.142645 1.083573 41 H 8.242412 9.030402 8.656080 7.397821 6.423813 42 H 11.897740 12.889423 12.723521 11.533910 10.422791 43 H 11.020863 12.176254 12.284239 11.254749 9.999584 44 H 6.997846 8.150266 8.470928 7.718701 6.494421 45 H 5.340812 6.428885 6.725252 6.024696 4.851373 46 H 6.462404 7.449361 7.319697 6.159746 4.928349 47 H 6.816819 7.974034 8.116682 7.143832 5.827664 48 H 7.844505 8.946591 8.938626 7.825095 6.542989 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405828 1.385364 0.000000 29 C 2.824974 2.428804 1.385006 0.000000 30 C 2.442927 2.786018 2.380968 1.390396 0.000000 31 C 1.394846 2.378989 2.720684 2.393948 1.384265 32 H 5.566419 5.501289 6.282277 7.050888 7.102845 33 H 3.044386 3.530755 3.905640 3.892585 3.446089 34 H 3.196969 3.608882 4.993334 5.876889 5.635192 35 H 2.757744 4.039456 4.998015 5.054752 4.098607 36 H 7.296761 8.317033 9.605676 10.030726 9.208111 37 H 8.305006 9.119961 10.488663 11.129167 10.479259 38 H 10.015465 10.600405 11.984658 12.809140 12.338252 39 H 8.135340 8.179829 9.467766 10.597860 10.570842 40 H 5.900653 6.141533 7.484974 8.489724 8.322746 41 H 2.145854 1.081629 2.146144 3.402923 3.867541 42 H 3.907947 3.404631 2.147430 1.083162 2.162383 43 H 3.410007 3.868928 3.377564 2.162366 1.083406 44 H 2.750466 3.990016 4.925122 4.983974 4.055785 45 H 3.461278 4.469506 5.690272 6.121034 5.429948 46 H 3.332387 3.678632 4.771658 5.477450 5.249684 47 H 4.010690 4.743362 5.667688 5.991355 5.427295 48 H 2.669054 3.205792 3.957389 4.272442 3.877764 31 32 33 34 35 31 C 0.000000 32 H 6.408542 0.000000 33 H 2.985822 4.162235 0.000000 34 H 4.435132 5.011967 4.928307 0.000000 35 H 2.822985 7.125885 4.723197 3.494233 0.000000 36 H 7.844632 8.823184 8.540744 5.240478 5.211949 37 H 9.100505 8.398247 9.217935 5.625459 6.805945 38 H 10.991282 9.119273 10.834692 7.001858 8.928483 39 H 9.425179 7.400027 9.455552 4.997927 8.072656 40 H 7.126390 6.512648 7.556394 2.755613 5.623777 41 H 3.366936 5.160079 4.110378 3.168696 4.522077 42 H 3.386791 7.810612 4.654656 6.930208 6.062165 43 H 2.135501 7.895914 3.966482 6.556810 4.571230 44 H 2.819137 5.160275 2.701085 3.632143 2.565209 45 H 4.112855 4.601974 3.798869 2.537928 3.069233 46 H 4.259696 7.385593 6.174218 2.651794 3.061320 47 H 4.434027 8.584043 6.759008 3.894247 2.513392 48 H 3.078434 7.834880 5.639209 3.746310 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336815 0.000000 38 H 4.727138 2.457831 0.000000 39 H 6.291315 4.956968 4.302728 0.000000 40 H 4.746898 4.297717 4.956368 2.472501 0.000000 41 H 8.220961 8.792447 10.068735 7.338637 5.459959 42 H 11.094676 12.212250 13.880575 11.576599 9.511355 43 H 9.717281 11.122264 13.085388 11.532144 9.240482 44 H 5.987436 7.000823 8.946595 8.243424 6.076402 45 H 4.834457 5.445683 7.240983 6.599634 4.560706 46 H 5.817798 6.900018 8.476512 6.380924 4.040680 47 H 5.393438 7.007615 8.908185 7.554741 5.156554 48 H 6.714533 8.126146 9.937263 8.086267 5.700404 41 42 43 44 45 41 H 0.000000 42 H 4.287758 0.000000 43 H 4.950533 2.518966 0.000000 44 H 4.472691 5.980824 4.535714 0.000000 45 H 4.538875 7.176154 6.086054 1.772259 0.000000 46 H 3.518043 6.437581 6.084283 4.762082 4.409423 47 H 4.912053 6.911092 6.007988 4.909438 4.851862 48 H 3.563430 5.173910 4.576317 4.425160 4.755301 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774420 1.771321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320452 0.0729797 0.0655361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5145942632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4721398301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000019 0.000038 -0.000053 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1365 733. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002426 0.000007298 0.000003621 2 9 -0.000003840 0.000006131 -0.000000529 3 9 0.000003109 -0.000001872 -0.000003782 4 8 0.000000721 0.000016349 -0.000001388 5 7 -0.000013476 0.000003121 -0.000009660 6 7 0.000010645 -0.000005669 0.000000862 7 7 -0.000010424 -0.000007656 -0.000007530 8 7 0.000004021 -0.000004686 0.000003231 9 7 0.000003590 -0.000007761 0.000001413 10 6 0.000001401 0.000003990 0.000007316 11 6 0.000019343 0.000006573 0.000005421 12 6 0.000011879 -0.000011630 -0.000008715 13 6 0.000001712 0.000008854 0.000001144 14 6 -0.000008987 -0.000002185 -0.000001763 15 6 0.000002877 -0.000003801 0.000003406 16 6 -0.000010264 -0.000007069 -0.000002169 17 6 -0.000000420 -0.000004910 -0.000004766 18 6 0.000005078 0.000009823 0.000000310 19 6 0.000010971 -0.000003843 0.000008879 20 6 -0.000000204 -0.000004400 0.000005040 21 6 -0.000004927 0.000004565 -0.000016109 22 6 0.000008042 -0.000006073 0.000006005 23 6 -0.000013910 0.000001626 -0.000004987 24 6 0.000005204 -0.000004328 -0.000004371 25 6 -0.000010860 0.000004588 -0.000004867 26 6 0.000001146 0.000003005 0.000002099 27 6 -0.000001841 0.000003102 -0.000003507 28 6 -0.000006330 0.000001291 0.000003397 29 6 0.000000963 0.000000878 0.000003897 30 6 -0.000002103 -0.000000153 -0.000001779 31 6 0.000001405 -0.000000373 -0.000002748 32 1 0.000001977 -0.000004385 -0.000001263 33 1 0.000001088 -0.000003718 0.000004230 34 1 0.000002709 -0.000006009 0.000006069 35 1 0.000000890 -0.000000249 0.000002868 36 1 0.000001805 0.000000935 0.000002716 37 1 0.000000301 0.000000815 -0.000002150 38 1 0.000002079 -0.000001901 -0.000001754 39 1 -0.000001701 -0.000001163 0.000001032 40 1 -0.000002958 0.000001311 0.000001654 41 1 0.000000928 -0.000001969 0.000000573 42 1 -0.000000098 0.000000945 0.000000242 43 1 0.000000302 0.000001775 0.000002096 44 1 0.000000035 -0.000001906 0.000004530 45 1 0.000001861 0.000001999 0.000000921 46 1 -0.000006688 0.000003164 -0.000003103 47 1 -0.000003560 0.000001179 0.000002056 48 1 -0.000001065 0.000004393 0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019343 RMS 0.000005420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020970 RMS 0.000003718 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 8.44D-09 DEPred=-6.20D-11 R=-1.36D+02 Trust test=-1.36D+02 RLast= 6.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00051 0.00216 0.00222 0.00297 0.00468 Eigenvalues --- 0.00710 0.00783 0.00822 0.00942 0.01263 Eigenvalues --- 0.01427 0.01464 0.01731 0.01834 0.01898 Eigenvalues --- 0.02010 0.02052 0.02095 0.02150 0.02155 Eigenvalues --- 0.02171 0.02179 0.02199 0.02228 0.02241 Eigenvalues --- 0.02276 0.02309 0.02356 0.02462 0.02473 Eigenvalues --- 0.02662 0.02925 0.03048 0.03422 0.03899 Eigenvalues --- 0.04501 0.04744 0.04814 0.05001 0.05145 Eigenvalues --- 0.05330 0.05418 0.05700 0.06032 0.06416 Eigenvalues --- 0.06636 0.07793 0.08615 0.08786 0.10466 Eigenvalues --- 0.10730 0.12322 0.13622 0.14096 0.14220 Eigenvalues --- 0.14691 0.14999 0.15192 0.15493 0.15765 Eigenvalues --- 0.15894 0.15934 0.15954 0.16096 0.17575 Eigenvalues --- 0.17593 0.18593 0.18647 0.19756 0.20493 Eigenvalues --- 0.20824 0.21058 0.21666 0.21865 0.22347 Eigenvalues --- 0.22790 0.22824 0.23239 0.23674 0.24336 Eigenvalues --- 0.24743 0.24912 0.25302 0.26155 0.26834 Eigenvalues --- 0.27885 0.28594 0.29017 0.30290 0.31107 Eigenvalues --- 0.31961 0.32970 0.33328 0.33818 0.34440 Eigenvalues --- 0.34516 0.34655 0.34822 0.34977 0.35241 Eigenvalues --- 0.35333 0.35494 0.35505 0.35583 0.35690 Eigenvalues --- 0.35852 0.35996 0.36176 0.36444 0.36786 Eigenvalues --- 0.37722 0.38089 0.38613 0.39558 0.40911 Eigenvalues --- 0.41686 0.42464 0.42883 0.43447 0.43908 Eigenvalues --- 0.45002 0.45592 0.45851 0.46176 0.46884 Eigenvalues --- 0.47506 0.48371 0.48600 0.49438 0.49575 Eigenvalues --- 0.50773 0.52492 0.53430 0.53915 0.59314 Eigenvalues --- 0.60741 0.64824 1.26063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-6.65595232D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00653 0.83467 0.02561 0.00516 0.12803 Iteration 1 RMS(Cart)= 0.00015593 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 3.27610 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24694 R3 2.56046 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54047 0.00001 0.00001 0.00000 0.00002 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84046 0.00001 0.00001 0.00000 0.00001 1.84047 R7 2.55539 0.00001 0.00003 0.00000 0.00003 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 -0.00001 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49656 -0.00001 -0.00003 0.00000 -0.00003 2.49653 R13 2.46183 0.00001 0.00001 0.00000 0.00001 2.46184 R14 2.60710 0.00000 -0.00001 0.00000 -0.00001 2.60710 R15 2.19163 0.00001 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93590 -0.00001 -0.00006 0.00000 -0.00006 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 0.00002 0.00005 0.00000 0.00005 2.95538 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06357 -0.00001 -0.00002 0.00000 -0.00002 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71279 0.00002 0.00006 0.00000 0.00005 2.71284 R33 2.64592 -0.00001 -0.00002 0.00000 -0.00002 2.64589 R34 2.64513 -0.00001 -0.00001 0.00000 -0.00001 2.64512 R35 2.61838 0.00001 0.00003 0.00000 0.00003 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64486 0.00000 -0.00001 0.00000 -0.00001 2.64484 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64378 0.00001 0.00001 0.00000 0.00001 2.64379 R40 2.61942 0.00001 0.00002 0.00000 0.00002 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63588 0.00001 0.00000 0.00000 0.00001 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61728 0.00000 -0.00001 0.00000 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 1.86164 0.00001 0.00003 0.00000 0.00003 1.86167 A3 1.91282 0.00000 -0.00002 0.00000 -0.00002 1.91280 A4 2.11197 0.00000 -0.00003 0.00000 -0.00003 2.11195 A5 2.25647 0.00001 0.00004 0.00000 0.00004 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95794 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00929 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15123 A12 1.92896 0.00000 0.00002 0.00000 0.00002 1.92898 A13 2.14438 -0.00001 -0.00004 0.00000 -0.00005 2.14433 A14 2.20982 0.00000 0.00003 0.00000 0.00002 2.20985 A15 1.95456 0.00000 0.00001 0.00000 0.00001 1.95457 A16 1.90150 0.00000 0.00003 0.00000 0.00003 1.90153 A17 1.85950 0.00000 -0.00003 0.00000 -0.00003 1.85947 A18 1.93089 0.00000 0.00003 0.00000 0.00002 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89742 0.00000 -0.00003 0.00000 -0.00004 1.89739 A21 1.91407 -0.00001 -0.00007 -0.00001 -0.00007 1.91399 A22 1.92937 0.00001 0.00003 0.00001 0.00004 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86924 A24 1.91526 0.00000 0.00002 0.00000 0.00001 1.91527 A25 1.90791 0.00000 0.00002 0.00001 0.00003 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94379 0.00000 0.00002 0.00000 0.00002 1.94381 A28 1.92670 0.00000 0.00001 0.00000 0.00001 1.92672 A29 1.88492 0.00000 -0.00002 -0.00001 -0.00002 1.88489 A30 1.91492 0.00000 0.00002 0.00000 0.00002 1.91493 A31 1.90249 0.00000 -0.00001 0.00000 -0.00001 1.90248 A32 1.88985 0.00000 -0.00002 0.00000 -0.00002 1.88984 A33 1.92238 0.00000 0.00003 0.00000 0.00003 1.92241 A34 1.92578 0.00000 -0.00001 0.00000 -0.00001 1.92577 A35 1.92868 -0.00001 -0.00004 0.00000 -0.00004 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89101 0.00000 0.00001 0.00000 0.00001 1.89103 A39 1.98466 0.00000 0.00001 0.00000 0.00001 1.98467 A40 2.14567 0.00000 -0.00001 0.00000 -0.00001 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11007 0.00000 0.00001 0.00000 0.00001 2.11008 A44 2.24693 0.00000 -0.00002 0.00000 -0.00002 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08170 0.00001 0.00002 0.00000 0.00003 2.08173 A47 2.20850 -0.00001 -0.00003 0.00000 -0.00003 2.20847 A48 2.11349 0.00000 -0.00001 0.00000 -0.00001 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00001 0.00000 0.00001 2.10638 A52 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09323 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09527 0.00000 -0.00001 0.00000 -0.00001 2.09526 A62 2.09967 0.00000 0.00002 0.00000 0.00002 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08506 0.00000 -0.00002 0.00000 -0.00002 2.08505 A65 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09902 -0.00001 -0.00002 0.00000 -0.00002 2.09900 A67 2.13982 0.00001 0.00003 0.00000 0.00003 2.13985 A68 2.04391 0.00000 -0.00001 0.00000 -0.00001 2.04390 A69 2.09308 0.00000 0.00001 0.00000 0.00001 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00001 2.11852 A80 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08393 0.00001 0.00001 0.00000 0.00002 2.08395 A82 2.05156 -0.00001 -0.00001 0.00000 -0.00001 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14118 0.00000 0.00002 -0.00001 0.00000 3.14118 A85 3.14219 0.00000 0.00006 -0.00001 0.00005 3.14224 D1 0.00017 0.00000 -0.00005 0.00001 -0.00004 0.00013 D2 3.12778 0.00000 0.00009 0.00001 0.00009 3.12787 D3 0.00806 0.00000 0.00008 -0.00001 0.00007 0.00813 D4 -3.11270 0.00000 -0.00001 -0.00001 -0.00002 -3.11271 D5 1.25624 0.00000 0.00003 0.00001 0.00004 1.25628 D6 -0.85781 0.00000 0.00004 0.00001 0.00004 -0.85776 D7 -2.95839 0.00000 0.00002 0.00001 0.00003 -2.95836 D8 0.00529 0.00000 0.00002 0.00000 0.00002 0.00531 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00647 0.00000 0.00000 0.00001 0.00001 -0.00646 D11 -3.14112 0.00000 -0.00002 0.00000 -0.00001 -3.14113 D12 -3.08078 0.00000 0.00002 0.00001 0.00003 -3.08075 D13 0.06775 0.00000 0.00000 0.00001 0.00001 0.06777 D14 -1.58727 0.00000 0.00000 -0.00002 -0.00002 -1.58729 D15 2.55422 0.00000 -0.00006 -0.00003 -0.00008 2.55414 D16 0.51011 0.00000 -0.00001 -0.00002 -0.00003 0.51007 D17 1.48037 0.00000 -0.00002 -0.00003 -0.00005 1.48032 D18 -0.66133 0.00000 -0.00008 -0.00003 -0.00011 -0.66144 D19 -2.70545 0.00000 -0.00003 -0.00003 -0.00006 -2.70551 D20 -0.00261 0.00000 -0.00003 -0.00001 -0.00004 -0.00265 D21 3.13198 0.00000 0.00004 0.00000 0.00004 3.13202 D22 -0.00109 0.00000 0.00004 0.00001 0.00005 -0.00104 D23 -3.13554 0.00000 -0.00004 0.00000 -0.00004 -3.13558 D24 0.00448 0.00000 -0.00002 -0.00001 -0.00003 0.00444 D25 3.13880 0.00000 0.00000 -0.00001 -0.00001 3.13879 D26 -0.00837 0.00000 0.00001 0.00000 0.00001 -0.00837 D27 -3.13592 0.00000 -0.00013 0.00000 -0.00013 -3.13605 D28 0.01499 0.00000 0.00005 0.00000 0.00005 0.01504 D29 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13659 D30 0.94794 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0.00001 0.00004 -0.02974 D49 -3.13888 0.00000 -0.00001 0.00001 0.00001 -3.13887 D50 2.04277 -0.00001 -0.00005 0.00001 -0.00004 2.04273 D51 -1.06633 -0.00001 -0.00008 0.00001 -0.00007 -1.06640 D52 -2.13161 0.00000 -0.00001 0.00001 0.00000 -2.13161 D53 1.04247 0.00000 -0.00004 0.00001 -0.00003 1.04244 D54 1.00620 0.00000 -0.00006 0.00001 -0.00005 1.00615 D55 3.10292 0.00000 -0.00004 0.00001 -0.00003 3.10289 D56 -1.08928 0.00000 -0.00005 0.00001 -0.00004 -1.08933 D57 -1.13232 0.00000 -0.00009 0.00000 -0.00009 -1.13241 D58 0.96440 0.00000 -0.00007 0.00000 -0.00007 0.96433 D59 3.05539 0.00000 -0.00009 0.00000 -0.00008 3.05531 D60 3.08415 0.00000 -0.00007 0.00000 -0.00007 3.08407 D61 -1.10232 0.00000 -0.00006 0.00000 -0.00005 -1.10237 D62 0.98867 0.00000 -0.00007 0.00000 -0.00007 0.98860 D63 2.36922 0.00000 -0.00009 0.00001 -0.00008 2.36914 D64 -0.78770 0.00000 0.00005 0.00001 0.00007 -0.78763 D65 -1.76535 0.00000 -0.00005 0.00002 -0.00004 -1.76539 D66 1.36092 0.00000 0.00009 0.00001 0.00011 1.36103 D67 0.30918 0.00000 -0.00007 0.00002 -0.00005 0.30913 D68 -2.84774 0.00000 0.00008 0.00001 0.00010 -2.84764 D69 -0.01456 0.00000 -0.00009 0.00001 -0.00008 -0.01464 D70 3.13788 0.00000 -0.00003 -0.00001 -0.00004 3.13785 D71 3.10411 0.00000 0.00001 0.00001 0.00002 3.10412 D72 -0.02663 0.00000 0.00006 -0.00001 0.00005 -0.02658 D73 2.83194 0.00000 0.00023 -0.00001 0.00022 2.83216 D74 -0.30766 0.00000 0.00025 -0.00001 0.00024 -0.30742 D75 -0.32100 0.00000 0.00017 0.00001 0.00018 -0.32082 D76 2.82258 0.00000 0.00019 0.00001 0.00020 2.82278 D77 3.13211 0.00000 -0.00001 0.00001 -0.00001 3.13210 D78 -0.02834 0.00000 -0.00001 0.00000 0.00000 -0.02834 D79 -0.01146 0.00000 -0.00004 0.00001 -0.00003 -0.01149 D80 3.11128 0.00000 -0.00003 0.00000 -0.00003 3.11125 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00038 0.00000 0.00002 -0.00001 0.00001 -0.00037 D83 0.00781 0.00000 0.00002 0.00000 0.00002 0.00783 D84 -3.14002 0.00000 0.00005 -0.00001 0.00004 -3.13999 D85 0.00726 0.00000 0.00002 0.00000 0.00001 0.00727 D86 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D87 -3.11573 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00001 0.00000 0.00001 0.01613 D89 3.13838 0.00000 -0.00001 0.00001 0.00000 3.13837 D90 0.00068 0.00000 0.00002 0.00000 0.00002 0.00069 D91 0.00650 0.00000 -0.00001 0.00001 0.00000 0.00650 D92 -3.13120 0.00000 0.00002 0.00000 0.00002 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 -0.00001 3.14121 D94 0.00262 0.00000 -0.00001 0.00000 -0.00002 0.00260 D95 -0.00427 0.00000 -0.00003 0.00000 -0.00002 -0.00429 D96 3.14032 0.00000 -0.00004 0.00000 -0.00004 3.14028 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13536 0.00000 -0.00001 0.00000 -0.00001 -3.13537 D99 3.13856 0.00000 0.00002 0.00000 0.00002 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10926 0.00000 -0.00003 0.00000 -0.00003 -3.10929 D102 0.02671 0.00000 -0.00002 0.00000 -0.00002 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00001 0.00000 0.00001 3.13757 D105 -0.02275 0.00000 0.00006 0.00000 0.00005 -0.02270 D106 3.10814 0.00000 0.00004 -0.00001 0.00004 3.10818 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00351 0.00000 -0.00001 0.00000 -0.00001 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14055 0.00000 -0.00002 0.00000 -0.00001 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 0.00000 0.00031 D115 -0.00090 0.00000 -0.00002 0.00000 -0.00002 -0.00092 D116 3.13996 0.00000 -0.00001 0.00000 -0.00001 3.13996 D117 0.00060 0.00000 0.00003 0.00000 0.00002 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14118 D119 -3.14026 0.00000 0.00002 0.00000 0.00001 -3.14025 D120 0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00031 D121 3.13192 0.00000 -0.00004 0.00000 -0.00003 3.13189 D122 0.00084 0.00000 -0.00003 0.00000 -0.00002 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000865 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-8.531800D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992627 7.927617 6.675679 2 9 0 -2.010694 10.811518 2.836263 3 9 0 2.407145 9.474652 -0.004209 4 8 0 1.072940 8.393802 4.466365 5 7 0 1.118802 11.166262 5.086179 6 7 0 2.148021 10.902809 5.922802 7 7 0 2.708309 12.540786 4.467693 8 7 0 -0.510844 7.358513 6.485681 9 7 0 3.788334 4.283112 11.980833 10 6 0 3.072191 11.751592 5.513095 11 6 0 1.473267 12.138037 4.227307 12 6 0 -0.104766 10.395527 5.143726 13 6 0 -0.064911 9.168878 4.191181 14 6 0 -1.364982 8.318332 4.370702 15 6 0 -1.372407 7.102775 3.432546 16 6 0 -1.498522 7.858751 5.799088 17 6 0 -2.208933 7.236685 8.039746 18 6 0 -0.890529 7.008249 7.764938 19 6 0 2.997316 4.745867 11.270064 20 6 0 0.110090 6.430791 8.681510 21 6 0 -0.108061 6.400880 10.064234 22 6 0 0.832898 5.846150 10.916736 23 6 0 2.017502 5.318130 10.390657 24 6 0 2.251321 5.350660 9.011683 25 6 0 1.300991 5.904208 8.167965 26 6 0 0.060033 9.653239 2.749258 27 6 0 1.185283 9.327925 1.994017 28 6 0 1.309283 9.803250 0.698674 29 6 0 0.347714 10.603648 0.104555 30 6 0 -0.780542 10.934493 0.846700 31 6 0 -0.902829 10.458346 2.140733 32 1 0 4.040918 11.807728 5.989008 33 1 0 0.809265 12.516242 3.463418 34 1 0 0.910308 7.951752 5.318829 35 1 0 -2.220208 8.955215 4.134375 36 1 0 -2.757273 7.023185 8.945074 37 1 0 -1.011124 6.828746 10.485452 38 1 0 0.658515 5.828411 11.986347 39 1 0 3.170245 4.942058 8.607159 40 1 0 1.476026 5.925943 7.098847 41 1 0 1.959714 8.708928 2.426482 42 1 0 0.479557 10.958138 -0.910430 43 1 0 -1.564784 11.557513 0.433691 44 1 0 -0.944811 11.045854 4.897821 45 1 0 -0.212253 10.060370 6.175711 46 1 0 -0.492015 6.482621 3.613534 47 1 0 -2.267971 6.499892 3.599355 48 1 0 -1.364267 7.424928 2.388885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901244 0.000000 3 F 8.727643 5.419667 0.000000 4 O 4.650508 4.243982 4.788985 0.000000 5 N 5.469843 3.870621 5.516649 2.841269 0.000000 6 N 5.987057 5.179765 6.102150 3.093885 1.352271 7 N 7.658799 5.284025 5.430450 4.457792 2.190519 8 N 2.553277 5.243191 7.423704 2.767279 4.371877 9 N 9.349252 12.644049 13.133964 8.985453 10.101506 10 C 7.263360 5.821073 6.005613 4.045665 2.083411 11 C 6.608053 3.979025 5.086401 3.773156 1.344489 12 C 4.095998 3.021588 5.801633 2.419238 1.447226 13 C 4.035465 2.884465 4.879124 1.403985 2.488320 14 C 2.848649 2.997904 5.891168 2.440965 3.846010 15 C 3.717982 3.810215 5.632237 2.952161 5.045052 16 C 1.733638 4.214200 7.179389 2.945309 4.277646 17 C 1.718209 6.316246 9.540539 4.987851 5.936241 18 C 2.539791 6.325461 8.793034 4.081121 5.338749 19 C 8.192149 11.532617 12.240054 7.956190 9.109924 20 C 3.986314 7.606274 9.485951 4.748467 6.030638 21 C 4.704674 8.678555 10.823488 6.058270 6.999650 22 C 6.078956 9.901259 11.615133 6.939411 7.898147 23 C 6.761056 10.172145 11.201863 6.741601 7.946434 24 C 6.292584 9.280170 9.915539 5.595463 7.107279 25 C 4.975566 7.967182 8.986438 4.466757 6.100804 26 C 5.264341 2.374256 3.622487 2.358097 2.978495 27 C 6.429133 3.622802 2.346781 2.645320 3.597967 28 C 7.599277 4.075309 1.344367 4.029628 4.598291 29 C 7.842110 3.614904 2.351110 4.943153 5.072247 30 C 6.921822 2.342383 3.607842 4.795048 4.651280 31 C 5.597998 1.354938 4.065016 3.684369 3.641948 32 H 8.062105 6.895958 6.635594 4.773074 3.124955 33 H 6.769673 3.354337 4.881488 4.250876 2.133450 34 H 4.132133 4.782640 5.735371 0.973936 3.229655 35 H 2.847949 2.274830 6.229774 3.357116 4.116266 36 H 2.454291 7.226785 10.619349 6.050451 6.861495 37 H 4.432634 8.681688 11.345411 6.559125 7.245880 38 H 6.777957 10.755467 12.654099 7.956325 8.735952 39 H 7.115136 9.726044 9.761270 5.784410 7.439519 40 H 4.914735 7.361771 7.994605 3.630807 5.624890 41 H 6.572047 4.511424 2.587429 2.246508 3.717474 42 H 8.876326 4.501172 2.595682 5.986472 6.034175 43 H 7.360523 2.554936 4.506250 5.764470 5.385198 44 H 4.132522 2.332604 6.142815 3.360187 2.075686 45 H 3.539645 3.866591 6.737634 2.711279 2.044941 46 H 4.209252 4.652944 5.517739 2.613239 5.167195 47 H 3.468039 4.386186 6.609960 3.937040 5.954485 48 H 4.613118 3.476637 4.914449 3.345836 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466367 6.425821 0.000000 9 N 9.121994 11.216190 7.624810 0.000000 10 C 1.319994 1.359449 5.751801 9.905690 0.000000 11 C 2.203584 1.321106 5.646308 11.277258 2.087857 12 C 2.437077 3.601742 3.345026 9.963126 3.473961 13 C 3.301832 4.374582 2.956520 9.969799 4.273087 14 C 4.629225 5.867727 2.474659 10.037617 5.725456 15 C 5.747612 6.877189 3.182661 10.375788 6.759781 16 C 4.751723 6.433622 1.302750 8.885383 6.010609 17 C 6.074945 8.066741 2.305095 7.760347 7.393147 18 C 5.271987 7.377833 1.379617 6.862354 6.578241 19 C 8.198929 10.349711 6.482547 1.159762 9.067991 20 C 5.635830 7.863780 2.463309 5.387721 6.864679 21 C 6.519873 8.772210 3.726303 4.831169 7.710836 22 C 7.227636 9.482903 4.871050 3.508561 8.311920 23 C 7.153140 9.366188 5.079816 2.595336 8.142015 24 C 6.354386 8.517898 4.247554 3.509690 7.340700 25 C 5.544748 7.727659 2.868419 4.832474 6.661635 26 C 3.999062 4.278354 4.421824 11.311962 4.595104 27 C 4.340792 4.331415 5.189459 11.487495 4.671027 28 C 5.404074 4.863834 6.540570 12.802528 5.484754 29 C 6.097754 5.325588 7.210187 13.886434 6.163835 30 C 5.860400 5.278622 6.682700 13.750797 6.106263 31 C 4.879475 4.774057 5.351747 12.528692 5.370857 32 H 2.099124 2.151190 6.384414 9.622142 1.080776 33 H 3.231718 2.148381 6.122004 12.214977 3.147491 34 H 3.256601 5.001647 1.932136 8.131683 4.376101 35 H 5.106174 6.103909 3.316628 10.931516 6.142482 36 H 6.946043 8.964566 3.347760 7.718083 8.253421 37 H 6.884472 9.092579 4.065599 5.634822 8.101370 38 H 8.045790 10.285319 5.828030 3.490523 9.100160 39 H 6.616742 8.665404 4.887775 3.492552 7.480147 40 H 5.157892 7.224793 2.525051 5.646190 6.245041 41 H 4.131927 4.405686 4.940079 10.687251 4.474661 42 H 7.034194 6.032936 8.284966 14.889213 6.972302 43 H 6.659121 5.958131 7.441033 14.659785 6.880375 44 H 3.261388 3.970530 4.038083 10.876875 4.124674 45 H 2.518840 4.195171 2.735923 9.114871 3.753247 46 H 5.642745 6.904565 3.002794 9.652509 6.638822 47 H 6.654703 7.874628 3.486489 10.575544 7.730465 48 H 6.076215 6.861437 4.185270 11.332510 6.939947 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344129 1.553576 0.000000 14 C 4.760921 2.549598 1.563919 0.000000 15 C 5.838096 3.921386 2.560050 1.535503 0.000000 16 C 5.441903 2.967707 2.521317 1.506431 2.487555 17 C 7.219178 4.774173 4.810577 3.917154 4.684443 18 C 6.664615 4.354518 4.256959 3.669095 4.360133 19 C 10.323144 8.892332 8.891054 8.910293 9.277725 20 C 7.366874 5.318008 5.262205 4.931704 5.495542 21 C 8.335784 6.337872 6.492799 6.137816 6.787527 22 C 9.205779 7.409702 7.555109 7.334365 7.902884 23 C 9.208377 7.603569 7.589348 7.528762 7.943032 24 C 8.340510 6.779596 6.571222 6.589645 6.879541 25 C 7.376929 5.594114 5.323398 5.230163 5.568466 26 C 3.218087 2.512296 1.526223 2.538055 3.003936 27 C 3.601007 3.567166 2.532945 3.629293 3.682721 28 C 4.234309 4.702001 3.806368 4.779170 4.685944 29 C 4.540738 5.063724 4.350786 5.133811 5.127421 30 C 4.237532 4.383103 3.849036 4.427693 4.660361 31 C 3.580641 3.107865 2.563040 3.125062 3.626174 32 H 3.131377 4.460438 5.201302 6.634648 7.614208 33 H 1.080493 2.855927 3.535345 4.813831 5.836631 34 H 4.362719 2.651994 1.924588 2.492041 3.080521 35 H 4.876551 2.751070 2.166607 1.092192 2.154731 36 H 8.143495 5.732253 5.869609 4.953863 5.684378 37 H 8.574680 6.486712 6.781547 6.303510 7.067468 38 H 10.033838 8.262119 8.511562 8.263915 8.883477 39 H 8.593308 7.243024 6.916148 7.065060 7.216717 40 H 6.843673 5.128214 4.620134 4.608429 4.789600 41 H 3.903638 3.806588 2.724853 3.871196 3.833395 42 H 5.364323 6.108254 5.433629 6.185568 6.095492 43 H 4.894721 5.066192 4.698290 5.102183 5.373530 44 H 2.736704 1.090445 2.190115 2.809587 4.228208 45 H 3.309675 1.090355 2.180556 2.760714 4.197414 46 H 6.018536 4.219275 2.780660 2.169149 1.091988 47 H 6.795577 4.715985 3.511014 2.171886 1.092396 48 H 5.800413 4.242635 2.824528 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735255 6.613936 5.702597 0.000000 20 C 3.596535 2.537557 1.474720 4.227960 0.000000 21 C 4.717017 3.034928 2.503581 3.719738 1.400147 22 C 5.972972 4.411733 3.775513 2.453603 2.420845 23 C 6.316620 5.202922 4.267030 1.435575 2.792386 24 C 5.538286 4.939192 3.764730 2.454091 2.420861 25 C 4.155609 3.756528 2.486784 3.720523 1.399737 26 C 3.866619 6.243172 5.749486 10.262263 6.751170 27 C 4.882607 7.241880 6.556937 10.503512 7.366953 28 C 6.138328 8.535598 7.910960 11.839799 8.748555 29 C 6.585648 8.991114 8.552287 12.884198 9.541140 30 C 5.873826 8.213038 7.955470 12.697157 9.080793 31 C 4.527285 6.847143 6.598106 11.453743 7.747837 32 H 6.805578 8.010031 7.106905 8.879670 7.184179 33 H 5.698549 7.610914 7.192382 11.229871 8.046741 34 H 2.457999 4.200520 3.180669 7.074637 3.776413 35 H 2.119984 4.266778 4.328939 9.790772 5.699074 36 H 3.489964 1.079758 2.208546 6.611130 2.939756 37 H 4.822911 2.753659 2.729095 4.584930 2.160948 38 H 6.859830 5.077515 4.648855 2.674874 3.403760 39 H 6.179786 5.875613 4.633396 2.675716 3.403880 40 H 3.777970 4.022718 2.686195 4.594121 2.150692 41 H 4.904760 7.145198 6.286120 9.746353 6.909153 42 H 7.650923 10.058968 9.630201 13.903087 10.613137 43 H 6.517109 8.771348 8.654340 13.588165 9.854694 44 H 3.358051 5.097006 4.952330 9.789570 6.060357 45 H 2.577491 3.928684 3.507299 8.031046 4.422305 46 H 2.771902 4.807055 4.203481 8.591518 5.103880 47 H 2.697661 4.501492 4.416770 9.467820 5.611439 48 H 3.440307 5.716741 5.412947 10.250664 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407679 1.399590 0.000000 24 C 2.788818 2.426244 1.399034 0.000000 25 C 2.414115 2.788947 2.407745 1.386147 0.000000 26 C 8.007183 9.044276 9.000880 7.907712 6.705042 27 C 8.681518 9.584459 9.342088 8.136506 7.060656 28 C 10.064726 10.967878 10.702915 9.477295 8.425728 29 C 10.819714 11.822540 11.684553 10.514492 9.381474 30 C 10.294116 11.397370 11.421896 10.345933 9.123457 31 C 8.937369 10.064955 10.149453 9.123984 7.869213 32 H 7.940750 8.373428 8.098371 7.350711 6.863425 33 H 9.044884 10.002131 10.062768 9.176510 8.129794 34 H 5.095209 5.981313 5.821107 4.711812 3.530247 35 H 6.793308 8.061523 8.386158 7.534954 6.162575 36 H 2.942466 4.261711 5.272134 5.280889 4.280831 37 H 1.084443 2.133522 3.385782 3.873019 3.401675 38 H 2.147062 1.083879 2.157189 3.407918 3.872799 39 H 3.872792 3.408037 2.156643 1.083982 2.147728 40 H 3.395353 3.872500 3.390966 2.142657 1.083569 41 H 8.242454 9.030483 8.656150 7.397829 6.423783 42 H 11.897779 12.889496 12.723582 11.533919 10.422773 43 H 11.020902 12.176320 12.284293 11.254761 9.999575 44 H 6.997698 8.150123 8.470737 7.718443 6.494151 45 H 5.340725 6.428787 6.725060 6.024393 4.851048 46 H 6.462634 7.449647 7.320048 6.160133 4.928719 47 H 6.816868 7.974135 8.116873 7.144091 5.827909 48 H 7.844598 8.946749 8.938866 7.825377 6.543237 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380964 1.390395 0.000000 31 C 1.394849 2.378989 2.720684 2.393949 1.384266 32 H 5.566440 5.501276 6.282308 7.050983 7.102982 33 H 3.044365 3.530708 3.905657 3.892687 3.446249 34 H 3.196986 3.608856 4.993301 5.876880 5.635216 35 H 2.757768 4.039482 4.998051 5.054800 4.098657 36 H 7.296748 8.317017 9.605662 10.030725 9.208119 37 H 8.305048 9.120009 10.488707 11.129211 10.479306 38 H 10.015553 10.600507 11.984757 12.809234 12.338343 39 H 8.135334 8.179827 9.467761 10.597857 10.570843 40 H 5.900567 6.141442 7.484886 8.489648 8.322680 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162369 1.083405 44 H 2.750529 3.990070 4.925225 4.984131 4.055979 45 H 3.461282 4.469468 5.690265 6.121082 5.430046 46 H 3.332349 3.678576 4.771547 5.477312 5.249551 47 H 4.010718 4.743400 5.667704 5.991348 5.427268 48 H 2.669057 3.205858 3.957410 4.272388 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408642 0.000000 33 H 2.985917 4.162232 0.000000 34 H 4.435175 5.011827 4.928217 0.000000 35 H 2.823030 7.125882 4.723220 3.494281 0.000000 36 H 7.844639 8.823014 8.540634 5.240518 5.211910 37 H 9.100553 8.398297 9.217938 5.625569 6.805875 38 H 10.991370 9.119263 10.834673 7.001984 8.928461 39 H 9.425181 7.399339 9.455187 4.997869 8.072683 40 H 7.126326 6.511974 7.555988 2.755431 5.623764 41 H 3.366938 5.159997 4.110281 3.168634 4.522091 42 H 3.386794 7.810720 4.654776 6.930193 6.062218 43 H 2.135496 7.896079 3.966676 6.556841 4.571280 44 H 2.819302 5.160294 2.701172 3.632104 2.565202 45 H 4.112946 4.601910 3.798859 2.537845 3.069252 46 H 4.259613 7.385603 6.174176 2.651959 3.061315 47 H 4.434022 8.584035 6.759018 3.894348 2.513392 48 H 3.078332 7.834912 5.639179 3.746439 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726989 2.457855 0.000000 39 H 6.291322 4.956956 4.302711 0.000000 40 H 4.746926 4.297681 4.956360 2.472532 0.000000 41 H 8.220933 8.792494 10.068839 7.338628 5.459849 42 H 11.094678 12.212294 13.880670 11.576594 9.511280 43 H 9.717294 11.122305 13.085470 11.532143 9.240422 44 H 5.987249 7.000716 8.946484 8.243131 6.076056 45 H 4.834356 5.445683 7.240940 6.599269 4.560258 46 H 5.817983 6.900183 8.476775 6.381361 4.041099 47 H 5.393512 7.007578 8.908246 7.555074 5.156876 48 H 6.714572 8.126164 9.937394 8.086617 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472696 5.980994 4.535925 0.000000 45 H 4.538783 7.176209 6.086179 1.772237 0.000000 46 H 3.518027 6.437426 6.084140 4.762092 4.409457 47 H 4.912107 6.911080 6.007947 4.909434 4.851865 48 H 3.563555 5.173851 4.576160 4.425134 4.755286 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5114286345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4689741716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000001 -0.000044 0.000061 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2952 903. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000168 0.000001820 0.000001559 2 9 0.000000288 0.000001832 0.000001436 3 9 -0.000001657 -0.000000262 -0.000000337 4 8 -0.000000510 -0.000000855 -0.000000529 5 7 0.000002283 -0.000000031 0.000000770 6 7 0.000001075 -0.000001484 -0.000000447 7 7 0.000001925 -0.000000245 0.000000765 8 7 0.000000214 -0.000000344 0.000000386 9 7 0.000000574 -0.000003713 -0.000001800 10 6 0.000001424 -0.000001990 -0.000000750 11 6 0.000001903 -0.000001134 -0.000000953 12 6 0.000000287 0.000001635 0.000000503 13 6 0.000000396 -0.000000002 0.000000582 14 6 -0.000000514 0.000000984 -0.000000007 15 6 -0.000001147 0.000001174 0.000000113 16 6 0.000000120 0.000001437 0.000000457 17 6 0.000000265 0.000000286 0.000000947 18 6 -0.000000327 0.000001253 0.000000239 19 6 -0.000000172 -0.000001737 -0.000000548 20 6 -0.000000081 -0.000000828 -0.000000393 21 6 0.000000485 -0.000000300 0.000000292 22 6 -0.000001832 -0.000000236 -0.000000342 23 6 0.000000721 -0.000002737 -0.000001855 24 6 -0.000000466 -0.000001632 -0.000002439 25 6 -0.000000881 -0.000000783 -0.000001022 26 6 -0.000000078 0.000000839 0.000001230 27 6 -0.000001007 0.000000121 0.000000391 28 6 -0.000000104 0.000000102 -0.000000559 29 6 -0.000000980 0.000001216 0.000000511 30 6 -0.000000266 0.000001298 0.000000497 31 6 0.000000323 0.000001001 0.000000983 32 1 0.000002087 -0.000002238 -0.000000584 33 1 0.000001176 0.000000306 0.000000129 34 1 -0.000000644 0.000000143 -0.000000862 35 1 -0.000000634 0.000001366 0.000001092 36 1 0.000000440 0.000001160 0.000000210 37 1 0.000001172 -0.000000240 0.000000232 38 1 0.000000515 -0.000001296 -0.000000281 39 1 -0.000000646 -0.000002261 -0.000001800 40 1 -0.000000709 -0.000000849 -0.000000716 41 1 -0.000000811 -0.000000453 -0.000000492 42 1 -0.000000786 0.000001072 0.000000370 43 1 -0.000000027 0.000001859 0.000001137 44 1 0.000001011 0.000001025 0.000001085 45 1 0.000001147 -0.000000187 0.000000197 46 1 -0.000001845 0.000000751 -0.000000126 47 1 -0.000001791 0.000001748 0.000000579 48 1 -0.000001750 0.000001411 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002135 RMS 0.000000338 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -8.38D-09 DEPred=-8.53D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 6.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00097 0.00237 0.00277 0.00327 0.00450 Eigenvalues --- 0.00559 0.00829 0.00909 0.01162 0.01401 Eigenvalues --- 0.01482 0.01591 0.01834 0.01915 0.01930 Eigenvalues --- 0.02046 0.02065 0.02142 0.02152 0.02169 Eigenvalues --- 0.02182 0.02203 0.02228 0.02245 0.02282 Eigenvalues --- 0.02323 0.02346 0.02403 0.02539 0.02564 Eigenvalues --- 0.02785 0.02865 0.03463 0.03838 0.04216 Eigenvalues --- 0.04587 0.04825 0.05151 0.05165 0.05221 Eigenvalues --- 0.05409 0.05509 0.05722 0.06084 0.06875 Eigenvalues --- 0.07345 0.08014 0.08101 0.08783 0.09910 Eigenvalues --- 0.10862 0.12097 0.13653 0.13840 0.14208 Eigenvalues --- 0.14697 0.15057 0.15342 0.15634 0.15789 Eigenvalues --- 0.15913 0.15939 0.15969 0.16152 0.17599 Eigenvalues --- 0.18207 0.18562 0.19138 0.20061 0.20802 Eigenvalues --- 0.21694 0.21789 0.21869 0.22254 0.22300 Eigenvalues --- 0.22574 0.22916 0.23382 0.24016 0.24741 Eigenvalues --- 0.24865 0.24938 0.25636 0.26830 0.27188 Eigenvalues --- 0.27747 0.28843 0.29124 0.29898 0.31314 Eigenvalues --- 0.32438 0.32808 0.33405 0.33842 0.34448 Eigenvalues --- 0.34501 0.34740 0.34892 0.35119 0.35265 Eigenvalues --- 0.35436 0.35449 0.35530 0.35566 0.35630 Eigenvalues --- 0.35895 0.36192 0.36265 0.36379 0.37317 Eigenvalues --- 0.37508 0.38450 0.39142 0.40468 0.41782 Eigenvalues --- 0.42335 0.43259 0.43460 0.43776 0.44601 Eigenvalues --- 0.45347 0.45565 0.46062 0.46481 0.47250 Eigenvalues --- 0.47365 0.48045 0.48431 0.48864 0.49651 Eigenvalues --- 0.51185 0.52364 0.53160 0.54568 0.59342 Eigenvalues --- 0.60667 0.64190 1.15976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-6.07740999D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30267 0.00615 0.62065 0.06068 0.00985 Iteration 1 RMS(Cart)= 0.00004568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27612 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00002 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11194 A5 2.25651 0.00000 0.00000 0.00001 0.00001 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 -0.00001 -0.00001 1.78562 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95794 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00001 0.00000 2.14434 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95457 0.00000 0.00000 -0.00001 -0.00001 1.95456 A16 1.90153 0.00000 0.00000 0.00002 0.00001 1.90154 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89737 A21 1.91399 0.00000 0.00000 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0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00002 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.042501D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992648 7.927596 6.675684 2 9 0 -2.010661 10.811589 2.836268 3 9 0 2.407124 9.474555 -0.004209 4 8 0 1.072906 8.393808 4.466384 5 7 0 1.118785 11.166262 5.086179 6 7 0 2.147999 10.902768 5.922796 7 7 0 2.708329 12.540753 4.467706 8 7 0 -0.510853 7.358541 6.485688 9 7 0 3.788367 4.283119 11.980815 10 6 0 3.072189 11.751533 5.513099 11 6 0 1.473277 12.138028 4.227313 12 6 0 -0.104795 10.395546 5.143723 13 6 0 -0.064937 9.168892 4.191182 14 6 0 -1.365005 8.318338 4.370695 15 6 0 -1.372404 7.102787 3.432532 16 6 0 -1.498538 7.858759 5.799087 17 6 0 -2.208941 7.236662 8.039743 18 6 0 -0.890531 7.008259 7.764943 19 6 0 2.997342 4.745886 11.270051 20 6 0 0.110099 6.430811 8.681514 21 6 0 -0.108069 6.400850 10.064235 22 6 0 0.832892 5.846112 10.916734 23 6 0 2.017523 5.318147 10.390652 24 6 0 2.251365 5.350737 9.011681 25 6 0 1.301024 5.904281 8.167967 26 6 0 0.060025 9.653241 2.749263 27 6 0 1.185260 9.327881 1.994020 28 6 0 1.309273 9.803197 0.698677 29 6 0 0.347732 10.603629 0.104556 30 6 0 -0.780507 10.934520 0.846703 31 6 0 -0.902811 10.458376 2.140735 32 1 0 4.040920 11.807640 5.989009 33 1 0 0.809282 12.516273 3.463436 34 1 0 0.910248 7.951769 5.318850 35 1 0 -2.220245 8.955203 4.134371 36 1 0 -2.757274 7.023143 8.945067 37 1 0 -1.011150 6.828667 10.485457 38 1 0 0.658488 5.828326 11.986341 39 1 0 3.170309 4.942181 8.607156 40 1 0 1.476078 5.926061 7.098855 41 1 0 1.959667 8.708848 2.426482 42 1 0 0.479587 10.958114 -0.910429 43 1 0 -1.564726 11.557572 0.433698 44 1 0 -0.944836 11.045872 4.897814 45 1 0 -0.212296 10.060398 6.175708 46 1 0 -0.492012 6.482632 3.613531 47 1 0 -2.267966 6.499898 3.599323 48 1 0 -1.364248 7.424945 2.388873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901308 0.000000 3 F 8.727634 5.419667 0.000000 4 O 4.650494 4.243975 4.788982 0.000000 5 N 5.469860 3.870571 5.516679 2.841259 0.000000 6 N 5.987048 5.179712 6.102158 3.093839 1.352271 7 N 7.658821 5.283982 5.430499 4.457776 2.190522 8 N 2.553278 5.243208 7.423670 2.767249 4.371852 9 N 9.349267 12.644064 13.133911 8.985442 10.101501 10 C 7.263357 5.821020 6.005633 4.045623 2.083408 11 C 6.608082 3.978979 5.086447 3.773147 1.344487 12 C 4.096019 3.021549 5.801652 2.419240 1.447226 13 C 4.035475 2.884456 4.879121 1.403986 2.488314 14 C 2.848663 2.997939 5.891144 2.440955 3.846011 15 C 3.718002 3.810264 5.632167 2.952139 5.045037 16 C 1.733646 4.214234 7.179362 2.945285 4.277639 17 C 1.718209 6.316293 9.540513 4.987826 5.936249 18 C 2.539796 6.325491 8.793001 4.081094 5.338737 19 C 8.192159 11.532628 12.239999 7.956172 9.109910 20 C 3.986322 7.606295 9.485910 4.748440 6.030620 21 C 4.704682 8.678593 10.823466 6.058261 6.999668 22 C 6.078967 9.901296 11.615110 6.939408 7.898170 23 C 6.761067 10.172161 11.201814 6.741583 7.946420 24 C 6.292595 9.280166 9.915463 5.595424 7.107223 25 C 4.975574 7.967179 8.986366 4.466711 6.100744 26 C 5.264356 2.374253 3.622487 2.358093 2.978487 27 C 6.429129 3.622800 2.346781 2.645316 3.597987 28 C 7.599277 4.075305 1.344370 4.029622 4.598305 29 C 7.842131 3.614902 2.351113 4.943150 5.072243 30 C 6.921863 2.342384 3.607844 4.795044 4.651256 31 C 5.598038 1.354938 4.065016 3.684364 3.641922 32 H 8.062093 6.895906 6.635604 4.773022 3.124954 33 H 6.769724 3.354305 4.881568 4.250896 2.133452 34 H 4.132092 4.782623 5.735370 0.973938 3.229642 35 H 2.847956 2.274899 6.229777 3.357118 4.116291 36 H 2.454289 7.226837 10.619320 6.050422 6.861507 37 H 4.432646 8.681749 11.345414 6.559131 7.245934 38 H 6.777965 10.755515 12.654090 7.956331 8.735998 39 H 7.115148 9.726024 9.761171 5.784360 7.439436 40 H 4.914746 7.361751 7.994509 3.630734 5.624787 41 H 6.572024 4.511424 2.587428 2.246507 3.717520 42 H 8.876349 4.501171 2.595686 5.986468 6.034170 43 H 7.360576 2.554935 4.506253 5.764465 5.385159 44 H 4.132554 2.332561 6.142842 3.360187 2.075694 45 H 3.539658 3.866556 6.737651 2.711283 2.044941 46 H 4.209262 4.652988 5.517666 2.613220 5.167180 47 H 3.468066 4.386244 6.609878 3.937019 5.954475 48 H 4.613143 3.476689 4.914366 3.345813 5.238164 6 7 8 9 10 6 N 0.000000 7 N 2.261472 0.000000 8 N 4.466306 6.425785 0.000000 9 N 9.121959 11.216141 7.624823 0.000000 10 C 1.319994 1.359452 5.751739 9.905628 0.000000 11 C 2.203583 1.321109 5.646285 11.277235 2.087856 12 C 2.437070 3.601747 3.345019 9.963147 3.473956 13 C 3.301802 4.374577 2.956513 9.969809 4.273062 14 C 4.629200 5.867730 2.474668 10.037637 5.725435 15 C 5.747565 6.877168 3.182678 10.375800 6.759734 16 C 4.751686 6.433613 1.302751 8.885399 6.010576 17 C 6.074926 8.066746 2.305091 7.760359 7.393127 18 C 5.271941 7.377809 1.379618 6.862364 6.578192 19 C 8.198884 10.349656 6.482555 1.159767 9.067921 20 C 5.635775 7.863738 2.463314 5.387729 6.864614 21 C 6.519863 8.772209 3.726312 4.831177 7.710817 22 C 7.227633 9.482903 4.871063 3.508568 8.311902 23 C 7.153093 9.366138 5.079826 2.595340 8.141947 24 C 6.354285 8.517797 4.247559 3.509692 7.340573 25 C 5.544640 7.727562 2.868420 4.832478 6.661510 26 C 3.999033 4.278352 4.421812 11.311954 4.595079 27 C 4.340785 4.331444 5.189430 11.487465 4.671028 28 C 5.404067 4.863862 6.540543 12.802492 5.484756 29 C 6.097735 5.325593 7.210175 13.886409 6.163821 30 C 5.860365 5.278601 6.682702 13.750789 6.106229 31 C 4.879437 4.774036 5.351750 12.528691 5.370821 32 H 2.099125 2.151190 6.384341 9.622054 1.080776 33 H 3.231720 2.148380 6.122006 12.214970 3.147490 34 H 3.256558 5.001632 1.932087 8.131687 4.376063 35 H 5.106176 6.103944 3.316631 10.931535 6.142493 36 H 6.946028 8.964575 3.347752 7.718090 8.253407 37 H 6.884504 9.092623 4.065613 5.634827 8.101396 38 H 8.045817 10.285349 5.828044 3.490535 9.100176 39 H 6.616608 8.665263 4.887778 3.492554 7.479980 40 H 5.157732 7.224649 2.525048 5.646191 6.244864 41 H 4.131945 4.405745 4.940036 10.687212 4.474689 42 H 7.034175 6.032940 8.284953 14.889182 6.972288 43 H 6.659076 5.958092 7.441041 14.659781 6.880328 44 H 3.261394 3.970551 4.038081 10.876899 4.124685 45 H 2.518838 4.195174 2.735920 9.114907 3.753243 46 H 5.642691 6.904537 3.002808 9.652510 6.638765 47 H 6.654663 7.874614 3.486520 10.575570 7.730425 48 H 6.076162 6.861409 4.185282 11.332513 6.939894 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344126 1.553577 0.000000 14 C 4.760928 2.549606 1.563919 0.000000 15 C 5.838084 3.921385 2.560040 1.535502 0.000000 16 C 5.441903 2.967711 2.521313 1.506436 2.487566 17 C 7.219193 4.774192 4.810580 3.917163 4.684454 18 C 6.664604 4.354525 4.256960 3.669108 4.360152 19 C 10.323114 8.892345 8.891057 8.910308 9.277734 20 C 7.366851 5.318013 5.262205 4.931719 5.495560 21 C 8.335798 6.337905 6.492816 6.137838 6.787543 22 C 9.205794 7.409740 7.555131 7.334390 7.902900 23 C 9.208350 7.603583 7.589354 7.528779 7.943045 24 C 8.340438 6.779578 6.571207 6.589653 6.879555 25 C 7.376858 5.594090 5.323378 5.230168 5.568481 26 C 3.218087 2.512294 1.526218 2.538054 3.003918 27 C 3.601039 3.567181 2.532942 3.629272 3.682663 28 C 4.234337 4.702010 3.806362 4.779151 4.685890 29 C 4.540745 5.063723 4.350780 5.133806 5.127396 30 C 4.237512 4.383088 3.849030 4.427705 4.660368 31 C 3.580619 3.107847 2.563032 3.125077 3.626187 32 H 3.131376 4.460434 5.201272 6.634621 7.614150 33 H 1.080494 2.855938 3.535369 4.813865 5.836654 34 H 4.362708 2.651985 1.924580 2.492016 3.080497 35 H 4.876590 2.751092 2.166621 1.092191 2.154728 36 H 8.143514 5.732274 5.869611 4.953870 5.684386 37 H 8.574734 6.486773 6.781583 6.303543 7.067489 38 H 10.033879 8.262174 8.511594 8.263943 8.883492 39 H 8.593204 7.242987 6.916120 7.065062 7.216730 40 H 6.843559 5.128157 4.620091 4.608427 4.789620 41 H 3.903697 3.806620 2.724854 3.871163 3.833310 42 H 5.364328 6.108252 5.433623 6.185564 6.095468 43 H 4.894682 5.066166 4.698281 5.102202 5.373555 44 H 2.736722 1.090442 2.190116 2.809598 4.228213 45 H 3.309674 1.090354 2.180559 2.760721 4.197419 46 H 6.018521 4.219279 2.780659 2.169153 1.091990 47 H 6.795571 4.715989 3.511006 2.171883 1.092395 48 H 5.800394 4.242627 2.824514 2.173883 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226570 1.365975 0.000000 19 C 7.735266 6.613942 5.702601 0.000000 20 C 3.596544 2.537561 1.474723 4.227962 0.000000 21 C 4.717032 3.034933 2.503585 3.719740 1.400148 22 C 5.972990 4.411740 3.775520 2.453604 2.420849 23 C 6.316633 5.202929 4.267036 1.435573 2.792389 24 C 5.538294 4.939201 3.764736 2.454090 2.420865 25 C 4.155614 3.756533 2.486787 3.720523 1.399738 26 C 3.866615 6.243175 5.749481 10.262250 6.751160 27 C 4.882584 7.241862 6.556913 10.503478 7.366923 28 C 6.138308 8.535583 7.910937 11.839759 8.748525 29 C 6.585645 8.991120 8.552282 12.884171 9.541127 30 C 5.873840 8.213063 7.955482 12.697146 9.080795 31 C 4.527299 6.847168 6.598119 11.453738 7.747842 32 H 6.805536 8.010001 7.106842 8.879573 7.184095 33 H 5.698573 7.610949 7.192394 11.229859 8.046741 34 H 2.457952 4.200473 3.180627 7.074633 3.776382 35 H 2.119984 4.266783 4.328947 9.790785 5.699085 36 H 3.489965 1.079755 2.208539 6.611131 2.939753 37 H 4.822934 2.753667 2.729102 4.584928 2.160949 38 H 6.859849 5.077519 4.648860 2.674880 3.403763 39 H 6.179790 5.875622 4.633403 2.675716 3.403885 40 H 3.777970 4.022724 2.686198 4.594119 2.150693 41 H 4.904722 7.145161 6.286080 9.746309 6.909108 42 H 7.650921 10.058974 9.630195 13.903055 10.613122 43 H 6.517131 8.771385 8.654360 13.588158 9.854703 44 H 3.358061 5.097035 4.952343 9.789585 6.060368 45 H 2.577494 3.928703 3.507310 8.031074 4.422320 46 H 2.771908 4.807053 4.203490 8.591517 5.103888 47 H 2.697682 4.501515 4.416804 9.467845 5.611473 48 H 3.440318 5.716754 5.412962 10.250665 6.539061 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407682 1.399592 0.000000 24 C 2.788823 2.426249 1.399037 0.000000 25 C 2.414116 2.788951 2.407747 1.386149 0.000000 26 C 8.007192 9.044287 9.000870 7.907679 6.705009 27 C 8.681508 9.584451 9.342058 8.136450 7.060600 28 C 10.064715 10.967868 10.702881 9.477234 8.425670 29 C 10.819719 11.822544 11.684532 10.514446 9.381431 30 C 10.294136 11.397389 11.421890 10.345905 9.123431 31 C 8.937392 10.064978 10.149454 9.123962 7.869193 32 H 7.940714 8.373394 8.098278 7.350554 6.863275 33 H 9.044914 10.002162 10.062761 9.176465 8.129752 34 H 5.095194 5.981311 5.821099 4.711790 3.530211 35 H 6.793327 8.061546 8.386173 7.534960 6.162578 36 H 2.942461 4.261709 5.272135 5.280894 4.280832 37 H 1.084441 2.133519 3.385781 3.873021 3.401676 38 H 2.147064 1.083879 2.157193 3.407924 3.872802 39 H 3.872797 3.408044 2.156647 1.083982 2.147731 40 H 3.395353 3.872502 3.390965 2.142655 1.083568 41 H 8.242430 9.030462 8.656107 7.397759 6.423711 42 H 11.897783 12.889498 12.723556 11.533869 10.422729 43 H 11.020929 12.176345 12.284293 11.254738 9.999557 44 H 6.997737 8.150166 8.470754 7.718430 6.494132 45 H 5.340768 6.428838 6.725087 6.024390 4.851036 46 H 6.462638 7.449651 7.320051 6.160140 4.928728 47 H 6.816895 7.974162 8.116902 7.144126 5.827947 48 H 7.844612 8.946761 8.938871 7.825380 6.543242 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405828 1.385358 0.000000 29 C 2.824976 2.428799 1.385003 0.000000 30 C 2.442930 2.786013 2.380963 1.390394 0.000000 31 C 1.394848 2.378988 2.720681 2.393947 1.384266 32 H 5.566410 5.501266 6.282301 7.050962 7.102944 33 H 3.044402 3.530777 3.905722 3.892725 3.446254 34 H 3.196977 3.608851 4.993296 5.876874 5.635207 35 H 2.757792 4.039488 4.998058 5.054823 4.098696 36 H 7.296751 8.316998 9.605647 10.030732 9.208148 37 H 8.305079 9.120021 10.488720 11.129242 10.479352 38 H 10.015575 10.600512 11.984760 12.809251 12.338374 39 H 8.135285 8.179752 9.467680 10.597790 10.570795 40 H 5.900511 6.141360 7.484804 8.489584 8.322635 41 H 2.145858 1.081634 2.146141 3.402921 3.867541 42 H 3.907949 3.404623 2.147425 1.083161 2.162384 43 H 3.410005 3.868921 3.377561 2.162369 1.083405 44 H 2.750534 3.990091 4.925241 4.984139 4.055972 45 H 3.461280 4.469481 5.690271 6.121080 5.430032 46 H 3.332336 3.678519 4.771493 5.477289 5.249559 47 H 4.010700 4.743338 5.667642 5.991318 5.427276 48 H 2.669033 3.205787 3.957343 4.272355 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408603 0.000000 33 H 2.985923 4.162230 0.000000 34 H 4.435163 5.011782 4.928229 0.000000 35 H 2.823074 7.125887 4.723284 3.494260 0.000000 36 H 7.844666 8.822989 8.540671 5.240469 5.211914 37 H 9.100599 8.398311 9.218004 5.625563 6.805906 38 H 10.991404 9.119267 10.834725 7.001988 8.928488 39 H 9.425142 7.399134 9.455113 4.997845 8.072684 40 H 7.126285 6.511770 7.555910 2.755372 5.623759 41 H 3.366939 5.160012 4.110370 3.168634 4.522084 42 H 3.386792 7.810700 4.654809 6.930187 6.062240 43 H 2.135495 7.896029 3.966653 6.556830 4.571325 44 H 2.819291 5.160306 2.701193 3.632090 2.565232 45 H 4.112930 4.601908 3.798862 2.537839 3.069262 46 H 4.259626 7.385531 6.174197 2.651944 3.061318 47 H 4.434036 8.583983 6.759045 3.894322 2.513379 48 H 3.078344 7.834847 5.639197 3.746416 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726983 2.457850 0.000000 39 H 6.291330 4.956959 4.302719 0.000000 40 H 4.746931 4.297682 4.956362 2.472531 0.000000 41 H 8.220893 8.792492 10.068832 7.338539 5.459747 42 H 11.094686 12.212323 13.880685 11.576522 9.511214 43 H 9.717336 11.122358 13.085507 11.532101 9.240385 44 H 5.987281 7.000784 8.946544 8.243099 6.076008 45 H 4.834375 5.445750 7.241006 6.599251 4.560214 46 H 5.817975 6.900189 8.476775 6.381369 4.041118 47 H 5.393532 7.007605 8.908267 7.555112 5.156926 48 H 6.714584 8.126186 9.937406 8.086616 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950532 2.518976 0.000000 44 H 4.472729 5.981000 4.535905 0.000000 45 H 4.538811 7.176205 6.086154 1.772226 0.000000 46 H 3.517933 6.437403 6.084165 4.762099 4.409467 47 H 4.912016 6.911049 6.007977 4.909443 4.851876 48 H 3.563458 5.173820 4.576189 4.425133 4.755284 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729803 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5126999277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4702454263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000055 -0.000017 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000002526 0.000000455 -0.000000297 2 9 -0.000000092 0.000001218 0.000001375 3 9 -0.000003819 0.000000349 0.000000714 4 8 -0.000001572 -0.000000149 0.000000288 5 7 0.000000891 -0.000002220 0.000001290 6 7 0.000002072 0.000000982 -0.000000678 7 7 -0.000000894 -0.000005152 0.000002206 8 7 -0.000000358 -0.000000572 -0.000001072 9 7 -0.000008267 0.000001917 -0.000009754 10 6 0.000003399 -0.000000558 -0.000001250 11 6 0.000002897 0.000004014 -0.000001081 12 6 0.000001094 -0.000000249 0.000000087 13 6 0.000000687 -0.000000674 0.000002254 14 6 0.000000417 0.000000943 0.000003177 15 6 -0.000001089 -0.000001150 0.000001317 16 6 -0.000001616 0.000000333 0.000002493 17 6 0.000000492 0.000001792 0.000000853 18 6 0.000000400 0.000001229 -0.000001832 19 6 0.000008991 -0.000008160 0.000008011 20 6 0.000000004 -0.000000901 -0.000001106 21 6 0.000002256 -0.000002995 0.000001009 22 6 -0.000001259 0.000000539 -0.000003481 23 6 -0.000000344 -0.000001309 -0.000003236 24 6 -0.000003079 -0.000001127 -0.000001268 25 6 0.000000357 -0.000000329 0.000001214 26 6 -0.000000434 0.000001296 -0.000000402 27 6 -0.000000352 -0.000000884 0.000000646 28 6 0.000001852 -0.000000045 -0.000002970 29 6 0.000000547 0.000000885 0.000000939 30 6 -0.000001241 0.000000837 0.000001322 31 6 0.000000167 0.000002213 0.000001083 32 1 0.000001532 -0.000002443 -0.000000506 33 1 0.000001273 -0.000000805 0.000000319 34 1 0.000001472 -0.000000245 -0.000001297 35 1 -0.000000100 0.000002955 0.000000245 36 1 -0.000001139 0.000000955 0.000002046 37 1 -0.000000035 0.000000719 0.000000376 38 1 0.000000849 -0.000001319 -0.000000403 39 1 -0.000001145 -0.000001973 -0.000001515 40 1 -0.000000972 -0.000001065 -0.000001919 41 1 -0.000001410 0.000000676 -0.000000682 42 1 -0.000000624 0.000001104 -0.000000054 43 1 -0.000000245 0.000001888 0.000000744 44 1 0.000000971 0.000002935 -0.000000289 45 1 0.000001941 -0.000000953 0.000000676 46 1 -0.000002637 0.000001975 -0.000000133 47 1 -0.000002456 0.000001328 0.000000551 48 1 -0.000001908 0.000001743 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009754 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012331 RMS 0.000001143 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= 5.53D-10 DEPred=-1.04D-10 R=-5.31D+00 Trust test=-5.31D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00218 0.00242 0.00321 0.00413 0.00545 Eigenvalues --- 0.00822 0.00871 0.00904 0.01246 0.01439 Eigenvalues --- 0.01467 0.01748 0.01894 0.01925 0.02010 Eigenvalues --- 0.02068 0.02100 0.02153 0.02161 0.02180 Eigenvalues --- 0.02197 0.02215 0.02232 0.02252 0.02278 Eigenvalues --- 0.02342 0.02397 0.02469 0.02538 0.02555 Eigenvalues --- 0.02780 0.03349 0.03535 0.04123 0.04591 Eigenvalues --- 0.04761 0.04929 0.05229 0.05335 0.05382 Eigenvalues --- 0.05508 0.05569 0.05678 0.06526 0.07089 Eigenvalues --- 0.07595 0.08024 0.08202 0.08723 0.10694 Eigenvalues --- 0.11017 0.12996 0.13861 0.14299 0.14474 Eigenvalues --- 0.14819 0.15300 0.15580 0.15660 0.15892 Eigenvalues --- 0.15929 0.15966 0.16025 0.16402 0.18075 Eigenvalues --- 0.18253 0.18795 0.19672 0.20342 0.21007 Eigenvalues --- 0.21437 0.21884 0.22041 0.22184 0.22429 Eigenvalues --- 0.22950 0.23020 0.23152 0.24302 0.24745 Eigenvalues --- 0.24892 0.25054 0.25651 0.26923 0.27635 Eigenvalues --- 0.28616 0.28912 0.29028 0.30041 0.31373 Eigenvalues --- 0.32259 0.33014 0.33801 0.34001 0.34453 Eigenvalues --- 0.34538 0.34744 0.34853 0.35319 0.35336 Eigenvalues --- 0.35478 0.35511 0.35540 0.35591 0.35687 Eigenvalues --- 0.35886 0.36159 0.36300 0.36760 0.37392 Eigenvalues --- 0.37721 0.38175 0.39422 0.40448 0.40618 Eigenvalues --- 0.42493 0.43282 0.43459 0.44012 0.44724 Eigenvalues --- 0.45144 0.45607 0.46113 0.46772 0.47359 Eigenvalues --- 0.48092 0.48288 0.48807 0.49483 0.49772 Eigenvalues --- 0.51333 0.52327 0.52723 0.54090 0.59796 Eigenvalues --- 0.60924 0.63970 1.29133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-5.18611605D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06529 0.30261 0.00585 0.61310 0.01315 Iteration 1 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27612 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 -0.00001 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84048 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00001 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 -0.00001 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 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0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 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3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10817 0.00000 0.00001 0.00000 0.00001 3.10818 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00349 0.00000 0.00001 0.00000 0.00001 0.00350 D112 -3.13617 0.00000 0.00001 0.00000 0.00001 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 -0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14118 0.00000 0.00001 0.00000 0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00083 0.00000 -0.00002 0.00000 -0.00002 0.00082 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.750772D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992627 7.927628 6.675688 2 9 0 -2.010699 10.811509 2.836255 3 9 0 2.407161 9.474656 -0.004191 4 8 0 1.072931 8.393803 4.466369 5 7 0 1.118796 11.166266 5.086170 6 7 0 2.148012 10.902806 5.922793 7 7 0 2.708308 12.540786 4.467692 8 7 0 -0.510846 7.358518 6.485686 9 7 0 3.788347 4.283092 11.980810 10 6 0 3.072186 11.751587 5.513091 11 6 0 1.473267 12.138038 4.227297 12 6 0 -0.104775 10.395536 5.143721 13 6 0 -0.064918 9.168880 4.191182 14 6 0 -1.364987 8.318331 4.370704 15 6 0 -1.372407 7.102771 3.432550 16 6 0 -1.498524 7.858757 5.799093 17 6 0 -2.208932 7.236696 8.039753 18 6 0 -0.890529 7.008259 7.764944 19 6 0 2.997320 4.745858 11.270054 20 6 0 0.110090 6.430796 8.681512 21 6 0 -0.108061 6.400877 10.064237 22 6 0 0.832896 5.846140 10.916734 23 6 0 2.017503 5.318121 10.390650 24 6 0 2.251322 5.350663 9.011676 25 6 0 1.300991 5.904218 8.167963 26 6 0 0.060032 9.653238 2.749261 27 6 0 1.185289 9.327928 1.994028 28 6 0 1.309295 9.803251 0.698685 29 6 0 0.347725 10.603645 0.104559 30 6 0 -0.780537 10.934484 0.846696 31 6 0 -0.902829 10.458340 2.140730 32 1 0 4.040912 11.807718 5.989007 33 1 0 0.809267 12.516248 3.463408 34 1 0 0.910297 7.951757 5.318834 35 1 0 -2.220219 8.955207 4.134376 36 1 0 -2.757272 7.023195 8.945080 37 1 0 -1.011121 6.828741 10.485459 38 1 0 0.658512 5.828392 11.986346 39 1 0 3.170247 4.942066 8.607148 40 1 0 1.476028 5.925964 7.098845 41 1 0 1.959720 8.708935 2.426499 42 1 0 0.479572 10.958135 -0.910425 43 1 0 -1.564781 11.557498 0.433680 44 1 0 -0.944819 11.045864 4.897814 45 1 0 -0.212261 10.060381 6.175706 46 1 0 -0.492009 6.482624 3.613536 47 1 0 -2.267965 6.499881 3.599366 48 1 0 -1.364276 7.424921 2.388888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901244 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650502 4.243978 4.788979 0.000000 5 N 5.469839 3.870621 5.516630 2.841269 0.000000 6 N 5.987045 5.179762 6.102124 3.093876 1.352270 7 N 7.658795 5.284034 5.430431 4.457794 2.190518 8 N 2.553277 5.243191 7.423699 2.767274 4.371878 9 N 9.349255 12.644051 13.133935 8.985446 10.101517 10 C 7.263350 5.821075 6.005587 4.045659 2.083409 11 C 6.608054 3.979032 5.086380 3.773158 1.344490 12 C 4.095995 3.021586 5.801624 2.419243 1.447226 13 C 4.035462 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997902 5.891171 2.440962 3.846012 15 C 3.717989 3.810213 5.632243 2.952156 5.045051 16 C 1.733639 4.214199 7.179388 2.945303 4.277644 17 C 1.718209 6.316248 9.540536 4.987845 5.936241 18 C 2.539791 6.325462 8.793027 4.081115 5.338749 19 C 8.192151 11.532621 12.240034 7.956187 9.109935 20 C 3.986313 7.606276 9.485940 4.748462 6.030643 21 C 4.704674 8.678562 10.823479 6.058269 6.999662 22 C 6.078955 9.901266 11.615121 6.939410 7.898162 23 C 6.761056 10.172149 11.201846 6.741598 7.946445 24 C 6.292582 9.280166 9.915516 5.595455 7.107281 25 C 4.975563 7.967176 8.986419 4.466748 6.100802 26 C 5.264341 2.374255 3.622486 2.358093 2.978485 27 C 6.429134 3.622802 2.346781 2.645314 3.597951 28 C 7.599280 4.075310 1.344366 4.029622 4.598274 29 C 7.842114 3.614904 2.351110 4.943148 5.072232 30 C 6.921825 2.342384 3.607843 4.795043 4.651272 31 C 5.598000 1.354939 4.065016 3.684364 3.641943 32 H 8.062090 6.895960 6.635567 4.773065 3.124954 33 H 6.769680 3.354349 4.881474 4.250882 2.133452 34 H 4.132124 4.782635 5.735366 0.973936 3.229655 35 H 2.847946 2.274835 6.229784 3.357117 4.116274 36 H 2.454289 7.226786 10.619345 6.050445 6.861496 37 H 4.432637 8.681700 11.345408 6.559126 7.245895 38 H 6.777957 10.755478 12.654090 7.956326 8.735971 39 H 7.115134 9.726036 9.761241 5.784399 7.439516 40 H 4.914733 7.361759 7.994583 3.630792 5.624877 41 H 6.572046 4.511424 2.587428 2.246502 3.717456 42 H 8.876330 4.501173 2.595683 5.986467 6.034159 43 H 7.360527 2.554938 4.506250 5.764466 5.385193 44 H 4.132523 2.332605 6.142810 3.360192 2.075688 45 H 3.539640 3.866588 6.737624 2.711279 2.044941 46 H 4.209264 4.652938 5.517734 2.613230 5.167190 47 H 3.468047 4.386190 6.609971 3.937032 5.954484 48 H 4.613122 3.476634 4.914466 3.345840 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466358 6.425820 0.000000 9 N 9.121999 11.216191 7.624807 0.000000 10 C 1.319993 1.359449 5.751792 9.905690 0.000000 11 C 2.203585 1.321106 5.646312 11.277266 2.087858 12 C 2.437073 3.601743 3.345032 9.963139 3.473959 13 C 3.301823 4.374585 2.956520 9.969798 4.273083 14 C 4.629218 5.867732 2.474661 10.037615 5.725452 15 C 5.747602 6.877191 3.182661 10.375775 6.759774 16 C 4.751712 6.433620 1.302750 8.885382 6.010600 17 C 6.074936 8.066738 2.305095 7.760351 7.393137 18 C 5.271977 7.377829 1.379616 6.862356 6.578230 19 C 8.198935 10.349714 6.482546 1.159762 9.067992 20 C 5.635826 7.863778 2.463308 5.387723 6.864672 21 C 6.519877 8.772214 3.726304 4.831175 7.710837 22 C 7.227645 9.482912 4.871049 3.508570 8.311924 23 C 7.153145 9.366192 5.079814 2.595338 8.142016 24 C 6.354381 8.517893 4.247550 3.509687 7.340691 25 C 5.544737 7.727651 2.868414 4.832472 6.661621 26 C 3.999048 4.278353 4.421822 11.311953 4.595094 27 C 4.340769 4.331404 5.189455 11.487476 4.671007 28 C 5.404051 4.863820 6.540566 12.802507 5.484733 29 C 6.097735 5.325579 7.210185 13.886417 6.163819 30 C 5.860390 5.278623 6.682699 13.750789 6.106257 31 C 4.879466 4.774060 5.351746 12.528687 5.370852 32 H 2.099124 2.151191 6.384401 9.622135 1.080776 33 H 3.231719 2.148382 6.122013 12.214987 3.147493 34 H 3.256593 5.001647 1.932129 8.131678 4.376095 35 H 5.106175 6.103921 3.316629 10.931516 6.142487 36 H 6.946036 8.964563 3.347760 7.718092 8.253413 37 H 6.884479 9.092587 4.065602 5.634829 8.101374 38 H 8.045804 10.285332 5.828031 3.490537 9.100170 39 H 6.616732 8.665393 4.887769 3.492547 7.480133 40 H 5.157870 7.224774 2.525043 5.646186 6.245016 41 H 4.131901 4.405671 4.940073 10.687227 4.474636 42 H 7.034176 6.032925 8.284964 14.889194 6.972286 43 H 6.659115 5.958136 7.441034 14.659780 6.880374 44 H 3.261388 3.970534 4.038092 10.876891 4.124675 45 H 2.518836 4.195169 2.735929 9.114887 3.753242 46 H 5.642729 6.904560 3.002797 9.652495 6.638808 47 H 6.654691 7.874632 3.486483 10.575522 7.730457 48 H 6.076211 6.861447 4.185273 11.332501 6.939948 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344132 1.553578 0.000000 14 C 4.760926 2.549603 1.563919 0.000000 15 C 5.838099 3.921390 2.560050 1.535504 0.000000 16 C 5.441905 2.967709 2.521314 1.506431 2.487558 17 C 7.219181 4.774176 4.810575 3.917155 4.684446 18 C 6.664616 4.354522 4.256958 3.669096 4.360135 19 C 10.323153 8.892346 8.891055 8.910293 9.277717 20 C 7.366878 5.318016 5.262205 4.931705 5.495539 21 C 8.335795 6.337885 6.492802 6.137819 6.787525 22 C 9.205793 7.409717 7.555112 7.334367 7.902879 23 C 9.208386 7.603583 7.589349 7.528762 7.943024 24 C 8.340510 6.779603 6.571218 6.589641 6.879531 25 C 7.376926 5.594117 5.323392 5.230158 5.568457 26 C 3.218082 2.512291 1.526221 2.538057 3.003939 27 C 3.600992 3.567158 2.532943 3.629295 3.682727 28 C 4.234291 4.701993 3.806366 4.779173 4.685951 29 C 4.540724 5.063716 4.350783 5.133813 5.127426 30 C 4.237528 4.383098 3.849033 4.427693 4.660362 31 C 3.580641 3.107860 2.563037 3.125062 3.626175 32 H 3.131378 4.460436 5.201296 6.634642 7.614198 33 H 1.080494 2.855931 3.535353 4.813842 5.836641 34 H 4.362721 2.651997 1.924586 2.492036 3.080516 35 H 4.876565 2.751077 2.166612 1.092192 2.154731 36 H 8.143498 5.732256 5.869607 4.953863 5.684380 37 H 8.574695 6.486729 6.781553 6.303517 7.067471 38 H 10.033857 8.262138 8.511568 8.263919 8.883473 39 H 8.593303 7.243026 6.916141 7.065053 7.216704 40 H 6.843659 5.128209 4.620122 4.608421 4.789591 41 H 3.903622 3.806582 2.724852 3.871199 3.833402 42 H 5.364307 6.108246 5.433627 6.185571 6.095497 43 H 4.894721 5.066188 4.698288 5.102183 5.373530 44 H 2.736709 1.090445 2.190119 2.809595 4.228216 45 H 3.309676 1.090355 2.180554 2.760716 4.197416 46 H 6.018532 4.219277 2.780658 2.169150 1.091988 47 H 6.795582 4.715989 3.511014 2.171886 1.092396 48 H 5.800421 4.242641 2.824534 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613938 5.702598 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717018 3.034928 2.503581 3.719741 1.400147 22 C 5.972973 4.411733 3.775513 2.453606 2.420844 23 C 6.316619 5.202922 4.267030 1.435576 2.792386 24 C 5.538282 4.939192 3.764730 2.454093 2.420861 25 C 4.155605 3.756527 2.486783 3.720525 1.399736 26 C 3.866618 6.243171 5.749483 10.262259 6.751166 27 C 4.882605 7.241877 6.556932 10.503499 7.366945 28 C 6.138327 8.535597 7.910956 11.839785 8.748547 29 C 6.585648 8.991115 8.552284 12.884188 9.541135 30 C 5.873826 8.213040 7.955469 12.697153 9.080791 31 C 4.527284 6.847144 6.598105 11.453741 7.747835 32 H 6.805565 8.010016 7.106889 8.879664 7.184166 33 H 5.698556 7.610922 7.192389 11.229883 8.046750 34 H 2.457990 4.200512 3.180663 7.074636 3.776408 35 H 2.119983 4.266777 4.328938 9.790773 5.699074 36 H 3.489964 1.079758 2.208546 6.611135 2.939757 37 H 4.822916 2.753662 2.729097 4.584931 2.160949 38 H 6.859832 5.077514 4.648855 2.674879 3.403760 39 H 6.179780 5.875613 4.633396 2.675719 3.403881 40 H 3.777963 4.022718 2.686194 4.594123 2.150692 41 H 4.904757 7.145193 6.286113 9.746336 6.909142 42 H 7.650924 10.058969 9.630198 13.903076 10.613132 43 H 6.517110 8.771352 8.654341 13.588164 9.854694 44 H 3.358057 5.097012 4.952336 9.789586 6.060368 45 H 2.577491 3.928686 3.507303 8.031062 4.422315 46 H 2.771908 4.807063 4.203487 8.591511 5.103881 47 H 2.697662 4.501491 4.416765 9.467802 5.611429 48 H 3.440310 5.716743 5.412950 10.250659 6.539049 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007183 9.044276 9.000875 7.907701 6.705032 27 C 8.681513 9.584452 9.342077 8.136489 7.060641 28 C 10.064721 10.967872 10.702903 9.477277 8.425713 29 C 10.819713 11.822537 11.684545 10.514477 9.381460 30 C 10.294119 11.397372 11.421892 10.345923 9.123447 31 C 8.937373 10.064958 10.149452 9.123976 7.869205 32 H 7.940744 8.373427 8.098365 7.350695 6.863405 33 H 9.044899 10.002148 10.062780 9.176514 8.129795 34 H 5.095207 5.981313 5.821105 4.711807 3.530240 35 H 6.793311 8.061526 8.386158 7.534950 6.162570 36 H 2.942468 4.261712 5.272137 5.280891 4.280832 37 H 1.084442 2.133520 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390966 2.142656 1.083569 41 H 8.242445 9.030472 8.656135 7.397809 6.423766 42 H 11.897778 12.889493 12.723572 11.533903 10.422760 43 H 11.020908 12.176325 12.284292 11.254752 9.999567 44 H 6.997714 8.150141 8.470752 7.718451 6.494156 45 H 5.340740 6.428805 6.725075 6.024401 4.851052 46 H 6.462635 7.449644 7.320041 6.160124 4.928713 47 H 6.816858 7.974120 8.116855 7.144072 5.827893 48 H 7.844599 8.946747 8.938861 7.825371 6.543233 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566429 5.501254 6.282286 7.050967 7.102976 33 H 3.044368 3.530701 3.905645 3.892677 3.446249 34 H 3.196982 3.608851 4.993296 5.876875 5.635211 35 H 2.757777 4.039491 4.998061 5.054810 4.098665 36 H 7.296746 8.317013 9.605661 10.030725 9.208121 37 H 8.305053 9.120008 10.488707 11.129215 10.479315 38 H 10.015556 10.600503 11.984753 12.809234 12.338348 39 H 8.135319 8.179805 9.467737 10.597836 10.570827 40 H 5.900551 6.141421 7.484865 8.489629 8.322664 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750529 3.990067 4.925221 4.984127 4.055977 45 H 3.461276 4.469459 5.690255 6.121073 5.430040 46 H 3.332344 3.678572 4.771542 5.477306 5.249544 47 H 4.010725 4.743409 5.667715 5.991359 5.427277 48 H 2.669068 3.205875 3.957427 4.272399 3.877646 31 32 33 34 35 31 C 0.000000 32 H 6.408638 0.000000 33 H 2.985923 4.162234 0.000000 34 H 4.435170 5.011818 4.928223 0.000000 35 H 2.823039 7.125885 4.723239 3.494278 0.000000 36 H 7.844639 8.823001 8.540642 5.240511 5.211907 37 H 9.100561 8.398294 9.217958 5.625569 6.805882 38 H 10.991377 9.119268 10.834695 7.001985 8.928465 39 H 9.425168 7.399318 9.455185 4.997862 8.072677 40 H 7.126311 6.511944 7.555979 2.755419 5.623756 41 H 3.366938 5.159969 4.110274 3.168629 4.522099 42 H 3.386794 7.810704 4.654764 6.930187 6.062228 43 H 2.135497 7.896078 3.966680 6.556836 4.571287 44 H 2.819302 5.160294 2.701179 3.632108 2.565215 45 H 4.112942 4.601904 3.798863 2.537846 3.069256 46 H 4.259606 7.385585 6.174178 2.651954 3.061315 47 H 4.434029 8.584023 6.759032 3.894337 2.513392 48 H 3.078335 7.834911 5.639193 3.746442 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726990 2.457852 0.000000 39 H 6.291326 4.956958 4.302716 0.000000 40 H 4.746929 4.297682 4.956361 2.472531 0.000000 41 H 8.220927 8.792489 10.068830 7.338603 5.459827 42 H 11.094679 12.212298 13.880669 11.576572 9.511261 43 H 9.717297 11.122317 13.085479 11.532129 9.240407 44 H 5.987255 7.000735 8.946506 8.243135 6.076053 45 H 4.834358 5.445700 7.240961 6.599274 4.560254 46 H 5.817990 6.900189 8.476772 6.381348 4.041092 47 H 5.393509 7.007573 8.908232 7.555052 5.156862 48 H 6.714572 8.126168 9.937393 8.086608 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472693 5.980989 4.535924 0.000000 45 H 4.538773 7.176200 6.086175 1.772237 0.000000 46 H 3.518024 6.437421 6.084132 4.762097 4.409458 47 H 4.912114 6.911093 6.007955 4.909444 4.851866 48 H 3.563574 5.173862 4.576159 4.425142 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122223924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697679007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000043 0.000019 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3643 3469. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 0.000001654 0.000000997 2 9 0.000000432 0.000001694 0.000001154 3 9 -0.000001284 -0.000000198 -0.000000553 4 8 -0.000000424 -0.000000327 -0.000000072 5 7 0.000001381 -0.000000365 0.000000106 6 7 0.000001486 -0.000000983 -0.000000195 7 7 0.000001956 -0.000001110 -0.000000133 8 7 -0.000000331 0.000000336 -0.000000031 9 7 -0.000000314 -0.000002942 -0.000002012 10 6 0.000001821 -0.000001585 -0.000000331 11 6 0.000001538 -0.000000439 0.000000297 12 6 0.000000865 0.000000207 0.000000538 13 6 -0.000000032 0.000000448 0.000000210 14 6 -0.000000558 0.000001092 0.000000608 15 6 -0.000001441 0.000001350 0.000000346 16 6 -0.000000290 0.000000948 0.000000479 17 6 0.000000099 0.000000948 0.000000609 18 6 -0.000000059 0.000000267 0.000000219 19 6 0.000000078 -0.000002628 -0.000001430 20 6 -0.000000073 -0.000000406 -0.000000267 21 6 0.000000364 -0.000000571 -0.000000197 22 6 0.000000391 -0.000001243 -0.000000610 23 6 -0.000000182 -0.000001723 -0.000001114 24 6 -0.000000534 -0.000001673 -0.000001193 25 6 -0.000000506 -0.000001018 -0.000000801 26 6 -0.000000356 0.000000661 0.000000273 27 6 -0.000000673 0.000000097 -0.000000242 28 6 -0.000000926 0.000000238 -0.000000066 29 6 -0.000000669 0.000000926 0.000000314 30 6 -0.000000200 0.000001426 0.000000758 31 6 -0.000000109 0.000001297 0.000000852 32 1 0.000002000 -0.000002143 -0.000000703 33 1 0.000001516 0.000000076 0.000000522 34 1 -0.000000348 -0.000000199 -0.000000392 35 1 -0.000000209 0.000001644 0.000000916 36 1 0.000000362 0.000001100 0.000000823 37 1 0.000000756 -0.000000139 0.000000147 38 1 0.000000716 -0.000001334 -0.000000590 39 1 -0.000000908 -0.000002069 -0.000001565 40 1 -0.000000889 -0.000000877 -0.000000824 41 1 -0.000000945 -0.000000378 -0.000000530 42 1 -0.000000814 0.000001022 0.000000371 43 1 -0.000000016 0.000001937 0.000001167 44 1 0.000001236 0.000000777 0.000000852 45 1 0.000001073 0.000000202 0.000000446 46 1 -0.000001758 0.000000765 -0.000000093 47 1 -0.000001753 0.000001764 0.000000545 48 1 -0.000001644 0.000001477 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002942 RMS 0.000000991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000223 RMS 0.000000044 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -6.93D-10 DEPred=-5.75D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00201 0.00261 0.00329 0.00500 Eigenvalues --- 0.00570 0.00811 0.00891 0.00961 0.01227 Eigenvalues --- 0.01338 0.01512 0.01670 0.01789 0.01951 Eigenvalues --- 0.02034 0.02100 0.02122 0.02143 0.02154 Eigenvalues --- 0.02169 0.02181 0.02215 0.02231 0.02237 Eigenvalues --- 0.02275 0.02320 0.02389 0.02478 0.02577 Eigenvalues --- 0.02777 0.03086 0.03362 0.03908 0.04278 Eigenvalues --- 0.04650 0.04676 0.04961 0.05236 0.05335 Eigenvalues --- 0.05616 0.05635 0.05763 0.06106 0.06608 Eigenvalues --- 0.07378 0.08202 0.08457 0.08796 0.10874 Eigenvalues --- 0.11208 0.12286 0.13635 0.14075 0.14370 Eigenvalues --- 0.14706 0.15266 0.15519 0.15546 0.15892 Eigenvalues --- 0.15948 0.15970 0.16026 0.16340 0.18135 Eigenvalues --- 0.18410 0.18701 0.19298 0.19921 0.20022 Eigenvalues --- 0.21422 0.21595 0.22052 0.22219 0.22413 Eigenvalues --- 0.22597 0.22922 0.23070 0.23777 0.24596 Eigenvalues --- 0.24883 0.25013 0.25295 0.26297 0.27459 Eigenvalues --- 0.27546 0.28722 0.29438 0.29771 0.30664 Eigenvalues --- 0.30850 0.32049 0.32634 0.34070 0.34422 Eigenvalues --- 0.34492 0.34638 0.34797 0.34998 0.35212 Eigenvalues --- 0.35486 0.35501 0.35546 0.35568 0.35611 Eigenvalues --- 0.35894 0.35924 0.36188 0.36285 0.36987 Eigenvalues --- 0.37101 0.38126 0.38965 0.40274 0.41684 Eigenvalues --- 0.42146 0.42709 0.42975 0.43254 0.44192 Eigenvalues --- 0.45262 0.45670 0.46154 0.46329 0.47376 Eigenvalues --- 0.48012 0.48242 0.48563 0.49176 0.50662 Eigenvalues --- 0.51013 0.52290 0.53292 0.54378 0.59025 Eigenvalues --- 0.61092 0.64177 1.22565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-1.91795997D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88275 0.03075 0.02547 -0.00392 0.06495 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 -0.00001 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00001 0.00001 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.404424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992627 7.927629 6.675692 2 9 0 -2.010690 10.811516 2.836256 3 9 0 2.407160 9.474638 -0.004193 4 8 0 1.072933 8.393805 4.466376 5 7 0 1.118799 11.166275 5.086162 6 7 0 2.148017 10.902818 5.922783 7 7 0 2.708310 12.540791 4.467673 8 7 0 -0.510846 7.358525 6.485693 9 7 0 3.788348 4.283086 11.980808 10 6 0 3.072190 11.751599 5.513077 11 6 0 1.473268 12.138042 4.227284 12 6 0 -0.104772 10.395544 5.143720 13 6 0 -0.064916 9.168884 4.191185 14 6 0 -1.364987 8.318338 4.370709 15 6 0 -1.372414 7.102777 3.432556 16 6 0 -1.498523 7.858764 5.799099 17 6 0 -2.208935 7.236690 8.039756 18 6 0 -0.890530 7.008261 7.764950 19 6 0 2.997321 4.745850 11.270053 20 6 0 0.110089 6.430795 8.681516 21 6 0 -0.108073 6.400847 10.064239 22 6 0 0.832883 5.846107 10.916734 23 6 0 2.017501 5.318112 10.390651 24 6 0 2.251331 5.350682 9.011679 25 6 0 1.301000 5.904241 8.167968 26 6 0 0.060036 9.653238 2.749262 27 6 0 1.185290 9.327921 1.994028 28 6 0 1.309296 9.803240 0.698684 29 6 0 0.347728 10.603635 0.104557 30 6 0 -0.780533 10.934480 0.846694 31 6 0 -0.902824 10.458340 2.140730 32 1 0 4.040917 11.807731 5.988990 33 1 0 0.809265 12.516249 3.463394 34 1 0 0.910297 7.951766 5.318844 35 1 0 -2.220217 8.955217 4.134385 36 1 0 -2.757279 7.023183 8.945079 37 1 0 -1.011142 6.828693 10.485462 38 1 0 0.658490 5.828339 11.986344 39 1 0 3.170264 4.942104 8.607151 40 1 0 1.476047 5.926008 7.098853 41 1 0 1.959719 8.708926 2.426500 42 1 0 0.479575 10.958121 -0.910429 43 1 0 -1.564775 11.557495 0.433677 44 1 0 -0.944818 11.045870 4.897815 45 1 0 -0.212255 10.060390 6.175705 46 1 0 -0.492015 6.482630 3.613535 47 1 0 -2.267971 6.499888 3.599381 48 1 0 -1.364292 7.424927 2.388894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901252 0.000000 3 F 8.727646 5.419668 0.000000 4 O 4.650502 4.243978 4.788982 0.000000 5 N 5.469850 3.870612 5.516632 2.841272 0.000000 6 N 5.987057 5.179752 6.102123 3.093877 1.352270 7 N 7.658805 5.284021 5.430430 4.457797 2.190518 8 N 2.553276 5.243192 7.423699 2.767272 4.371885 9 N 9.349255 12.644052 13.133931 8.985442 10.101530 10 C 7.263362 5.821064 6.005588 4.045663 2.083409 11 C 6.608063 3.979019 5.086381 3.773161 1.344490 12 C 4.096004 3.021580 5.801627 2.419243 1.447227 13 C 4.035465 2.884460 4.879123 1.403986 2.488320 14 C 2.848651 2.997902 5.891171 2.440963 3.846012 15 C 3.717984 3.810212 5.632242 2.952161 5.045054 16 C 1.733639 4.214201 7.179388 2.945302 4.277649 17 C 1.718208 6.316256 9.540538 4.987846 5.936259 18 C 2.539790 6.325466 8.793028 4.081115 5.338762 19 C 8.192152 11.532623 12.240030 7.956184 9.109950 20 C 3.986313 7.606279 9.485941 4.748461 6.030658 21 C 4.704675 8.678576 10.823489 6.058277 6.999698 22 C 6.078956 9.901279 11.615130 6.939417 7.898196 23 C 6.761057 10.172153 11.201845 6.741597 7.946463 24 C 6.292582 9.280161 9.915505 5.595445 7.107280 25 C 4.975563 7.967169 8.986408 4.466735 6.100797 26 C 5.264345 2.374254 3.622487 2.358095 2.978483 27 C 6.429136 3.622802 2.346781 2.645317 3.597952 28 C 7.599282 4.075310 1.344366 4.029626 4.598274 29 C 7.842117 3.614905 2.351111 4.943151 5.072229 30 C 6.921830 2.342385 3.607843 4.795046 4.651267 31 C 5.598005 1.354939 4.065017 3.684366 3.641937 32 H 8.062102 6.895950 6.635566 4.773067 3.124954 33 H 6.769688 3.354335 4.881478 4.250887 2.133452 34 H 4.132122 4.782633 5.735370 0.973936 3.229656 35 H 2.847946 2.274837 6.229787 3.357117 4.116271 36 H 2.454288 7.226795 10.619347 6.050446 6.861518 37 H 4.432639 8.681723 11.345425 6.559141 7.245944 38 H 6.777957 10.755495 12.654103 7.956337 8.736015 39 H 7.115134 9.726022 9.761221 5.784380 7.439500 40 H 4.914733 7.361742 7.994561 3.630765 5.624851 41 H 6.572046 4.511423 2.587428 2.246506 3.717461 42 H 8.876333 4.501174 2.595683 5.986470 6.034156 43 H 7.360532 2.554939 4.506251 5.764468 5.385187 44 H 4.132529 2.332601 6.142818 3.360194 2.075690 45 H 3.539651 3.866585 6.737624 2.711275 2.044942 46 H 4.209263 4.652934 5.517724 2.613234 5.167193 47 H 3.468035 4.386193 6.609972 3.937035 5.954486 48 H 4.613114 3.476629 4.914472 3.345852 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466367 6.425827 0.000000 9 N 9.122017 11.216211 7.624807 0.000000 10 C 1.319993 1.359450 5.751801 9.905711 0.000000 11 C 2.203584 1.321107 5.646317 11.277281 2.087859 12 C 2.437074 3.601744 3.345036 9.963147 3.473960 13 C 3.301823 4.374584 2.956521 9.969799 4.273084 14 C 4.629219 5.867731 2.474662 10.037615 5.725454 15 C 5.747606 6.877192 3.182664 10.375776 6.759779 16 C 4.751718 6.433624 1.302750 8.885382 6.010606 17 C 6.074957 8.066757 2.305095 7.760353 7.393158 18 C 5.271994 7.377843 1.379617 6.862356 6.578247 19 C 8.198955 10.349735 6.482546 1.159762 9.068014 20 C 5.635846 7.863796 2.463308 5.387724 6.864693 21 C 6.519919 8.772257 3.726308 4.831174 7.710881 22 C 7.227687 9.482954 4.871052 3.508569 8.311970 23 C 7.153169 9.366215 5.079815 2.595337 8.142042 24 C 6.354382 8.517893 4.247548 3.509688 7.340692 25 C 5.544733 7.727645 2.868410 4.832473 6.661617 26 C 3.999044 4.278347 4.421823 11.311953 4.595091 27 C 4.340767 4.331402 5.189456 11.487474 4.671007 28 C 5.404049 4.863816 6.540567 12.802505 5.484731 29 C 6.097730 5.325571 7.210186 13.886416 6.163814 30 C 5.860383 5.278612 6.682701 13.750789 6.106250 31 C 4.879459 4.774050 5.351748 12.528687 5.370845 32 H 2.099123 2.151191 6.384410 9.622160 1.080776 33 H 3.231719 2.148383 6.122017 12.215001 3.147493 34 H 3.256594 5.001650 1.932127 8.131676 4.376098 35 H 5.106172 6.103917 3.316629 10.931515 6.142484 36 H 6.946062 8.964587 3.347760 7.718096 8.253439 37 H 6.884535 9.092644 4.065608 5.634827 8.101432 38 H 8.045856 10.285388 5.828034 3.490537 9.100227 39 H 6.616716 8.665375 4.887765 3.492549 7.480115 40 H 5.157841 7.224745 2.525037 5.646186 6.244987 41 H 4.131902 4.405674 4.940073 10.687223 4.474640 42 H 7.034170 6.032916 8.284965 14.889193 6.972280 43 H 6.659107 5.958124 7.441035 14.659781 6.880365 44 H 3.261388 3.970536 4.038093 10.876897 4.124676 45 H 2.518837 4.195171 2.735931 9.114893 3.753243 46 H 5.642735 6.904560 3.002805 9.652500 6.638813 47 H 6.654694 7.874631 3.486481 10.575516 7.730460 48 H 6.076218 6.861449 4.185277 11.332505 6.939955 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344131 1.553578 0.000000 14 C 4.760925 2.549602 1.563919 0.000000 15 C 5.838098 3.921391 2.560052 1.535504 0.000000 16 C 5.441908 2.967712 2.521315 1.506432 2.487558 17 C 7.219198 4.774189 4.810581 3.917156 4.684441 18 C 6.664628 4.354532 4.256962 3.669098 4.360135 19 C 10.323170 8.892355 8.891057 8.910294 9.277717 20 C 7.366894 5.318027 5.262208 4.931706 5.495540 21 C 8.335832 6.337912 6.492816 6.137824 6.787524 22 C 9.205829 7.409741 7.555124 7.334371 7.902878 23 C 9.208406 7.603594 7.589353 7.528763 7.943024 24 C 8.340509 6.779599 6.571212 6.589639 6.879533 25 C 7.376920 5.594110 5.323384 5.230155 5.568461 26 C 3.218078 2.512291 1.526222 2.538058 3.003939 27 C 3.600992 3.567161 2.532944 3.629295 3.682727 28 C 4.234290 4.701995 3.806367 4.779173 4.685950 29 C 4.540719 5.063716 4.350783 5.133813 5.127424 30 C 4.237519 4.383097 3.849034 4.427694 4.660360 31 C 3.580631 3.107858 2.563037 3.125063 3.626174 32 H 3.131379 4.460436 5.201296 6.634644 7.614203 33 H 1.080494 2.855932 3.535354 4.813840 5.836639 34 H 4.362723 2.651996 1.924586 2.492037 3.080524 35 H 4.876560 2.751074 2.166611 1.092192 2.154731 36 H 8.143519 5.732272 5.869613 4.953863 5.684373 37 H 8.574746 6.486766 6.781575 6.303526 7.067469 38 H 10.033904 8.262169 8.511584 8.263924 8.883471 39 H 8.593286 7.243012 6.916127 7.065047 7.216707 40 H 6.843631 5.128185 4.620102 4.608414 4.789597 41 H 3.903626 3.806585 2.724853 3.871199 3.833402 42 H 5.364302 6.108246 5.433627 6.185571 6.095495 43 H 4.894710 5.066186 4.698287 5.102183 5.373527 44 H 2.736711 1.090445 2.190121 2.809593 4.228215 45 H 3.309678 1.090355 2.180553 2.760715 4.197417 46 H 6.018531 4.219279 2.780657 2.169151 1.091988 47 H 6.795581 4.715989 3.511015 2.171886 1.092396 48 H 5.800421 4.242643 2.824538 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717022 3.034928 2.503582 3.719741 1.400148 22 C 5.972975 4.411733 3.775513 2.453607 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792387 24 C 5.538281 4.939194 3.764730 2.454093 2.420861 25 C 4.155603 3.756529 2.486783 3.720525 1.399736 26 C 3.866619 6.243176 5.749486 10.262259 6.751169 27 C 4.882606 7.241881 6.556934 10.503498 7.366947 28 C 6.138328 8.535600 7.910958 11.839783 8.748549 29 C 6.585649 8.991119 8.552287 12.884187 9.541138 30 C 5.873828 8.213046 7.955473 12.697154 9.080795 31 C 4.527286 6.847150 6.598109 11.453742 7.747839 32 H 6.805571 8.010038 7.106906 8.879689 7.184188 33 H 5.698558 7.610937 7.192400 11.229898 8.046764 34 H 2.457988 4.200512 3.180662 7.074634 3.776407 35 H 2.119982 4.266777 4.328938 9.790773 5.699074 36 H 3.489964 1.079757 2.208547 6.611140 2.939759 37 H 4.822922 2.753661 2.729098 4.584931 2.160949 38 H 6.859835 5.077513 4.648855 2.674880 3.403760 39 H 6.179777 5.875615 4.633396 2.675719 3.403881 40 H 3.777959 4.022720 2.686195 4.594122 2.150692 41 H 4.904757 7.145194 6.286114 9.746333 6.909142 42 H 7.650925 10.058973 9.630201 13.903075 10.613134 43 H 6.517112 8.771358 8.654345 13.588166 9.854698 44 H 3.358057 5.097022 4.952342 9.789592 6.060375 45 H 2.577494 3.928702 3.507313 8.031070 4.422325 46 H 2.771912 4.807063 4.203492 8.591515 5.103886 47 H 2.697658 4.501477 4.416758 9.467796 5.611421 48 H 3.440310 5.716738 5.412951 10.250663 6.539051 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399594 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007196 9.044287 9.000878 7.907694 6.705023 27 C 8.681524 9.584462 9.342078 8.136480 7.060631 28 C 10.064733 10.967882 10.702904 9.477267 8.425703 29 C 10.819725 11.822548 11.684547 10.514468 9.381451 30 C 10.294133 11.397384 11.421896 10.345916 9.123439 31 C 8.937387 10.064971 10.149456 9.123969 7.869197 32 H 7.940791 8.373476 8.098394 7.350697 6.863401 33 H 9.044933 10.002181 10.062798 9.176512 8.129789 34 H 5.095214 5.981318 5.821105 4.711798 3.530228 35 H 6.793315 8.061529 8.386159 7.534946 6.162566 36 H 2.942467 4.261713 5.272141 5.280897 4.280837 37 H 1.084442 2.133518 3.385783 3.873020 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408042 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242454 9.030480 8.656134 7.397799 6.423754 42 H 11.897790 12.889504 12.723574 11.533894 10.422750 43 H 11.020922 12.176338 12.284296 11.254746 9.999560 44 H 6.997737 8.150162 8.470761 7.718446 6.494147 45 H 5.340768 6.428830 6.725086 6.024396 4.851044 46 H 6.462638 7.449647 7.320046 6.160131 4.928722 47 H 6.816844 7.974107 8.116848 7.144070 5.827893 48 H 7.844600 8.946749 8.938865 7.825376 6.543238 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566425 5.501253 6.282283 7.050961 7.102968 33 H 3.044366 3.530703 3.905647 3.892673 3.446241 34 H 3.196983 3.608854 4.993299 5.876877 5.635212 35 H 2.757780 4.039494 4.998065 5.054813 4.098669 36 H 7.296752 8.317017 9.605664 10.030729 9.208127 37 H 8.305074 9.120028 10.488727 11.129236 10.479337 38 H 10.015572 10.600518 11.984768 12.809250 12.338366 39 H 8.135303 8.179787 9.467719 10.597818 10.570812 40 H 5.900531 6.141400 7.484845 8.489610 8.322646 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162369 1.083405 44 H 2.750533 3.990073 4.925227 4.984132 4.055981 45 H 3.461275 4.469459 5.690255 6.121073 5.430040 46 H 3.332338 3.678564 4.771533 5.477296 5.249535 47 H 4.010727 4.743410 5.667717 5.991362 5.427280 48 H 2.669072 3.205882 3.957431 4.272399 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408630 0.000000 33 H 2.985914 4.162235 0.000000 34 H 4.435170 5.011821 4.928226 0.000000 35 H 2.823042 7.125882 4.723234 3.494277 0.000000 36 H 7.844646 8.823028 8.540660 5.240511 5.211906 37 H 9.100584 8.398356 9.218004 5.625581 6.805890 38 H 10.991394 9.119331 10.834738 7.001993 8.928471 39 H 9.425153 7.399299 9.455169 4.997847 8.072670 40 H 7.126293 6.511914 7.555954 2.755395 5.623748 41 H 3.366938 5.159972 4.110280 3.168633 4.522101 42 H 3.386794 7.810696 4.654760 6.930190 6.062231 43 H 2.135497 7.896068 3.966669 6.556837 4.571290 44 H 2.819304 5.160295 2.701182 3.632106 2.565210 45 H 4.112940 4.601905 3.798865 2.537839 3.069252 46 H 4.259600 7.385591 6.174175 2.651965 3.061315 47 H 4.434032 8.584026 6.759030 3.894341 2.513394 48 H 3.078334 7.834919 5.639190 3.746454 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726989 2.457850 0.000000 39 H 6.291332 4.956958 4.302717 0.000000 40 H 4.746935 4.297682 4.956361 2.472530 0.000000 41 H 8.220929 8.792506 10.068843 7.338584 5.459803 42 H 11.094683 12.212319 13.880685 11.576554 9.511241 43 H 9.717304 11.122340 13.085498 11.532114 9.240390 44 H 5.987267 7.000770 8.946534 8.243120 6.076030 45 H 4.834377 5.445740 7.240993 6.599258 4.560228 46 H 5.817988 6.900191 8.476774 6.381357 4.041106 47 H 5.393491 7.007556 8.908216 7.555055 5.156870 48 H 6.714564 8.126169 9.937394 8.086614 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472699 5.980994 4.535926 0.000000 45 H 4.538773 7.176200 6.086174 1.772237 0.000000 46 H 3.518017 6.437410 6.084124 4.762096 4.409461 47 H 4.912114 6.911095 6.007958 4.909442 4.851865 48 H 3.563582 5.173861 4.576154 4.425141 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5115745671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4691200754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2311 221. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2576 468. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 0.000001548 0.000000871 2 9 0.000000209 0.000001751 0.000001040 3 9 -0.000001418 -0.000000096 -0.000000532 4 8 -0.000000978 0.000000252 -0.000000670 5 7 0.000000417 -0.000001035 0.000000037 6 7 0.000001326 -0.000000906 0.000000573 7 7 0.000001482 -0.000000957 0.000000406 8 7 -0.000000194 0.000000456 0.000000468 9 7 0.000000847 -0.000003526 -0.000001140 10 6 0.000001936 -0.000001730 -0.000001520 11 6 0.000002493 -0.000000177 0.000000489 12 6 0.000001384 -0.000000199 0.000000433 13 6 0.000000390 0.000000994 0.000000281 14 6 -0.000000444 0.000001006 0.000000738 15 6 -0.000001173 0.000001529 0.000000490 16 6 -0.000000045 0.000000720 0.000000607 17 6 0.000000268 0.000001330 0.000000707 18 6 -0.000000164 -0.000000066 -0.000000599 19 6 -0.000001179 -0.000002296 -0.000002055 20 6 0.000000024 -0.000000472 0.000000029 21 6 0.000000439 -0.000000485 -0.000000490 22 6 0.000001139 -0.000001525 -0.000000814 23 6 -0.000000585 -0.000001134 -0.000001572 24 6 -0.000000633 -0.000001513 -0.000000790 25 6 -0.000000458 -0.000001284 -0.000000715 26 6 -0.000000247 0.000000248 0.000000282 27 6 -0.000000970 0.000000120 0.000000028 28 6 -0.000000757 0.000000060 0.000000111 29 6 -0.000000806 0.000000980 0.000000255 30 6 -0.000000215 0.000001410 0.000001131 31 6 0.000000097 0.000001219 0.000000575 32 1 0.000001954 -0.000002059 -0.000000717 33 1 0.000001521 0.000000012 0.000000479 34 1 -0.000000374 -0.000000448 -0.000000258 35 1 -0.000000315 0.000001716 0.000000743 36 1 0.000000433 0.000001176 0.000000920 37 1 0.000000532 -0.000000027 0.000000168 38 1 0.000000766 -0.000001301 -0.000000562 39 1 -0.000000991 -0.000002141 -0.000001530 40 1 -0.000000945 -0.000000929 -0.000000943 41 1 -0.000000836 -0.000000398 -0.000000544 42 1 -0.000000804 0.000001021 0.000000331 43 1 0.000000024 0.000001928 0.000001145 44 1 0.000001324 0.000000823 0.000000685 45 1 0.000001222 0.000000386 0.000000627 46 1 -0.000001843 0.000000864 -0.000000033 47 1 -0.000001869 0.000001685 0.000000480 48 1 -0.000001664 0.000001468 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001337 RMS 0.000000183 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 9.73D-11 DEPred=-8.40D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00112 0.00236 0.00368 0.00474 Eigenvalues --- 0.00621 0.00780 0.00963 0.01060 0.01199 Eigenvalues --- 0.01241 0.01522 0.01728 0.01873 0.01937 Eigenvalues --- 0.01993 0.02044 0.02078 0.02108 0.02148 Eigenvalues --- 0.02153 0.02190 0.02201 0.02222 0.02225 Eigenvalues --- 0.02250 0.02328 0.02449 0.02483 0.02571 Eigenvalues --- 0.02772 0.02999 0.03473 0.03806 0.04228 Eigenvalues --- 0.04349 0.04707 0.04815 0.04989 0.05142 Eigenvalues --- 0.05299 0.05356 0.05602 0.05818 0.06464 Eigenvalues --- 0.07245 0.07786 0.08237 0.08391 0.09579 Eigenvalues --- 0.11275 0.12863 0.13129 0.13615 0.13920 Eigenvalues --- 0.14426 0.14783 0.15283 0.15378 0.15777 Eigenvalues --- 0.15880 0.15952 0.15967 0.16240 0.16516 Eigenvalues --- 0.17192 0.18101 0.19036 0.19846 0.19853 Eigenvalues --- 0.20553 0.21425 0.21626 0.22010 0.22248 Eigenvalues --- 0.22506 0.22840 0.23074 0.23487 0.24617 Eigenvalues --- 0.24714 0.24878 0.25124 0.26467 0.26994 Eigenvalues --- 0.27276 0.28339 0.29121 0.29707 0.30429 Eigenvalues --- 0.31343 0.32645 0.32831 0.33519 0.34222 Eigenvalues --- 0.34323 0.34569 0.34732 0.34769 0.35175 Eigenvalues --- 0.35399 0.35414 0.35504 0.35564 0.35599 Eigenvalues --- 0.35736 0.35919 0.36014 0.36170 0.36607 Eigenvalues --- 0.37539 0.37983 0.38943 0.40340 0.40608 Eigenvalues --- 0.41462 0.42192 0.42844 0.43381 0.43841 Eigenvalues --- 0.45010 0.45051 0.45548 0.46059 0.46703 Eigenvalues --- 0.47502 0.47676 0.48328 0.48971 0.49595 Eigenvalues --- 0.50616 0.52198 0.53230 0.54497 0.59110 Eigenvalues --- 0.60446 0.63667 1.21595 Eigenvalue 1 is 1.98D-08 Eigenvector: D18 D17 D19 D65 D35 1 0.21870 0.21212 0.21182 0.20972 0.20834 D32 D33 D30 D63 D34 1 0.20755 0.20667 0.20588 0.19407 0.19244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-1.70664685D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19841 0.73804 0.01768 0.04669 -0.00082 Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00000 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00001 0.00001 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 -0.00001 -0.00001 2.14565 A41 2.15277 0.00000 0.00000 0.00001 0.00001 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92597 A43 2.11008 0.00000 0.00000 0.00000 0.00001 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 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0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00001 3.14120 A85 3.14225 0.00000 0.00000 -0.00002 -0.00002 3.14223 D1 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D2 3.12786 0.00000 0.00001 0.00000 0.00001 3.12787 D3 0.00813 0.00000 0.00000 -0.00001 -0.00001 0.00812 D4 -3.11271 0.00000 0.00000 -0.00001 -0.00001 -3.11272 D5 1.25628 0.00000 0.00000 -0.00001 -0.00001 1.25627 D6 -0.85777 0.00000 0.00000 -0.00001 -0.00001 -0.85778 D7 -2.95837 0.00000 0.00000 -0.00001 -0.00001 -2.95838 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08614 0.00000 0.00000 0.00001 0.00001 3.08616 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08075 0.00000 0.00000 -0.00002 -0.00002 -3.08077 D13 0.06777 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-0.00002 -0.00002 3.10816 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D119 -3.14024 0.00000 0.00000 0.00001 0.00001 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 -0.00002 -0.00002 3.13186 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 -0.00001 -0.00001 -0.00871 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.127274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992627 7.927588 6.675677 2 9 0 -2.010691 10.811508 2.836278 3 9 0 2.407167 9.474696 -0.004192 4 8 0 1.072929 8.393766 4.466345 5 7 0 1.118824 11.166258 5.086134 6 7 0 2.148079 10.902796 5.922709 7 7 0 2.708283 12.540832 4.467633 8 7 0 -0.510833 7.358522 6.485694 9 7 0 3.788316 4.283099 11.980869 10 6 0 3.072218 11.751608 5.512992 11 6 0 1.473242 12.138063 4.227276 12 6 0 -0.104740 10.395514 5.143721 13 6 0 -0.064910 9.168864 4.191176 14 6 0 -1.364986 8.318329 4.370708 15 6 0 -1.372430 7.102771 3.432552 16 6 0 -1.498514 7.858748 5.799096 17 6 0 -2.208931 7.236667 8.039748 18 6 0 -0.890522 7.008250 7.764946 19 6 0 2.997289 4.745850 11.270103 20 6 0 0.110091 6.430789 8.681523 21 6 0 -0.108086 6.400848 10.064243 22 6 0 0.832861 5.846110 10.916751 23 6 0 2.017483 5.318113 10.390684 24 6 0 2.251331 5.350681 9.011715 25 6 0 1.301010 5.904237 8.167989 26 6 0 0.060032 9.653228 2.749259 27 6 0 1.185289 9.327930 1.994021 28 6 0 1.309297 9.803276 0.698688 29 6 0 0.347729 10.603682 0.104575 30 6 0 -0.780536 10.934504 0.846716 31 6 0 -0.902829 10.458336 2.140741 32 1 0 4.040963 11.807743 5.988868 33 1 0 0.809206 12.516280 3.463419 34 1 0 0.910296 7.951729 5.318814 35 1 0 -2.220215 8.955212 4.134392 36 1 0 -2.757270 7.023158 8.945074 37 1 0 -1.011159 6.828700 10.485452 38 1 0 0.658454 5.828346 11.986359 39 1 0 3.170271 4.942105 8.607200 40 1 0 1.476067 5.926002 7.098876 41 1 0 1.959724 8.708934 2.426483 42 1 0 0.479579 10.958196 -0.910401 43 1 0 -1.564777 11.557530 0.433713 44 1 0 -0.944799 11.045837 4.897844 45 1 0 -0.212190 10.060350 6.175706 46 1 0 -0.492036 6.482615 3.613518 47 1 0 -2.267991 6.499887 3.599384 48 1 0 -1.364319 7.424921 2.388890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901243 0.000000 3 F 8.727655 5.419668 0.000000 4 O 4.650508 4.243973 4.788976 0.000000 5 N 5.469887 3.870602 5.516578 2.841295 0.000000 6 N 5.987126 5.179744 6.102028 3.093893 1.352270 7 N 7.658842 5.283994 5.430385 4.457863 2.190520 8 N 2.553278 5.243180 7.423715 2.767274 4.371888 9 N 9.349253 12.644056 13.133999 8.985487 10.101556 10 C 7.263423 5.821043 6.005493 4.045705 2.083408 11 C 6.608083 3.978996 5.086360 3.773217 1.344491 12 C 4.096027 3.021588 5.801602 2.419244 1.447229 13 C 4.035473 2.884457 4.879120 1.403985 2.488325 14 C 2.848645 2.997892 5.891185 2.440956 3.846017 15 C 3.717959 3.810204 5.632281 2.952148 5.045058 16 C 1.733640 4.214191 7.179399 2.945300 4.277663 17 C 1.718208 6.316241 9.540551 4.987855 5.936285 18 C 2.539790 6.325450 8.793043 4.081123 5.338777 19 C 8.192149 11.532627 12.240096 7.956229 9.109980 20 C 3.986312 7.606268 9.485967 4.748481 6.030675 21 C 4.704666 8.678555 10.823512 6.058299 6.999715 22 C 6.078948 9.901263 11.615165 6.939447 7.898218 23 C 6.761053 10.172150 11.201896 6.741633 7.946486 24 C 6.292584 9.280167 9.915562 5.595479 7.107299 25 C 4.975566 7.967172 8.986451 4.466760 6.100811 26 C 5.264344 2.374253 3.622486 2.358090 2.978470 27 C 6.429140 3.622801 2.346781 2.645311 3.597920 28 C 7.599286 4.075308 1.344367 4.029618 4.598226 29 C 7.842120 3.614905 2.351111 4.943145 5.072181 30 C 6.921826 2.342384 3.607843 4.795039 4.651231 31 C 5.597999 1.354938 4.065017 3.684360 3.641919 32 H 8.062177 6.895927 6.635447 4.773106 3.124952 33 H 6.769684 3.354306 4.881500 4.250944 2.133454 34 H 4.132126 4.782623 5.735367 0.973935 3.229678 35 H 2.847940 2.274826 6.229799 3.357114 4.116275 36 H 2.454291 7.226781 10.619359 6.050455 6.861545 37 H 4.432623 8.681687 11.345434 6.559154 7.245955 38 H 6.777946 10.755475 12.654137 7.956368 8.736038 39 H 7.115138 9.726037 9.761290 5.784418 7.439518 40 H 4.914740 7.361752 7.994607 3.630785 5.624859 41 H 6.572057 4.511424 2.587426 2.246502 3.717432 42 H 8.876338 4.501173 2.595685 5.986464 6.034099 43 H 7.360527 2.554938 4.506250 5.764462 5.385149 44 H 4.132526 2.332615 6.142810 3.360193 2.075691 45 H 3.539700 3.866604 6.737593 2.711264 2.044944 46 H 4.209243 4.652927 5.517766 2.613222 5.167203 47 H 3.467998 4.386184 6.610019 3.937023 5.954491 48 H 4.613091 3.476625 4.914521 3.345842 5.238199 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466391 6.425856 0.000000 9 N 9.122065 11.216298 7.624818 0.000000 10 C 1.319993 1.359448 5.751836 9.905799 0.000000 11 C 2.203584 1.321106 5.646329 11.277333 2.087854 12 C 2.437078 3.601748 3.345015 9.963137 3.473962 13 C 3.301824 4.374608 2.956519 9.969823 4.273094 14 C 4.629233 5.867747 2.474667 10.037637 5.725469 15 C 5.747613 6.877218 3.182677 10.375817 6.759794 16 C 4.751752 6.433650 1.302750 8.885390 6.010641 17 C 6.075022 8.066795 2.305096 7.760346 7.393222 18 C 5.272042 7.377882 1.379615 6.862360 6.578302 19 C 8.199010 10.349825 6.482557 1.159763 9.068108 20 C 5.635894 7.863848 2.463311 5.387725 6.864758 21 C 6.519979 8.772308 3.726306 4.831176 7.710957 22 C 7.227747 9.483018 4.871054 3.508570 8.312054 23 C 7.153219 9.366291 5.079822 2.595340 8.142125 24 C 6.354416 8.517967 4.247559 3.509690 7.340762 25 C 5.544764 7.727707 2.868420 4.832477 6.661677 26 C 3.999017 4.278353 4.421822 11.311985 4.595071 27 C 4.340708 4.331398 5.189463 11.487523 4.670960 28 C 5.403969 4.863776 6.540576 12.802558 5.484652 29 C 6.097656 5.325509 7.210193 13.886460 6.163729 30 C 5.860332 5.278560 6.682699 13.750817 6.106186 31 C 4.879433 4.774029 5.351741 12.528708 5.370813 32 H 2.099123 2.151188 6.384454 9.622276 1.080775 33 H 3.231720 2.148382 6.122019 12.215044 3.147490 34 H 3.256622 5.001713 1.932127 8.131717 4.376150 35 H 5.106188 6.103918 3.316630 10.931528 6.142493 36 H 6.946130 8.964623 3.347759 7.718074 8.253505 37 H 6.884596 9.092681 4.065599 5.634831 8.101503 38 H 8.045923 10.285452 5.828034 3.490537 9.100317 39 H 6.616737 8.665455 4.887779 3.492551 7.480179 40 H 5.157853 7.224803 2.525050 5.646192 6.245032 41 H 4.131840 4.405687 4.940087 10.687285 4.474601 42 H 7.034084 6.032836 8.284974 14.889241 6.972177 43 H 6.659058 5.958057 7.441032 14.659801 6.880295 44 H 3.261395 3.970529 4.038055 10.876867 4.124674 45 H 2.518847 4.195172 2.735902 9.114856 3.753249 46 H 5.642745 6.904604 3.002826 9.652556 6.638840 47 H 6.654707 7.874655 3.486495 10.575552 7.730479 48 H 6.076218 6.861473 4.185290 11.332553 6.939964 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344153 1.553576 0.000000 14 C 4.760933 2.549601 1.563918 0.000000 15 C 5.838116 3.921389 2.560051 1.535503 0.000000 16 C 5.441920 2.967710 2.521315 1.506432 2.487554 17 C 7.219213 4.774192 4.810584 3.917154 4.684433 18 C 6.664644 4.354519 4.256961 3.669097 4.360138 19 C 10.323224 8.892348 8.891081 8.910314 9.277755 20 C 7.366918 5.318012 5.262215 4.931713 5.495555 21 C 8.335852 6.337895 6.492819 6.137823 6.787532 22 C 9.205859 7.409727 7.555134 7.334376 7.902894 23 C 9.208448 7.603582 7.589370 7.528778 7.943054 24 C 8.340554 6.779587 6.571232 6.589661 6.879573 25 C 7.376956 5.594096 5.323399 5.230174 5.568494 26 C 3.218090 2.512287 1.526218 2.538055 3.003942 27 C 3.600998 3.567144 2.532941 3.629302 3.682748 28 C 4.234269 4.701974 3.806362 4.779182 4.685979 29 C 4.540680 5.063700 4.350780 5.133821 5.127451 30 C 4.237482 4.383088 3.849028 4.427694 4.660372 31 C 3.580618 3.107858 2.563032 3.125056 3.626172 32 H 3.131374 4.460439 5.201305 6.634662 7.614219 33 H 1.080495 2.855934 3.535378 4.813842 5.836657 34 H 4.362769 2.651988 1.924581 2.492028 3.080512 35 H 4.876556 2.751081 2.166613 1.092192 2.154729 36 H 8.143531 5.732275 5.869616 4.953862 5.684365 37 H 8.574751 6.486744 6.781568 6.303513 7.067462 38 H 10.033932 8.262154 8.511592 8.263926 8.883483 39 H 8.593338 7.243001 6.916152 7.065076 7.216758 40 H 6.843669 5.128170 4.620118 4.608439 4.789640 41 H 3.903645 3.806566 2.724853 3.871211 3.833430 42 H 5.364249 6.108226 5.433623 6.185582 6.095529 43 H 4.894660 5.066178 4.698282 5.102183 5.373538 44 H 2.736703 1.090446 2.190116 2.809579 4.228205 45 H 3.309676 1.090355 2.180550 2.760724 4.197419 46 H 6.018564 4.219277 2.780658 2.169153 1.091988 47 H 6.795595 4.715988 3.511015 2.171886 1.092397 48 H 5.800442 4.242647 2.824542 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226559 1.365977 0.000000 19 C 7.735264 6.613932 5.702601 0.000000 20 C 3.596536 2.537554 1.474722 4.227963 0.000000 21 C 4.717016 3.034917 2.503580 3.719741 1.400147 22 C 5.972974 4.411722 3.775513 2.453606 2.420844 23 C 6.316624 5.202915 4.267032 1.435578 2.792386 24 C 5.538291 4.939190 3.764733 2.454097 2.420861 25 C 4.155611 3.756528 2.486786 3.720529 1.399736 26 C 3.866617 6.243175 5.749484 10.262291 6.751176 27 C 4.882610 7.241887 6.556941 10.503547 7.366964 28 C 6.138334 8.535606 7.910965 11.839835 8.748567 29 C 6.585654 8.991122 8.552291 12.884230 9.541151 30 C 5.873826 8.213040 7.955468 12.697181 9.080797 31 C 4.527280 6.847141 6.598100 11.453763 7.747838 32 H 6.805614 8.010120 7.106978 8.879811 7.184274 33 H 5.698557 7.610930 7.192399 11.229942 8.046774 34 H 2.457983 4.200521 3.180670 7.074677 3.776427 35 H 2.119983 4.266771 4.328934 9.790785 5.699075 36 H 3.489965 1.079757 2.208545 6.611116 2.939749 37 H 4.822908 2.753645 2.729092 4.584932 2.160947 38 H 6.859830 5.077500 4.648853 2.674877 3.403759 39 H 6.179790 5.875613 4.633399 2.675723 3.403880 40 H 3.777972 4.022722 2.686197 4.594128 2.150691 41 H 4.904767 7.145208 6.286129 9.746394 6.909169 42 H 7.650932 10.058977 9.630207 13.903121 10.613150 43 H 6.517109 8.771349 8.654337 13.588186 9.854697 44 H 3.358034 5.096996 4.952305 9.789565 6.060338 45 H 2.577502 3.928717 3.507298 8.031037 4.422296 46 H 2.771911 4.807062 4.203503 8.591568 5.103913 47 H 2.697653 4.501463 4.416759 9.467828 5.611435 48 H 3.440308 5.716731 5.412954 10.250707 6.539069 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414116 2.788949 2.407747 1.386149 0.000000 26 C 8.007198 9.044298 9.000900 7.907721 6.705042 27 C 8.681538 9.584486 9.342115 8.136521 7.060662 28 C 10.064746 10.967906 10.702943 9.477312 8.425737 29 C 10.819731 11.822563 11.684578 10.514508 9.381481 30 C 10.294126 11.397386 11.421912 10.345942 9.123457 31 C 8.937378 10.064969 10.149467 9.123988 7.869209 32 H 7.940895 8.373591 8.098503 7.350785 6.863476 33 H 9.044932 10.002193 10.062829 9.176552 8.129819 34 H 5.095237 5.981349 5.821139 4.711831 3.530253 35 H 6.793306 8.061525 8.386165 7.534962 6.162580 36 H 2.942445 4.261689 5.272119 5.280881 4.280827 37 H 1.084442 2.133521 3.385783 3.873020 3.401675 38 H 2.147061 1.083879 2.157192 3.407921 3.872801 39 H 3.872794 3.408040 2.156645 1.083982 2.147729 40 H 3.395353 3.872501 3.390967 2.142658 1.083569 41 H 8.242480 9.030517 8.656183 7.397850 6.423794 42 H 11.897797 12.889521 12.723608 11.533937 10.422783 43 H 11.020909 12.176333 12.284306 11.254767 9.999575 44 H 6.997692 8.150121 8.470727 7.718418 6.494117 45 H 5.340741 6.428799 6.725050 6.024357 4.851005 46 H 6.462659 7.449678 7.320091 6.160184 4.928767 47 H 6.816847 7.974119 8.116874 7.144108 5.827926 48 H 7.844609 8.946768 8.938900 7.825421 6.543275 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442928 2.786011 2.380964 1.390395 0.000000 31 C 1.394847 2.378988 2.720684 2.393949 1.384266 32 H 5.566400 5.501195 6.282188 7.050861 7.102895 33 H 3.044397 3.530742 3.905664 3.892664 3.446220 34 H 3.196976 3.608849 4.993294 5.876872 5.635203 35 H 2.757779 4.039500 4.998072 5.054821 4.098668 36 H 7.296751 8.317023 9.605670 10.030732 9.208121 37 H 8.305063 9.120029 10.488725 11.129226 10.479315 38 H 10.015580 10.600540 11.984790 12.809262 12.338363 39 H 8.135338 8.179838 9.467775 10.597869 10.570848 40 H 5.900554 6.141434 7.484883 8.489646 8.322671 41 H 2.145857 1.081632 2.146140 3.402919 3.867538 42 H 3.907950 3.404623 2.147426 1.083162 2.162385 43 H 3.410004 3.868920 3.377561 2.162368 1.083405 44 H 2.750538 3.990070 4.925222 4.984131 4.055985 45 H 3.461270 4.469438 5.690231 6.121058 5.430036 46 H 3.332342 3.678587 4.771564 5.477324 5.249547 47 H 4.010731 4.743433 5.667751 5.991395 5.427295 48 H 2.669081 3.205911 3.957471 4.272437 3.877663 31 32 33 34 35 31 C 0.000000 32 H 6.408593 0.000000 33 H 2.985912 4.162231 0.000000 34 H 4.435161 5.011875 4.928268 0.000000 35 H 2.823036 7.125894 4.723219 3.494272 0.000000 36 H 7.844638 8.823116 8.540648 5.240519 5.211902 37 H 9.100560 8.398457 9.217984 5.625596 6.805868 38 H 10.991388 9.119455 10.834744 7.002024 8.928462 39 H 9.425182 7.399376 9.455222 4.997881 8.072694 40 H 7.126311 6.511966 7.555992 2.755411 5.623770 41 H 3.366938 5.159919 4.110330 3.168633 4.522112 42 H 3.386794 7.810575 4.654737 6.930185 6.062240 43 H 2.135497 7.895991 3.966625 6.556828 4.571289 44 H 2.819315 5.160295 2.701168 3.632092 2.565201 45 H 4.112945 4.601913 3.798860 2.537818 3.069276 46 H 4.259599 7.385618 6.174210 2.651955 3.061316 47 H 4.434031 8.584048 6.759039 3.894329 2.513392 48 H 3.078337 7.834924 5.639216 3.746446 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726962 2.457853 0.000000 39 H 6.291318 4.956958 4.302716 0.000000 40 H 4.746930 4.297680 4.956361 2.472533 0.000000 41 H 8.220943 8.792520 10.068879 7.338643 5.459844 42 H 11.094687 12.212309 13.880698 11.576610 9.511282 43 H 9.717295 11.122310 13.085486 11.532147 9.240414 44 H 5.987242 7.000715 8.946490 8.243098 6.076006 45 H 4.834394 5.445716 7.240965 6.599215 4.560186 46 H 5.817986 6.900198 8.476802 6.381420 4.041159 47 H 5.393478 7.007544 8.908222 7.555105 5.156914 48 H 6.714557 8.126162 9.937408 8.086672 5.700747 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950529 2.518974 0.000000 44 H 4.472694 5.980989 4.535931 0.000000 45 H 4.538746 7.176181 6.086175 1.772239 0.000000 46 H 3.518050 6.437445 6.084135 4.762088 4.409457 47 H 4.912144 6.911137 6.007973 4.909430 4.851871 48 H 3.563616 5.173906 4.576173 4.425142 4.755299 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320482 0.0729798 0.0655350 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5105019133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4680474437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000052 -0.000007 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3647 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3632. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000414 0.000002243 0.000001500 2 9 -0.000000129 0.000001365 0.000001011 3 9 -0.000002118 0.000000026 -0.000000001 4 8 -0.000000169 0.000000202 0.000000255 5 7 -0.000000112 -0.000000658 -0.000000774 6 7 0.000001405 -0.000000850 -0.000000061 7 7 0.000001391 -0.000001830 -0.000000849 8 7 -0.000000491 0.000000281 -0.000001136 9 7 -0.000001424 -0.000003028 -0.000002629 10 6 0.000003374 -0.000002062 0.000001003 11 6 -0.000000135 -0.000000087 -0.000000651 12 6 0.000001362 0.000001424 0.000000655 13 6 0.000000480 -0.000000856 -0.000000166 14 6 -0.000000996 0.000000697 0.000001095 15 6 -0.000002135 0.000000768 -0.000000546 16 6 -0.000001235 0.000001242 0.000000656 17 6 0.000000844 0.000000709 -0.000000248 18 6 0.000000052 -0.000000249 0.000002254 19 6 0.000000918 -0.000001748 -0.000001870 20 6 -0.000000539 0.000000426 -0.000001192 21 6 0.000001066 -0.000000639 0.000000179 22 6 -0.000000832 -0.000000830 -0.000000441 23 6 0.000000489 -0.000002414 -0.000000404 24 6 -0.000000708 -0.000001460 -0.000002000 25 6 -0.000000246 -0.000001396 0.000000136 26 6 0.000000077 0.000000885 -0.000000084 27 6 -0.000000349 0.000000001 -0.000000216 28 6 -0.000000108 0.000000321 -0.000001426 29 6 -0.000000891 0.000000412 0.000000992 30 6 -0.000000274 0.000001979 0.000000386 31 6 0.000000110 0.000002641 0.000000429 32 1 0.000002158 -0.000002095 -0.000000320 33 1 0.000001736 -0.000000183 0.000001169 34 1 0.000000401 -0.000000764 0.000000322 35 1 0.000000080 0.000001580 0.000001081 36 1 -0.000000150 0.000000887 0.000000730 37 1 0.000000730 -0.000000366 0.000000444 38 1 0.000000848 -0.000001357 -0.000000687 39 1 -0.000000970 -0.000002214 -0.000001549 40 1 -0.000000654 -0.000000992 -0.000000937 41 1 -0.000001179 -0.000000434 -0.000000438 42 1 -0.000000779 0.000000835 0.000000206 43 1 -0.000000079 0.000001800 0.000001174 44 1 0.000002001 0.000000598 0.000001083 45 1 0.000001093 0.000000497 0.000000714 46 1 -0.000001532 0.000000880 0.000000182 47 1 -0.000001274 0.000002190 0.000000501 48 1 -0.000001521 0.000001625 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002151 RMS 0.000000454 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 2.39D-10 DEPred=-3.13D-11 R=-7.65D+00 Trust test=-7.65D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00187 0.00261 0.00387 0.00454 Eigenvalues --- 0.00624 0.00750 0.00880 0.00950 0.01068 Eigenvalues --- 0.01306 0.01491 0.01744 0.01909 0.01940 Eigenvalues --- 0.01977 0.02058 0.02143 0.02150 0.02156 Eigenvalues --- 0.02176 0.02191 0.02201 0.02231 0.02238 Eigenvalues --- 0.02303 0.02344 0.02395 0.02490 0.02553 Eigenvalues --- 0.02786 0.02847 0.03501 0.03923 0.04247 Eigenvalues --- 0.04514 0.04682 0.05206 0.05242 0.05315 Eigenvalues --- 0.05430 0.05610 0.05812 0.06335 0.06909 Eigenvalues --- 0.07211 0.07941 0.08375 0.08507 0.10332 Eigenvalues --- 0.11276 0.13085 0.13749 0.13906 0.14063 Eigenvalues --- 0.14521 0.14728 0.15488 0.15624 0.15790 Eigenvalues --- 0.15908 0.15966 0.15983 0.16271 0.17159 Eigenvalues --- 0.18232 0.18712 0.19740 0.20123 0.20526 Eigenvalues --- 0.21686 0.21794 0.21940 0.22263 0.22385 Eigenvalues --- 0.22800 0.22874 0.23105 0.23796 0.24555 Eigenvalues --- 0.24770 0.24927 0.25327 0.26558 0.27403 Eigenvalues --- 0.28453 0.28838 0.28941 0.30037 0.30972 Eigenvalues --- 0.31301 0.33091 0.33368 0.33894 0.34427 Eigenvalues --- 0.34457 0.34667 0.34848 0.35086 0.35306 Eigenvalues --- 0.35356 0.35498 0.35529 0.35596 0.35638 Eigenvalues --- 0.35698 0.36115 0.36305 0.36468 0.36831 Eigenvalues --- 0.37304 0.38032 0.39357 0.39648 0.41187 Eigenvalues --- 0.42158 0.43120 0.43290 0.43623 0.44065 Eigenvalues --- 0.45032 0.45577 0.45876 0.46234 0.47440 Eigenvalues --- 0.47562 0.48290 0.48349 0.49238 0.49755 Eigenvalues --- 0.50875 0.51788 0.52939 0.53847 0.59345 Eigenvalues --- 0.60867 0.63627 1.28318 Eigenvalue 1 is 8.63D-07 Eigenvector: D19 D18 D17 D27 D2 1 -0.25574 -0.24703 -0.21710 -0.20429 0.20220 D29 D26 D1 D77 D81 1 0.20113 -0.17907 0.17735 0.15461 -0.14992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-1.04352493D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01074 0.09596 0.78351 0.02229 0.08750 Iteration 1 RMS(Cart)= 0.00006059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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-3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.070038D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992646 7.927599 6.675676 2 9 0 -2.010692 10.811529 2.836255 3 9 0 2.407150 9.474625 -0.004194 4 8 0 1.072911 8.393785 4.466368 5 7 0 1.118801 11.166238 5.086196 6 7 0 2.148002 10.902762 5.922832 7 7 0 2.708341 12.540733 4.467735 8 7 0 -0.510863 7.358500 6.485670 9 7 0 3.788389 4.283178 11.980802 10 6 0 3.072192 11.751530 5.513142 11 6 0 1.473299 12.138001 4.227324 12 6 0 -0.104779 10.395522 5.143732 13 6 0 -0.064929 9.168876 4.191183 14 6 0 -1.365006 8.318331 4.370697 15 6 0 -1.372437 7.102785 3.432527 16 6 0 -1.498543 7.858743 5.799081 17 6 0 -2.208945 7.236677 8.039743 18 6 0 -0.890542 7.008243 7.764929 19 6 0 2.997357 4.745931 11.270044 20 6 0 0.110086 6.430795 8.681500 21 6 0 -0.108066 6.400870 10.064224 22 6 0 0.832907 5.846161 10.916721 23 6 0 2.017528 5.318175 10.390639 24 6 0 2.251348 5.350723 9.011666 25 6 0 1.301003 5.904249 8.167951 26 6 0 0.060029 9.653238 2.749265 27 6 0 1.185280 9.327914 1.994028 28 6 0 1.309293 9.803238 0.698686 29 6 0 0.347735 10.603650 0.104564 30 6 0 -0.780522 10.934502 0.846703 31 6 0 -0.902821 10.458355 2.140735 32 1 0 4.040912 11.807650 5.989070 33 1 0 0.809315 12.516215 3.463422 34 1 0 0.910270 7.951743 5.318832 35 1 0 -2.220235 8.955215 4.134377 36 1 0 -2.757280 7.023178 8.945074 37 1 0 -1.011138 6.828712 10.485446 38 1 0 0.658521 5.828408 11.986333 39 1 0 3.170285 4.942152 8.607139 40 1 0 1.476041 5.926001 7.098834 41 1 0 1.959704 8.708909 2.426495 42 1 0 0.479585 10.958141 -0.910420 43 1 0 -1.564758 11.557527 0.433688 44 1 0 -0.944813 11.045864 4.897825 45 1 0 -0.212273 10.060359 6.175712 46 1 0 -0.492047 6.482627 3.613501 47 1 0 -2.268002 6.499901 3.599338 48 1 0 -1.364307 7.424947 2.388867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901269 0.000000 3 F 8.727643 5.419667 0.000000 4 O 4.650497 4.243979 4.788981 0.000000 5 N 5.469847 3.870631 5.516654 2.841265 0.000000 6 N 5.987039 5.179770 6.102162 3.093877 1.352270 7 N 7.658803 5.284046 5.430459 4.457781 2.190518 8 N 2.553277 5.243198 7.423687 2.767261 4.371864 9 N 9.349257 12.644028 13.133891 8.985412 10.101426 10 C 7.263346 5.821085 6.005629 4.045654 2.083407 11 C 6.608069 3.979044 5.086393 3.773142 1.344490 12 C 4.096007 3.021591 5.801636 2.419241 1.447225 13 C 4.035468 2.884464 4.879124 1.403984 2.488317 14 C 2.848651 2.997909 5.891168 2.440960 3.846012 15 C 3.717985 3.810209 5.632225 2.952158 5.045051 16 C 1.733639 4.214212 7.179382 2.945296 4.277642 17 C 1.718209 6.316262 9.540528 4.987834 5.936227 18 C 2.539790 6.325468 8.793014 4.081100 5.338725 19 C 8.192153 11.532598 12.239990 7.956151 9.109846 20 C 3.986314 7.606274 9.485920 4.748441 6.030599 21 C 4.704675 8.678562 10.823462 6.058251 6.999621 22 C 6.078956 9.901256 11.615094 6.939384 7.898100 23 C 6.761057 10.172129 11.201806 6.741563 7.946362 24 C 6.292584 9.280145 9.915472 5.595416 7.107193 25 C 4.975565 7.967164 8.986385 4.466714 6.100732 26 C 5.264348 2.374255 3.622488 2.358091 2.978492 27 C 6.429134 3.622802 2.346782 2.645314 3.597966 28 C 7.599283 4.075309 1.344366 4.029623 4.598293 29 C 7.842123 3.614903 2.351110 4.943148 5.072249 30 C 6.921841 2.342382 3.607842 4.795042 4.651283 31 C 5.598016 1.354938 4.065016 3.684363 3.641949 32 H 8.062082 6.895971 6.635616 4.773063 3.124952 33 H 6.769703 3.354360 4.881466 4.250860 2.133452 34 H 4.132114 4.782633 5.735366 0.973934 3.229640 35 H 2.847949 2.274847 6.229787 3.357116 4.116278 36 H 2.454291 7.226802 10.619338 6.050433 6.861479 37 H 4.432638 8.681708 11.345400 6.559117 7.245873 38 H 6.777957 10.755469 12.654065 7.956303 8.735913 39 H 7.115136 9.726007 9.761186 5.784353 7.439413 40 H 4.914735 7.361744 7.994543 3.630751 5.624804 41 H 6.572043 4.511425 2.587428 2.246505 3.717471 42 H 8.876340 4.501171 2.595683 5.986468 6.034178 43 H 7.360547 2.554936 4.506249 5.764466 5.385205 44 H 4.132547 2.332613 6.142821 3.360191 2.075687 45 H 3.539647 3.866593 6.737634 2.711277 2.044939 46 H 4.209258 4.652933 5.517710 2.613236 5.167192 47 H 3.468037 4.386187 6.609953 3.937033 5.954484 48 H 4.613120 3.476623 4.914450 3.345846 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466334 6.425798 0.000000 9 N 9.121883 11.216055 7.624805 0.000000 10 C 1.319993 1.359450 5.751766 9.905547 0.000000 11 C 2.203585 1.321106 5.646295 11.277159 2.087857 12 C 2.437070 3.601742 3.345027 9.963084 3.473955 13 C 3.301823 4.374578 2.956516 9.969767 4.273080 14 C 4.629215 5.867730 2.474661 10.037611 5.725449 15 C 5.747603 6.877186 3.182669 10.375805 6.759772 16 C 4.751700 6.433614 1.302750 8.885380 6.010588 17 C 6.074906 8.066719 2.305096 7.760355 7.393107 18 C 5.271939 7.377797 1.379616 6.862358 6.578190 19 C 8.198820 10.349584 6.482543 1.159763 9.067852 20 C 5.635763 7.863719 2.463307 5.387724 6.864604 21 C 6.519816 8.772158 3.726306 4.831175 7.710769 22 C 7.227560 9.482826 4.871048 3.508569 8.311827 23 C 7.153036 9.366075 5.079811 2.595339 8.141889 24 C 6.354267 8.517770 4.247545 3.509689 7.340558 25 C 5.544645 7.727556 2.868410 4.832473 6.661518 26 C 3.999059 4.278355 4.421817 11.311918 4.595103 27 C 4.340793 4.331414 5.189444 11.487436 4.671029 28 C 5.404080 4.863840 6.540557 12.802465 5.484764 29 C 6.097760 5.325600 7.210180 13.886378 6.163847 30 C 5.860405 5.278638 6.682698 13.750753 6.106275 31 C 4.879475 4.774067 5.351747 12.528654 5.370862 32 H 2.099124 2.151190 6.384372 9.621970 1.080776 33 H 3.231720 2.148382 6.121999 12.214891 3.147492 34 H 3.256579 5.001625 1.932115 8.131653 4.376076 35 H 5.106173 6.103927 3.316629 10.931508 6.142488 36 H 6.946000 8.964541 3.347760 7.718098 8.253376 37 H 6.884439 9.092555 4.065607 5.634828 8.101329 38 H 8.045723 10.285251 5.828030 3.490536 9.100076 39 H 6.616603 8.665247 4.887762 3.492549 7.479978 40 H 5.157777 7.224675 2.525037 5.646187 6.244911 41 H 4.131926 4.405677 4.940061 10.687187 4.474657 42 H 7.034203 6.032951 8.284959 14.889154 6.972318 43 H 6.659130 5.958155 7.441035 14.659747 6.880392 44 H 3.261384 3.970535 4.038095 10.876841 4.124671 45 H 2.518827 4.195168 2.735922 9.114833 3.753235 46 H 5.642735 6.904553 3.002809 9.652535 6.638809 47 H 6.654690 7.874627 3.486494 10.575569 7.730454 48 H 6.076217 6.861445 4.185280 11.332528 6.939952 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344122 1.553576 0.000000 14 C 4.760925 2.549604 1.563922 0.000000 15 C 5.838091 3.921390 2.560052 1.535504 0.000000 16 C 5.441903 2.967711 2.521316 1.506431 2.487560 17 C 7.219172 4.774171 4.810573 3.917156 4.684455 18 C 6.664593 4.354510 4.256951 3.669095 4.360146 19 C 10.323050 8.892291 8.891024 8.910289 9.277744 20 C 7.366833 5.317991 5.262191 4.931704 5.495559 21 C 8.335753 6.337863 6.492790 6.137818 6.787542 22 C 9.205726 7.409680 7.555092 7.334363 7.902899 23 C 9.208293 7.603531 7.589320 7.528757 7.943049 24 C 8.340409 6.779547 6.571186 6.589637 6.879560 25 C 7.376848 5.594074 5.323367 5.230156 5.568484 26 C 3.218079 2.512294 1.526221 2.538060 3.003934 27 C 3.600993 3.567166 2.532944 3.629293 3.682715 28 C 4.234300 4.702002 3.806368 4.779172 4.685937 29 C 4.540735 5.063723 4.350784 5.133815 5.127415 30 C 4.237536 4.383102 3.849033 4.427697 4.660354 31 C 3.580643 3.107862 2.563037 3.125068 3.626171 32 H 3.131377 4.460433 5.201294 6.634639 7.614199 33 H 1.080494 2.855932 3.535339 4.813839 5.836628 34 H 4.362699 2.651988 1.924582 2.492033 3.080525 35 H 4.876572 2.751079 2.166615 1.092192 2.154727 36 H 8.143487 5.732249 5.869604 4.953864 5.684391 37 H 8.574676 6.486720 6.781550 6.303518 7.067483 38 H 10.033795 8.262103 8.511549 8.263915 8.883492 39 H 8.593182 7.242961 6.916102 7.065047 7.216736 40 H 6.843575 5.128162 4.620093 4.608419 4.789620 41 H 3.903619 3.806590 2.724854 3.871198 3.833393 42 H 5.364321 6.108254 5.433628 6.185572 6.095485 43 H 4.894733 5.066192 4.698288 5.102188 5.373523 44 H 2.736713 1.090445 2.190119 2.809601 4.228219 45 H 3.309678 1.090355 2.180552 2.760713 4.197415 46 H 6.018523 4.219281 2.780662 2.169151 1.091987 47 H 6.795577 4.715989 3.511016 2.171885 1.092397 48 H 5.800414 4.242642 2.824538 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735253 6.613943 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717019 3.034928 2.503583 3.719741 1.400148 22 C 5.972971 4.411734 3.775514 2.453607 2.420844 23 C 6.316616 5.202926 4.267031 1.435577 2.792385 24 C 5.538280 4.939197 3.764731 2.454093 2.420861 25 C 4.155604 3.756532 2.486784 3.720524 1.399737 26 C 3.866619 6.243171 5.749476 10.262224 6.751152 27 C 4.882601 7.241872 6.556920 10.503459 7.366927 28 C 6.138325 8.535593 7.910945 11.839743 8.748530 29 C 6.585650 8.991117 8.552279 12.884149 9.541122 30 C 5.873832 8.213046 7.955468 12.697118 9.080782 31 C 4.527291 6.847151 6.598105 11.453709 7.747827 32 H 6.805551 8.009980 7.106843 8.879503 7.184089 33 H 5.698558 7.610922 7.192373 11.229791 8.046713 34 H 2.457981 4.200498 3.180646 7.074609 3.776389 35 H 2.119984 4.266777 4.328937 9.790765 5.699072 36 H 3.489965 1.079758 2.208547 6.611141 2.939758 37 H 4.822918 2.753659 2.729100 4.584932 2.160950 38 H 6.859830 5.077515 4.648855 2.674879 3.403759 39 H 6.179777 5.875619 4.633396 2.675718 3.403881 40 H 3.777962 4.022723 2.686195 4.594122 2.150693 41 H 4.904752 7.145184 6.286099 9.746295 6.909122 42 H 7.650925 10.058971 9.630193 13.903036 10.613119 43 H 6.517118 8.771362 8.654343 13.588132 9.854688 44 H 3.358067 5.097017 4.952334 9.789537 6.060351 45 H 2.577489 3.928675 3.507288 8.031007 4.422286 46 H 2.771911 4.807073 4.203502 8.591548 5.103907 47 H 2.697664 4.501502 4.416782 9.467848 5.611457 48 H 3.440314 5.716752 5.412960 10.250684 6.539067 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788821 2.426246 1.399035 0.000000 25 C 2.414116 2.788947 2.407744 1.386147 0.000000 26 C 8.007171 9.044254 9.000843 7.907667 6.705006 27 C 8.681497 9.584426 9.342040 8.136448 7.060609 28 C 10.064706 10.967846 10.702866 9.477236 8.425681 29 C 10.819701 11.822514 11.684511 10.514440 9.381434 30 C 10.294111 11.397352 11.421862 10.345891 9.123424 31 C 8.937366 10.064941 10.149424 9.123946 7.869184 32 H 7.940666 8.373315 8.098221 7.350547 6.863291 33 H 9.044867 10.002093 10.062699 9.176424 8.129726 34 H 5.095191 5.981291 5.821077 4.711775 3.530211 35 H 6.793308 8.061519 8.386150 7.534943 6.162567 36 H 2.942466 4.261714 5.272143 5.280899 4.280839 37 H 1.084443 2.133520 3.385783 3.873021 3.401677 38 H 2.147061 1.083879 2.157192 3.407921 3.872799 39 H 3.872795 3.408040 2.156644 1.083982 2.147727 40 H 3.395354 3.872500 3.390965 2.142655 1.083569 41 H 8.242428 9.030445 8.656097 7.397766 6.423731 42 H 11.897767 12.889470 12.723538 11.533866 10.422733 43 H 11.020902 12.176308 12.284265 11.254723 9.999548 44 H 6.997699 8.150111 8.470707 7.718404 6.494121 45 H 5.340715 6.428766 6.725022 6.024345 4.851006 46 H 6.462659 7.449673 7.320076 6.160163 4.928749 47 H 6.816882 7.974153 8.116897 7.144119 5.827935 48 H 7.844614 8.946765 8.938884 7.825396 6.543256 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824977 2.428798 1.385003 0.000000 30 C 2.442929 2.786011 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720685 2.393949 1.384265 32 H 5.566441 5.501281 6.282322 7.050999 7.102996 33 H 3.044353 3.530684 3.905635 3.892671 3.446246 34 H 3.196978 3.608849 4.993295 5.876873 5.635207 35 H 2.757784 4.039495 4.998067 5.054819 4.098676 36 H 7.296746 8.317008 9.605658 10.030728 9.208129 37 H 8.305050 9.120002 10.488702 11.129214 10.479316 38 H 10.015536 10.600480 11.984730 12.809214 12.338330 39 H 8.135276 8.179755 9.467686 10.597789 10.570785 40 H 5.900521 6.141384 7.484829 8.489599 8.322638 41 H 2.145857 1.081632 2.146140 3.402918 3.867538 42 H 3.907952 3.404624 2.147426 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750532 3.990073 4.925229 4.984133 4.055981 45 H 3.461277 4.469464 5.690262 6.121079 5.430043 46 H 3.332337 3.678556 4.771523 5.477290 5.249532 47 H 4.010722 4.743398 5.667702 5.991350 5.427272 48 H 2.669064 3.205866 3.957413 4.272386 3.877635 31 32 33 34 35 31 C 0.000000 32 H 6.408649 0.000000 33 H 2.985916 4.162233 0.000000 34 H 4.435166 5.011802 4.928198 0.000000 35 H 2.823051 7.125885 4.723248 3.494274 0.000000 36 H 7.844647 8.822956 8.540642 5.240496 5.211909 37 H 9.100563 8.398240 9.217948 5.625559 6.805881 38 H 10.991360 9.119159 10.834644 7.001964 8.928459 39 H 9.425130 7.399145 9.455075 4.997827 8.072669 40 H 7.126287 6.511831 7.555903 2.755384 5.623753 41 H 3.366938 5.159996 4.110254 3.168630 4.522103 42 H 3.386794 7.810741 4.654762 6.930187 6.062236 43 H 2.135497 7.896099 3.966685 6.556834 4.571299 44 H 2.819304 5.160290 2.701187 3.632101 2.565222 45 H 4.112943 4.601896 3.798867 2.537835 3.069251 46 H 4.259600 7.385589 6.174160 2.651971 3.061313 47 H 4.434028 8.584021 6.759022 3.894344 2.513387 48 H 3.078329 7.834918 5.639177 3.746453 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726990 2.457851 0.000000 39 H 6.291335 4.956959 4.302715 0.000000 40 H 4.746937 4.297683 4.956360 2.472530 0.000000 41 H 8.220918 8.792481 10.068806 7.338550 5.459786 42 H 11.094683 12.212297 13.880649 11.576524 9.511231 43 H 9.717310 11.122321 13.085464 11.532091 9.240385 44 H 5.987258 7.000734 8.946478 8.243078 6.076016 45 H 4.834345 5.445689 7.240925 6.599210 4.560205 46 H 5.818002 6.900207 8.476799 6.381392 4.041132 47 H 5.393524 7.007589 8.908262 7.555105 5.156907 48 H 6.714584 8.126180 9.937410 8.086637 5.700719 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950529 2.518974 0.000000 44 H 4.472700 5.980996 4.535929 0.000000 45 H 4.538780 7.176207 6.086179 1.772239 0.000000 46 H 3.518010 6.437403 6.084121 4.762102 4.409463 47 H 4.912105 6.911082 6.007950 4.909447 4.851864 48 H 3.563569 5.173847 4.576147 4.425142 4.755289 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774410 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320459 0.0729808 0.0655357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5141461905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4716916624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3642 3537. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000088 0.000002633 0.000001563 2 9 0.000000502 0.000001924 0.000001928 3 9 -0.000000984 -0.000000236 -0.000000388 4 8 0.000000591 0.000000836 -0.000001842 5 7 0.000001123 -0.000001211 -0.000000599 6 7 0.000001357 -0.000000018 -0.000000294 7 7 0.000002355 -0.000001601 0.000000469 8 7 -0.000000412 0.000001493 0.000000692 9 7 -0.000000786 -0.000002505 -0.000002647 10 6 0.000003171 -0.000001134 -0.000000584 11 6 0.000000628 -0.000000221 0.000000464 12 6 0.000000568 0.000000843 0.000000179 13 6 -0.000001111 -0.000001139 -0.000000156 14 6 -0.000000227 0.000001952 -0.000000386 15 6 -0.000002395 0.000001028 0.000000131 16 6 -0.000000468 -0.000000160 -0.000000171 17 6 0.000000560 0.000000179 0.000000088 18 6 0.000000004 -0.000000124 0.000001150 19 6 0.000000213 -0.000002681 -0.000000835 20 6 0.000000186 -0.000000107 -0.000000939 21 6 0.000000209 -0.000000179 -0.000000551 22 6 0.000000016 -0.000001319 0.000000017 23 6 0.000000416 -0.000002468 -0.000000492 24 6 -0.000000325 -0.000001954 -0.000001669 25 6 -0.000001310 -0.000000358 -0.000001030 26 6 -0.000000389 0.000000975 0.000000167 27 6 -0.000000438 0.000000547 -0.000000523 28 6 -0.000001689 0.000000572 -0.000000005 29 6 -0.000000437 0.000000623 0.000000464 30 6 -0.000000038 0.000001646 0.000000147 31 6 -0.000000655 0.000000657 0.000000534 32 1 0.000002054 -0.000002235 -0.000000614 33 1 0.000001674 0.000000093 0.000000887 34 1 -0.000000336 -0.000001448 0.000001341 35 1 -0.000000132 0.000001911 0.000001161 36 1 0.000000288 0.000001110 0.000000497 37 1 0.000001011 -0.000000323 0.000000022 38 1 0.000000821 -0.000001386 -0.000000631 39 1 -0.000000892 -0.000002167 -0.000001521 40 1 -0.000000921 -0.000000926 -0.000000612 41 1 -0.000000926 -0.000000642 -0.000000298 42 1 -0.000000766 0.000000937 0.000000600 43 1 0.000000025 0.000001885 0.000001371 44 1 0.000001125 0.000000481 0.000000921 45 1 0.000000824 0.000000289 0.000000581 46 1 -0.000001080 0.000000429 0.000000158 47 1 -0.000001379 0.000001930 0.000000368 48 1 -0.000001715 0.000001567 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001950 RMS 0.000000335 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 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -1.98D-10 DEPred=-2.07D-10 R= 9.56D-01 Trust test= 9.56D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00001 0.00204 0.00261 0.00453 0.00548 Eigenvalues --- 0.00711 0.00854 0.00922 0.01043 0.01227 Eigenvalues --- 0.01412 0.01567 0.01755 0.01877 0.01961 Eigenvalues --- 0.01971 0.02047 0.02086 0.02156 0.02162 Eigenvalues --- 0.02183 0.02202 0.02212 0.02226 0.02242 Eigenvalues --- 0.02294 0.02322 0.02388 0.02450 0.02561 Eigenvalues --- 0.02787 0.03213 0.03552 0.04334 0.04473 Eigenvalues --- 0.04512 0.04892 0.05003 0.05272 0.05330 Eigenvalues --- 0.05408 0.05732 0.05891 0.06613 0.07181 Eigenvalues --- 0.07491 0.07720 0.08379 0.08504 0.09887 Eigenvalues --- 0.10886 0.12589 0.13628 0.14023 0.14358 Eigenvalues --- 0.14516 0.14786 0.15528 0.15566 0.15815 Eigenvalues --- 0.15912 0.15945 0.15976 0.16349 0.17258 Eigenvalues --- 0.18444 0.18715 0.19609 0.20053 0.20587 Eigenvalues --- 0.21102 0.21792 0.21812 0.22253 0.22352 Eigenvalues --- 0.22912 0.23064 0.23449 0.23868 0.24702 Eigenvalues --- 0.24728 0.25102 0.25280 0.26647 0.27585 Eigenvalues --- 0.28179 0.28582 0.29175 0.29813 0.30753 Eigenvalues --- 0.31320 0.32961 0.33577 0.33762 0.34457 Eigenvalues --- 0.34562 0.34691 0.34836 0.35040 0.35265 Eigenvalues --- 0.35375 0.35384 0.35506 0.35555 0.35605 Eigenvalues --- 0.35759 0.36019 0.36273 0.36370 0.37146 Eigenvalues --- 0.37539 0.38114 0.39028 0.40012 0.41239 Eigenvalues --- 0.41583 0.42618 0.43266 0.43579 0.44515 Eigenvalues --- 0.45139 0.45409 0.45956 0.46291 0.47403 Eigenvalues --- 0.47758 0.48392 0.48439 0.49353 0.49678 Eigenvalues --- 0.51026 0.52076 0.53278 0.54126 0.58918 Eigenvalues --- 0.60712 0.64480 1.28870 Eigenvalue 1 is 1.22D-05 Eigenvector: D33 D30 D36 D35 D16 1 -0.23600 -0.21216 -0.21175 -0.20211 -0.20055 D34 D32 D38 D15 D57 1 -0.18656 -0.17827 -0.17787 -0.17677 0.16951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-6.02960921D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05902 0.03677 0.30127 0.58805 0.01489 Iteration 1 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 -0.00001 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00351 0.00000 -0.00001 0.00000 -0.00001 0.00350 D112 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.148142D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992627 7.927636 6.675695 2 9 0 -2.010693 10.811509 2.836250 3 9 0 2.407166 9.474641 -0.004189 4 8 0 1.072932 8.393805 4.466377 5 7 0 1.118795 11.166277 5.086163 6 7 0 2.148016 10.902819 5.922779 7 7 0 2.708299 12.540804 4.467679 8 7 0 -0.510845 7.358528 6.485693 9 7 0 3.788337 4.283062 11.980802 10 6 0 3.072185 11.751603 5.513075 11 6 0 1.473259 12.138051 4.227289 12 6 0 -0.104772 10.395543 5.143720 13 6 0 -0.064915 9.168884 4.191186 14 6 0 -1.364987 8.318337 4.370710 15 6 0 -1.372411 7.102775 3.432559 16 6 0 -1.498523 7.858767 5.799100 17 6 0 -2.208931 7.236700 8.039760 18 6 0 -0.890528 7.008265 7.764949 19 6 0 2.997314 4.745837 11.270049 20 6 0 0.110091 6.430798 8.681516 21 6 0 -0.108068 6.400856 10.064239 22 6 0 0.832888 5.846113 10.916732 23 6 0 2.017501 5.318111 10.390648 24 6 0 2.251329 5.350676 9.011676 25 6 0 1.300999 5.904237 8.167965 26 6 0 0.060036 9.653236 2.749262 27 6 0 1.185293 9.327922 1.994031 28 6 0 1.309300 9.803239 0.698686 29 6 0 0.347731 10.603631 0.104556 30 6 0 -0.780532 10.934474 0.846691 31 6 0 -0.902824 10.458335 2.140726 32 1 0 4.040914 11.807738 5.988985 33 1 0 0.809254 12.516261 3.463404 34 1 0 0.910298 7.951765 5.318845 35 1 0 -2.220218 8.955213 4.134382 36 1 0 -2.757271 7.023195 8.945086 37 1 0 -1.011135 6.828705 10.485462 38 1 0 0.658497 5.828346 11.986343 39 1 0 3.170258 4.942091 8.607148 40 1 0 1.476042 5.925998 7.098849 41 1 0 1.959724 8.708930 2.426504 42 1 0 0.479578 10.958116 -0.910430 43 1 0 -1.564775 11.557486 0.433672 44 1 0 -0.944820 11.045866 4.897813 45 1 0 -0.212252 10.060393 6.175707 46 1 0 -0.492014 6.482628 3.613543 47 1 0 -2.267970 6.499886 3.599379 48 1 0 -1.364285 7.424921 2.388896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727648 5.419667 0.000000 4 O 4.650502 4.243978 4.788982 0.000000 5 N 5.469844 3.870616 5.516631 2.841274 0.000000 6 N 5.987053 5.179756 6.102115 3.093875 1.352270 7 N 7.658800 5.284025 5.430436 4.457805 2.190518 8 N 2.553277 5.243192 7.423698 2.767270 4.371884 9 N 9.349254 12.644059 13.133931 8.985445 10.101543 10 C 7.263357 5.821067 6.005581 4.045664 2.083409 11 C 6.608057 3.979023 5.086388 3.773169 1.344490 12 C 4.096000 3.021586 5.801625 2.419242 1.447225 13 C 4.035465 2.884462 4.879123 1.403985 2.488319 14 C 2.848651 2.997902 5.891173 2.440962 3.846012 15 C 3.717987 3.810209 5.632245 2.952159 5.045053 16 C 1.733640 4.214201 7.179389 2.945301 4.277646 17 C 1.718209 6.316255 9.540537 4.987844 5.936250 18 C 2.539791 6.325466 8.793026 4.081112 5.338758 19 C 8.192150 11.532627 12.240029 7.956185 9.109958 20 C 3.986314 7.606280 9.485937 4.748458 6.030656 21 C 4.704674 8.678576 10.823483 6.058272 6.999691 22 C 6.078955 9.901279 11.615123 6.939412 7.898192 23 C 6.761055 10.172153 11.201839 6.741594 7.946464 24 C 6.292582 9.280163 9.915503 5.595444 7.107285 25 C 4.975564 7.967171 8.986406 4.466735 6.100801 26 C 5.264345 2.374255 3.622486 2.358094 2.978484 27 C 6.429137 3.622801 2.346781 2.645316 3.597951 28 C 7.599283 4.075308 1.344366 4.029624 4.598273 29 C 7.842118 3.614904 2.351110 4.943150 5.072230 30 C 6.921830 2.342384 3.607842 4.795045 4.651268 31 C 5.598005 1.354938 4.065016 3.684365 3.641939 32 H 8.062100 6.895953 6.635556 4.773069 3.124954 33 H 6.769682 3.354341 4.881493 4.250897 2.133452 34 H 4.132124 4.782636 5.735369 0.973936 3.229660 35 H 2.847947 2.274837 6.229788 3.357118 4.116272 36 H 2.454290 7.226796 10.619346 6.050443 6.861509 37 H 4.432638 8.681722 11.345419 6.559136 7.245934 38 H 6.777957 10.755496 12.654097 7.956332 8.736010 39 H 7.115134 9.726027 9.761221 5.784383 7.439512 40 H 4.914734 7.361745 7.994561 3.630768 5.624861 41 H 6.572049 4.511424 2.587429 2.246505 3.717459 42 H 8.876335 4.501173 2.595682 5.986469 6.034157 43 H 7.360532 2.554937 4.506249 5.764467 5.385189 44 H 4.132522 2.332606 6.142815 3.360191 2.075688 45 H 3.539651 3.866593 6.737623 2.711277 2.044938 46 H 4.209262 4.652933 5.517732 2.613232 5.167193 47 H 3.468042 4.386188 6.609975 3.937035 5.954486 48 H 4.613119 3.476628 4.914473 3.345847 5.238194 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466365 6.425827 0.000000 9 N 9.122032 11.216229 7.624807 0.000000 10 C 1.319993 1.359449 5.751800 9.905730 0.000000 11 C 2.203584 1.321107 5.646317 11.277296 2.087858 12 C 2.437072 3.601742 3.345033 9.963153 3.473957 13 C 3.301820 4.374587 2.956519 9.969801 4.273082 14 C 4.629218 5.867733 2.474660 10.037614 5.725453 15 C 5.747603 6.877196 3.182661 10.375768 6.759777 16 C 4.751716 6.433624 1.302749 8.885381 6.010604 17 C 6.074950 8.066749 2.305095 7.760350 7.393151 18 C 5.271991 7.377841 1.379616 6.862356 6.578244 19 C 8.198965 10.349748 6.482546 1.159762 9.068028 20 C 5.635844 7.863796 2.463307 5.387722 6.864692 21 C 6.519914 8.772250 3.726306 4.831174 7.710876 22 C 7.227684 9.482951 4.871050 3.508568 8.311967 23 C 7.153170 9.366219 5.079814 2.595338 8.142045 24 C 6.354388 8.517903 4.247548 3.509687 7.340700 25 C 5.544738 7.727654 2.868411 4.832472 6.661624 26 C 3.999041 4.278353 4.421821 11.311955 4.595089 27 C 4.340761 4.331408 5.189453 11.487474 4.671002 28 C 5.404042 4.863822 6.540565 12.802505 5.484726 29 C 6.097727 5.325577 7.210184 13.886418 6.163811 30 C 5.860381 5.278617 6.682699 13.750792 6.106248 31 C 4.879459 4.774055 5.351746 12.528690 5.370845 32 H 2.099124 2.151190 6.384410 9.622183 1.080776 33 H 3.231719 2.148382 6.122018 12.215015 3.147493 34 H 3.256594 5.001657 1.932126 8.131676 4.376100 35 H 5.106173 6.103919 3.316628 10.931516 6.142485 36 H 6.946054 8.964577 3.347759 7.718088 8.253430 37 H 6.884527 9.092633 4.065606 5.634827 8.101424 38 H 8.045853 10.285382 5.828033 3.490535 9.100224 39 H 6.616728 8.665394 4.887766 3.492547 7.480131 40 H 5.157852 7.224761 2.525039 5.646186 6.245001 41 H 4.131893 4.405680 4.940072 10.687223 4.474633 42 H 7.034166 6.032923 8.284963 14.889194 6.972277 43 H 6.659107 5.958128 7.441033 14.659784 6.880364 44 H 3.261388 3.970533 4.038088 10.876903 4.124675 45 H 2.518832 4.195166 2.735932 9.114900 3.753238 46 H 5.642732 6.904567 3.002799 9.652488 6.638813 47 H 6.654693 7.874636 3.486482 10.575510 7.730460 48 H 6.076213 6.861453 4.185274 11.332496 6.939953 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344134 1.553577 0.000000 14 C 4.760927 2.549602 1.563920 0.000000 15 C 5.838102 3.921390 2.560052 1.535504 0.000000 16 C 5.441907 2.967709 2.521315 1.506431 2.487558 17 C 7.219189 4.774182 4.810578 3.917155 4.684442 18 C 6.664625 4.354527 4.256959 3.669095 4.360132 19 C 10.323180 8.892358 8.891057 8.910292 9.277710 20 C 7.366892 5.318023 5.262206 4.931704 5.495536 21 C 8.335825 6.337905 6.492811 6.137821 6.787520 22 C 9.205825 7.409737 7.555120 7.334368 7.902873 23 C 9.208407 7.603592 7.589350 7.528760 7.943018 24 C 8.340516 6.779600 6.571212 6.589637 6.879527 25 C 7.376926 5.594111 5.323384 5.230154 5.568455 26 C 3.218085 2.512291 1.526222 2.538058 3.003939 27 C 3.600999 3.567159 2.532944 3.629297 3.682729 28 C 4.234297 4.701994 3.806366 4.779174 4.685951 29 C 4.540726 5.063717 4.350784 5.133814 5.127425 30 C 4.237525 4.383099 3.849034 4.427694 4.660360 31 C 3.580637 3.107861 2.563037 3.125062 3.626172 32 H 3.131379 4.460435 5.201294 6.634643 7.614202 33 H 1.080494 2.855933 3.535360 4.813844 5.836647 34 H 4.362730 2.651996 1.924587 2.492038 3.080523 35 H 4.876562 2.751077 2.166613 1.092192 2.154730 36 H 8.143509 5.732265 5.869611 4.953863 5.684375 37 H 8.574736 6.486758 6.781569 6.303523 7.067466 38 H 10.033899 8.262164 8.511580 8.263922 8.883466 39 H 8.593300 7.243017 6.916130 7.065047 7.216701 40 H 6.843644 5.128190 4.620104 4.608413 4.789590 41 H 3.903632 3.806582 2.724853 3.871202 3.833407 42 H 5.364309 6.108247 5.433627 6.185572 6.095496 43 H 4.894715 5.066189 4.698288 5.102183 5.373526 44 H 2.736709 1.090445 2.190117 2.809589 4.228211 45 H 3.309673 1.090355 2.180555 2.760719 4.197420 46 H 6.018537 4.219277 2.780657 2.169150 1.091988 47 H 6.795584 4.715989 3.511016 2.171887 1.092396 48 H 5.800426 4.242643 2.824538 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613937 5.702598 0.000000 20 C 3.596533 2.537557 1.474721 4.227961 0.000000 21 C 4.717020 3.034926 2.503582 3.719740 1.400147 22 C 5.972973 4.411731 3.775513 2.453605 2.420844 23 C 6.316618 5.202921 4.267030 1.435576 2.792385 24 C 5.538280 4.939193 3.764730 2.454093 2.420861 25 C 4.155603 3.756529 2.486783 3.720524 1.399737 26 C 3.866619 6.243174 5.749483 10.262259 6.751166 27 C 4.882606 7.241879 6.556931 10.503497 7.366943 28 C 6.138328 8.535598 7.910954 11.839781 8.748544 29 C 6.585649 8.991118 8.552285 12.884187 9.541135 30 C 5.873827 8.213044 7.955471 12.697155 9.080792 31 C 4.527285 6.847148 6.598107 11.453744 7.747837 32 H 6.805570 8.010032 7.106905 8.879706 7.184189 33 H 5.698559 7.610929 7.192397 11.229907 8.046763 34 H 2.457990 4.200510 3.180659 7.074634 3.776404 35 H 2.119982 4.266777 4.328938 9.790773 5.699073 36 H 3.489964 1.079758 2.208546 6.611132 2.939757 37 H 4.822920 2.753658 2.729098 4.584930 2.160949 38 H 6.859833 5.077511 4.648854 2.674877 3.403760 39 H 6.179777 5.875614 4.633396 2.675719 3.403880 40 H 3.777960 4.022721 2.686195 4.594122 2.150692 41 H 4.904758 7.145193 6.286111 9.746332 6.909139 42 H 7.650925 10.058972 9.630198 13.903074 10.613131 43 H 6.517111 8.771357 8.654343 13.588167 9.854696 44 H 3.358051 5.097014 4.952337 9.789595 6.060371 45 H 2.577496 3.928698 3.507312 8.031074 4.422324 46 H 2.771909 4.807060 4.203485 8.591504 5.103878 47 H 2.697661 4.501484 4.416760 9.467792 5.611422 48 H 3.440311 5.716740 5.412948 10.250655 6.539047 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007191 9.044283 9.000875 7.907693 6.705022 27 C 8.681518 9.584456 9.342073 8.136477 7.060628 28 C 10.064726 10.967875 10.702899 9.477264 8.425700 29 C 10.819721 11.822543 11.684543 10.514467 9.381450 30 C 10.294129 11.397381 11.421893 10.345915 9.123438 31 C 8.937383 10.064968 10.149453 9.123969 7.869196 32 H 7.940788 8.373476 8.098400 7.350709 6.863411 33 H 9.044926 10.002177 10.062800 9.176520 8.129796 34 H 5.095208 5.981313 5.821101 4.711797 3.530227 35 H 6.793314 8.061528 8.386157 7.534946 6.162566 36 H 2.942463 4.261708 5.272135 5.280892 4.280835 37 H 1.084442 2.133519 3.385782 3.873020 3.401676 38 H 2.147061 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408040 2.156644 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242448 9.030474 8.656129 7.397796 6.423752 42 H 11.897786 12.889499 12.723570 11.533892 10.422748 43 H 11.020919 12.176335 12.284293 11.254745 9.999559 44 H 6.997730 8.150158 8.470759 7.718447 6.494147 45 H 5.340763 6.428826 6.725085 6.024399 4.851047 46 H 6.462630 7.449638 7.320035 6.160121 4.928711 47 H 6.816846 7.974108 8.116845 7.144068 5.827891 48 H 7.844596 8.946743 8.938857 7.825368 6.543231 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824977 2.428798 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566423 5.501247 6.282276 7.050956 7.102965 33 H 3.044378 3.530718 3.905662 3.892688 3.446252 34 H 3.196983 3.608853 4.993298 5.876877 5.635213 35 H 2.757781 4.039495 4.998065 5.054814 4.098669 36 H 7.296750 8.317015 9.605662 10.030729 9.208127 37 H 8.305069 9.120021 10.488720 11.129232 10.479333 38 H 10.015567 10.600512 11.984762 12.809246 12.338363 39 H 8.135305 8.179787 9.467719 10.597819 10.570813 40 H 5.900532 6.141400 7.484844 8.489610 8.322646 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750531 3.990070 4.925225 4.984132 4.055982 45 H 3.461277 4.469458 5.690255 6.121075 5.430043 46 H 3.332340 3.678570 4.771538 5.477301 5.249537 47 H 4.010726 4.743412 5.667717 5.991361 5.427277 48 H 2.669071 3.205882 3.957431 4.272400 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408629 0.000000 33 H 2.985925 4.162234 0.000000 34 H 4.435171 5.011823 4.928235 0.000000 35 H 2.823042 7.125884 4.723238 3.494280 0.000000 36 H 7.844646 8.823021 8.540651 5.240508 5.211908 37 H 9.100580 8.398349 9.217994 5.625575 6.805889 38 H 10.991391 9.119329 10.834733 7.001988 8.928470 39 H 9.425155 7.399319 9.455184 4.997849 8.072671 40 H 7.126294 6.511930 7.555967 2.755397 5.623749 41 H 3.366938 5.159964 4.110293 3.168632 4.522104 42 H 3.386794 7.810691 4.654774 6.930190 6.062232 43 H 2.135497 7.896067 3.966678 6.556838 4.571289 44 H 2.819305 5.160295 2.701179 3.632105 2.565208 45 H 4.112945 4.601901 3.798862 2.537842 3.069260 46 H 4.259601 7.385591 6.174186 2.651961 3.061314 47 H 4.434028 8.584027 6.759036 3.894342 2.513392 48 H 3.078333 7.834915 5.639201 3.746451 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726984 2.457851 0.000000 39 H 6.291328 4.956958 4.302715 0.000000 40 H 4.746933 4.297683 4.956361 2.472531 0.000000 41 H 8.220928 8.792500 10.068836 7.338585 5.459804 42 H 11.094683 12.212314 13.880681 11.576554 9.511241 43 H 9.717305 11.122336 13.085495 11.532116 9.240390 44 H 5.987260 7.000762 8.946530 8.243125 6.076033 45 H 4.834373 5.445733 7.240989 6.599265 4.560236 46 H 5.817986 6.900183 8.476765 6.381347 4.041094 47 H 5.393500 7.007559 8.908217 7.555051 5.156865 48 H 6.714568 8.126166 9.937389 8.086606 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472696 5.980994 4.535929 0.000000 45 H 4.538772 7.176202 6.086178 1.772237 0.000000 46 H 3.518025 6.437415 6.084125 4.762092 4.409462 47 H 4.912119 6.911094 6.007953 4.909438 4.851871 48 H 3.563584 5.173862 4.576154 4.425139 4.755295 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118058238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4693513387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000048 0.000013 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3671 3670. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000234 0.000001594 0.000001004 2 9 0.000000243 0.000001701 0.000001299 3 9 -0.000001360 -0.000000326 -0.000000422 4 8 -0.000000361 -0.000000249 -0.000000308 5 7 0.000001816 -0.000000570 -0.000000164 6 7 0.000001393 -0.000001302 0.000000521 7 7 0.000002013 -0.000001554 -0.000000242 8 7 -0.000000157 0.000000087 0.000000140 9 7 0.000000034 -0.000002990 -0.000001723 10 6 0.000002081 -0.000000898 -0.000000786 11 6 0.000001949 0.000000287 0.000000313 12 6 0.000000338 0.000000271 0.000000625 13 6 -0.000000109 -0.000000046 0.000000439 14 6 -0.000000645 0.000001346 0.000000415 15 6 -0.000001431 0.000001341 0.000000312 16 6 -0.000000455 0.000000917 0.000000240 17 6 0.000000158 0.000000793 0.000000571 18 6 0.000000041 0.000000220 0.000000445 19 6 -0.000000260 -0.000002385 -0.000001818 20 6 -0.000000135 -0.000000522 -0.000000569 21 6 0.000000219 -0.000000523 -0.000000066 22 6 0.000000031 -0.000001054 -0.000000324 23 6 0.000000340 -0.000002092 -0.000000845 24 6 -0.000000209 -0.000001839 -0.000001326 25 6 -0.000000951 -0.000000879 -0.000000838 26 6 -0.000000576 0.000000712 0.000000588 27 6 -0.000000744 0.000000012 -0.000000224 28 6 -0.000000664 0.000000417 -0.000000597 29 6 -0.000000709 0.000000823 0.000000641 30 6 -0.000000313 0.000001508 0.000000752 31 6 0.000000080 0.000001370 0.000000721 32 1 0.000001750 -0.000002265 -0.000000703 33 1 0.000001379 -0.000000025 0.000000428 34 1 -0.000000521 -0.000000072 -0.000000718 35 1 -0.000000120 0.000001814 0.000000872 36 1 0.000000286 0.000001279 0.000000747 37 1 0.000000898 -0.000000152 0.000000029 38 1 0.000000756 -0.000001258 -0.000000636 39 1 -0.000000940 -0.000002012 -0.000001538 40 1 -0.000000905 -0.000000868 -0.000000747 41 1 -0.000000842 -0.000000531 -0.000000478 42 1 -0.000000773 0.000001038 0.000000360 43 1 0.000000080 0.000001922 0.000001236 44 1 0.000001229 0.000000962 0.000000915 45 1 0.000000770 -0.000000102 0.000000370 46 1 -0.000001692 0.000000640 -0.000000066 47 1 -0.000001678 0.000001817 0.000000666 48 1 -0.000001568 0.000001643 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002990 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000785 RMS 0.000000179 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -7.14D-11 DEPred=-1.15D-10 R= 6.22D-01 Trust test= 6.22D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00003 0.00149 0.00236 0.00374 0.00418 Eigenvalues --- 0.00719 0.00845 0.00905 0.01067 0.01174 Eigenvalues --- 0.01283 0.01711 0.01736 0.01962 0.01969 Eigenvalues --- 0.02012 0.02061 0.02099 0.02158 0.02173 Eigenvalues --- 0.02194 0.02208 0.02223 0.02240 0.02268 Eigenvalues --- 0.02302 0.02354 0.02461 0.02522 0.02767 Eigenvalues --- 0.03095 0.03262 0.03480 0.04025 0.04480 Eigenvalues --- 0.04669 0.04751 0.05206 0.05240 0.05319 Eigenvalues --- 0.05546 0.05597 0.05705 0.06677 0.07156 Eigenvalues --- 0.07487 0.07845 0.08492 0.08768 0.10368 Eigenvalues --- 0.10757 0.12394 0.13394 0.13910 0.14110 Eigenvalues --- 0.14392 0.14801 0.14959 0.15583 0.15828 Eigenvalues --- 0.15921 0.15957 0.16023 0.16299 0.17369 Eigenvalues --- 0.18220 0.18263 0.19470 0.20004 0.20266 Eigenvalues --- 0.20641 0.21561 0.21797 0.21974 0.22187 Eigenvalues --- 0.22512 0.22943 0.23361 0.24136 0.24705 Eigenvalues --- 0.24833 0.25139 0.25265 0.26226 0.27434 Eigenvalues --- 0.28327 0.28923 0.29148 0.29251 0.31078 Eigenvalues --- 0.31779 0.32955 0.33317 0.33966 0.34148 Eigenvalues --- 0.34513 0.34638 0.34907 0.35234 0.35335 Eigenvalues --- 0.35434 0.35459 0.35515 0.35584 0.35624 Eigenvalues --- 0.35740 0.35875 0.36147 0.36584 0.37276 Eigenvalues --- 0.37855 0.38521 0.38621 0.40548 0.41608 Eigenvalues --- 0.41807 0.42620 0.42919 0.43531 0.44418 Eigenvalues --- 0.45129 0.45323 0.45972 0.46979 0.47363 Eigenvalues --- 0.47796 0.48219 0.48908 0.49173 0.50390 Eigenvalues --- 0.50780 0.52507 0.53482 0.54829 0.59195 Eigenvalues --- 0.60686 0.65562 1.29748 Eigenvalue 1 is 2.68D-05 Eigenvector: D16 D76 D15 D75 D14 1 -0.24676 -0.24005 -0.23589 -0.19562 -0.19017 D72 D74 D19 D13 D64 1 0.17043 -0.16279 -0.16087 -0.15920 0.15826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-2.19734810D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07162 0.06333 0.03588 0.26588 0.56328 Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.00001 2.04274 D51 -1.06641 0.00000 0.00000 0.00001 0.00001 -1.06640 D52 -2.13162 0.00000 0.00000 0.00001 0.00001 -2.13161 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10287 0.00000 0.00000 0.00000 0.00000 3.10287 D56 -1.08934 0.00000 0.00000 0.00000 0.00000 -1.08934 D57 -1.13242 0.00000 0.00000 0.00000 0.00000 -1.13242 D58 0.96432 0.00000 0.00000 0.00000 0.00000 0.96432 D59 3.05530 0.00000 0.00000 0.00000 0.00000 3.05530 D60 3.08407 0.00000 0.00000 0.00000 0.00000 3.08407 D61 -1.10237 0.00000 0.00000 0.00000 -0.00001 -1.10238 D62 0.98860 0.00000 0.00000 0.00000 0.00000 0.98860 D63 2.36914 0.00000 0.00000 0.00000 0.00000 2.36914 D64 -0.78764 0.00000 0.00000 0.00001 0.00001 -0.78763 D65 -1.76539 0.00000 0.00000 0.00000 0.00000 -1.76539 D66 1.36102 0.00000 0.00000 0.00001 0.00001 1.36103 D67 0.30912 0.00000 0.00000 0.00000 0.00000 0.30912 D68 -2.84765 0.00000 0.00000 0.00001 0.00001 -2.84764 D69 -0.01464 0.00000 0.00000 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0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00001 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00001 -0.00001 0.00000 3.14121 D94 0.00260 0.00000 0.00000 -0.00001 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 -0.00001 -0.02271 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 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 0.000017 0.000004 NO Predicted change in Energy=-3.719840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992625 7.927619 6.675680 2 9 0 -2.010691 10.811516 2.836274 3 9 0 2.407139 9.474646 -0.004209 4 8 0 1.072937 8.393803 4.466371 5 7 0 1.118803 11.166264 5.086165 6 7 0 2.148016 10.902814 5.922796 7 7 0 2.708314 12.540787 4.467685 8 7 0 -0.510839 7.358522 6.485684 9 7 0 3.788323 4.283075 11.980830 10 6 0 3.072189 11.751597 5.513091 11 6 0 1.473277 12.138030 4.227287 12 6 0 -0.104769 10.395535 5.143719 13 6 0 -0.064913 9.168880 4.191183 14 6 0 -1.364983 8.318333 4.370703 15 6 0 -1.372405 7.102777 3.432545 16 6 0 -1.498519 7.858753 5.799090 17 6 0 -2.208931 7.236683 8.039745 18 6 0 -0.890523 7.008259 7.764940 19 6 0 2.997308 4.745849 11.270068 20 6 0 0.110095 6.430799 8.681514 21 6 0 -0.108066 6.400871 10.064238 22 6 0 0.832886 5.846132 10.916738 23 6 0 2.017498 5.318121 10.390659 24 6 0 2.251329 5.350675 9.011687 25 6 0 1.301003 5.904231 8.167969 26 6 0 0.060033 9.653238 2.749261 27 6 0 1.185282 9.327923 1.994019 28 6 0 1.309280 9.803247 0.698676 29 6 0 0.347709 10.603645 0.104557 30 6 0 -0.780545 10.934491 0.846705 31 6 0 -0.902828 10.458346 2.140739 32 1 0 4.040912 11.807735 5.989012 33 1 0 0.809282 12.516230 3.463387 34 1 0 0.910306 7.951759 5.318836 35 1 0 -2.220214 8.955212 4.134378 36 1 0 -2.757269 7.023182 8.945073 37 1 0 -1.011131 6.828732 10.485455 38 1 0 0.658492 5.828376 11.986348 39 1 0 3.170259 4.942084 8.607164 40 1 0 1.476049 5.925986 7.098854 41 1 0 1.959713 8.708925 2.426482 42 1 0 0.479549 10.958133 -0.910429 43 1 0 -1.564790 11.557509 0.433698 44 1 0 -0.944815 11.045862 4.897815 45 1 0 -0.212249 10.060380 6.175703 46 1 0 -0.492005 6.482633 3.613527 47 1 0 -2.267960 6.499883 3.599362 48 1 0 -1.364277 7.424927 2.388882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901234 0.000000 3 F 8.727638 5.419667 0.000000 4 O 4.650502 4.243974 4.788988 0.000000 5 N 5.469847 3.870606 5.516637 2.841266 0.000000 6 N 5.987054 5.179749 6.102147 3.093882 1.352271 7 N 7.658803 5.284023 5.430449 4.457795 2.190519 8 N 2.553279 5.243178 7.423698 2.767269 4.371875 9 N 9.349255 12.644051 13.133973 8.985461 10.101537 10 C 7.263359 5.821063 6.005614 4.045665 2.083409 11 C 6.608062 3.979019 5.086381 3.773152 1.344490 12 C 4.096002 3.021570 5.801628 2.419240 1.447227 13 C 4.035462 2.884455 4.879124 1.403986 2.488317 14 C 2.848648 2.997894 5.891165 2.440964 3.846010 15 C 3.717984 3.810209 5.632228 2.952159 5.045048 16 C 1.733640 4.214191 7.179384 2.945302 4.277648 17 C 1.718209 6.316236 9.540533 4.987844 5.936249 18 C 2.539792 6.325448 8.793027 4.081111 5.338749 19 C 8.192152 11.532616 12.240063 7.956196 9.109949 20 C 3.986315 7.606263 9.485947 4.748461 6.030643 21 C 4.704674 8.678550 10.823492 6.058272 6.999671 22 C 6.078955 9.901255 11.615140 6.939415 7.898173 23 C 6.761057 10.172140 11.201866 6.741603 7.946452 24 C 6.292585 9.280158 9.915534 5.595457 7.107280 25 C 4.975568 7.967167 8.986429 4.466745 6.100796 26 C 5.264337 2.374253 3.622486 2.358096 2.978483 27 C 6.429130 3.622801 2.346781 2.645321 3.597955 28 C 7.599273 4.075309 1.344366 4.029629 4.598277 29 C 7.842105 3.614905 2.351111 4.943154 5.072232 30 C 6.921816 2.342385 3.607843 4.795047 4.651264 31 C 5.597993 1.354939 4.065015 3.684365 3.641932 32 H 8.062100 6.895948 6.635602 4.773075 3.124953 33 H 6.769688 3.354336 4.881455 4.250870 2.133452 34 H 4.132128 4.782630 5.735373 0.973935 3.229652 35 H 2.847943 2.274827 6.229777 3.357119 4.116271 36 H 2.454291 7.226775 10.619343 6.050443 6.861504 37 H 4.432635 8.681685 11.345417 6.559128 7.245906 38 H 6.777955 10.755468 12.654111 7.956333 8.735987 39 H 7.115138 9.726030 9.761261 5.784401 7.439511 40 H 4.914739 7.361749 7.994587 3.630783 5.624861 41 H 6.572045 4.511422 2.587428 2.246512 3.717466 42 H 8.876320 4.501175 2.595683 5.986474 6.034161 43 H 7.360514 2.554938 4.506251 5.764468 5.385183 44 H 4.132526 2.332587 6.142814 3.360192 2.075691 45 H 3.539652 3.866573 6.737626 2.711273 2.044939 46 H 4.209260 4.652930 5.517716 2.613227 5.167182 47 H 3.468041 4.386191 6.609954 3.937034 5.954483 48 H 4.613118 3.476635 4.914450 3.345847 5.238189 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466359 6.425819 0.000000 9 N 9.122025 11.216219 7.624815 0.000000 10 C 1.319994 1.359448 5.751794 9.905721 0.000000 11 C 2.203584 1.321106 5.646307 11.277287 2.087856 12 C 2.437075 3.601745 3.345028 9.963153 3.473960 13 C 3.301828 4.374586 2.956515 9.969811 4.273087 14 C 4.629222 5.867732 2.474660 10.037624 5.725456 15 C 5.747608 6.877190 3.182665 10.375790 6.759779 16 C 4.751719 6.433625 1.302748 8.885386 6.010607 17 C 6.074946 8.066748 2.305095 7.760348 7.393148 18 C 5.271980 7.377831 1.379616 6.862358 6.578234 19 C 8.198953 10.349733 6.482552 1.159762 9.068014 20 C 5.635829 7.863781 2.463310 5.387724 6.864677 21 C 6.519888 8.772227 3.726308 4.831174 7.710851 22 C 7.227659 9.482927 4.871053 3.508568 8.311942 23 C 7.153155 9.366203 5.079819 2.595339 8.142030 24 C 6.354383 8.517894 4.247554 3.509691 7.340694 25 C 5.544734 7.727646 2.868418 4.832475 6.661619 26 C 3.999055 4.278355 4.421818 11.311970 4.595100 27 C 4.340787 4.331415 5.189453 11.487502 4.671026 28 C 5.404068 4.863831 6.540564 12.802537 5.484752 29 C 6.097746 5.325586 7.210181 13.886442 6.163832 30 C 5.860390 5.278619 6.682693 13.750805 6.106257 31 C 4.879462 4.774054 5.351739 12.528697 5.370848 32 H 2.099124 2.151189 6.384404 9.622172 1.080776 33 H 3.231720 2.148381 6.122006 12.215006 3.147491 34 H 3.256597 5.001647 1.932128 8.131690 4.376099 35 H 5.106175 6.103920 3.316628 10.931523 6.142487 36 H 6.946044 8.964573 3.347760 7.718082 8.253422 37 H 6.884491 9.092602 4.065604 5.634827 8.101389 38 H 8.045823 10.285355 5.828035 3.490534 9.100194 39 H 6.616730 8.665389 4.887774 3.492551 7.480131 40 H 5.157855 7.224757 2.525047 5.646190 6.245001 41 H 4.131927 4.405688 4.940074 10.687260 4.474663 42 H 7.034188 6.032935 8.284959 14.889222 6.972300 43 H 6.659111 5.958130 7.441025 14.659791 6.880369 44 H 3.261388 3.970537 4.038087 10.876902 4.124675 45 H 2.518831 4.195169 2.735924 9.114896 3.753239 46 H 5.642733 6.904554 3.002802 9.652513 6.638810 47 H 6.654697 7.874632 3.486487 10.575529 7.730462 48 H 6.076220 6.861447 4.185277 11.332519 6.939955 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344127 1.553575 0.000000 14 C 4.760922 2.549600 1.563918 0.000000 15 C 5.838090 3.921387 2.560048 1.535504 0.000000 16 C 5.441907 2.967712 2.521314 1.506431 2.487557 17 C 7.219189 4.774181 4.810574 3.917152 4.684442 18 C 6.664616 4.354521 4.256954 3.669094 4.360137 19 C 10.323167 8.892355 8.891064 8.910300 9.277729 20 C 7.366878 5.318016 5.262204 4.931706 5.495547 21 C 8.335805 6.337891 6.492805 6.137820 6.787531 22 C 9.205805 7.409724 7.555117 7.334369 7.902886 23 C 9.208393 7.603587 7.589354 7.528767 7.943034 24 C 8.340507 6.779601 6.571220 6.589647 6.879545 25 C 7.376918 5.594113 5.323391 5.230163 5.568471 26 C 3.218076 2.512288 1.526221 2.538054 3.003932 27 C 3.600990 3.567161 2.532945 3.629291 3.682715 28 C 4.234288 4.701994 3.806367 4.779167 4.685938 29 C 4.540720 5.063714 4.350783 5.133806 5.127414 30 C 4.237517 4.383090 3.849031 4.427687 4.660354 31 C 3.580628 3.107850 2.563034 3.125057 3.626170 32 H 3.131376 4.460437 5.201302 6.634647 7.614207 33 H 1.080494 2.855933 3.535344 4.813833 5.836624 34 H 4.362716 2.651996 1.924588 2.492042 3.080525 35 H 4.876560 2.751074 2.166611 1.092193 2.154732 36 H 8.143507 5.732261 5.869606 4.953861 5.684378 37 H 8.574708 6.486734 6.781555 6.303516 7.067472 38 H 10.033875 8.262148 8.511574 8.263921 8.883479 39 H 8.593295 7.243023 6.916143 7.065061 7.216722 40 H 6.843639 5.128197 4.620116 4.608426 4.789608 41 H 3.903624 3.806588 2.724855 3.871196 3.833390 42 H 5.364305 6.108244 5.433627 6.185564 6.095484 43 H 4.894709 5.066177 4.698284 5.102176 5.373522 44 H 2.736715 1.090446 2.190119 2.809591 4.228212 45 H 3.309677 1.090355 2.180551 2.760715 4.197415 46 H 6.018518 4.219270 2.780650 2.169148 1.091988 47 H 6.795576 4.715988 3.511013 2.171888 1.092396 48 H 5.800413 4.242640 2.824536 2.173888 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735259 6.613937 5.702600 0.000000 20 C 3.596534 2.537557 1.474721 4.227963 0.000000 21 C 4.717019 3.034927 2.503583 3.719741 1.400149 22 C 5.972973 4.411731 3.775514 2.453607 2.420845 23 C 6.316621 5.202920 4.267031 1.435577 2.792386 24 C 5.538285 4.939192 3.764731 2.454094 2.420861 25 C 4.155607 3.756529 2.486785 3.720525 1.399737 26 C 3.866615 6.243168 5.749479 10.262270 6.751166 27 C 4.882603 7.241876 6.556931 10.503519 7.366949 28 C 6.138323 8.535593 7.910953 11.839807 8.748551 29 C 6.585643 8.991109 8.552280 12.884206 9.541136 30 C 5.873820 8.213032 7.955462 12.697163 9.080788 31 C 4.527280 6.847137 6.598098 11.453747 7.747830 32 H 6.805573 8.010028 7.106894 8.879690 7.184172 33 H 5.698557 7.610931 7.192388 11.229895 8.046750 34 H 2.457993 4.200513 3.180661 7.074644 3.776408 35 H 2.119984 4.266774 4.328936 9.790778 5.699074 36 H 3.489963 1.079758 2.208546 6.611127 2.939755 37 H 4.822915 2.753660 2.729098 4.584932 2.160949 38 H 6.859832 5.077511 4.648855 2.674879 3.403760 39 H 6.179784 5.875614 4.633397 2.675719 3.403881 40 H 3.777966 4.022720 2.686196 4.594124 2.150693 41 H 4.904757 7.145194 6.286115 9.746362 6.909150 42 H 7.650918 10.058962 9.630194 13.903096 10.613134 43 H 6.517102 8.771340 8.654331 13.588170 9.854688 44 H 3.358058 5.097014 4.952332 9.789591 6.060364 45 H 2.577496 3.928695 3.507303 8.031067 4.422312 46 H 2.771906 4.807061 4.203490 8.591527 5.103890 47 H 2.697660 4.501484 4.416766 9.467809 5.611433 48 H 3.440311 5.716741 5.412952 10.250675 6.539057 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414117 2.788949 2.407746 1.386147 0.000000 26 C 8.007186 9.044281 9.000882 7.907706 6.705032 27 C 8.681521 9.584464 9.342091 8.136500 7.060646 28 C 10.064729 10.967884 10.702918 9.477289 8.425719 29 C 10.819717 11.822545 11.684556 10.514487 9.381465 30 C 10.294117 11.397373 11.421897 10.345927 9.123446 31 C 8.937370 10.064957 10.149453 9.123976 7.869202 32 H 7.940760 8.373447 8.098382 7.350701 6.863404 33 H 9.044909 10.002160 10.062786 9.176509 8.129786 34 H 5.095211 5.981317 5.821109 4.711808 3.530237 35 H 6.793310 8.061526 8.386161 7.534954 6.162574 36 H 2.942461 4.261704 5.272130 5.280888 4.280832 37 H 1.084442 2.133520 3.385783 3.873021 3.401677 38 H 2.147061 1.083879 2.157192 3.407922 3.872801 39 H 3.872795 3.408041 2.156645 1.083982 2.147728 40 H 3.395356 3.872502 3.390966 2.142656 1.083569 41 H 8.242459 9.030490 8.656154 7.397825 6.423774 42 H 11.897783 12.889502 12.723585 11.533914 10.422765 43 H 11.020901 12.176322 12.284292 11.254753 9.999564 44 H 6.997715 8.150143 8.470753 7.718448 6.494150 45 H 5.340745 6.428810 6.725076 6.024396 4.851044 46 H 6.462643 7.449654 7.320056 6.160141 4.928729 47 H 6.816859 7.974122 8.116861 7.144083 5.827905 48 H 7.844606 8.946755 8.938874 7.825387 6.543247 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394847 2.378988 2.720684 2.393949 1.384266 32 H 5.566438 5.501278 6.282311 7.050984 7.102979 33 H 3.044351 3.530683 3.905624 3.892655 3.446225 34 H 3.196985 3.608857 4.993302 5.876880 5.635213 35 H 2.757774 4.039487 4.998054 5.054802 4.098657 36 H 7.296744 8.317012 9.605657 10.030719 9.208113 37 H 8.305054 9.120015 10.488712 11.129216 10.479310 38 H 10.015563 10.600518 11.984768 12.809244 12.338350 39 H 8.135325 8.179817 9.467752 10.597848 10.570834 40 H 5.900548 6.141421 7.484867 8.489631 8.322662 41 H 2.145856 1.081632 2.146140 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162386 43 H 3.410005 3.868921 3.377562 2.162370 1.083405 44 H 2.750528 3.990070 4.925222 4.984125 4.055969 45 H 3.461273 4.469460 5.690254 6.121071 5.430033 46 H 3.332332 3.678556 4.771526 5.477292 5.249534 47 H 4.010719 4.743397 5.667702 5.991348 5.427272 48 H 2.669064 3.205863 3.957412 4.272387 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408636 0.000000 33 H 2.985901 4.162232 0.000000 34 H 4.435170 5.011824 4.928214 0.000000 35 H 2.823033 7.125886 4.723232 3.494283 0.000000 36 H 7.844633 8.823010 8.540653 5.240511 5.211905 37 H 9.100555 8.398310 9.217971 5.625572 6.805878 38 H 10.991377 9.119295 10.834713 7.001991 8.928465 39 H 9.425170 7.399319 9.455176 4.997863 8.072683 40 H 7.126306 6.511931 7.555959 2.755410 5.623761 41 H 3.366937 5.160003 4.110260 3.168638 4.522097 42 H 3.386795 7.810724 4.654745 6.930193 6.062218 43 H 2.135496 7.896076 3.966658 6.556837 4.571277 44 H 2.819292 5.160293 2.701189 3.632108 2.565209 45 H 4.112932 4.601900 3.798867 2.537840 3.069255 46 H 4.259598 7.385592 6.174155 2.651959 3.061314 47 H 4.434027 8.584031 6.759019 3.894344 2.513397 48 H 3.078334 7.834922 5.639174 3.746453 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726981 2.457852 0.000000 39 H 6.291323 4.956959 4.302716 0.000000 40 H 4.746930 4.297683 4.956362 2.472532 0.000000 41 H 8.220929 8.792501 10.068851 7.338620 5.459829 42 H 11.094672 12.212299 13.880680 11.576586 9.511263 43 H 9.717286 11.122307 13.085476 11.532133 9.240404 44 H 5.987257 7.000736 8.946511 8.243131 6.076042 45 H 4.834367 5.445707 7.240969 6.599266 4.560238 46 H 5.817989 6.900193 8.476782 6.381370 4.041113 47 H 5.393505 7.007570 8.908231 7.555068 5.156880 48 H 6.714571 8.126171 9.937400 8.086629 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518978 0.000000 44 H 4.472700 5.980987 4.535912 0.000000 45 H 4.538778 7.176198 6.086164 1.772238 0.000000 46 H 3.518006 6.437406 6.084123 4.762090 4.409454 47 H 4.912101 6.911079 6.007950 4.909442 4.851868 48 H 3.563562 5.173847 4.576155 4.425140 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729800 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122382258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697837164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3640 3483. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2708 2643. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000625 0.000000846 0.000001254 2 9 0.000000243 0.000002162 0.000000814 3 9 -0.000001356 -0.000000145 -0.000000473 4 8 -0.000000563 0.000000403 -0.000001850 5 7 0.000001701 -0.000000266 0.000000190 6 7 0.000001525 -0.000000369 -0.000000863 7 7 0.000001886 -0.000001542 -0.000000361 8 7 0.000000598 -0.000000682 0.000000998 9 7 0.000000058 -0.000002919 -0.000002151 10 6 0.000002150 -0.000002272 0.000000642 11 6 0.000000356 0.000000237 -0.000000340 12 6 0.000001012 0.000000858 0.000000965 13 6 0.000000596 0.000000196 0.000000102 14 6 -0.000000731 0.000000387 -0.000000225 15 6 -0.000001126 0.000001239 0.000000292 16 6 -0.000001535 0.000002663 -0.000000359 17 6 0.000001036 0.000001579 0.000001210 18 6 -0.000001033 -0.000000231 0.000000915 19 6 -0.000000726 -0.000002383 -0.000001432 20 6 0.000000057 -0.000000532 -0.000000321 21 6 0.000000180 -0.000000208 -0.000001486 22 6 0.000000712 -0.000001535 -0.000000114 23 6 0.000000081 -0.000002014 -0.000001026 24 6 0.000000021 -0.000001806 -0.000001018 25 6 -0.000001551 -0.000000313 -0.000000640 26 6 0.000000515 0.000000238 0.000000747 27 6 -0.000000901 0.000000344 -0.000000076 28 6 -0.000001060 0.000000265 -0.000000696 29 6 -0.000000610 0.000000992 0.000000955 30 6 -0.000000214 0.000001310 0.000000497 31 6 -0.000000760 0.000001191 0.000000293 32 1 0.000002152 -0.000002180 -0.000000568 33 1 0.000001553 0.000000030 0.000000967 34 1 -0.000000919 -0.000000356 0.000000149 35 1 0.000000061 0.000001343 0.000001140 36 1 0.000000321 0.000001036 0.000000445 37 1 0.000000810 -0.000000350 0.000000112 38 1 0.000000833 -0.000001327 -0.000000758 39 1 -0.000001052 -0.000002051 -0.000001511 40 1 -0.000000914 -0.000001018 -0.000000730 41 1 -0.000000658 -0.000000595 -0.000000267 42 1 -0.000000813 0.000001052 0.000000510 43 1 0.000000114 0.000001837 0.000001104 44 1 0.000001777 0.000000607 0.000000970 45 1 0.000000949 0.000000228 0.000000782 46 1 -0.000001786 0.000000584 -0.000000144 47 1 -0.000001875 0.000001815 0.000000628 48 1 -0.000001740 0.000001653 0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002919 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 0.000001580 RMS 0.000000344 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 2.33D-10 DEPred=-3.72D-11 R=-6.26D+00 Trust test=-6.26D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00009 0.00130 0.00299 0.00470 0.00564 Eigenvalues --- 0.00782 0.00799 0.00913 0.01026 0.01189 Eigenvalues --- 0.01385 0.01687 0.01754 0.01816 0.01944 Eigenvalues --- 0.01990 0.02053 0.02109 0.02151 0.02159 Eigenvalues --- 0.02181 0.02196 0.02203 0.02229 0.02262 Eigenvalues --- 0.02282 0.02354 0.02440 0.02509 0.02718 Eigenvalues --- 0.02806 0.03117 0.03458 0.04126 0.04526 Eigenvalues --- 0.04594 0.04912 0.05043 0.05222 0.05357 Eigenvalues --- 0.05412 0.05533 0.05746 0.06528 0.06767 Eigenvalues --- 0.07135 0.07432 0.08244 0.08275 0.09945 Eigenvalues --- 0.10874 0.12012 0.13203 0.13606 0.14230 Eigenvalues --- 0.14504 0.14735 0.15085 0.15523 0.15825 Eigenvalues --- 0.15877 0.15953 0.15990 0.16429 0.17304 Eigenvalues --- 0.17977 0.18442 0.19088 0.19795 0.19919 Eigenvalues --- 0.20667 0.21538 0.21884 0.22076 0.22451 Eigenvalues --- 0.22630 0.22987 0.23076 0.23983 0.24726 Eigenvalues --- 0.24750 0.25130 0.25352 0.26804 0.27204 Eigenvalues --- 0.28113 0.28554 0.29186 0.29733 0.30246 Eigenvalues --- 0.31725 0.32687 0.33125 0.33261 0.34440 Eigenvalues --- 0.34479 0.34596 0.34894 0.35035 0.35290 Eigenvalues --- 0.35349 0.35498 0.35554 0.35568 0.35647 Eigenvalues --- 0.35784 0.35912 0.36307 0.36394 0.37345 Eigenvalues --- 0.37845 0.38324 0.38786 0.39589 0.40954 Eigenvalues --- 0.42351 0.42597 0.42994 0.43409 0.44496 Eigenvalues --- 0.44989 0.45415 0.45728 0.46171 0.47063 Eigenvalues --- 0.47855 0.48055 0.48410 0.48500 0.50163 Eigenvalues --- 0.51134 0.52375 0.53000 0.54307 0.58894 Eigenvalues --- 0.60874 0.64725 1.25201 Eigenvalue 1 is 9.02D-05 Eigenvector: D76 D65 D75 D63 D67 1 -0.27005 0.23623 -0.22347 0.22206 0.21175 D36 D37 D33 D34 D74 1 0.20166 0.20076 0.19617 0.19527 -0.18402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-7.67594731D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00165 0.01533 0.33084 0.14525 0.50693 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93583 0.00000 0.00000 0.00001 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 0.00000 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 -0.00001 0.00000 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20985 A15 1.95456 0.00000 0.00000 -0.00001 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 -0.00001 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 -0.00001 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00001 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92241 0.00000 0.00000 0.00000 0.00001 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92864 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00001 0.00001 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11007 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 -0.00001 2.08172 A47 2.20847 0.00000 0.00000 0.00000 0.00001 2.20848 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A67 2.13985 0.00000 0.00000 0.00000 0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14119 0.00000 0.00000 0.00001 0.00002 3.14120 A85 3.14225 0.00000 0.00000 0.00000 -0.00001 3.14224 D1 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 D2 3.12787 0.00000 0.00000 0.00002 0.00002 3.12789 D3 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D4 -3.11272 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25628 0.00000 -0.00001 0.00003 0.00002 1.25630 D6 -0.85777 0.00000 0.00000 0.00002 0.00002 -0.85775 D7 -2.95837 0.00000 0.00000 0.00002 0.00002 -2.95835 D8 0.00532 0.00000 0.00000 -0.00001 -0.00001 0.00531 D9 3.08615 0.00000 0.00000 0.00000 0.00000 3.08615 D10 -0.00647 0.00000 0.00000 0.00001 0.00001 -0.00646 D11 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14112 D12 -3.08076 0.00000 0.00001 0.00000 0.00001 -3.08076 D13 0.06776 0.00000 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0.00000 -0.00001 -0.00001 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 -0.00001 0.01613 D89 3.13837 0.00000 -0.00001 -0.00001 -0.00001 3.13836 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D91 0.00649 0.00000 0.00000 -0.00001 -0.00001 0.00648 D92 -3.13118 0.00000 0.00000 -0.00001 -0.00001 -3.13119 D93 3.14121 0.00000 0.00001 0.00001 0.00002 3.14123 D94 0.00260 0.00000 0.00000 0.00001 0.00002 0.00262 D95 -0.00430 0.00000 0.00000 0.00001 0.00001 -0.00429 D96 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00001 -3.10928 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00001 0.00160 D104 3.13757 0.00000 0.00000 0.00001 0.00001 3.13758 D105 -0.02271 0.00000 0.00000 0.00000 0.00001 -0.02270 D106 3.10818 0.00000 0.00000 -0.00001 -0.00001 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13616 0.00000 0.00000 -0.00001 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00001 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00001 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00001 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 -0.00001 -0.00870 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.505375D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992623 7.927659 6.675688 2 9 0 -2.010711 10.811507 2.836254 3 9 0 2.407173 9.474679 -0.004172 4 8 0 1.072919 8.393790 4.466350 5 7 0 1.118790 11.166231 5.086185 6 7 0 2.147989 10.902756 5.922827 7 7 0 2.708327 12.540732 4.467737 8 7 0 -0.510855 7.358493 6.485668 9 7 0 3.788395 4.283175 11.980794 10 6 0 3.072179 11.751528 5.513140 11 6 0 1.473284 12.138004 4.227323 12 6 0 -0.104791 10.395518 5.143719 13 6 0 -0.064932 9.168865 4.191172 14 6 0 -1.364998 8.318313 4.370689 15 6 0 -1.372411 7.102755 3.432535 16 6 0 -1.498532 7.858742 5.799078 17 6 0 -2.208927 7.236730 8.039755 18 6 0 -0.890532 7.008260 7.764935 19 6 0 2.997348 4.745919 11.270045 20 6 0 0.110090 6.430800 8.681501 21 6 0 -0.108054 6.400890 10.064228 22 6 0 0.832913 5.846170 10.916726 23 6 0 2.017520 5.318156 10.390640 24 6 0 2.251328 5.350681 9.011663 25 6 0 1.300988 5.904222 8.167950 26 6 0 0.060020 9.653236 2.749259 27 6 0 1.185280 9.327931 1.994031 28 6 0 1.309299 9.803267 0.698696 29 6 0 0.347735 10.603669 0.104572 30 6 0 -0.780535 10.934502 0.846702 31 6 0 -0.902839 10.458342 2.140730 32 1 0 4.040897 11.807645 5.989074 33 1 0 0.809296 12.516225 3.463430 34 1 0 0.910274 7.951727 5.318806 35 1 0 -2.220228 8.955190 4.134357 36 1 0 -2.757267 7.023261 8.945090 37 1 0 -1.011117 6.828746 10.485449 38 1 0 0.658534 5.828428 11.986338 39 1 0 3.170250 4.942082 8.607132 40 1 0 1.476014 5.925953 7.098831 41 1 0 1.959705 8.708926 2.426499 42 1 0 0.479592 10.958171 -0.910407 43 1 0 -1.564772 11.557524 0.433687 44 1 0 -0.944821 11.045859 4.897804 45 1 0 -0.212291 10.060360 6.175701 46 1 0 -0.492026 6.482594 3.613540 47 1 0 -2.267983 6.499880 3.599329 48 1 0 -1.364257 7.424913 2.388877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901223 0.000000 3 F 8.727634 5.419670 0.000000 4 O 4.650493 4.243977 4.788958 0.000000 5 N 5.469788 3.870633 5.516612 2.841254 0.000000 6 N 5.986977 5.179772 6.102122 3.093866 1.352271 7 N 7.658742 5.284058 5.430408 4.457767 2.190516 8 N 2.553278 5.243195 7.423688 2.767277 4.371860 9 N 9.349258 12.644025 13.133884 8.985424 10.101429 10 C 7.263286 5.821094 6.005581 4.045641 2.083409 11 C 6.608012 3.979056 5.086354 3.773137 1.344490 12 C 4.095953 3.021585 5.801611 2.419244 1.447224 13 C 4.035441 2.884465 4.879112 1.403982 2.488316 14 C 2.848648 2.997908 5.891168 2.440959 3.846007 15 C 3.718009 3.810225 5.632250 2.952149 5.045045 16 C 1.733639 4.214199 7.179380 2.945301 4.277624 17 C 1.718208 6.316228 9.540521 4.987837 5.936181 18 C 2.539791 6.325455 8.793014 4.081114 5.338707 19 C 8.192152 11.532600 12.239994 7.956172 9.109858 20 C 3.986314 7.606267 9.485921 4.748460 6.030595 21 C 4.704675 8.678552 10.823457 6.058266 6.999609 22 C 6.078958 9.901253 11.615093 6.939404 7.898100 23 C 6.761058 10.172134 11.201813 6.741588 7.946378 24 C 6.292585 9.280155 9.915490 5.595448 7.107224 25 C 4.975564 7.967169 8.986400 4.466745 6.100754 26 C 5.264323 2.374255 3.622484 2.358086 2.978485 27 C 6.429117 3.622802 2.346779 2.645298 3.597942 28 C 7.599268 4.075312 1.344366 4.029605 4.598264 29 C 7.842103 3.614906 2.351112 4.943133 5.072226 30 C 6.921814 2.342387 3.607846 4.795035 4.651274 31 C 5.597982 1.354939 4.065018 3.684359 3.641950 32 H 8.062019 6.895980 6.635570 4.773049 3.124953 33 H 6.769648 3.354378 4.881442 4.250860 2.133449 34 H 4.132108 4.782631 5.735345 0.973938 3.229648 35 H 2.847942 2.274837 6.229777 3.357112 4.116275 36 H 2.454285 7.226758 10.619330 6.050436 6.861425 37 H 4.432636 8.681691 11.345388 6.559125 7.245849 38 H 6.777959 10.755463 12.654059 7.956319 8.735907 39 H 7.115135 9.726024 9.761213 5.784390 7.439461 40 H 4.914733 7.361757 7.994571 3.630794 5.624843 41 H 6.572027 4.511424 2.587425 2.246484 3.717447 42 H 8.876323 4.501176 2.595685 5.986452 6.034152 43 H 7.360520 2.554942 4.506252 5.764460 5.385198 44 H 4.132498 2.332602 6.142787 3.360192 2.075684 45 H 3.539583 3.866580 6.737614 2.711291 2.044938 46 H 4.209269 4.652963 5.517768 2.613238 5.167192 47 H 3.468088 4.386182 6.609972 3.937035 5.954477 48 H 4.613142 3.476646 4.914459 3.345810 5.238173 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466323 6.425790 0.000000 9 N 9.121883 11.216052 7.624798 0.000000 10 C 1.319994 1.359449 5.751756 9.905544 0.000000 11 C 2.203587 1.321105 5.646295 11.277162 2.087859 12 C 2.437071 3.601739 3.345031 9.963093 3.473956 13 C 3.301821 4.374578 2.956518 9.969769 4.273080 14 C 4.629206 5.867726 2.474662 10.037604 5.725443 15 C 5.747589 6.877184 3.182656 10.375774 6.759763 16 C 4.751678 6.433596 1.302751 8.885375 6.010569 17 C 6.074854 8.066668 2.305095 7.760358 7.393055 18 C 5.271913 7.377773 1.379617 6.862355 6.578164 19 C 8.198830 10.349591 6.482539 1.159763 9.067861 20 C 5.635753 7.863708 2.463305 5.387723 6.864592 21 C 6.519796 8.772136 3.726305 4.831175 7.710746 22 C 7.227553 9.482816 4.871049 3.508570 8.311817 23 C 7.153051 9.366087 5.079810 2.595337 8.141903 24 C 6.354300 8.517802 4.247543 3.509684 7.340593 25 C 5.544667 7.727577 2.868406 4.832470 6.661540 26 C 3.999055 4.278355 4.421820 11.311922 4.595103 27 C 4.340773 4.331394 5.189447 11.487436 4.671010 28 C 5.404056 4.863812 6.540560 12.802464 5.484738 29 C 6.097742 5.325581 7.210182 13.886376 6.163829 30 C 5.860400 5.278638 6.682701 13.750755 6.106274 31 C 4.879478 4.774079 5.351747 12.528656 5.370871 32 H 2.099123 2.151192 6.384357 9.621960 1.080776 33 H 3.231719 2.148383 6.122003 12.214894 3.147493 34 H 3.256586 5.001628 1.932123 8.131662 4.376081 35 H 5.106168 6.103925 3.316633 10.931507 6.142485 36 H 6.945940 8.964479 3.347761 7.718112 8.253316 37 H 6.884405 9.092520 4.065606 5.634830 8.101293 38 H 8.045710 10.285234 5.828031 3.490540 9.100059 39 H 6.616657 8.665301 4.887759 3.492543 7.480037 40 H 5.157820 7.224718 2.525033 5.646183 6.244956 41 H 4.131906 4.405658 4.940059 10.687185 4.474637 42 H 7.034181 6.032925 8.284962 14.889151 6.972294 43 H 6.659126 5.958156 7.441040 14.659749 6.880392 44 H 3.261383 3.970528 4.038106 10.876854 4.124669 45 H 2.518829 4.195163 2.735929 9.114848 3.753236 46 H 5.642723 6.904560 3.002778 9.652481 6.638803 47 H 6.654680 7.874622 3.486497 10.575559 7.730447 48 H 6.076188 6.861428 4.185260 11.332485 6.939927 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344129 1.553580 0.000000 14 C 4.760927 2.549603 1.563917 0.000000 15 C 5.838099 3.921390 2.560047 1.535503 0.000000 16 C 5.441891 2.967699 2.521307 1.506431 2.487559 17 C 7.219127 4.774133 4.810556 3.917153 4.684462 18 C 6.664577 4.354500 4.256948 3.669096 4.360140 19 C 10.323063 8.892306 8.891032 8.910286 9.277718 20 C 7.366829 5.317994 5.262194 4.931703 5.495542 21 C 8.335740 6.337860 6.492791 6.137818 6.787530 22 C 9.205724 7.409687 7.555098 7.334365 7.902884 23 C 9.208311 7.603551 7.589332 7.528757 7.943025 24 C 8.340444 6.779577 6.571204 6.589636 6.879529 25 C 7.376873 5.594097 5.323381 5.230154 5.568455 26 C 3.218083 2.512287 1.526219 2.538056 3.003944 27 C 3.600979 3.567150 2.532935 3.629290 3.682728 28 C 4.234277 4.701983 3.806359 4.779172 4.685959 29 C 4.540718 5.063705 4.350777 5.133815 5.127440 30 C 4.237536 4.383091 3.849032 4.427699 4.660379 31 C 3.580656 3.107857 2.563036 3.125065 3.626186 32 H 3.131380 4.460433 5.201293 6.634630 7.614184 33 H 1.080492 2.855928 3.535350 4.813848 5.836648 34 H 4.362709 2.652004 1.924580 2.492022 3.080491 35 H 4.876574 2.751078 2.166607 1.092191 2.154730 36 H 8.143431 5.732204 5.869584 4.953859 5.684400 37 H 8.574649 6.486707 6.781544 6.303518 7.067476 38 H 10.033786 8.262106 8.511552 8.263917 8.883479 39 H 8.593236 7.243002 6.916125 7.065045 7.216698 40 H 6.843620 5.128198 4.620116 4.608416 4.789584 41 H 3.903607 3.806576 2.724843 3.871188 3.833392 42 H 5.364299 6.108234 5.433621 6.185574 6.095514 43 H 4.894733 5.066183 4.698288 5.102194 5.373552 44 H 2.736705 1.090444 2.190123 2.809609 4.228228 45 H 3.309674 1.090355 2.180558 2.760712 4.197412 46 H 6.018541 4.219286 2.780669 2.169152 1.091989 47 H 6.795579 4.715987 3.511010 2.171883 1.092395 48 H 5.800409 4.242630 2.824515 2.173878 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735250 6.613942 5.702596 0.000000 20 C 3.596532 2.537558 1.474720 4.227960 0.000000 21 C 4.717019 3.034929 2.503582 3.719737 1.400148 22 C 5.972973 4.411736 3.775514 2.453603 2.420846 23 C 6.316616 5.202927 4.267030 1.435574 2.792387 24 C 5.538278 4.939197 3.764730 2.454093 2.420861 25 C 4.155600 3.756530 2.486781 3.720525 1.399735 26 C 3.866612 6.243154 5.749474 10.262235 6.751155 27 C 4.882596 7.241860 6.556920 10.503469 7.366930 28 C 6.138322 8.535583 7.910945 11.839751 8.748532 29 C 6.585645 8.991102 8.552276 12.884157 9.541123 30 C 5.873827 8.213028 7.955465 12.697127 9.080783 31 C 4.527282 6.847127 6.598098 11.453718 7.747826 32 H 6.805528 8.009923 7.106812 8.879506 7.184071 33 H 5.698550 7.610879 7.192359 11.229803 8.046710 34 H 2.457978 4.200500 3.180657 7.074626 3.776405 35 H 2.119985 4.266774 4.328940 9.790766 5.699073 36 H 3.489962 1.079758 2.208549 6.611150 2.939765 37 H 4.822918 2.753656 2.729096 4.584927 2.160948 38 H 6.859832 5.077516 4.648855 2.674875 3.403761 39 H 6.179773 5.875617 4.633394 2.675721 3.403879 40 H 3.777957 4.022719 2.686192 4.594123 2.150690 41 H 4.904743 7.145173 6.286097 9.746304 6.909123 42 H 7.650923 10.058959 9.630192 13.903043 10.613120 43 H 6.517116 8.771343 8.654340 13.588141 9.854689 44 H 3.358065 5.096987 4.952331 9.789555 6.060360 45 H 2.577476 3.928630 3.507276 8.031028 4.422292 46 H 2.771898 4.807063 4.203477 8.591499 5.103867 47 H 2.697676 4.501535 4.416797 9.467840 5.611460 48 H 3.440307 5.716756 5.412949 10.250647 6.539043 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788949 2.407746 1.386148 0.000000 26 C 8.007171 9.044260 9.000857 7.907688 6.705022 27 C 8.681495 9.584431 9.342053 8.136469 7.060626 28 C 10.064704 10.967849 10.702877 9.477256 8.425697 29 C 10.819697 11.822516 11.684521 10.514458 9.381448 30 C 10.294108 11.397356 11.421874 10.345910 9.123438 31 C 8.937362 10.064943 10.149435 9.123963 7.869196 32 H 7.940635 8.373297 8.098228 7.350578 6.863309 33 H 9.044854 10.002091 10.062715 9.176457 8.129751 34 H 5.095205 5.981310 5.821098 4.711800 3.530234 35 H 6.793313 8.061526 8.386155 7.534946 6.162567 36 H 2.942473 4.261723 5.272152 5.280907 4.280844 37 H 1.084441 2.133519 3.385782 3.873019 3.401673 38 H 2.147062 1.083878 2.157192 3.407921 3.872800 39 H 3.872793 3.408041 2.156645 1.083981 2.147728 40 H 3.395352 3.872502 3.390966 2.142657 1.083569 41 H 8.242424 9.030448 8.656107 7.397786 6.423747 42 H 11.897763 12.889472 12.723547 11.533884 10.422747 43 H 11.020900 12.176312 12.284276 11.254741 9.999561 44 H 6.997703 8.150124 8.470731 7.718436 6.494146 45 H 5.340714 6.428777 6.725048 6.024382 4.851036 46 H 6.462623 7.449633 7.320029 6.160111 4.928698 47 H 6.816892 7.974158 8.116891 7.144102 5.827921 48 H 7.844596 8.946743 8.938851 7.825356 6.543219 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824973 2.428796 1.385003 0.000000 30 C 2.442928 2.786012 2.380967 1.390396 0.000000 31 C 1.394848 2.378989 2.720687 2.393949 1.384266 32 H 5.566441 5.501264 6.282298 7.050984 7.102998 33 H 3.044365 3.530682 3.905624 3.892664 3.446255 34 H 3.196973 3.608835 4.993280 5.876860 5.635202 35 H 2.757770 4.039482 4.998056 5.054808 4.098667 36 H 7.296725 8.316994 9.605645 10.030709 9.208103 37 H 8.305042 9.119993 10.488692 11.129202 10.479306 38 H 10.015538 10.600480 11.984728 12.809211 12.338330 39 H 8.135304 8.179784 9.467715 10.597815 10.570812 40 H 5.900547 6.141414 7.484857 8.489623 8.322662 41 H 2.145856 1.081633 2.146140 3.402918 3.867540 42 H 3.907947 3.404621 2.147424 1.083162 2.162386 43 H 3.410005 3.868921 3.377563 2.162368 1.083405 44 H 2.750518 3.990050 4.925201 4.984105 4.055960 45 H 3.461273 4.469454 5.690248 6.121064 5.430032 46 H 3.332373 3.678601 4.771578 5.477346 5.249582 47 H 4.010719 4.743404 5.667714 5.991360 5.427276 48 H 2.669057 3.205857 3.957421 4.272406 3.877661 31 32 33 34 35 31 C 0.000000 32 H 6.408659 0.000000 33 H 2.985938 4.162236 0.000000 34 H 4.435163 5.011803 4.928211 0.000000 35 H 2.823036 7.125880 4.723254 3.494266 0.000000 36 H 7.844616 8.822890 8.540586 5.240500 5.211901 37 H 9.100552 8.398195 9.217921 5.625570 6.805886 38 H 10.991360 9.119133 10.834635 7.001982 8.928466 39 H 9.425154 7.399203 9.455126 4.997853 8.072669 40 H 7.126308 6.511873 7.555947 2.755415 5.623752 41 H 3.366939 5.159977 4.110255 3.168611 4.522086 42 H 3.386795 7.810720 4.654749 6.930173 6.062228 43 H 2.135498 7.896101 3.966692 6.556830 4.571294 44 H 2.819291 5.160288 2.701172 3.632117 2.565231 45 H 4.112936 4.601896 3.798859 2.537865 3.069250 46 H 4.259637 7.385576 6.174194 2.651930 3.061317 47 H 4.434022 8.584010 6.759032 3.894326 2.513380 48 H 3.078340 7.834887 5.639189 3.746400 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726998 2.457852 0.000000 39 H 6.291341 4.956956 4.302715 0.000000 40 H 4.746939 4.297679 4.956361 2.472530 0.000000 41 H 8.220907 8.792471 10.068805 7.338579 5.459815 42 H 11.094665 12.212285 13.880645 11.576550 9.511255 43 H 9.717282 11.122311 13.085464 11.532116 9.240407 44 H 5.987218 7.000729 8.946488 8.243119 6.076051 45 H 4.834292 5.445676 7.240931 6.599258 4.560249 46 H 5.817995 6.900176 8.476761 6.381333 4.041075 47 H 5.393560 7.007604 8.908270 7.555078 5.156881 48 H 6.714591 8.126169 9.937390 8.086588 5.700675 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472681 5.980966 4.535910 0.000000 45 H 4.538773 7.176190 6.086167 1.772238 0.000000 46 H 3.518040 6.437463 6.084173 4.762115 4.409460 47 H 4.912103 6.911096 6.007958 4.909452 4.851863 48 H 3.563541 5.173873 4.576183 4.425143 4.755276 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774416 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320473 0.0729808 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5163592728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4739047051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000027 0.000002 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2708 2643. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000470 0.000001386 0.000001039 2 9 0.000000752 0.000001420 0.000000697 3 9 -0.000001328 -0.000000277 -0.000001115 4 8 -0.000000670 -0.000002476 0.000003346 5 7 0.000001829 0.000000121 0.000001570 6 7 0.000001344 -0.000000185 -0.000001485 7 7 0.000003015 0.000000833 -0.000000176 8 7 -0.000001282 0.000000613 -0.000000750 9 7 -0.000001605 -0.000002399 -0.000002499 10 6 0.000001463 -0.000002711 0.000000047 11 6 0.000001951 -0.000002336 0.000001383 12 6 0.000001487 -0.000001040 0.000000178 13 6 -0.000000691 0.000002905 0.000000239 14 6 -0.000000011 0.000000525 0.000000962 15 6 -0.000001120 0.000001465 0.000000711 16 6 -0.000000753 0.000001452 0.000000832 17 6 -0.000001381 0.000000885 0.000001318 18 6 0.000000540 0.000000518 -0.000000278 19 6 0.000002738 -0.000004048 -0.000000713 20 6 -0.000000576 -0.000000402 0.000001199 21 6 0.000000915 -0.000000984 -0.000000401 22 6 -0.000000235 -0.000001038 -0.000002206 23 6 -0.000001222 -0.000001163 -0.000001115 24 6 -0.000001630 -0.000001088 -0.000001507 25 6 0.000000543 -0.000001897 -0.000000588 26 6 -0.000001062 0.000000322 -0.000000140 27 6 0.000000312 -0.000000656 -0.000000887 28 6 -0.000001578 0.000001087 -0.000000071 29 6 -0.000000490 0.000000890 -0.000000061 30 6 0.000000342 0.000000802 0.000001074 31 6 0.000000250 0.000002227 0.000000682 32 1 0.000001954 -0.000001925 -0.000001115 33 1 0.000001357 0.000000446 -0.000000385 34 1 0.000001021 0.000000349 -0.000001425 35 1 -0.000000687 0.000001586 0.000001186 36 1 0.000000984 0.000000846 0.000000672 37 1 0.000000363 0.000000349 0.000000535 38 1 0.000000671 -0.000001169 -0.000000064 39 1 -0.000000219 -0.000002251 -0.000001666 40 1 -0.000000579 -0.000000730 -0.000000953 41 1 -0.000001216 0.000000275 -0.000000559 42 1 -0.000000917 0.000001064 0.000000500 43 1 -0.000000351 0.000002043 0.000001055 44 1 0.000000216 0.000000740 0.000000716 45 1 0.000000892 0.000000122 0.000000558 46 1 -0.000002473 0.000001379 -0.000000663 47 1 -0.000002112 0.000001177 0.000000795 48 1 -0.000001222 0.000000947 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004048 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002460 RMS 0.000000539 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -9.09D-13 DEPred=-1.51D-10 R= 6.04D-03 Trust test= 6.04D-03 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00034 0.00231 0.00291 0.00399 0.00541 Eigenvalues --- 0.00740 0.00804 0.00847 0.01044 0.01343 Eigenvalues --- 0.01519 0.01654 0.01745 0.01904 0.01969 Eigenvalues --- 0.02033 0.02101 0.02157 0.02160 0.02169 Eigenvalues --- 0.02189 0.02200 0.02234 0.02242 0.02292 Eigenvalues --- 0.02315 0.02379 0.02501 0.02594 0.02639 Eigenvalues --- 0.02779 0.03149 0.03568 0.04060 0.04391 Eigenvalues --- 0.04590 0.04763 0.04994 0.05243 0.05281 Eigenvalues --- 0.05557 0.05670 0.05980 0.06546 0.06653 Eigenvalues --- 0.07230 0.07672 0.08197 0.08523 0.10135 Eigenvalues --- 0.11095 0.12887 0.13573 0.13902 0.14302 Eigenvalues --- 0.14641 0.14786 0.15564 0.15625 0.15831 Eigenvalues --- 0.15930 0.15966 0.16001 0.16345 0.17682 Eigenvalues --- 0.18203 0.18745 0.19447 0.20019 0.20561 Eigenvalues --- 0.21366 0.21906 0.21977 0.22213 0.22550 Eigenvalues --- 0.22741 0.23010 0.23173 0.24014 0.24616 Eigenvalues --- 0.24717 0.25159 0.25235 0.26982 0.27501 Eigenvalues --- 0.28550 0.28897 0.29263 0.29961 0.31427 Eigenvalues --- 0.32050 0.32864 0.33310 0.34171 0.34420 Eigenvalues --- 0.34516 0.34683 0.34883 0.35204 0.35289 Eigenvalues --- 0.35430 0.35499 0.35553 0.35569 0.35669 Eigenvalues --- 0.35818 0.36190 0.36284 0.36455 0.36980 Eigenvalues --- 0.37519 0.38254 0.39282 0.39881 0.40705 Eigenvalues --- 0.42538 0.42768 0.43371 0.43650 0.44642 Eigenvalues --- 0.44806 0.45468 0.46053 0.46143 0.46910 Eigenvalues --- 0.47795 0.48286 0.48456 0.48983 0.49899 Eigenvalues --- 0.51096 0.51750 0.52781 0.53914 0.59040 Eigenvalues --- 0.60835 0.64251 1.27908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-1.45859832D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07796 0.03772 0.16552 0.44977 0.26903 Iteration 1 RMS(Cart)= 0.00007823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00001 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84048 0.00000 -0.00001 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00001 0.00001 2.60711 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R18 2.93584 0.00000 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95537 0.00000 0.00001 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00001 2.58133 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 0.00000 2.78681 R32 2.71284 0.00000 0.00000 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86166 0.00000 0.00000 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-0.00001 0.00081 D123 -0.00870 0.00000 0.00000 0.00003 0.00003 -0.00867 D124 -3.13976 0.00000 -0.00001 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.970990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992593 7.927649 6.675702 2 9 0 -2.010703 10.811528 2.836254 3 9 0 2.407110 9.474622 -0.004247 4 8 0 1.072960 8.393851 4.466362 5 7 0 1.118814 11.166305 5.086156 6 7 0 2.148051 10.902864 5.922756 7 7 0 2.708293 12.540846 4.467625 8 7 0 -0.510824 7.358497 6.485695 9 7 0 3.788316 4.283043 11.980871 10 6 0 3.072207 11.751652 5.513021 11 6 0 1.473247 12.138082 4.227272 12 6 0 -0.104760 10.395573 5.143721 13 6 0 -0.064899 9.168915 4.191185 14 6 0 -1.364954 8.318348 4.370713 15 6 0 -1.372352 7.102786 3.432569 16 6 0 -1.498490 7.858768 5.799104 17 6 0 -2.208920 7.236689 8.039763 18 6 0 -0.890517 7.008234 7.764955 19 6 0 2.997283 4.745793 11.270110 20 6 0 0.110082 6.430754 8.681532 21 6 0 -0.108092 6.400813 10.064252 22 6 0 0.832844 5.846062 10.916762 23 6 0 2.017464 5.318044 10.390696 24 6 0 2.251309 5.350612 9.011724 25 6 0 1.300994 5.904187 8.168003 26 6 0 0.060035 9.653261 2.749255 27 6 0 1.185275 9.327934 1.993999 28 6 0 1.309261 9.803238 0.698645 29 6 0 0.347684 10.603626 0.104531 30 6 0 -0.780563 10.934483 0.846682 31 6 0 -0.902832 10.458360 2.140726 32 1 0 4.040944 11.807787 5.988909 33 1 0 0.809223 12.516265 3.463386 34 1 0 0.910334 7.951797 5.318818 35 1 0 -2.220189 8.955214 4.134379 36 1 0 -2.757278 7.023200 8.945082 37 1 0 -1.011149 6.828690 10.485467 38 1 0 0.658441 5.828314 11.986371 39 1 0 3.170250 4.942035 8.607211 40 1 0 1.476064 5.925961 7.098892 41 1 0 1.959709 8.708941 2.426469 42 1 0 0.479517 10.958102 -0.910461 43 1 0 -1.564811 11.557497 0.433675 44 1 0 -0.944803 11.045901 4.897802 45 1 0 -0.212275 10.060408 6.175702 46 1 0 -0.491926 6.482672 3.613522 47 1 0 -2.267880 6.499865 3.599434 48 1 0 -1.364265 7.424938 2.388906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901247 0.000000 3 F 8.727636 5.419672 0.000000 4 O 4.650510 4.243983 4.788984 0.000000 5 N 5.469846 3.870633 5.516675 2.841259 0.000000 6 N 5.987073 5.179774 6.102159 3.093873 1.352268 7 N 7.658805 5.284017 5.430477 4.457789 2.190522 8 N 2.553275 5.243232 7.423724 2.767316 4.371937 9 N 9.349262 12.644119 13.134050 8.985529 10.101615 10 C 7.263375 5.821073 6.005620 4.045653 2.083408 11 C 6.608046 3.979018 5.086440 3.773150 1.344490 12 C 4.095997 3.021596 5.801657 2.419242 1.447230 13 C 4.035462 2.884470 4.879133 1.403984 2.488316 14 C 2.848653 2.997917 5.891156 2.440958 3.846014 15 C 3.717995 3.810230 5.632197 2.952140 5.045042 16 C 1.733641 4.214218 7.179386 2.945313 4.277660 17 C 1.718206 6.316270 9.540554 4.987880 5.936286 18 C 2.539787 6.325501 8.793061 4.081163 5.338814 19 C 8.192154 11.532692 12.240149 7.956275 9.110044 20 C 3.986306 7.606325 9.486002 4.748530 6.030730 21 C 4.704662 8.678611 10.823549 6.058337 6.999761 22 C 6.078944 9.901324 11.615214 6.939492 7.898274 23 C 6.761057 10.172222 11.201956 6.741692 7.946564 24 C 6.292585 9.280236 9.915617 5.595545 7.107385 25 C 4.975565 7.967238 8.986499 4.466830 6.100890 26 C 5.264338 2.374259 3.622492 2.358090 2.978493 27 C 6.429130 3.622806 2.346782 2.645318 3.597980 28 C 7.599275 4.075314 1.344366 4.029628 4.598312 29 C 7.842104 3.614903 2.351110 4.943147 5.072261 30 C 6.921821 2.342384 3.607843 4.795044 4.651292 31 C 5.598000 1.354941 4.065017 3.684363 3.641949 32 H 8.062121 6.895955 6.635585 4.773053 3.124949 33 H 6.769651 3.354311 4.881528 4.250861 2.133452 34 H 4.132136 4.782640 5.735361 0.973930 3.229654 35 H 2.847950 2.274844 6.229760 3.357108 4.116278 36 H 2.454279 7.226796 10.619363 6.050482 6.861539 37 H 4.432622 8.681737 11.345464 6.559181 7.245979 38 H 6.777939 10.755528 12.654182 7.956402 8.736078 39 H 7.115142 9.726107 9.761349 5.784486 7.439607 40 H 4.914747 7.361820 7.994650 3.630866 5.624939 41 H 6.572039 4.511427 2.587434 2.246502 3.717483 42 H 8.876320 4.501172 2.595680 5.986467 6.034191 43 H 7.360520 2.554932 4.506251 5.764465 5.385206 44 H 4.132537 2.332606 6.142828 3.360191 2.075690 45 H 3.539608 3.866579 6.737662 2.711288 2.044973 46 H 4.209303 4.652937 5.517647 2.613199 5.167161 47 H 3.468026 4.386232 6.609934 3.936999 5.954470 48 H 4.613110 3.476635 4.914434 3.345846 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261473 0.000000 8 N 4.466437 6.425890 0.000000 9 N 9.122130 11.216354 7.624827 0.000000 10 C 1.319995 1.359453 5.751871 9.905857 0.000000 11 C 2.203585 1.321108 5.646365 11.277387 2.087858 12 C 2.437088 3.601746 3.345087 9.963216 3.473968 13 C 3.301827 4.374577 2.956558 9.969865 4.273080 14 C 4.629229 5.867727 2.474672 10.037648 5.725456 15 C 5.747596 6.877172 3.182640 10.375785 6.759758 16 C 4.751744 6.433639 1.302752 8.885402 6.010629 17 C 6.075011 8.066798 2.305101 7.760360 7.393214 18 C 5.272071 7.377914 1.379622 6.862367 6.578328 19 C 8.199080 10.349886 6.482566 1.159764 9.068171 20 C 5.635950 7.863900 2.463317 5.387737 6.864808 21 C 6.520018 8.772357 3.726314 4.831188 7.710997 22 C 7.227802 9.483080 4.871064 3.508585 8.312109 23 C 7.153304 9.366369 5.079835 2.595342 8.142205 24 C 6.354517 8.518047 4.247564 3.509691 7.340851 25 C 5.544855 7.727776 2.868425 4.832478 6.661754 26 C 3.999053 4.278342 4.421855 11.312031 4.595087 27 C 4.340791 4.331421 5.189486 11.487574 4.671021 28 C 5.404080 4.863846 6.540597 12.802612 5.484753 29 C 6.097754 5.325588 7.210212 13.886510 6.163826 30 C 5.860401 5.278612 6.682732 13.750872 6.106253 31 C 4.879468 4.774037 5.351782 12.528761 5.370839 32 H 2.099120 2.151194 6.384479 9.622328 1.080774 33 H 3.231721 2.148387 6.122046 12.215092 3.147496 34 H 3.256606 5.001656 1.932174 8.131757 4.376107 35 H 5.106188 6.103913 3.316643 10.931548 6.142490 36 H 6.946114 8.964625 3.347770 7.718114 8.253496 37 H 6.884604 9.092711 4.065611 5.634839 8.101516 38 H 8.045957 10.285500 5.828042 3.490560 9.100355 39 H 6.616848 8.665535 4.887783 3.492543 7.480274 40 H 5.157948 7.224863 2.525054 5.646185 6.245104 41 H 4.131924 4.405700 4.940097 10.687328 4.474656 42 H 7.034195 6.032937 8.284989 14.889291 6.972294 43 H 6.659120 5.958116 7.441064 14.659856 6.880362 44 H 3.261401 3.970520 4.038154 10.876972 4.124676 45 H 2.518899 4.195213 2.735973 9.114969 3.753302 46 H 5.642706 6.904517 3.002799 9.652531 6.638771 47 H 6.654673 7.874612 3.486402 10.575457 7.730434 48 H 6.076218 6.861437 4.185266 11.332537 6.939944 11 12 13 14 15 11 C 0.000000 12 C 2.523158 0.000000 13 C 3.344121 1.553577 0.000000 14 C 4.760917 2.549606 1.563918 0.000000 15 C 5.838081 3.921387 2.560043 1.535500 0.000000 16 C 5.441912 2.967724 2.521323 1.506435 2.487550 17 C 7.219217 4.774211 4.810600 3.917166 4.684443 18 C 6.664677 4.354577 4.256997 3.669110 4.360124 19 C 10.323283 8.892430 8.891127 8.910327 9.277724 20 C 7.366969 5.318086 5.262258 4.931724 5.495530 21 C 8.335899 6.337960 6.492855 6.137835 6.787513 22 C 9.205917 7.409801 7.555176 7.334390 7.902873 23 C 9.208522 7.603675 7.589425 7.528796 7.943028 24 C 8.340630 6.779685 6.571290 6.589673 6.879535 25 C 7.377023 5.594190 5.323457 5.230187 5.568461 26 C 3.218080 2.512300 1.526225 2.538053 3.003926 27 C 3.601023 3.567183 2.532953 3.629284 3.682692 28 C 4.234336 4.702023 3.806378 4.779164 4.685918 29 C 4.540753 5.063737 4.350789 5.133803 5.127401 30 C 4.237535 4.383114 3.849040 4.427694 4.660357 31 C 3.580627 3.107867 2.563041 3.125068 3.626180 32 H 3.131378 4.460443 5.201288 6.634642 7.614176 33 H 1.080496 2.855911 3.535326 4.813813 5.836606 34 H 4.362720 2.652002 1.924581 2.492027 3.080489 35 H 4.876551 2.751081 2.166604 1.092190 2.154728 36 H 8.143530 5.732285 5.869628 4.953869 5.684378 37 H 8.574781 6.486789 6.781594 6.303529 7.067458 38 H 10.033977 8.262214 8.511625 8.263936 8.883464 39 H 8.593414 7.243102 6.916212 7.065089 7.216717 40 H 6.843731 5.128267 4.620182 4.608455 4.789605 41 H 3.903658 3.806603 2.724856 3.871180 3.833354 42 H 5.364341 6.108268 5.433633 6.185561 6.095472 43 H 4.894717 5.066197 4.698291 5.102186 5.373533 44 H 2.736683 1.090448 2.190117 2.809608 4.228222 45 H 3.309696 1.090357 2.180547 2.760693 4.197390 46 H 6.018493 4.219265 2.780638 2.169152 1.091987 47 H 6.795565 4.715978 3.511001 2.171872 1.092396 48 H 5.800413 4.242644 2.824539 2.173876 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431511 0.000000 18 C 2.226570 1.365978 0.000000 19 C 7.735276 6.613943 5.702607 0.000000 20 C 3.596542 2.537551 1.474718 4.227973 0.000000 21 C 4.717025 3.034917 2.503580 3.719749 1.400146 22 C 5.972984 4.411723 3.775514 2.453618 2.420848 23 C 6.316639 5.202923 4.267038 1.435578 2.792396 24 C 5.538300 4.939194 3.764733 2.454096 2.420865 25 C 4.155620 3.756528 2.486783 3.720529 1.399735 26 C 3.866624 6.243192 5.749519 10.262340 6.751219 27 C 4.882608 7.241901 6.556970 10.503600 7.367006 28 C 6.138331 8.535618 7.910993 11.839891 8.748609 29 C 6.585648 8.991129 8.552315 12.884282 9.541187 30 C 5.873834 8.213057 7.955503 12.697238 9.080842 31 C 4.527296 6.847164 6.598141 11.453818 7.747886 32 H 6.805594 8.010102 7.106993 8.879868 7.184314 33 H 5.698543 7.610935 7.192428 11.229994 8.046818 34 H 2.457999 4.200555 3.180717 7.074721 3.776482 35 H 2.119988 4.266788 4.328954 9.790806 5.699093 36 H 3.489971 1.079758 2.208556 6.611150 2.939762 37 H 4.822921 2.753650 2.729097 4.584937 2.160947 38 H 6.859837 5.077499 4.648852 2.674895 3.403761 39 H 6.179800 5.875619 4.633401 2.675717 3.403886 40 H 3.777984 4.022730 2.686198 4.594122 2.150691 41 H 4.904753 7.145213 6.286146 9.746440 6.909202 42 H 7.650924 10.058981 9.630228 13.903173 10.613184 43 H 6.517117 8.771364 8.654371 13.588242 9.854740 44 H 3.358084 5.097058 4.952400 9.789673 6.060443 45 H 2.577478 3.928703 3.507350 8.031151 4.422385 46 H 2.771926 4.807100 4.203509 8.591546 5.103903 47 H 2.697615 4.501434 4.416688 9.467733 5.611345 48 H 3.440301 5.716735 5.412946 10.250692 6.539055 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407684 1.399597 0.000000 24 C 2.788819 2.426249 1.399039 0.000000 25 C 2.414109 2.788946 2.407750 1.386149 0.000000 26 C 8.007238 9.044345 9.000959 7.907780 6.705100 27 C 8.681579 9.584537 9.342177 8.136583 7.060719 28 C 10.064788 10.967959 10.703007 9.477373 8.425792 29 C 10.819769 11.822611 11.684637 10.514563 9.381530 30 C 10.294172 11.397440 11.421977 10.346003 9.123513 31 C 8.937424 10.065022 10.149531 9.124050 7.869269 32 H 7.940925 8.373637 8.098578 7.350871 6.863546 33 H 9.044979 10.002249 10.062895 9.176614 8.129873 34 H 5.095280 5.981396 5.821197 4.711892 3.530322 35 H 6.793328 8.061548 8.386192 7.534981 6.162598 36 H 2.942464 4.261708 5.272146 5.280903 4.280843 37 H 1.084441 2.133514 3.385783 3.873017 3.401669 38 H 2.147061 1.083879 2.157196 3.407925 3.872798 39 H 3.872793 3.408043 2.156645 1.083983 2.147733 40 H 3.395349 3.872499 3.390966 2.142652 1.083569 41 H 8.242511 9.030559 8.656237 7.397904 6.423843 42 H 11.897835 12.889569 12.723666 11.533990 10.422830 43 H 11.020954 12.176385 12.284369 11.254826 9.999629 44 H 6.997794 8.150229 8.470847 7.718536 6.494231 45 H 5.340816 6.428891 6.725172 6.024487 4.851126 46 H 6.462657 7.449671 7.320074 6.160153 4.928742 47 H 6.816771 7.974036 8.116780 7.144000 5.827823 48 H 7.844599 8.946757 8.938889 7.825402 6.543260 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405839 1.385362 0.000000 29 C 2.824978 2.428794 1.384999 0.000000 30 C 2.442933 2.786011 2.380965 1.390394 0.000000 31 C 1.394849 2.378988 2.720687 2.393947 1.384267 32 H 5.566415 5.501256 6.282293 7.050963 7.102963 33 H 3.044349 3.530718 3.905682 3.892700 3.446244 34 H 3.196974 3.608846 4.993293 5.876867 5.635207 35 H 2.757764 4.039472 4.998043 5.054791 4.098657 36 H 7.296762 8.317035 9.605679 10.030732 9.208128 37 H 8.305095 9.120062 10.488761 11.129259 10.479355 38 H 10.015619 10.600584 11.984838 12.809305 12.338410 39 H 8.135400 8.179902 9.467839 10.597927 10.570911 40 H 5.900614 6.141491 7.484935 8.489692 8.322727 41 H 2.145855 1.081633 2.146146 3.402918 3.867539 42 H 3.907953 3.404619 2.147419 1.083162 2.162384 43 H 3.410007 3.868919 3.377562 2.162370 1.083405 44 H 2.750528 3.990077 4.925235 4.984133 4.055979 45 H 3.461280 4.469486 5.690286 6.121091 5.430047 46 H 3.332304 3.678502 4.771471 5.477246 5.249508 47 H 4.010723 4.743382 5.667697 5.991359 5.427301 48 H 2.669064 3.205854 3.957402 4.272376 3.877637 31 32 33 34 35 31 C 0.000000 32 H 6.408618 0.000000 33 H 2.985889 4.162238 0.000000 34 H 4.435166 5.011826 4.928207 0.000000 35 H 2.823036 7.125886 4.723204 3.494269 0.000000 36 H 7.844651 8.823098 8.540649 5.240558 5.211909 37 H 9.100601 8.398457 9.218019 5.625631 6.805894 38 H 10.991433 9.119483 10.834791 7.002063 8.928482 39 H 9.425246 7.399470 9.455281 4.997941 8.072711 40 H 7.126373 6.512031 7.556036 2.755490 5.623789 41 H 3.366936 5.159977 4.110296 3.168619 4.522075 42 H 3.386794 7.810700 4.654795 6.930180 6.062209 43 H 2.135496 7.896059 3.966664 6.556831 4.571281 44 H 2.819297 5.160296 2.701135 3.632116 2.565229 45 H 4.112938 4.601967 3.798861 2.537862 3.069230 46 H 4.259585 7.385542 6.174121 2.651923 3.061315 47 H 4.434058 8.583990 6.759005 3.894282 2.513400 48 H 3.078337 7.834901 5.639164 3.746434 2.474070 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726979 2.457843 0.000000 39 H 6.291343 4.956956 4.302720 0.000000 40 H 4.746950 4.297678 4.956359 2.472529 0.000000 41 H 8.220949 8.792542 10.068915 7.338703 5.459893 42 H 11.094684 12.212342 13.880742 11.576665 9.511324 43 H 9.717297 11.122350 13.085532 11.532208 9.240467 44 H 5.987291 7.000805 8.946586 8.243213 6.076116 45 H 4.834370 5.445758 7.241039 6.599353 4.560310 46 H 5.818034 6.900213 8.476799 6.381381 4.041128 47 H 5.393453 7.007492 8.908145 7.554993 5.156810 48 H 6.714560 8.126161 9.937398 8.086653 5.700734 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950529 2.518978 0.000000 44 H 4.472702 5.980996 4.535920 0.000000 45 H 4.538803 7.176219 6.086172 1.772236 0.000000 46 H 3.517938 6.437359 6.084107 4.762093 4.409440 47 H 4.912065 6.911094 6.007993 4.909454 4.851818 48 H 3.563549 5.173838 4.576155 4.425142 4.755271 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774409 1.771343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320480 0.0729788 0.0655347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5040099585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4615556132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000083 0.000002 -0.000006 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2150 332. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3667 3479. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000001613 0.000003197 -0.000001107 2 9 0.000002615 0.000001720 0.000001386 3 9 -0.000001509 0.000000076 -0.000000619 4 8 0.000000433 0.000000828 -0.000001515 5 7 -0.000003897 0.000000334 0.000000828 6 7 0.000003345 -0.000001131 -0.000000813 7 7 -0.000000084 -0.000004686 0.000003021 8 7 0.000000016 0.000001655 0.000001858 9 7 -0.000003566 -0.000001204 -0.000004863 10 6 -0.000001078 -0.000000920 -0.000001984 11 6 0.000003405 -0.000000375 -0.000002131 12 6 0.000000212 0.000000248 -0.000001466 13 6 0.000000449 0.000000264 -0.000002591 14 6 0.000001882 0.000001100 0.000003692 15 6 -0.000002469 0.000000967 -0.000000920 16 6 -0.000000426 -0.000000500 0.000003709 17 6 0.000001947 0.000001741 -0.000001403 18 6 -0.000002376 0.000001942 -0.000003205 19 6 0.000001323 -0.000004159 0.000000604 20 6 0.000001957 -0.000001212 -0.000000258 21 6 0.000000133 0.000000262 0.000001764 22 6 0.000004065 -0.000002581 -0.000002092 23 6 -0.000001746 0.000000500 -0.000002571 24 6 -0.000001132 -0.000000562 0.000002126 25 6 0.000002127 -0.000002664 -0.000002038 26 6 0.000000556 0.000001526 -0.000001220 27 6 -0.000001469 0.000000545 0.000001611 28 6 0.000000088 -0.000002456 0.000004318 29 6 -0.000001312 0.000003209 -0.000003092 30 6 -0.000000163 0.000001392 0.000003214 31 6 -0.000002764 0.000000332 0.000000216 32 1 0.000003448 -0.000001422 -0.000000132 33 1 0.000002554 0.000000234 0.000002318 34 1 -0.000000325 -0.000002540 0.000003424 35 1 -0.000001937 0.000001877 0.000001323 36 1 0.000001443 0.000000508 0.000001172 37 1 -0.000000358 -0.000000577 0.000000099 38 1 0.000000695 -0.000001680 -0.000000504 39 1 -0.000001750 -0.000002249 -0.000002038 40 1 -0.000001549 -0.000001046 -0.000001304 41 1 -0.000001025 -0.000000117 -0.000001312 42 1 -0.000001127 0.000000974 0.000000555 43 1 -0.000000006 0.000001684 0.000000740 44 1 0.000002467 -0.000000037 0.000001292 45 1 0.000004458 0.000002497 0.000000387 46 1 -0.000001098 0.000000920 0.000000798 47 1 -0.000001989 0.000001448 -0.000001793 48 1 -0.000002851 0.000000134 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005875 RMS 0.000001301 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 7.57D-10 DEPred=-2.97D-10 R=-2.55D+00 Trust test=-2.55D+00 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00212 0.00238 0.00327 0.00438 0.00520 Eigenvalues --- 0.00804 0.00812 0.00900 0.01325 0.01477 Eigenvalues --- 0.01598 0.01737 0.01910 0.01963 0.02028 Eigenvalues --- 0.02053 0.02104 0.02157 0.02160 0.02180 Eigenvalues --- 0.02193 0.02228 0.02241 0.02270 0.02303 Eigenvalues --- 0.02365 0.02423 0.02484 0.02575 0.02598 Eigenvalues --- 0.02836 0.03375 0.03653 0.04233 0.04609 Eigenvalues --- 0.04711 0.04779 0.05216 0.05273 0.05355 Eigenvalues --- 0.05417 0.05666 0.06028 0.06589 0.07202 Eigenvalues --- 0.07303 0.07884 0.08232 0.09137 0.11019 Eigenvalues --- 0.11851 0.13185 0.13734 0.13936 0.14417 Eigenvalues --- 0.14780 0.15281 0.15587 0.15733 0.15818 Eigenvalues --- 0.15952 0.15960 0.16000 0.16444 0.17868 Eigenvalues --- 0.18201 0.18800 0.19496 0.20043 0.20663 Eigenvalues --- 0.21483 0.21637 0.21899 0.22052 0.22532 Eigenvalues --- 0.22903 0.22994 0.23149 0.24433 0.24699 Eigenvalues --- 0.24948 0.25231 0.26147 0.27124 0.27509 Eigenvalues --- 0.28673 0.29197 0.29388 0.30014 0.31571 Eigenvalues --- 0.32346 0.33064 0.33340 0.34235 0.34475 Eigenvalues --- 0.34631 0.34842 0.34955 0.35247 0.35382 Eigenvalues --- 0.35484 0.35540 0.35575 0.35646 0.35728 Eigenvalues --- 0.35957 0.36174 0.36298 0.36455 0.37343 Eigenvalues --- 0.38173 0.38700 0.39667 0.40058 0.41194 Eigenvalues --- 0.42463 0.42936 0.43395 0.43764 0.44717 Eigenvalues --- 0.45221 0.46042 0.46101 0.47050 0.47559 Eigenvalues --- 0.48075 0.48384 0.48595 0.49674 0.50233 Eigenvalues --- 0.51127 0.52069 0.52815 0.54003 0.59719 Eigenvalues --- 0.60987 0.64954 1.25252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-8.11978645D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04828 0.16601 0.19256 0.35793 0.23523 Iteration 1 RMS(Cart)= 0.00007184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56047 0.00000 0.00000 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84046 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60711 -0.00001 -0.00001 0.00000 -0.00001 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90167 0.00000 0.00001 0.00000 0.00001 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 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0.00001 0.00000 0.00001 -0.02270 D106 3.10819 0.00000 -0.00001 0.00000 -0.00001 3.10818 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00001 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14024 0.00000 -0.00001 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13190 0.00000 -0.00002 0.00000 -0.00002 3.13188 D122 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00867 0.00000 -0.00002 0.00000 -0.00003 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.729211D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992646 7.927593 6.675675 2 9 0 -2.010691 10.811530 2.836268 3 9 0 2.407144 9.474642 -0.004200 4 8 0 1.072919 8.393784 4.466360 5 7 0 1.118814 11.166240 5.086180 6 7 0 2.148026 10.902760 5.922801 7 7 0 2.708347 12.540739 4.467708 8 7 0 -0.510856 7.358520 6.485682 9 7 0 3.788378 4.283180 11.980821 10 6 0 3.072213 11.751528 5.513103 11 6 0 1.473300 12.138011 4.227312 12 6 0 -0.104767 10.395525 5.143726 13 6 0 -0.064924 9.168873 4.191181 14 6 0 -1.365001 8.318334 4.370701 15 6 0 -1.372435 7.102781 3.432538 16 6 0 -1.498538 7.858750 5.799087 17 6 0 -2.208949 7.236660 8.039739 18 6 0 -0.890540 7.008246 7.764935 19 6 0 2.997342 4.745924 11.270061 20 6 0 0.110085 6.430797 8.681507 21 6 0 -0.108084 6.400846 10.064228 22 6 0 0.832882 5.846129 10.916728 23 6 0 2.017516 5.318165 10.390652 24 6 0 2.251353 5.350739 9.011682 25 6 0 1.301012 5.904272 8.167965 26 6 0 0.060027 9.653237 2.749262 27 6 0 1.185277 9.327918 1.994023 28 6 0 1.309285 9.803247 0.698682 29 6 0 0.347723 10.603657 0.104565 30 6 0 -0.780534 10.934504 0.846707 31 6 0 -0.902828 10.458353 2.140738 32 1 0 4.040940 11.807642 5.989018 33 1 0 0.809305 12.516234 3.463424 34 1 0 0.910285 7.951743 5.318828 35 1 0 -2.220228 8.955220 4.134381 36 1 0 -2.757290 7.023146 8.945061 37 1 0 -1.011166 6.828669 10.485445 38 1 0 0.658484 5.828357 11.986337 39 1 0 3.170299 4.942183 8.607160 40 1 0 1.476064 5.926041 7.098850 41 1 0 1.959703 8.708913 2.426488 42 1 0 0.479571 10.958152 -0.910418 43 1 0 -1.564771 11.557530 0.433697 44 1 0 -0.944803 11.045865 4.897819 45 1 0 -0.212259 10.060368 6.175709 46 1 0 -0.492042 6.482625 3.613515 47 1 0 -2.267998 6.499897 3.599353 48 1 0 -1.364306 7.424938 2.388878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901262 0.000000 3 F 8.727647 5.419668 0.000000 4 O 4.650508 4.243978 4.788979 0.000000 5 N 5.469866 3.870623 5.516636 2.841267 0.000000 6 N 5.987065 5.179762 6.102132 3.093871 1.352270 7 N 7.658822 5.284040 5.430436 4.457787 2.190519 8 N 2.553277 5.243187 7.423697 2.767269 4.371860 9 N 9.349257 12.644026 13.133919 8.985427 10.101443 10 C 7.263372 5.821079 6.005594 4.045651 2.083409 11 C 6.608084 3.979039 5.086383 3.773153 1.344490 12 C 4.096023 3.021583 5.801626 2.419243 1.447226 13 C 4.035473 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997904 5.891170 2.440962 3.846013 15 C 3.717974 3.810214 5.632239 2.952157 5.045052 16 C 1.733639 4.214203 7.179387 2.945303 4.277646 17 C 1.718209 6.316258 9.540536 4.987848 5.936254 18 C 2.539791 6.325462 8.793026 4.081113 5.338740 19 C 8.192152 11.532599 12.240019 7.956169 9.109869 20 C 3.986314 7.606269 9.485936 4.748455 6.030616 21 C 4.704673 8.678563 10.823486 6.058275 6.999659 22 C 6.078955 9.901260 11.615123 6.939410 7.898141 23 C 6.761057 10.172130 11.201834 6.741583 7.946388 24 C 6.292585 9.280140 9.915492 5.595425 7.107198 25 C 4.975566 7.967155 8.986398 4.466718 6.100730 26 C 5.264350 2.374255 3.622486 2.358092 2.978489 27 C 6.429138 3.622802 2.346781 2.645314 3.597955 28 C 7.599285 4.075309 1.344366 4.029622 4.598278 29 C 7.842121 3.614904 2.351110 4.943147 5.072236 30 C 6.921837 2.342384 3.607843 4.795043 4.651275 31 C 5.598012 1.354938 4.065016 3.684364 3.641946 32 H 8.062110 6.895964 6.635575 4.773057 3.124954 33 H 6.769714 3.354359 4.881474 4.250879 2.133452 34 H 4.132129 4.782634 5.735367 0.973936 3.229644 35 H 2.847951 2.274838 6.229785 3.357117 4.116276 36 H 2.454288 7.226799 10.619346 6.050448 6.861514 37 H 4.432634 8.681713 11.345425 6.559145 7.245923 38 H 6.777955 10.755477 12.654098 7.956333 8.735964 39 H 7.115138 9.726000 9.761204 5.784355 7.439406 40 H 4.914738 7.361730 7.994549 3.630741 5.624780 41 H 6.572048 4.511424 2.587429 2.246502 3.717461 42 H 8.876338 4.501173 2.595683 5.986467 6.034162 43 H 7.360540 2.554938 4.506250 5.764466 5.385196 44 H 4.132560 2.332600 6.142807 3.360192 2.075688 45 H 3.539667 3.866583 6.737628 2.711284 2.044941 46 H 4.209248 4.652938 5.517727 2.613231 5.167190 47 H 3.468023 4.386192 6.609967 3.937034 5.954486 48 H 4.613109 3.476633 4.914463 3.345842 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466333 6.425798 0.000000 9 N 9.121907 11.216087 7.624807 0.000000 10 C 1.319993 1.359449 5.751766 9.905579 0.000000 11 C 2.203584 1.321106 5.646295 11.277183 2.087858 12 C 2.437073 3.601743 3.345020 9.963092 3.473959 13 C 3.301821 4.374583 2.956513 9.969775 4.273080 14 C 4.629215 5.867732 2.474662 10.037614 5.725449 15 C 5.747599 6.877190 3.182673 10.375802 6.759770 16 C 4.751708 6.433620 1.302750 8.885382 6.010597 17 C 6.074944 8.066750 2.305095 7.760354 7.393145 18 C 5.271962 7.377817 1.379616 6.862357 6.578214 19 C 8.198850 10.349621 6.482545 1.159762 9.067891 20 C 5.635788 7.863743 2.463307 5.387724 6.864631 21 C 6.519868 8.772206 3.726306 4.831174 7.710825 22 C 7.227615 9.482881 4.871050 3.508569 8.311889 23 C 7.153071 9.366114 5.079814 2.595338 8.141931 24 C 6.354274 8.517784 4.247547 3.509688 7.340570 25 C 5.544644 7.727560 2.868411 4.832473 6.661520 26 C 3.999050 4.278355 4.421817 11.311931 4.595096 27 C 4.340774 4.331406 5.189451 11.487456 4.671010 28 C 5.404058 4.863825 6.540563 12.802488 5.484739 29 C 6.097740 5.325585 7.210182 13.886396 6.163825 30 C 5.860393 5.278630 6.682696 13.750766 6.106262 31 C 4.879469 4.774066 5.351742 12.528663 5.370857 32 H 2.099124 2.151190 6.384372 9.622007 1.080776 33 H 3.231719 2.148382 6.122000 12.214913 3.147493 34 H 3.256576 5.001631 1.932125 8.131662 4.376076 35 H 5.106173 6.103925 3.316628 10.931510 6.142487 36 H 6.946049 8.964581 3.347759 7.718097 8.253427 37 H 6.884506 9.092617 4.065606 5.634828 8.101402 38 H 8.045792 10.285319 5.828033 3.490535 9.100154 39 H 6.616592 8.665247 4.887765 3.492549 7.479972 40 H 5.157747 7.224656 2.525039 5.646187 6.244885 41 H 4.131905 4.405671 4.940069 10.687209 4.474637 42 H 7.034181 6.032932 8.284961 14.889173 6.972292 43 H 6.659118 5.958145 7.441031 14.659755 6.880379 44 H 3.261389 3.970535 4.038085 10.876847 4.124676 45 H 2.518836 4.195170 2.735914 9.114841 3.753243 46 H 5.642726 6.904555 3.002814 9.652531 6.638802 47 H 6.654689 7.874631 3.486499 10.575563 7.730454 48 H 6.076211 6.861447 4.185283 11.332527 6.939947 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344132 1.553578 0.000000 14 C 4.760929 2.549604 1.563920 0.000000 15 C 5.838100 3.921391 2.560051 1.535504 0.000000 16 C 5.441908 2.967713 2.521316 1.506432 2.487558 17 C 7.219196 4.774191 4.810581 3.917156 4.684440 18 C 6.664609 4.354520 4.256956 3.669097 4.360140 19 C 10.323079 8.892303 8.891034 8.910293 9.277742 20 C 7.366851 5.318000 5.262197 4.931706 5.495553 21 C 8.335792 6.337888 6.492805 6.137821 6.787533 22 C 9.205770 7.409706 7.555109 7.334368 7.902892 23 C 9.208324 7.603546 7.589332 7.528761 7.943046 24 C 8.340421 6.779547 6.571189 6.589639 6.879559 25 C 7.376851 5.594068 5.323365 5.230156 5.568484 26 C 3.218085 2.512291 1.526221 2.538057 3.003937 27 C 3.600994 3.567160 2.532943 3.629294 3.682724 28 C 4.234294 4.701994 3.806366 4.779172 4.685948 29 C 4.540728 5.063715 4.350783 5.133813 5.127424 30 C 4.237533 4.383096 3.849033 4.427695 4.660362 31 C 3.580646 3.107859 2.563037 3.125063 3.626174 32 H 3.131378 4.460436 5.201292 6.634638 7.614193 33 H 1.080494 2.855932 3.535355 4.813847 5.836645 34 H 4.362709 2.651992 1.924585 2.492039 3.080525 35 H 4.876570 2.751078 2.166612 1.092192 2.154731 36 H 8.143519 5.732275 5.869614 4.953863 5.684371 37 H 8.574725 6.486755 6.781570 6.303522 7.067471 38 H 10.033849 8.262137 8.511571 8.263921 8.883483 39 H 8.593183 7.242953 6.916100 7.065049 7.216739 40 H 6.843559 5.128141 4.620080 4.608417 4.789625 41 H 3.903622 3.806584 2.724852 3.871197 3.833398 42 H 5.364311 6.108244 5.433626 6.185571 6.095496 43 H 4.894727 5.066185 4.698287 5.102185 5.373530 44 H 2.736710 1.090445 2.190119 2.809599 4.228218 45 H 3.309677 1.090355 2.180556 2.760715 4.197417 46 H 6.018530 4.219279 2.780658 2.169151 1.091988 47 H 6.795584 4.715991 3.511015 2.171887 1.092396 48 H 5.800423 4.242642 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613941 5.702599 0.000000 20 C 3.596534 2.537557 1.474721 4.227962 0.000000 21 C 4.717020 3.034926 2.503581 3.719740 1.400147 22 C 5.972974 4.411732 3.775513 2.453606 2.420845 23 C 6.316619 5.202924 4.267031 1.435576 2.792386 24 C 5.538282 4.939196 3.764731 2.454094 2.420861 25 C 4.155604 3.756531 2.486784 3.720525 1.399737 26 C 3.866619 6.243176 5.749482 10.262239 6.751159 27 C 4.882605 7.241879 6.556930 10.503482 7.366939 28 C 6.138327 8.535599 7.910954 11.839768 8.748542 29 C 6.585649 8.991119 8.552283 12.884169 9.541130 30 C 5.873828 8.213046 7.955469 12.697132 9.080785 31 C 4.527287 6.847151 6.598105 11.453720 7.747829 32 H 6.805559 8.010021 7.106869 8.879547 7.184120 33 H 5.698563 7.610941 7.192386 11.229817 8.046729 34 H 2.457992 4.200514 3.180661 7.074621 3.776401 35 H 2.119983 4.266778 4.328938 9.790768 5.699072 36 H 3.489964 1.079757 2.208546 6.611139 2.939759 37 H 4.822919 2.753655 2.729097 4.584931 2.160949 38 H 6.859833 5.077512 4.648855 2.674878 3.403760 39 H 6.179779 5.875618 4.633397 2.675719 3.403881 40 H 3.777963 4.022724 2.686196 4.594122 2.150692 41 H 4.904756 7.145192 6.286110 9.746320 6.909136 42 H 7.650925 10.058973 9.630198 13.903057 10.613127 43 H 6.517113 8.771360 8.654341 13.588143 9.854689 44 H 3.358066 5.097035 4.952340 9.789546 6.060357 45 H 2.577494 3.928702 3.507300 8.031020 4.422297 46 H 2.771909 4.807057 4.203495 8.591544 5.103899 47 H 2.697662 4.501481 4.416773 9.467840 5.611447 48 H 3.440310 5.716738 5.412955 10.250683 6.539061 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386147 0.000000 26 C 8.007187 9.044274 9.000859 7.907674 6.705008 27 C 8.681518 9.584452 9.342063 8.136462 7.060617 28 C 10.064726 10.967872 10.702889 9.477251 8.425690 29 C 10.819717 11.822535 11.684530 10.514452 9.381439 30 C 10.294122 11.397368 11.421876 10.345897 9.123425 31 C 8.937375 10.064954 10.149435 9.123949 7.869182 32 H 7.940729 8.373386 8.098268 7.350559 6.863293 33 H 9.044899 10.002130 10.062727 9.176437 8.129731 34 H 5.095212 5.981312 5.821091 4.711779 3.530211 35 H 6.793310 8.061523 8.386154 7.534944 6.162565 36 H 2.942463 4.261711 5.272141 5.280899 4.280839 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872799 39 H 3.872794 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872500 3.390965 2.142655 1.083569 41 H 8.242451 9.030473 8.656121 7.397782 6.423741 42 H 11.897782 12.889491 12.723557 11.533879 10.422739 43 H 11.020910 12.176320 12.284275 11.254727 9.999547 44 H 6.997720 8.150134 8.470720 7.718402 6.494114 45 H 5.340743 6.428794 6.725038 6.024345 4.851001 46 H 6.462647 7.449663 7.320071 6.160162 4.928747 47 H 6.816865 7.974136 8.116888 7.144117 5.827934 48 H 7.844607 8.946759 8.938882 7.825396 6.543255 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566431 5.501258 6.282292 7.050974 7.102982 33 H 3.044372 3.530702 3.905647 3.892679 3.446254 34 H 3.196981 3.608851 4.993297 5.876875 5.635210 35 H 2.757779 4.039492 4.998063 5.054813 4.098668 36 H 7.296752 8.317016 9.605663 10.030730 9.208129 37 H 8.305069 9.120025 10.488724 11.129231 10.479329 38 H 10.015559 10.600509 11.984759 12.809238 12.338350 39 H 8.135280 8.179765 9.467699 10.597799 10.570790 40 H 5.900514 6.141383 7.484831 8.489598 8.322633 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750526 3.990064 4.925216 4.984120 4.055970 45 H 3.461276 4.469462 5.690257 6.121073 5.430038 46 H 3.332341 3.678566 4.771537 5.477302 5.249541 47 H 4.010724 4.743406 5.667713 5.991359 5.427278 48 H 2.669067 3.205873 3.957424 4.272398 3.877646 31 32 33 34 35 31 C 0.000000 32 H 6.408642 0.000000 33 H 2.985930 4.162234 0.000000 34 H 4.435169 5.011797 4.928215 0.000000 35 H 2.823042 7.125883 4.723249 3.494280 0.000000 36 H 7.844648 8.823011 8.540666 5.240513 5.211909 37 H 9.100576 8.398321 9.217987 5.625585 6.805884 38 H 10.991378 9.119248 10.834690 7.001989 8.928464 39 H 9.425131 7.399135 9.455081 4.997823 8.072669 40 H 7.126279 6.511800 7.555894 2.755368 5.623751 41 H 3.366938 5.159971 4.110273 3.168630 4.522100 42 H 3.386794 7.810711 4.654765 6.930188 6.062230 43 H 2.135497 7.896085 3.966686 6.556836 4.571291 44 H 2.819296 5.160296 2.701179 3.632105 2.565218 45 H 4.112939 4.601905 3.798863 2.537843 3.069252 46 H 4.259604 7.385578 6.174178 2.651966 3.061315 47 H 4.434029 8.584018 6.759037 3.894347 2.513393 48 H 3.078334 7.834909 5.639196 3.746451 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726986 2.457852 0.000000 39 H 6.291335 4.956958 4.302715 0.000000 40 H 4.746938 4.297682 4.956360 2.472530 0.000000 41 H 8.220927 8.792507 10.068838 7.338563 5.459785 42 H 11.094684 12.212314 13.880673 11.576535 9.511230 43 H 9.717307 11.122330 13.085480 11.532094 9.240379 44 H 5.987282 7.000765 8.946508 8.243069 6.075996 45 H 4.834378 5.445728 7.240961 6.599202 4.560184 46 H 5.817981 6.900192 8.476788 6.381394 4.041137 47 H 5.393495 7.007566 8.908242 7.555109 5.156917 48 H 6.714565 8.126170 9.937403 8.086639 5.700722 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472692 5.980982 4.535917 0.000000 45 H 4.538778 7.176199 6.086171 1.772238 0.000000 46 H 3.518018 6.437417 6.084131 4.762099 4.409463 47 H 4.912110 6.911092 6.007957 4.909448 4.851868 48 H 3.563572 5.173860 4.576159 4.425142 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320465 0.0729806 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5132607896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4708062861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000083 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3668 3569. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3668 3569. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000002 0.000001703 0.000001031 2 9 0.000000308 0.000001698 0.000001205 3 9 -0.000001261 -0.000000193 -0.000000489 4 8 -0.000000432 -0.000000255 -0.000000102 5 7 0.000001538 -0.000000302 -0.000000092 6 7 0.000001497 -0.000001213 -0.000000059 7 7 0.000001753 -0.000001096 -0.000000332 8 7 -0.000000462 0.000000213 -0.000000134 9 7 -0.000000245 -0.000003090 -0.000001992 10 6 0.000001892 -0.000001518 -0.000000149 11 6 0.000001411 -0.000000436 0.000000258 12 6 0.000000790 0.000000234 0.000000479 13 6 -0.000000125 0.000000319 0.000000294 14 6 -0.000000638 0.000001220 0.000000478 15 6 -0.000001552 0.000001388 0.000000350 16 6 0.000000204 0.000000887 0.000000652 17 6 0.000000037 0.000000986 0.000000563 18 6 0.000000212 0.000000279 0.000000105 19 6 -0.000000044 -0.000002358 -0.000001474 20 6 -0.000000056 -0.000000320 -0.000000452 21 6 0.000000356 -0.000000580 -0.000000014 22 6 0.000000156 -0.000001120 -0.000000452 23 6 0.000000005 -0.000001967 -0.000001103 24 6 -0.000000494 -0.000001805 -0.000001339 25 6 -0.000000573 -0.000000927 -0.000000807 26 6 -0.000000322 0.000000763 0.000000273 27 6 -0.000000732 0.000000183 -0.000000218 28 6 -0.000000963 0.000000289 -0.000000134 29 6 -0.000000601 0.000000738 0.000000352 30 6 -0.000000287 0.000001520 0.000000689 31 6 0.000000101 0.000001209 0.000000896 32 1 0.000001980 -0.000002160 -0.000000670 33 1 0.000001581 0.000000049 0.000000578 34 1 -0.000000365 -0.000000212 -0.000000385 35 1 -0.000000099 0.000001568 0.000000925 36 1 0.000000228 0.000001119 0.000000946 37 1 0.000000852 -0.000000099 0.000000157 38 1 0.000000687 -0.000001309 -0.000000598 39 1 -0.000000964 -0.000002129 -0.000001580 40 1 -0.000000889 -0.000000912 -0.000000815 41 1 -0.000000957 -0.000000351 -0.000000554 42 1 -0.000000805 0.000000999 0.000000324 43 1 -0.000000050 0.000001930 0.000001170 44 1 0.000001246 0.000000776 0.000000906 45 1 0.000001078 0.000000163 0.000000359 46 1 -0.000001683 0.000000744 -0.000000035 47 1 -0.000001663 0.000001866 0.000000575 48 1 -0.000001653 0.000001506 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000350 RMS 0.000000096 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= -1.13D-09 DEPred=-9.73D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00168 0.00290 0.00358 0.00505 Eigenvalues --- 0.00644 0.00784 0.00863 0.01018 0.01334 Eigenvalues --- 0.01421 0.01533 0.01723 0.01851 0.01917 Eigenvalues --- 0.01961 0.02034 0.02121 0.02150 0.02155 Eigenvalues --- 0.02169 0.02190 0.02198 0.02231 0.02244 Eigenvalues --- 0.02289 0.02344 0.02423 0.02564 0.02707 Eigenvalues --- 0.02807 0.03069 0.03484 0.03884 0.03999 Eigenvalues --- 0.04430 0.04714 0.04773 0.05203 0.05377 Eigenvalues --- 0.05422 0.05548 0.05711 0.06453 0.07098 Eigenvalues --- 0.07301 0.08077 0.08407 0.09120 0.10883 Eigenvalues --- 0.11894 0.12341 0.13194 0.13736 0.14288 Eigenvalues --- 0.14532 0.15127 0.15326 0.15488 0.15628 Eigenvalues --- 0.15857 0.15963 0.16015 0.16345 0.16676 Eigenvalues --- 0.18151 0.18489 0.18843 0.19246 0.20600 Eigenvalues --- 0.20963 0.21471 0.21817 0.21891 0.22414 Eigenvalues --- 0.22703 0.23028 0.23115 0.24244 0.24655 Eigenvalues --- 0.24912 0.25175 0.26180 0.26539 0.27431 Eigenvalues --- 0.27485 0.28393 0.29301 0.30061 0.31312 Eigenvalues --- 0.31693 0.32273 0.33026 0.33258 0.34249 Eigenvalues --- 0.34488 0.34684 0.34826 0.35150 0.35292 Eigenvalues --- 0.35408 0.35476 0.35520 0.35579 0.35612 Eigenvalues --- 0.35715 0.36008 0.36128 0.36338 0.36799 Eigenvalues --- 0.37412 0.37630 0.38765 0.39457 0.41162 Eigenvalues --- 0.42012 0.42857 0.43438 0.43584 0.43721 Eigenvalues --- 0.44600 0.45836 0.46178 0.46515 0.47434 Eigenvalues --- 0.48123 0.48285 0.48573 0.49138 0.50089 Eigenvalues --- 0.51011 0.52531 0.53497 0.54287 0.59462 Eigenvalues --- 0.60930 0.63612 1.19993 Eigenvalue 1 is 5.70D-07 Eigenvector: D58 D5 D7 D55 D61 1 -0.23681 0.23137 0.22811 -0.22722 -0.20926 D57 D54 D6 A85 D59 1 -0.20922 -0.19963 0.19926 0.19550 -0.19505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-7.16933189D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43752 0.04328 0.10598 0.15349 0.25973 Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14224 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12786 0.00000 0.00000 0.00000 0.00000 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25627 0.00000 0.00001 -0.00001 -0.00001 1.25626 D6 -0.85778 0.00000 0.00001 -0.00001 0.00000 -0.85778 D7 -2.95838 0.00000 0.00001 -0.00001 0.00000 -2.95838 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00647 0.00000 0.00000 -0.00001 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08075 0.00000 0.00000 0.00000 0.00000 -3.08075 D13 0.06777 0.00000 0.00000 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D51 -1.06640 0.00000 0.00000 0.00000 0.00000 -1.06640 D52 -2.13161 0.00000 0.00000 0.00000 0.00000 -2.13161 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00614 0.00000 0.00000 0.00001 0.00001 1.00615 D55 3.10288 0.00000 0.00000 0.00001 0.00001 3.10289 D56 -1.08934 0.00000 0.00000 0.00001 0.00001 -1.08933 D57 -1.13241 0.00000 0.00000 0.00001 0.00001 -1.13240 D58 0.96433 0.00000 0.00000 0.00001 0.00001 0.96434 D59 3.05530 0.00000 0.00000 0.00001 0.00001 3.05531 D60 3.08407 0.00000 0.00000 0.00001 0.00001 3.08408 D61 -1.10237 0.00000 0.00000 0.00001 0.00001 -1.10236 D62 0.98860 0.00000 0.00000 0.00001 0.00001 0.98861 D63 2.36916 0.00000 -0.00002 0.00000 -0.00002 2.36914 D64 -0.78762 0.00000 -0.00001 -0.00001 -0.00002 -0.78764 D65 -1.76536 0.00000 -0.00002 0.00000 -0.00002 -1.76539 D66 1.36104 0.00000 -0.00002 -0.00001 -0.00002 1.36102 D67 0.30915 0.00000 -0.00002 0.00000 -0.00002 0.30913 D68 -2.84763 0.00000 -0.00001 0.00000 -0.00002 -2.84765 D69 -0.01465 0.00000 0.00000 -0.00001 -0.00001 -0.01465 D70 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02658 0.00000 0.00000 0.00000 0.00000 -0.02657 D73 2.83219 0.00000 0.00000 0.00000 0.00000 2.83219 D74 -0.30739 0.00000 -0.00001 0.00000 0.00000 -0.30739 D75 -0.32080 0.00000 -0.00001 0.00000 -0.00001 -0.32081 D76 2.82281 0.00000 -0.00001 0.00000 -0.00001 2.82280 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D82 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10818 0.00000 0.00000 -0.00001 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.195524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992628 7.927625 6.675686 2 9 0 -2.010698 10.811519 2.836254 3 9 0 2.407154 9.474649 -0.004198 4 8 0 1.072925 8.393794 4.466363 5 7 0 1.118801 11.166255 5.086175 6 7 0 2.148012 10.902789 5.922802 7 7 0 2.708326 12.540763 4.467701 8 7 0 -0.510846 7.358513 6.485683 9 7 0 3.788365 4.283132 11.980817 10 6 0 3.072193 11.751563 5.513104 11 6 0 1.473284 12.138021 4.227301 12 6 0 -0.104776 10.395532 5.143718 13 6 0 -0.064922 9.168876 4.191178 14 6 0 -1.364993 8.318331 4.370703 15 6 0 -1.372423 7.102774 3.432546 16 6 0 -1.498524 7.858755 5.799092 17 6 0 -2.208934 7.236686 8.039749 18 6 0 -0.890529 7.008254 7.764941 19 6 0 2.997331 4.745882 11.270061 20 6 0 0.110090 6.430795 8.681511 21 6 0 -0.108071 6.400857 10.064234 22 6 0 0.832890 5.846129 10.916734 23 6 0 2.017510 5.318137 10.390654 24 6 0 2.251338 5.350695 9.011681 25 6 0 1.301004 5.904242 8.167966 26 6 0 0.060028 9.653236 2.749257 27 6 0 1.185281 9.327921 1.994021 28 6 0 1.309291 9.803250 0.698681 29 6 0 0.347727 10.603654 0.104559 30 6 0 -0.780534 10.934496 0.846697 31 6 0 -0.902830 10.458346 2.140729 32 1 0 4.040917 11.807691 5.989026 33 1 0 0.809290 12.516232 3.463406 34 1 0 0.910293 7.951760 5.318834 35 1 0 -2.220222 8.955213 4.134381 36 1 0 -2.757274 7.023184 8.945075 37 1 0 -1.011143 6.828700 10.485453 38 1 0 0.658498 5.828369 11.986344 39 1 0 3.170273 4.942118 8.607156 40 1 0 1.476049 5.926000 7.098851 41 1 0 1.959709 8.708920 2.426488 42 1 0 0.479576 10.958148 -0.910423 43 1 0 -1.564774 11.557518 0.433685 44 1 0 -0.944813 11.045865 4.897804 45 1 0 -0.212271 10.060380 6.175703 46 1 0 -0.492033 6.482617 3.613531 47 1 0 -2.267989 6.499894 3.599358 48 1 0 -1.364288 7.424929 2.388886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650499 4.243982 4.788981 0.000000 5 N 5.469836 3.870626 5.516637 2.841269 0.000000 6 N 5.987037 5.179767 6.102137 3.093878 1.352271 7 N 7.658793 5.284041 5.430437 4.457790 2.190519 8 N 2.553278 5.243199 7.423700 2.767271 4.371873 9 N 9.349257 12.644050 13.133932 8.985442 10.101487 10 C 7.263343 5.821082 6.005601 4.045659 2.083410 11 C 6.608055 3.979039 5.086378 3.773152 1.344490 12 C 4.095995 3.021585 5.801626 2.419244 1.447226 13 C 4.035461 2.884465 4.879123 1.403985 2.488320 14 C 2.848647 2.997908 5.891174 2.440961 3.846011 15 C 3.717983 3.810216 5.632247 2.952158 5.045053 16 C 1.733640 4.214208 7.179388 2.945298 4.277639 17 C 1.718208 6.316255 9.540536 4.987843 5.936238 18 C 2.539791 6.325469 8.793028 4.081114 5.338742 19 C 8.192153 11.532623 12.240035 7.956186 9.109913 20 C 3.986313 7.606281 9.485942 4.748462 6.030632 21 C 4.704673 8.678572 10.823487 6.058276 6.999665 22 C 6.078955 9.901274 11.615129 6.939416 7.898158 23 C 6.761057 10.172151 11.201847 6.741597 7.946425 24 C 6.292585 9.280164 9.915511 5.595447 7.107248 25 C 4.975566 7.967176 8.986414 4.466738 6.100771 26 C 5.264341 2.374256 3.622487 2.358095 2.978491 27 C 6.429133 3.622803 2.346781 2.645316 3.597959 28 C 7.599280 4.075310 1.344367 4.029624 4.598280 29 C 7.842117 3.614904 2.351111 4.943150 5.072235 30 C 6.921831 2.342384 3.607843 4.795046 4.651275 31 C 5.598003 1.354938 4.065017 3.684367 3.641947 32 H 8.062082 6.895968 6.635586 4.773067 3.124955 33 H 6.769684 3.354355 4.881463 4.250873 2.133451 34 H 4.132121 4.782637 5.735369 0.973935 3.229642 35 H 2.847943 2.274842 6.229789 3.357115 4.116272 36 H 2.454289 7.226794 10.619345 6.050443 6.861494 37 H 4.432634 8.681717 11.345421 6.559139 7.245913 38 H 6.777955 10.755488 12.654100 7.956334 8.735973 39 H 7.115137 9.726029 9.761230 5.784384 7.439471 40 H 4.914737 7.361754 7.994571 3.630772 5.624834 41 H 6.572042 4.511425 2.587428 2.246504 3.717466 42 H 8.876335 4.501172 2.595683 5.986469 6.034162 43 H 7.360535 2.554937 4.506250 5.764469 5.385195 44 H 4.132533 2.332599 6.142803 3.360192 2.075687 45 H 3.539634 3.866584 6.737629 2.711287 2.044940 46 H 4.209254 4.652945 5.517745 2.613238 5.167198 47 H 3.468042 4.386186 6.609973 3.937037 5.954485 48 H 4.613118 3.476633 4.914466 3.345836 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466347 6.425810 0.000000 9 N 9.121960 11.216143 7.624807 0.000000 10 C 1.319993 1.359450 5.751780 9.905638 0.000000 11 C 2.203584 1.321106 5.646305 11.277229 2.087858 12 C 2.437075 3.601743 3.345033 9.963127 3.473960 13 C 3.301825 4.374584 2.956521 9.969794 4.273084 14 C 4.629216 5.867731 2.474663 10.037617 5.725451 15 C 5.747604 6.877193 3.182666 10.375791 6.759776 16 C 4.751702 6.433614 1.302750 8.885381 6.010591 17 C 6.074928 8.066734 2.305095 7.760354 7.393129 18 C 5.271965 7.377819 1.379616 6.862357 6.578216 19 C 8.198904 10.349676 6.482547 1.159761 9.067950 20 C 5.635809 7.863761 2.463307 5.387725 6.864651 21 C 6.519875 8.772213 3.726306 4.831176 7.710831 22 C 7.227635 9.482901 4.871051 3.508571 8.311910 23 C 7.153116 9.366159 5.079815 2.595338 8.141979 24 C 6.354337 8.517844 4.247548 3.509688 7.340637 25 C 5.544696 7.727608 2.868411 4.832473 6.661574 26 C 3.999056 4.278358 4.421825 11.311950 4.595103 27 C 4.340781 4.331410 5.189456 11.487473 4.671020 28 C 5.404062 4.863825 6.540569 12.802504 5.484745 29 C 6.097742 5.325582 7.210190 13.886414 6.163828 30 C 5.860395 5.278627 6.682706 13.750786 6.106264 31 C 4.879472 4.774066 5.351752 12.528683 5.370860 32 H 2.099124 2.151191 6.384387 9.622075 1.080776 33 H 3.231718 2.148383 6.122008 12.214954 3.147493 34 H 3.256578 5.001630 1.932127 8.131675 4.376078 35 H 5.106171 6.103922 3.316631 10.931515 6.142485 36 H 6.946028 8.964560 3.347760 7.718096 8.253405 37 H 6.884493 9.092604 4.065607 5.634830 8.101387 38 H 8.045802 10.285330 5.828033 3.490538 9.100164 39 H 6.616674 8.665327 4.887766 3.492547 7.480062 40 H 5.157815 7.224717 2.525038 5.646186 6.244954 41 H 4.131916 4.405678 4.940071 10.687225 4.474650 42 H 7.034182 6.032928 8.284969 14.889191 6.972294 43 H 6.659119 5.958141 7.441041 14.659776 6.880379 44 H 3.261390 3.970533 4.038101 10.876884 4.124675 45 H 2.518838 4.195170 2.735932 9.114879 3.753244 46 H 5.642738 6.904567 3.002800 9.652513 6.638817 47 H 6.654693 7.874632 3.486495 10.575553 7.730459 48 H 6.076210 6.861444 4.185275 11.332513 6.939947 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344129 1.553578 0.000000 14 C 4.760926 2.549601 1.563919 0.000000 15 C 5.838098 3.921389 2.560051 1.535503 0.000000 16 C 5.441901 2.967707 2.521313 1.506431 2.487558 17 C 7.219180 4.774178 4.810576 3.917153 4.684442 18 C 6.664609 4.354523 4.256959 3.669097 4.360138 19 C 10.323125 8.892339 8.891054 8.910297 9.277733 20 C 7.366866 5.318015 5.262206 4.931707 5.495547 21 C 8.335798 6.337895 6.492810 6.137821 6.787529 22 C 9.205787 7.409723 7.555118 7.334370 7.902887 23 C 9.208362 7.603576 7.589349 7.528765 7.943037 24 C 8.340471 6.779586 6.571211 6.589643 6.879548 25 C 7.376891 5.594102 5.323385 5.230160 5.568473 26 C 3.218083 2.512291 1.526222 2.538059 3.003940 27 C 3.600992 3.567160 2.532944 3.629297 3.682728 28 C 4.234290 4.701993 3.806367 4.779176 4.685955 29 C 4.540722 5.063714 4.350784 5.133819 5.127433 30 C 4.237528 4.383095 3.849035 4.427701 4.660370 31 C 3.580643 3.107858 2.563038 3.125067 3.626178 32 H 3.131378 4.460438 5.201299 6.634641 7.614202 33 H 1.080494 2.855929 3.535348 4.813841 5.836638 34 H 4.362704 2.651990 1.924584 2.492038 3.080528 35 H 4.876565 2.751072 2.166610 1.092192 2.154731 36 H 8.143499 5.732259 5.869608 4.953861 5.684375 37 H 8.574715 6.486750 6.781568 6.303521 7.067470 38 H 10.033859 8.262148 8.511576 8.263922 8.883479 39 H 8.593249 7.243002 6.916129 7.065054 7.216725 40 H 6.843611 5.128183 4.620108 4.608422 4.789611 41 H 3.903622 3.806585 2.724852 3.871198 3.833400 42 H 5.364305 6.108243 5.433628 6.185577 6.095506 43 H 4.894722 5.066184 4.698289 5.102192 5.373538 44 H 2.736708 1.090445 2.190118 2.809596 4.228214 45 H 3.309676 1.090355 2.180557 2.760712 4.197415 46 H 6.018536 4.219283 2.780664 2.169151 1.091988 47 H 6.795580 4.715987 3.511014 2.171885 1.092396 48 H 5.800415 4.242635 2.824529 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613941 5.702600 0.000000 20 C 3.596533 2.537557 1.474720 4.227964 0.000000 21 C 4.717018 3.034926 2.503581 3.719742 1.400147 22 C 5.972973 4.411732 3.775514 2.453608 2.420845 23 C 6.316619 5.202924 4.267031 1.435577 2.792387 24 C 5.538281 4.939195 3.764730 2.454095 2.420862 25 C 4.155604 3.756530 2.486783 3.720526 1.399737 26 C 3.866619 6.243172 5.749485 10.262260 6.751168 27 C 4.882605 7.241877 6.556933 10.503501 7.366947 28 C 6.138329 8.535598 7.910957 11.839786 8.748550 29 C 6.585652 8.991119 8.552288 12.884189 9.541139 30 C 5.873833 8.213045 7.955475 12.697154 9.080796 31 C 4.527289 6.847148 6.598110 11.453742 7.747839 32 H 6.805555 8.010005 7.106872 8.879614 7.184142 33 H 5.698554 7.610925 7.192385 11.229858 8.046741 34 H 2.457986 4.200510 3.180661 7.074636 3.776408 35 H 2.119984 4.266773 4.328937 9.790774 5.699073 36 H 3.489963 1.079758 2.208546 6.611138 2.939757 37 H 4.822918 2.753657 2.729098 4.584932 2.160949 38 H 6.859832 5.077513 4.648855 2.674880 3.403760 39 H 6.179779 5.875616 4.633396 2.675720 3.403881 40 H 3.777962 4.022721 2.686195 4.594124 2.150692 41 H 4.904754 7.145190 6.286112 9.746338 6.909143 42 H 7.650929 10.058973 9.630202 13.903076 10.613136 43 H 6.517118 8.771359 8.654347 13.588165 9.854700 44 H 3.358063 5.097025 4.952346 9.789584 6.060375 45 H 2.577487 3.928686 3.507305 8.031059 4.422316 46 H 2.771905 4.807054 4.203486 8.591528 5.103887 47 H 2.697667 4.501491 4.416776 9.467832 5.611445 48 H 3.440310 5.716740 5.412951 10.250672 6.539054 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007191 9.044283 9.000876 7.907696 6.705027 27 C 8.681521 9.584460 9.342079 8.136484 7.060636 28 C 10.064729 10.967879 10.702905 9.477271 8.425708 29 C 10.819721 11.822544 11.684546 10.514473 9.381457 30 C 10.294128 11.397379 11.421894 10.345920 9.123444 31 C 8.937382 10.064965 10.149453 9.123972 7.869202 32 H 7.940735 8.373408 8.098322 7.350635 6.863353 33 H 9.044904 10.002145 10.062760 9.176479 8.129764 34 H 5.095212 5.981317 5.821105 4.711800 3.530232 35 H 6.793311 8.061526 8.386158 7.534949 6.162570 36 H 2.942463 4.261710 5.272139 5.280896 4.280836 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142655 1.083569 41 H 8.242453 9.030479 8.656136 7.397803 6.423759 42 H 11.897787 12.889500 12.723574 11.533899 10.422757 43 H 11.020917 12.176332 12.284294 11.254749 9.999566 44 H 6.997731 8.150153 8.470752 7.718441 6.494147 45 H 5.340753 6.428814 6.725073 6.024390 4.851041 46 H 6.462637 7.449651 7.320056 6.160143 4.928730 47 H 6.816867 7.974136 8.116881 7.144104 5.827924 48 H 7.844601 8.946753 8.938872 7.825383 6.543244 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442930 2.786012 2.380965 1.390395 0.000000 31 C 1.394849 2.378989 2.720686 2.393949 1.384267 32 H 5.566440 5.501271 6.282302 7.050979 7.102985 33 H 3.044363 3.530692 3.905634 3.892666 3.446243 34 H 3.196983 3.608854 4.993299 5.876877 5.635213 35 H 2.757779 4.039494 4.998066 5.054818 4.098675 36 H 7.296748 8.317014 9.605662 10.030729 9.208127 37 H 8.305067 9.120023 10.488721 11.129230 10.479330 38 H 10.015565 10.600513 11.984763 12.809244 12.338358 39 H 8.135309 8.179794 9.467727 10.597826 10.570819 40 H 5.900540 6.141409 7.484855 8.489621 8.322657 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750522 3.990061 4.925212 4.984115 4.055965 45 H 3.461277 4.469464 5.690258 6.121072 5.430037 46 H 3.332352 3.678581 4.771554 5.477320 5.249556 47 H 4.010723 4.743408 5.667717 5.991363 5.427279 48 H 2.669063 3.205870 3.957426 4.272404 3.877651 31 32 33 34 35 31 C 0.000000 32 H 6.408647 0.000000 33 H 2.985921 4.162235 0.000000 34 H 4.435171 5.011803 4.928206 0.000000 35 H 2.823045 7.125883 4.723241 3.494277 0.000000 36 H 7.844644 8.822989 8.540647 5.240508 5.211903 37 H 9.100576 8.398304 9.217979 5.625578 6.805883 38 H 10.991386 9.119258 10.834699 7.001990 8.928465 39 H 9.425159 7.399238 9.455137 4.997851 8.072676 40 H 7.126303 6.511877 7.555936 2.755402 5.623756 41 H 3.366938 5.159989 4.110265 3.168632 4.522099 42 H 3.386794 7.810715 4.654753 6.930190 6.062237 43 H 2.135497 7.896086 3.966677 6.556839 4.571297 44 H 2.819291 5.160295 2.701176 3.632103 2.565212 45 H 4.112939 4.601907 3.798861 2.537844 3.069244 46 H 4.259615 7.385596 6.174179 2.651973 3.061316 47 H 4.434027 8.584026 6.759027 3.894353 2.513388 48 H 3.078334 7.834912 5.639184 3.746447 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726986 2.457851 0.000000 39 H 6.291331 4.956958 4.302716 0.000000 40 H 4.746934 4.297681 4.956360 2.472530 0.000000 41 H 8.220925 8.792503 10.068841 7.338591 5.459811 42 H 11.094683 12.212313 13.880679 11.576562 9.511253 43 H 9.717305 11.122332 13.085488 11.532121 9.240402 44 H 5.987269 7.000765 8.946523 8.243116 6.076035 45 H 4.834359 5.445723 7.240974 6.599256 4.560232 46 H 5.817980 6.900185 8.476777 6.381372 4.041116 47 H 5.393508 7.007573 8.908243 7.555092 5.156901 48 H 6.714569 8.126168 9.937397 8.086624 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472690 5.980976 4.535912 0.000000 45 H 4.538782 7.176198 6.086169 1.772237 0.000000 46 H 3.518030 6.437435 6.084145 4.762101 4.409465 47 H 4.912112 6.911097 6.007957 4.909440 4.851864 48 H 3.563565 5.173868 4.576166 4.425134 4.755284 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729803 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122074068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697529192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000014 0.000009 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3245 385. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3673 3672. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 0.000001205 0.000000945 2 9 0.000000330 0.000001626 0.000001451 3 9 -0.000001598 -0.000000088 -0.000000366 4 8 -0.000000561 0.000000531 -0.000000589 5 7 0.000002080 -0.000000914 -0.000000306 6 7 0.000000575 -0.000001620 0.000000681 7 7 0.000001966 -0.000001628 0.000000073 8 7 -0.000000230 0.000001261 -0.000000142 9 7 0.000000929 -0.000004093 -0.000000747 10 6 0.000001631 -0.000000760 -0.000001401 11 6 0.000001663 0.000000281 0.000000484 12 6 0.000001462 0.000000569 0.000000436 13 6 0.000000039 0.000000140 0.000000144 14 6 0.000000145 0.000001473 0.000000712 15 6 -0.000001582 0.000001534 0.000000164 16 6 -0.000001238 0.000000901 -0.000000022 17 6 -0.000000026 0.000001161 0.000001433 18 6 -0.000000578 -0.000000416 0.000000271 19 6 -0.000001448 -0.000000863 -0.000003026 20 6 0.000000391 -0.000000617 -0.000000368 21 6 0.000000538 -0.000000571 0.000000585 22 6 0.000000424 -0.000001321 -0.000001154 23 6 -0.000000010 -0.000002165 -0.000001474 24 6 -0.000000824 -0.000001541 -0.000000412 25 6 -0.000000473 -0.000001123 -0.000000768 26 6 -0.000000188 0.000000667 0.000000332 27 6 -0.000001049 0.000000125 0.000000378 28 6 -0.000000573 0.000000191 -0.000000527 29 6 -0.000000806 0.000000874 0.000000170 30 6 -0.000000273 0.000001230 0.000001325 31 6 0.000000370 0.000001304 0.000000239 32 1 0.000002007 -0.000002328 -0.000000725 33 1 0.000001495 0.000000242 0.000000422 34 1 -0.000000262 -0.000000772 -0.000000147 35 1 -0.000000366 0.000001535 0.000000937 36 1 0.000000498 0.000001191 0.000000559 37 1 0.000000697 -0.000000104 0.000000119 38 1 0.000000604 -0.000001398 -0.000000489 39 1 -0.000000828 -0.000002069 -0.000001615 40 1 -0.000000813 -0.000000801 -0.000001009 41 1 -0.000000868 -0.000000389 -0.000000498 42 1 -0.000000746 0.000001012 0.000000405 43 1 0.000000034 0.000001916 0.000001183 44 1 0.000001063 0.000000862 0.000001023 45 1 0.000001013 -0.000000012 0.000000479 46 1 -0.000001701 0.000000827 -0.000000096 47 1 -0.000001770 0.000001630 0.000000600 48 1 -0.000001602 0.000001304 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001858 RMS 0.000000265 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 9.05D-11 DEPred=-2.20D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00001 0.00198 0.00329 0.00419 0.00533 Eigenvalues --- 0.00601 0.00804 0.00867 0.01167 0.01261 Eigenvalues --- 0.01454 0.01573 0.01809 0.01873 0.01925 Eigenvalues --- 0.01993 0.02077 0.02111 0.02143 0.02162 Eigenvalues --- 0.02179 0.02206 0.02228 0.02246 0.02265 Eigenvalues --- 0.02292 0.02437 0.02443 0.02502 0.02712 Eigenvalues --- 0.02921 0.03384 0.03413 0.03983 0.04423 Eigenvalues --- 0.04624 0.04684 0.04954 0.05237 0.05273 Eigenvalues --- 0.05526 0.05630 0.06058 0.06604 0.07136 Eigenvalues --- 0.07647 0.08091 0.08609 0.09158 0.10010 Eigenvalues --- 0.11761 0.12157 0.13391 0.13733 0.14091 Eigenvalues --- 0.14470 0.14813 0.15014 0.15443 0.15690 Eigenvalues --- 0.15855 0.15899 0.16000 0.16208 0.16699 Eigenvalues --- 0.17417 0.17834 0.19526 0.19998 0.20482 Eigenvalues --- 0.21393 0.21807 0.21926 0.22444 0.22714 Eigenvalues --- 0.22816 0.22956 0.23557 0.24471 0.24734 Eigenvalues --- 0.24895 0.25190 0.26004 0.27120 0.27205 Eigenvalues --- 0.28513 0.29010 0.29435 0.30205 0.31189 Eigenvalues --- 0.31579 0.32840 0.33560 0.34139 0.34509 Eigenvalues --- 0.34552 0.34636 0.34937 0.35039 0.35277 Eigenvalues --- 0.35403 0.35501 0.35550 0.35587 0.35694 Eigenvalues --- 0.35900 0.36019 0.36371 0.36610 0.37251 Eigenvalues --- 0.37980 0.38183 0.38849 0.39896 0.41185 Eigenvalues --- 0.41789 0.42239 0.43400 0.43887 0.44041 Eigenvalues --- 0.44561 0.45610 0.46156 0.46903 0.47228 Eigenvalues --- 0.48093 0.48384 0.48598 0.49691 0.50277 Eigenvalues --- 0.50887 0.52438 0.52664 0.54353 0.59284 Eigenvalues --- 0.60418 0.64863 1.27482 Eigenvalue 1 is 5.02D-06 Eigenvector: D7 D5 D6 D65 D67 1 -0.33323 -0.32816 -0.29840 0.28990 0.27911 D63 D16 D66 D68 D15 1 0.25800 0.19631 0.17423 0.16344 0.16274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-3.62135355D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07810 0.48144 0.04456 0.10956 0.28635 Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.485827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992628 7.927635 6.675691 2 9 0 -2.010695 10.811512 2.836258 3 9 0 2.407155 9.474644 -0.004195 4 8 0 1.072931 8.393804 4.466371 5 7 0 1.118801 11.166266 5.086167 6 7 0 2.148015 10.902806 5.922792 7 7 0 2.708316 12.540782 4.467687 8 7 0 -0.510849 7.358520 6.485688 9 7 0 3.788346 4.283091 11.980809 10 6 0 3.072191 11.751584 5.513087 11 6 0 1.473274 12.138035 4.227293 12 6 0 -0.104772 10.395538 5.143721 13 6 0 -0.064917 9.168882 4.191184 14 6 0 -1.364988 8.318334 4.370706 15 6 0 -1.372409 7.102775 3.432552 16 6 0 -1.498526 7.858760 5.799094 17 6 0 -2.208933 7.236702 8.039757 18 6 0 -0.890531 7.008261 7.764946 19 6 0 2.997321 4.745858 11.270052 20 6 0 0.110089 6.430797 8.681514 21 6 0 -0.108074 6.400851 10.064237 22 6 0 0.832883 5.846112 10.916732 23 6 0 2.017503 5.318121 10.390649 24 6 0 2.251334 5.350692 9.011678 25 6 0 1.301002 5.904246 8.167965 26 6 0 0.060033 9.653238 2.749262 27 6 0 1.185287 9.327924 1.994027 28 6 0 1.309291 9.803243 0.698683 29 6 0 0.347722 10.603638 0.104557 30 6 0 -0.780538 10.934481 0.846696 31 6 0 -0.902828 10.458340 2.140731 32 1 0 4.040917 11.807713 5.989003 33 1 0 0.809274 12.516245 3.463402 34 1 0 0.910296 7.951756 5.318835 35 1 0 -2.220219 8.955211 4.134378 36 1 0 -2.757274 7.023206 8.945085 37 1 0 -1.011145 6.828694 10.485458 38 1 0 0.658489 5.828342 11.986342 39 1 0 3.170269 4.942117 8.607151 40 1 0 1.476049 5.926014 7.098850 41 1 0 1.959718 8.708929 2.426497 42 1 0 0.479568 10.958125 -0.910428 43 1 0 -1.564781 11.557497 0.433681 44 1 0 -0.944816 11.045867 4.897814 45 1 0 -0.212259 10.060384 6.175706 46 1 0 -0.492009 6.482630 3.613533 47 1 0 -2.267964 6.499882 3.599373 48 1 0 -1.364284 7.424923 2.388889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901243 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650503 4.243976 4.788980 0.000000 5 N 5.469841 3.870618 5.516632 2.841267 0.000000 6 N 5.987045 5.179758 6.102129 3.093874 1.352270 7 N 7.658796 5.284032 5.430435 4.457792 2.190518 8 N 2.553277 5.243188 7.423699 2.767275 4.371880 9 N 9.349256 12.644049 13.133935 8.985445 10.101517 10 C 7.263351 5.821072 6.005592 4.045657 2.083409 11 C 6.608056 3.979030 5.086382 3.773156 1.344490 12 C 4.095997 3.021582 5.801626 2.419242 1.447226 13 C 4.035463 2.884460 4.879123 1.403985 2.488318 14 C 2.848652 2.997900 5.891169 2.440962 3.846012 15 C 3.717991 3.810211 5.632237 2.952156 5.045050 16 C 1.733639 4.214197 7.179387 2.945304 4.277646 17 C 1.718209 6.316246 9.540536 4.987846 5.936243 18 C 2.539791 6.325460 8.793028 4.081116 5.338752 19 C 8.192152 11.532617 12.240031 7.956184 9.109934 20 C 3.986314 7.606274 9.485940 4.748462 6.030645 21 C 4.704675 8.678570 10.823488 6.058278 6.999684 22 C 6.078956 9.901272 11.615129 6.939417 7.898181 23 C 6.761057 10.172146 11.201844 6.741596 7.946445 24 C 6.292584 9.280154 9.915505 5.595443 7.107262 25 C 4.975565 7.967164 8.986408 4.466734 6.100781 26 C 5.264341 2.374254 3.622486 2.358093 2.978484 27 C 6.429134 3.622801 2.346781 2.645315 3.597951 28 C 7.599279 4.075309 1.344366 4.029623 4.598276 29 C 7.842113 3.614904 2.351110 4.943148 5.072234 30 C 6.921824 2.342385 3.607843 4.795043 4.651272 31 C 5.597999 1.354939 4.065016 3.684364 3.641941 32 H 8.062090 6.895957 6.635572 4.773062 3.124953 33 H 6.769682 3.354348 4.881474 4.250880 2.133452 34 H 4.132125 4.782633 5.735366 0.973935 3.229656 35 H 2.847947 2.274833 6.229782 3.357117 4.116275 36 H 2.454288 7.226784 10.619345 6.050445 6.861497 37 H 4.432637 8.681716 11.345424 6.559142 7.245932 38 H 6.777957 10.755489 12.654103 7.956338 8.736001 39 H 7.115136 9.726016 9.761221 5.784378 7.439481 40 H 4.914736 7.361737 7.994560 3.630763 5.624834 41 H 6.572047 4.511423 2.587428 2.246504 3.717458 42 H 8.876329 4.501173 2.595683 5.986468 6.034161 43 H 7.360525 2.554938 4.506250 5.764466 5.385192 44 H 4.132524 2.332602 6.142813 3.360192 2.075689 45 H 3.539641 3.866584 6.737625 2.711278 2.044942 46 H 4.209270 4.652933 5.517722 2.613227 5.167185 47 H 3.468047 4.386193 6.609966 3.937031 5.954484 48 H 4.613122 3.476632 4.914464 3.345845 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466359 6.425821 0.000000 9 N 9.121999 11.216190 7.624808 0.000000 10 C 1.319994 1.359449 5.751794 9.905689 0.000000 11 C 2.203585 1.321106 5.646313 11.277266 2.087857 12 C 2.437073 3.601743 3.345034 9.963140 3.473959 13 C 3.301822 4.374584 2.956520 9.969797 4.273082 14 C 4.629218 5.867731 2.474660 10.037615 5.725452 15 C 5.747601 6.877189 3.182661 10.375775 6.759772 16 C 4.751713 6.433622 1.302750 8.885383 6.010602 17 C 6.074937 8.066739 2.305095 7.760352 7.393138 18 C 5.271979 7.377831 1.379617 6.862357 6.578232 19 C 8.198933 10.349712 6.482546 1.159763 9.067990 20 C 5.635827 7.863780 2.463308 5.387724 6.864674 21 C 6.519900 8.772238 3.726308 4.831174 7.710861 22 C 7.227665 9.482933 4.871052 3.508568 8.311947 23 C 7.153145 9.366191 5.079815 2.595338 8.142016 24 C 6.354358 8.517869 4.247548 3.509689 7.340665 25 C 5.544712 7.727626 2.868410 4.832473 6.661595 26 C 3.999048 4.278352 4.421822 11.311952 4.595093 27 C 4.340771 4.331404 5.189455 11.487475 4.671009 28 C 5.404056 4.863823 6.540566 12.802506 5.484737 29 C 6.097739 5.325583 7.210184 13.886417 6.163823 30 C 5.860391 5.278624 6.682698 13.750788 6.106258 31 C 4.879465 4.774060 5.351745 12.528685 5.370852 32 H 2.099123 2.151191 6.384401 9.622134 1.080776 33 H 3.231720 2.148382 6.122014 12.214987 3.147492 34 H 3.256594 5.001648 1.932130 8.131677 4.376096 35 H 5.106175 6.103922 3.316629 10.931516 6.142487 36 H 6.946035 8.964563 3.347760 7.718095 8.253412 37 H 6.884518 9.092628 4.065608 5.634827 8.101416 38 H 8.045837 10.285368 5.828035 3.490535 9.100207 39 H 6.616691 8.665349 4.887765 3.492550 7.480086 40 H 5.157820 7.224725 2.525036 5.646188 6.244964 41 H 4.131904 4.405672 4.940074 10.687226 4.474638 42 H 7.034179 6.032929 8.284963 14.889194 6.972290 43 H 6.659115 5.958138 7.441032 14.659779 6.880374 44 H 3.261388 3.970535 4.038093 10.876892 4.124675 45 H 2.518835 4.195170 2.735930 9.114888 3.753242 46 H 5.642726 6.904553 3.002800 9.652498 6.638802 47 H 6.654689 7.874630 3.486478 10.575515 7.730455 48 H 6.076214 6.861448 4.185274 11.332503 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344131 1.553577 0.000000 14 C 4.760926 2.549603 1.563919 0.000000 15 C 5.838097 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967711 2.521315 1.506431 2.487558 17 C 7.219183 4.774177 4.810576 3.917156 4.684448 18 C 6.664619 4.354525 4.256958 3.669096 4.360135 19 C 10.323152 8.892345 8.891053 8.910292 9.277715 20 C 7.366880 5.318018 5.262205 4.931705 5.495539 21 C 8.335818 6.337903 6.492812 6.137823 6.787524 22 C 9.205813 7.409732 7.555120 7.334370 7.902877 23 C 9.208386 7.603583 7.589348 7.528761 7.943023 24 C 8.340489 6.779588 6.571207 6.589637 6.879532 25 C 7.376904 5.594101 5.323380 5.230153 5.568459 26 C 3.218081 2.512290 1.526221 2.538056 3.003937 27 C 3.600992 3.567159 2.532944 3.629294 3.682723 28 C 4.234293 4.701995 3.806367 4.779171 4.685946 29 C 4.540726 5.063717 4.350783 5.133811 5.127420 30 C 4.237528 4.383097 3.849033 4.427691 4.660358 31 C 3.580640 3.107859 2.563036 3.125061 3.626172 32 H 3.131378 4.460435 5.201294 6.634641 7.614196 33 H 1.080494 2.855932 3.535352 4.813841 5.836639 34 H 4.362722 2.652000 1.924586 2.492037 3.080515 35 H 4.876566 2.751078 2.166612 1.092192 2.154731 36 H 8.143499 5.732256 5.869607 4.953863 5.684382 37 H 8.574734 6.486759 6.781571 6.303525 7.067468 38 H 10.033889 8.262161 8.511581 8.263923 8.883470 39 H 8.593264 7.243000 6.916122 7.065046 7.216706 40 H 6.843615 5.128175 4.620097 4.608412 4.789595 41 H 3.903622 3.806583 2.724853 3.871199 3.833399 42 H 5.364310 6.108247 5.433627 6.185568 6.095492 43 H 4.894721 5.066186 4.698287 5.102181 5.373526 44 H 2.736711 1.090445 2.190120 2.809595 4.228216 45 H 3.309678 1.090355 2.180554 2.760715 4.197415 46 H 6.018525 4.219275 2.780654 2.169150 1.091988 47 H 6.795581 4.715989 3.511014 2.171886 1.092396 48 H 5.800421 4.242643 2.824537 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613939 5.702598 0.000000 20 C 3.596535 2.537558 1.474721 4.227962 0.000000 21 C 4.717022 3.034926 2.503582 3.719740 1.400148 22 C 5.972975 4.411731 3.775513 2.453606 2.420844 23 C 6.316620 5.202923 4.267031 1.435576 2.792386 24 C 5.538281 4.939196 3.764730 2.454093 2.420861 25 C 4.155603 3.756531 2.486783 3.720524 1.399736 26 C 3.866618 6.243171 5.749483 10.262256 6.751166 27 C 4.882605 7.241878 6.556932 10.503496 7.366945 28 C 6.138327 8.535597 7.910956 11.839782 8.748547 29 C 6.585647 8.991114 8.552284 12.884185 9.541135 30 C 5.873825 8.213039 7.955469 12.697150 9.080790 31 C 4.527283 6.847143 6.598105 11.453738 7.747835 32 H 6.805566 8.010016 7.106890 8.879660 7.184166 33 H 5.698558 7.610924 7.192392 11.229881 8.046752 34 H 2.457992 4.200514 3.180664 7.074634 3.776408 35 H 2.119983 4.266777 4.328939 9.790772 5.699074 36 H 3.489964 1.079757 2.208547 6.611138 2.939760 37 H 4.822922 2.753656 2.729098 4.584931 2.160949 38 H 6.859835 5.077511 4.648855 2.674879 3.403760 39 H 6.179777 5.875618 4.633396 2.675719 3.403881 40 H 3.777959 4.022723 2.686195 4.594122 2.150692 41 H 4.904759 7.145194 6.286114 9.746334 6.909142 42 H 7.650922 10.058968 9.630198 13.903073 10.613132 43 H 6.517108 8.771350 8.654340 13.588161 9.854693 44 H 3.358058 5.097013 4.952338 9.789585 6.060370 45 H 2.577493 3.928687 3.507306 8.031062 4.422317 46 H 2.771911 4.807069 4.203491 8.591512 5.103884 47 H 2.697658 4.501489 4.416761 9.467795 5.611423 48 H 3.440310 5.716744 5.412951 10.250661 6.539051 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386148 0.000000 26 C 8.007192 9.044283 9.000873 7.907690 6.705020 27 C 8.681522 9.584459 9.342075 8.136477 7.060629 28 C 10.064730 10.967879 10.702902 9.477265 8.425701 29 C 10.819722 11.822544 11.684543 10.514466 9.381449 30 C 10.294128 11.397379 11.421890 10.345912 9.123435 31 C 8.937382 10.064965 10.149450 9.123964 7.869193 32 H 7.940769 8.373450 8.098364 7.350666 6.863376 33 H 9.044920 10.002167 10.062781 9.176495 8.129775 34 H 5.095216 5.981319 5.821103 4.711795 3.530226 35 H 6.793316 8.061529 8.386158 7.534946 6.162566 36 H 2.942463 4.261710 5.272140 5.280899 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156644 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242454 9.030480 8.656133 7.397798 6.423754 42 H 11.897787 12.889500 12.723570 11.533892 10.422748 43 H 11.020916 12.176332 12.284290 11.254741 9.999555 44 H 6.997731 8.150156 8.470753 7.718438 6.494140 45 H 5.340760 6.428821 6.725076 6.024387 4.851035 46 H 6.462636 7.449644 7.320043 6.160129 4.928719 47 H 6.816847 7.974109 8.116848 7.144071 5.827893 48 H 7.844600 8.946747 8.938862 7.825373 6.543235 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566428 5.501256 6.282290 7.050971 7.102977 33 H 3.044367 3.530700 3.905645 3.892677 3.446249 34 H 3.196981 3.608851 4.993296 5.876875 5.635210 35 H 2.757777 4.039491 4.998060 5.054808 4.098663 36 H 7.296746 8.317014 9.605660 10.030724 9.208119 37 H 8.305070 9.120025 10.488724 11.129232 10.479331 38 H 10.015568 10.600516 11.984766 12.809248 12.338361 39 H 8.135299 8.179784 9.467717 10.597816 10.570808 40 H 5.900527 6.141397 7.484842 8.489607 8.322642 41 H 2.145857 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750530 3.990069 4.925223 4.984128 4.055977 45 H 3.461275 4.469460 5.690256 6.121074 5.430040 46 H 3.332337 3.678562 4.771531 5.477295 5.249535 47 H 4.010725 4.743406 5.667712 5.991358 5.427278 48 H 2.669069 3.205876 3.957425 4.272395 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408637 0.000000 33 H 2.985921 4.162234 0.000000 34 H 4.435169 5.011818 4.928224 0.000000 35 H 2.823038 7.125884 4.723240 3.494279 0.000000 36 H 7.844638 8.822999 8.540643 5.240512 5.211907 37 H 9.100578 8.398336 9.217994 5.625584 6.805891 38 H 10.991389 9.119307 10.834725 7.001996 8.928472 39 H 9.425149 7.399266 9.455150 4.997843 8.072670 40 H 7.126288 6.511889 7.555939 2.755388 5.623747 41 H 3.366938 5.159971 4.110273 3.168630 4.522100 42 H 3.386794 7.810708 4.654765 6.930187 6.062225 43 H 2.135497 7.896079 3.966679 6.556836 4.571284 44 H 2.819301 5.160294 2.701181 3.632110 2.565216 45 H 4.112940 4.601904 3.798864 2.537848 3.069256 46 H 4.259599 7.385579 6.174170 2.651951 3.061315 47 H 4.434030 8.584019 6.759032 3.894333 2.513395 48 H 3.078334 7.834913 5.639192 3.746445 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726984 2.457852 0.000000 39 H 6.291335 4.956958 4.302716 0.000000 40 H 4.746939 4.297682 4.956361 2.472531 0.000000 41 H 8.220928 8.792506 10.068843 7.338583 5.459802 42 H 11.094677 12.212315 13.880683 11.576552 9.511239 43 H 9.717295 11.122333 13.085492 11.532110 9.240386 44 H 5.987254 7.000765 8.946529 8.243111 6.076022 45 H 4.834358 5.445732 7.240986 6.599249 4.560219 46 H 5.817997 6.900189 8.476772 6.381354 4.041102 47 H 5.393508 7.007559 8.908218 7.555055 5.156869 48 H 6.714574 8.126169 9.937393 8.086611 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472696 5.980990 4.535924 0.000000 45 H 4.538775 7.176200 6.086173 1.772237 0.000000 46 H 3.518015 6.437410 6.084124 4.762095 4.409457 47 H 4.912110 6.911091 6.007956 4.909446 4.851865 48 H 3.563576 5.173857 4.576156 4.425143 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5123825694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4699280651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000023 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3641 3536. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000024 0.000001718 0.000001061 2 9 0.000000293 0.000001861 0.000001053 3 9 -0.000001304 -0.000000211 -0.000000572 4 8 -0.000000397 -0.000000384 -0.000000394 5 7 0.000000979 -0.000000605 0.000000608 6 7 0.000001797 -0.000000497 -0.000000748 7 7 0.000002014 -0.000001078 -0.000000235 8 7 -0.000000099 -0.000000062 0.000000285 9 7 -0.000000383 -0.000002546 -0.000002373 10 6 0.000001879 -0.000002052 0.000000203 11 6 0.000001235 -0.000000486 0.000000155 12 6 0.000000857 0.000000328 0.000000533 13 6 -0.000000004 0.000000594 0.000000250 14 6 -0.000000729 0.000000975 0.000000367 15 6 -0.000001485 0.000001143 0.000000419 16 6 0.000000014 0.000001142 0.000000737 17 6 0.000000231 0.000000852 0.000000343 18 6 0.000000033 0.000000596 -0.000000030 19 6 0.000000061 -0.000003182 -0.000000892 20 6 -0.000000303 -0.000000313 -0.000000196 21 6 0.000000315 -0.000000641 -0.000000663 22 6 0.000000574 -0.000001248 -0.000000416 23 6 -0.000000144 -0.000001470 -0.000001034 24 6 -0.000000581 -0.000001683 -0.000001430 25 6 -0.000000447 -0.000000933 -0.000000785 26 6 -0.000000139 0.000000439 0.000000144 27 6 -0.000000818 0.000000118 -0.000000282 28 6 -0.000000970 0.000000257 0.000000047 29 6 -0.000000602 0.000000987 0.000000481 30 6 -0.000000163 0.000001529 0.000000574 31 6 -0.000000164 0.000001182 0.000000936 32 1 0.000002011 -0.000002037 -0.000000691 33 1 0.000001609 0.000000069 0.000000550 34 1 -0.000000522 -0.000000164 -0.000000157 35 1 -0.000000126 0.000001633 0.000000930 36 1 0.000000279 0.000000987 0.000000847 37 1 0.000000764 -0.000000152 0.000000210 38 1 0.000000789 -0.000001253 -0.000000633 39 1 -0.000000946 -0.000002136 -0.000001560 40 1 -0.000000944 -0.000001014 -0.000000773 41 1 -0.000000959 -0.000000431 -0.000000494 42 1 -0.000000821 0.000001034 0.000000366 43 1 -0.000000028 0.000001954 0.000001163 44 1 0.000001335 0.000000769 0.000000767 45 1 0.000001223 0.000000272 0.000000468 46 1 -0.000001762 0.000000749 -0.000000043 47 1 -0.000001750 0.000001843 0.000000456 48 1 -0.000001678 0.000001546 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000649 RMS 0.000000129 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 7.50D-11 DEPred=-6.49D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00006 0.00248 0.00359 0.00393 0.00548 Eigenvalues --- 0.00677 0.00772 0.00864 0.00948 0.01300 Eigenvalues --- 0.01436 0.01731 0.01837 0.01925 0.01955 Eigenvalues --- 0.02015 0.02089 0.02132 0.02172 0.02175 Eigenvalues --- 0.02190 0.02215 0.02242 0.02244 0.02272 Eigenvalues --- 0.02357 0.02433 0.02465 0.02531 0.02880 Eigenvalues --- 0.02918 0.03333 0.03558 0.04263 0.04331 Eigenvalues --- 0.04747 0.04866 0.05121 0.05248 0.05335 Eigenvalues --- 0.05501 0.05616 0.06030 0.06738 0.06934 Eigenvalues --- 0.07132 0.07977 0.08503 0.09088 0.10843 Eigenvalues --- 0.11383 0.12584 0.13336 0.13748 0.14162 Eigenvalues --- 0.14391 0.14858 0.15236 0.15509 0.15808 Eigenvalues --- 0.15906 0.15921 0.16030 0.16218 0.17022 Eigenvalues --- 0.17593 0.18019 0.19330 0.19817 0.20407 Eigenvalues --- 0.21390 0.21754 0.21887 0.22197 0.22646 Eigenvalues --- 0.22916 0.23156 0.23554 0.24360 0.24731 Eigenvalues --- 0.24900 0.25286 0.26015 0.27354 0.27786 Eigenvalues --- 0.28103 0.28591 0.29912 0.30341 0.30726 Eigenvalues --- 0.32146 0.33070 0.33676 0.34176 0.34498 Eigenvalues --- 0.34678 0.34836 0.35074 0.35272 0.35395 Eigenvalues --- 0.35452 0.35479 0.35544 0.35594 0.35688 Eigenvalues --- 0.35898 0.36131 0.36400 0.36892 0.37395 Eigenvalues --- 0.38260 0.38921 0.39326 0.40023 0.41319 Eigenvalues --- 0.41777 0.43071 0.43462 0.43603 0.43902 Eigenvalues --- 0.44899 0.45743 0.46261 0.46904 0.47471 Eigenvalues --- 0.48194 0.48332 0.48969 0.49689 0.50124 Eigenvalues --- 0.50905 0.52703 0.53497 0.54480 0.59865 Eigenvalues --- 0.60596 0.64973 1.26082 Eigenvalue 1 is 5.71D-05 Eigenvector: D58 D73 A85 D16 D55 1 0.19669 0.19315 -0.18989 -0.18434 0.18344 A84 D59 D57 D56 D65 1 0.17998 0.17731 0.16748 0.16406 -0.15670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-9.70874241D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44014 0.25302 0.30935 0.00144 -0.00394 Iteration 1 RMS(Cart)= 0.00008116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.00002 -0.00002 3.27608 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56045 R4 2.54048 0.00000 0.00000 -0.00002 -0.00002 2.54046 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 0.00002 0.00002 2.54074 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49653 0.00000 0.00000 0.00002 0.00002 2.49655 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.93584 0.00000 0.00000 0.00001 0.00001 2.93585 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00002 0.00002 2.95539 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78682 R32 2.71284 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64512 R35 2.61840 0.00000 0.00000 -0.00001 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00002 -0.00002 2.64483 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 -0.00001 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61729 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86167 0.00000 0.00000 -0.00001 -0.00002 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 -0.00001 -0.00001 2.11193 A5 2.25651 0.00000 0.00000 0.00002 0.00002 2.25653 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14433 0.00000 0.00000 0.00002 0.00002 2.14435 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00001 0.00001 1.90154 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A18 1.93092 0.00000 0.00000 0.00001 0.00001 1.93093 A19 1.91785 0.00000 0.00000 -0.00004 -0.00004 1.91782 A20 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A21 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2.14566 0.00000 0.00000 0.00003 0.00003 2.14569 A41 2.15276 0.00000 0.00000 -0.00003 -0.00003 2.15274 A42 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92597 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24690 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00001 0.00001 2.08174 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07927 0.00000 0.00000 -0.00002 -0.00002 2.07925 A51 2.10638 0.00000 0.00000 0.00001 0.00001 2.10640 A52 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00001 0.00001 2.08813 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09547 0.00000 0.00000 -0.00001 -0.00001 2.09546 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00002 0.00002 2.09325 A59 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09805 A60 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A61 2.09526 0.00000 0.00000 -0.00002 -0.00002 2.09524 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10623 A64 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 0.00001 0.00001 2.09190 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13984 A68 2.04390 0.00000 0.00000 0.00001 0.00001 2.04392 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 A71 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A72 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 -0.00001 -0.00001 2.13794 A75 2.06227 0.00000 0.00000 0.00001 0.00001 2.06228 A76 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 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3.13755 D105 -0.02270 0.00000 0.00000 -0.00004 -0.00004 -0.02274 D106 3.10818 0.00000 0.00000 0.00003 0.00002 3.10820 D107 -3.13280 0.00000 0.00000 -0.00004 -0.00004 -3.13284 D108 -0.00192 0.00000 0.00000 0.00003 0.00003 -0.00189 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13942 D110 -0.00022 0.00000 0.00000 -0.00004 -0.00004 -0.00026 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13616 0.00000 0.00000 -0.00002 -0.00001 -3.13617 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D114 0.00030 0.00000 0.00000 0.00002 0.00002 0.00033 D115 -0.00092 0.00000 0.00000 0.00004 0.00003 -0.00089 D116 3.13996 0.00000 0.00000 0.00005 0.00005 3.14000 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D119 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D120 0.00032 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13188 0.00000 0.00000 0.00003 0.00003 3.13192 D122 0.00082 0.00000 0.00000 -0.00003 -0.00003 0.00079 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13976 0.00000 0.00000 -0.00005 -0.00005 -3.13981 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-3.528033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992611 7.927700 6.675699 2 9 0 -2.010717 10.811484 2.836249 3 9 0 2.407082 9.474541 -0.004244 4 8 0 1.072926 8.393843 4.466387 5 7 0 1.118828 11.166281 5.086207 6 7 0 2.147991 10.902811 5.922880 7 7 0 2.708390 12.540817 4.467852 8 7 0 -0.510856 7.358541 6.485644 9 7 0 3.788337 4.282979 11.980737 10 6 0 3.072196 11.751593 5.513248 11 6 0 1.473341 12.138099 4.227387 12 6 0 -0.104764 10.395573 5.143726 13 6 0 -0.064917 9.168917 4.191175 14 6 0 -1.364990 8.318355 4.370681 15 6 0 -1.372382 7.102786 3.432540 16 6 0 -1.498544 7.858792 5.799069 17 6 0 -2.208916 7.236720 8.039737 18 6 0 -0.890511 7.008301 7.764913 19 6 0 2.997260 4.745766 11.270045 20 6 0 0.110119 6.430852 8.681485 21 6 0 -0.108066 6.400845 10.064205 22 6 0 0.832872 5.846082 10.916701 23 6 0 2.017504 5.318121 10.390640 24 6 0 2.251362 5.350752 9.011679 25 6 0 1.301058 5.904334 8.167954 26 6 0 0.060014 9.653220 2.749243 27 6 0 1.185247 9.327867 1.994001 28 6 0 1.309242 9.803154 0.698644 29 6 0 0.347645 10.603519 0.104510 30 6 0 -0.780597 10.934397 0.846659 31 6 0 -0.902853 10.458318 2.140721 32 1 0 4.040896 11.807708 5.989213 33 1 0 0.809385 12.516367 3.463480 34 1 0 0.910276 7.951831 5.318864 35 1 0 -2.220207 8.955234 4.134312 36 1 0 -2.757234 7.023232 8.945079 37 1 0 -1.011143 6.828681 10.485422 38 1 0 0.658461 5.828273 11.986306 39 1 0 3.170315 4.942200 8.607168 40 1 0 1.476132 5.926151 7.098843 41 1 0 1.959676 8.708885 2.426493 42 1 0 0.479460 10.957950 -0.910501 43 1 0 -1.564859 11.557375 0.433625 44 1 0 -0.944801 11.045915 4.897833 45 1 0 -0.212243 10.060374 6.175698 46 1 0 -0.492026 6.482594 3.613579 47 1 0 -2.267983 6.499937 3.599289 48 1 0 -1.364160 7.424942 2.388884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901194 0.000000 3 F 8.727603 5.419664 0.000000 4 O 4.650478 4.243959 4.788989 0.000000 5 N 5.469810 3.870690 5.516727 2.841249 0.000000 6 N 5.986971 5.179815 6.102285 3.093874 1.352263 7 N 7.658777 5.284193 5.430699 4.457818 2.190530 8 N 2.553267 5.243136 7.423642 2.767239 4.371862 9 N 9.349260 12.644052 13.133924 8.985439 10.101518 10 C 7.263288 5.821180 6.005836 4.045675 2.083411 11 C 6.608058 3.979175 5.086562 3.773182 1.344500 12 C 4.095974 3.021603 5.801660 2.419228 1.447231 13 C 4.035453 2.884439 4.879111 1.403983 2.488332 14 C 2.848662 2.997855 5.891117 2.440962 3.846038 15 C 3.718025 3.810180 5.632145 2.952152 5.045071 16 C 1.733628 4.214144 7.179345 2.945298 4.277650 17 C 1.718206 6.316210 9.540488 4.987811 5.936217 18 C 2.539785 6.325408 8.792966 4.081064 5.338699 19 C 8.192147 11.532635 12.240066 7.956211 9.109960 20 C 3.986309 7.606225 9.485882 4.748408 6.030572 21 C 4.704663 8.678546 10.823458 6.058247 6.999651 22 C 6.078943 9.901258 11.615115 6.939400 7.898161 23 C 6.761061 10.172140 11.201840 6.741593 7.946421 24 C 6.292592 9.280131 9.915480 5.595426 7.107203 25 C 4.975583 7.967123 8.986350 4.466688 6.100693 26 C 5.264314 2.374252 3.622477 2.358094 2.978564 27 C 6.429095 3.622801 2.346781 2.645318 3.598043 28 C 7.599240 4.075317 1.344355 4.029626 4.598378 29 C 7.842057 3.614902 2.351106 4.943144 5.072350 30 C 6.921773 2.342386 3.607840 4.795038 4.651381 31 C 5.597959 1.354934 4.065017 3.684356 3.642018 32 H 8.062006 6.896061 6.635853 4.773082 3.124952 33 H 6.769741 3.354552 4.881644 4.250939 2.133479 34 H 4.132084 4.782592 5.735377 0.973933 3.229599 35 H 2.847997 2.274756 6.229697 3.357106 4.116308 36 H 2.454291 7.226751 10.619296 6.050403 6.861457 37 H 4.432611 8.681688 11.345393 6.559105 7.245900 38 H 6.777940 10.755485 12.654100 7.956326 8.735997 39 H 7.115156 9.726001 9.761202 5.784371 7.439419 40 H 4.914765 7.361677 7.994472 3.630689 5.624707 41 H 6.571998 4.511413 2.587447 2.246496 3.717513 42 H 8.876268 4.501174 2.595675 5.986466 6.034294 43 H 7.360469 2.554945 4.506245 5.764461 5.385318 44 H 4.132505 2.332652 6.142858 3.360187 2.075702 45 H 3.539597 3.866600 6.737637 2.711223 2.044938 46 H 4.209256 4.652951 5.517719 2.613280 5.167244 47 H 3.468125 4.386098 6.609838 3.937056 5.954509 48 H 4.613177 3.476613 4.914284 3.345770 5.238168 6 7 8 9 10 6 N 0.000000 7 N 2.261463 0.000000 8 N 4.466320 6.425808 0.000000 9 N 9.121981 11.216132 7.624840 0.000000 10 C 1.319994 1.359442 5.751758 9.905628 0.000000 11 C 2.203584 1.321118 5.646320 11.277258 2.087861 12 C 2.437064 3.601766 3.345028 9.963171 3.473963 13 C 3.301840 4.374642 2.956503 9.969816 4.273122 14 C 4.629230 5.867798 2.474643 10.037629 5.725488 15 C 5.747609 6.877264 3.182622 10.375741 6.759810 16 C 4.751694 6.433646 1.302752 8.885413 6.010596 17 C 6.074862 8.066704 2.305093 7.760354 7.393063 18 C 5.271886 7.377766 1.379615 6.862373 6.578135 19 C 8.198941 10.349691 6.482590 1.159766 9.067963 20 C 5.635711 7.863675 2.463318 5.387737 6.864540 21 C 6.519821 8.772163 3.726328 4.831191 7.710758 22 C 7.227607 9.482864 4.871079 3.508594 8.311856 23 C 7.153088 9.366114 5.079854 2.595337 8.141922 24 C 6.354268 8.517762 4.247578 3.509664 7.340542 25 C 5.544585 7.727499 2.868435 4.832459 6.661444 26 C 3.999137 4.278520 4.421780 11.311957 4.595230 27 C 4.340899 4.331622 5.189399 11.487465 4.671201 28 C 5.404201 4.864088 6.540508 12.802495 5.484965 29 C 6.097889 5.325880 7.210116 13.886409 6.164066 30 C 5.860515 5.278888 6.682638 13.750789 6.106462 31 C 4.879544 4.774246 5.351694 12.528686 5.370988 32 H 2.099125 2.151176 6.384353 9.622042 1.080773 33 H 3.231730 2.148391 6.122065 12.215012 3.147498 34 H 3.256540 5.001623 1.932093 8.131683 4.376057 35 H 5.106192 6.103993 3.316636 10.931558 6.142526 36 H 6.945938 8.964505 3.347756 7.718076 8.253309 37 H 6.884436 9.092556 4.065620 5.634854 8.101311 38 H 8.045793 10.285310 5.828062 3.490571 9.100128 39 H 6.616603 8.665235 4.887800 3.492490 7.479960 40 H 5.157657 7.224568 2.525049 5.646167 6.244782 41 H 4.132008 4.405840 4.940006 10.687199 4.474800 42 H 7.034354 6.033265 8.284891 14.889188 6.972568 43 H 6.659252 5.958424 7.440971 14.659786 6.880594 44 H 3.261375 3.970570 4.038091 10.876922 4.124681 45 H 2.518794 4.195168 2.735897 9.114900 3.753213 46 H 5.642772 6.904674 3.002731 9.652417 6.638884 47 H 6.654713 7.874702 3.486508 10.575565 7.730501 48 H 6.076175 6.861484 4.185210 11.332423 6.939944 11 12 13 14 15 11 C 0.000000 12 C 2.523191 0.000000 13 C 3.344187 1.553585 0.000000 14 C 4.760998 2.549628 1.563927 0.000000 15 C 5.838176 3.921410 2.560057 1.535503 0.000000 16 C 5.441944 2.967719 2.521317 1.506429 2.487553 17 C 7.219179 4.774169 4.810566 3.917157 4.684441 18 C 6.664586 4.354495 4.256932 3.669085 4.360113 19 C 10.323175 8.892394 8.891096 8.910322 9.277705 20 C 7.366819 5.317981 5.262178 4.931698 5.495519 21 C 8.335789 6.337900 6.492809 6.137827 6.787503 22 C 9.205792 7.409742 7.555128 7.334379 7.902855 23 C 9.208360 7.603595 7.589366 7.528784 7.943017 24 C 8.340434 6.779573 6.571209 6.589653 6.879530 25 C 7.376826 5.594061 5.323360 5.230162 5.568458 26 C 3.218233 2.512327 1.526213 2.538024 3.003893 27 C 3.601168 3.567196 2.532932 3.629246 3.682642 28 C 4.234492 4.702034 3.806355 4.779121 4.685860 29 C 4.540952 5.063755 4.350761 5.133742 5.127320 30 C 4.237742 4.383133 3.849013 4.427631 4.660282 31 C 3.580801 3.107880 2.563016 3.125017 3.626134 32 H 3.131377 4.460434 5.201332 6.634669 7.614227 33 H 1.080500 2.855987 3.535444 4.813961 5.836774 34 H 4.362705 2.651953 1.924573 2.492032 3.080523 35 H 4.876638 2.751108 2.166604 1.092191 2.154728 36 H 8.143478 5.732239 5.869594 4.953868 5.684384 37 H 8.574706 6.486753 6.781563 6.303523 7.067444 38 H 10.033881 8.262182 8.511595 8.263935 8.883447 39 H 8.593204 7.242987 6.916130 7.065072 7.216717 40 H 6.843505 5.128103 4.620053 4.608414 4.789601 41 H 3.903748 3.806597 2.724832 3.871148 3.833315 42 H 5.364555 6.108293 5.433607 6.185494 6.095377 43 H 4.894950 5.066232 4.698270 5.102118 5.373444 44 H 2.736746 1.090445 2.190133 2.809632 4.228259 45 H 3.309690 1.090356 2.180535 2.760714 4.197400 46 H 6.018651 4.219328 2.780714 2.169167 1.091989 47 H 6.795652 4.716013 3.511023 2.171885 1.092398 48 H 5.800462 4.242626 2.824489 2.173869 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226563 1.365978 0.000000 19 C 7.735293 6.613925 5.702612 0.000000 20 C 3.596544 2.537555 1.474724 4.227972 0.000000 21 C 4.717035 3.034918 2.503591 3.719729 1.400150 22 C 5.972994 4.411719 3.775523 2.453594 2.420851 23 C 6.316655 5.202921 4.267049 1.435571 2.792401 24 C 5.538313 4.939192 3.764739 2.454097 2.420860 25 C 4.155634 3.756542 2.486797 3.720531 1.399740 26 C 3.866590 6.243144 5.749439 10.262290 6.751123 27 C 4.882566 7.241834 6.556872 10.503524 7.366887 28 C 6.138284 8.535553 7.910895 11.839810 8.748489 29 C 6.585586 8.991061 8.552216 12.884212 9.541073 30 C 5.873768 8.212994 7.955409 12.697178 9.080736 31 C 4.527239 6.847107 6.598053 11.453763 7.747785 32 H 6.805548 8.009914 7.106770 8.879605 7.184004 33 H 5.698642 7.610975 7.192410 11.229938 8.046741 34 H 2.457980 4.200464 3.180604 7.074667 3.776354 35 H 2.120000 4.266822 4.328961 9.790826 5.699097 36 H 3.489963 1.079756 2.208545 6.611091 2.939746 37 H 4.822924 2.753639 2.729100 4.584917 2.160946 38 H 6.859853 5.077497 4.648865 2.674852 3.403766 39 H 6.179820 5.875621 4.633409 2.675714 3.403881 40 H 3.777990 4.022742 2.686205 4.594134 2.150691 41 H 4.904713 7.145134 6.286038 9.746348 6.909068 42 H 7.650857 10.058911 9.630127 13.903102 10.613068 43 H 6.517047 8.771306 8.654282 13.588191 9.854642 44 H 3.358066 5.097010 4.952314 9.789628 6.060336 45 H 2.577476 3.928659 3.507249 8.031086 4.422252 46 H 2.771888 4.807004 4.203419 8.591459 5.103815 47 H 2.697694 4.501546 4.416818 9.467861 5.611493 48 H 3.440297 5.716746 5.412913 10.250610 6.539001 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407675 1.399585 0.000000 24 C 2.788800 2.426227 1.399031 0.000000 25 C 2.414109 2.788943 2.407753 1.386146 0.000000 26 C 8.007176 9.044279 9.000878 7.907676 6.704981 27 C 8.681492 9.584444 9.342069 8.136451 7.060572 28 C 10.064701 10.967864 10.702894 9.477237 8.425643 29 C 10.819689 11.822527 11.684535 10.514436 9.381390 30 C 10.294102 11.397367 11.421887 10.345888 9.123386 31 C 8.937358 10.064953 10.149447 9.123944 7.869150 32 H 7.940630 8.373323 8.098235 7.350511 6.863195 33 H 9.044938 10.002188 10.062795 9.176483 8.129748 34 H 5.095178 5.981301 5.821108 4.711794 3.530194 35 H 6.793356 8.061571 8.386205 7.534980 6.162595 36 H 2.942431 4.261671 5.272113 5.280876 4.280840 37 H 1.084443 2.133517 3.385776 3.873000 3.401669 38 H 2.147062 1.083878 2.157175 3.407898 3.872793 39 H 3.872774 3.408018 2.156632 1.083983 2.147727 40 H 3.395348 3.872498 3.390975 2.142663 1.083571 41 H 8.242406 9.030447 8.656111 7.397757 6.423680 42 H 11.897755 12.889484 12.723563 11.533861 10.422687 43 H 11.020895 12.176324 12.284289 11.254719 9.999510 44 H 6.997728 8.150163 8.470762 7.718423 6.494107 45 H 5.340739 6.428813 6.725063 6.024340 4.850962 46 H 6.462560 7.449570 7.319993 6.160091 4.928678 47 H 6.816905 7.974167 8.116929 7.144163 5.827992 48 H 7.844559 8.946699 8.938817 7.825323 6.543187 26 27 28 29 30 26 C 0.000000 27 C 1.393698 0.000000 28 C 2.405827 1.385360 0.000000 29 C 2.824962 2.428795 1.385009 0.000000 30 C 2.442921 2.786014 2.380975 1.390394 0.000000 31 C 1.394845 2.378993 2.720697 2.393948 1.384267 32 H 5.566564 5.501459 6.282538 7.051234 7.103191 33 H 3.044552 3.530888 3.905854 3.892925 3.446508 34 H 3.196971 3.608849 4.993295 5.876861 5.635189 35 H 2.757719 4.039419 4.997979 5.054702 4.098563 36 H 7.296719 8.316969 9.605617 10.030672 9.208078 37 H 8.305051 9.119994 10.488694 11.129198 10.479303 38 H 10.015573 10.600510 11.984762 12.809242 12.338360 39 H 8.135292 8.179765 9.467694 10.597793 10.570791 40 H 5.900462 6.141310 7.484754 8.489520 8.322568 41 H 2.145845 1.081632 2.146148 3.402924 3.867541 42 H 3.907938 3.404620 2.147426 1.083164 2.162385 43 H 3.410001 3.868923 3.377571 2.162367 1.083405 44 H 2.750581 3.990117 4.925277 4.984183 4.056034 45 H 3.461285 4.469466 5.690272 6.121095 5.430064 46 H 3.332371 3.678567 4.771533 5.477284 5.249540 47 H 4.010654 4.743304 5.667585 5.991192 5.427129 48 H 2.668962 3.205703 3.957257 4.272235 3.877535 31 32 33 34 35 31 C 0.000000 32 H 6.408775 0.000000 33 H 2.986137 4.162233 0.000000 34 H 4.435144 5.011779 4.928247 0.000000 35 H 2.822957 7.125916 4.723359 3.494268 0.000000 36 H 7.844604 8.822863 8.540681 5.240454 5.211958 37 H 9.100550 8.398196 9.218013 5.625535 6.805929 38 H 10.991386 9.119191 10.834757 7.001978 8.928518 39 H 9.425136 7.399108 9.455132 4.997860 8.072708 40 H 7.126224 6.511682 7.555882 2.755340 5.623763 41 H 3.366936 5.160150 4.110405 3.168624 4.522031 42 H 3.386795 7.811016 4.655021 6.930176 6.062113 43 H 2.135499 7.896310 3.966954 6.556813 4.571181 44 H 2.819343 5.160292 2.701254 3.632070 2.565263 45 H 4.112948 4.601863 3.798915 2.537748 3.069286 46 H 4.259633 7.385652 6.174352 2.652000 3.061327 47 H 4.433935 8.584062 6.759147 3.894389 2.513367 48 H 3.078272 7.834899 5.639296 3.746392 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336523 0.000000 38 H 4.726940 2.457855 0.000000 39 H 6.291321 4.956939 4.302686 0.000000 40 H 4.746953 4.297676 4.956356 2.472542 0.000000 41 H 8.220865 8.792455 10.068819 7.338550 5.459695 42 H 11.094622 12.212282 13.880680 11.576527 9.511148 43 H 9.717255 11.122309 13.085496 11.532095 9.240316 44 H 5.987243 7.000758 8.946546 8.243099 6.075964 45 H 4.834323 5.445714 7.240993 6.599201 4.560110 46 H 5.817933 6.900107 8.476693 6.381339 4.041081 47 H 5.393577 7.007606 8.908269 7.555162 5.156986 48 H 6.714590 8.126135 9.937347 8.086565 5.700644 41 42 43 44 45 41 H 0.000000 42 H 4.287757 0.000000 43 H 4.950532 2.518973 0.000000 44 H 4.472720 5.981054 4.535992 0.000000 45 H 4.538755 7.176233 6.086213 1.772250 0.000000 46 H 3.518010 6.437383 6.084117 4.762165 4.409449 47 H 4.912027 6.910900 6.007786 4.909475 4.851872 48 H 3.563399 5.173685 4.576059 4.425171 4.755247 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774406 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320436 0.0729803 0.0655359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5104076725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4679535275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000131 0.000005 -0.000003 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3665 3477. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 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 -0.000006519 -0.000000730 -0.000000180 2 9 -0.000000543 0.000005035 0.000002904 3 9 0.000005049 -0.000002587 -0.000003982 4 8 0.000001825 0.000000935 -0.000003180 5 7 -0.000002011 0.000010344 -0.000005972 6 7 0.000006003 -0.000004427 0.000001995 7 7 -0.000012472 -0.000000229 -0.000003583 8 7 0.000001296 0.000001092 0.000003434 9 7 -0.000010170 -0.000001807 -0.000005161 10 6 0.000001862 -0.000004516 0.000001079 11 6 0.000007493 -0.000004716 0.000000978 12 6 0.000001471 -0.000003345 -0.000003574 13 6 -0.000001879 -0.000004141 0.000002642 14 6 0.000001037 0.000003486 0.000002966 15 6 -0.000002348 0.000001058 0.000000391 16 6 0.000005187 0.000001793 0.000000462 17 6 0.000003915 0.000005786 0.000001766 18 6 -0.000000252 -0.000003440 0.000001925 19 6 0.000017191 -0.000001141 -0.000000003 20 6 0.000001822 -0.000005033 0.000000675 21 6 -0.000003797 0.000004842 -0.000003079 22 6 -0.000002405 0.000001156 0.000003633 23 6 -0.000006479 -0.000006722 -0.000001510 24 6 0.000007155 -0.000003368 -0.000005224 25 6 -0.000004994 0.000002036 -0.000001903 26 6 0.000000323 0.000007895 0.000005922 27 6 0.000004165 0.000002167 -0.000001362 28 6 -0.000012847 0.000003164 0.000001608 29 6 0.000003658 -0.000000524 0.000000140 30 6 -0.000001151 0.000001195 0.000001088 31 6 0.000000668 -0.000001740 -0.000005969 32 1 0.000003834 -0.000002911 0.000000994 33 1 0.000003153 -0.000003798 0.000003655 34 1 0.000000262 -0.000003242 0.000001087 35 1 -0.000001790 -0.000000133 0.000003204 36 1 -0.000000973 0.000001130 0.000001087 37 1 0.000000862 -0.000001454 0.000000561 38 1 -0.000001405 -0.000001159 0.000000290 39 1 -0.000001444 -0.000002396 -0.000002782 40 1 0.000000070 -0.000002082 0.000000615 41 1 -0.000000453 -0.000000597 -0.000001554 42 1 -0.000000851 0.000001447 0.000001470 43 1 0.000000387 0.000002496 0.000001471 44 1 0.000001614 0.000001129 0.000001200 45 1 -0.000000251 0.000002854 0.000000184 46 1 -0.000002031 0.000002364 0.000001135 47 1 -0.000000789 0.000002308 0.000000592 48 1 -0.000002448 0.000000524 -0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017191 RMS 0.000003804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010536 RMS 0.000002508 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= 4.18D-09 DEPred=-3.53D-11 R=-1.19D+02 Trust test=-1.19D+02 RLast= 4.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00145 0.00221 0.00313 0.00351 0.00525 Eigenvalues --- 0.00636 0.00813 0.00824 0.01242 0.01320 Eigenvalues --- 0.01504 0.01733 0.01790 0.01876 0.01985 Eigenvalues --- 0.02023 0.02074 0.02098 0.02136 0.02167 Eigenvalues --- 0.02171 0.02182 0.02214 0.02225 0.02252 Eigenvalues --- 0.02301 0.02401 0.02487 0.02508 0.02570 Eigenvalues --- 0.02836 0.03375 0.03549 0.04341 0.04444 Eigenvalues --- 0.04483 0.04792 0.04977 0.05197 0.05261 Eigenvalues --- 0.05380 0.05619 0.05961 0.06291 0.07059 Eigenvalues --- 0.07211 0.08064 0.08480 0.09162 0.10127 Eigenvalues --- 0.10939 0.12647 0.13618 0.13745 0.13926 Eigenvalues --- 0.14526 0.14797 0.15453 0.15608 0.15712 Eigenvalues --- 0.15918 0.15944 0.15989 0.16294 0.16994 Eigenvalues --- 0.17408 0.18436 0.19281 0.19816 0.20574 Eigenvalues --- 0.21049 0.21470 0.21930 0.22059 0.22484 Eigenvalues --- 0.22838 0.22941 0.23296 0.23803 0.24636 Eigenvalues --- 0.24897 0.25041 0.25914 0.27142 0.27265 Eigenvalues --- 0.28188 0.28746 0.29257 0.30182 0.31037 Eigenvalues --- 0.31978 0.33256 0.33985 0.34068 0.34324 Eigenvalues --- 0.34454 0.34757 0.34877 0.35259 0.35381 Eigenvalues --- 0.35398 0.35503 0.35548 0.35577 0.35622 Eigenvalues --- 0.35886 0.36095 0.36337 0.36544 0.36954 Eigenvalues --- 0.37543 0.38028 0.39376 0.39749 0.41321 Eigenvalues --- 0.42057 0.42676 0.43385 0.43443 0.44417 Eigenvalues --- 0.44590 0.45515 0.46218 0.46728 0.47554 Eigenvalues --- 0.47905 0.48325 0.48892 0.49557 0.49922 Eigenvalues --- 0.50634 0.52372 0.53030 0.54168 0.59644 Eigenvalues --- 0.60590 0.65149 1.26529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-3.25517764D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00298 0.33779 0.20309 0.44671 0.00942 Iteration 1 RMS(Cart)= 0.00008244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27608 0.00000 0.00002 0.00000 0.00002 3.27610 R2 3.24694 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56045 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54046 0.00001 0.00002 0.00000 0.00002 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54074 -0.00001 -0.00002 0.00000 -0.00002 2.54072 R9 2.73487 -0.00001 -0.00001 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56897 0.00001 0.00001 0.00000 0.00001 2.56899 R12 2.49655 -0.00001 -0.00002 0.00000 -0.00002 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93585 -0.00001 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00002 0.00000 -0.00002 2.95538 R22 2.88412 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64483 0.00001 0.00002 0.00000 0.00002 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00001 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61729 0.00000 -0.00001 0.00000 -0.00001 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11193 0.00000 0.00001 0.00000 0.00001 2.11195 A5 2.25653 -0.00001 -0.00002 0.00000 -0.00002 2.25651 A6 1.78808 0.00000 -0.00001 0.00000 -0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15123 A12 1.92897 0.00000 0.00001 0.00000 0.00001 1.92898 A13 2.14435 0.00000 -0.00002 0.00000 -0.00002 2.14433 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95457 -0.00001 0.00000 0.00000 0.00000 1.95457 A16 1.90154 0.00000 -0.00001 0.00000 -0.00001 1.90153 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93093 0.00000 -0.00001 0.00000 -0.00001 1.93092 A19 1.91782 0.00000 0.00004 0.00000 0.00004 1.91786 A20 1.89741 0.00000 -0.00002 0.00000 -0.00002 1.89739 A21 1.91397 0.00000 0.00002 0.00000 0.00002 1.91400 A22 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91529 0.00000 -0.00001 0.00000 -0.00001 1.91527 A25 1.90797 -0.00001 -0.00004 0.00000 -0.00004 1.90793 A26 1.92737 0.00001 0.00004 0.00000 0.00004 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88986 0.00000 -0.00003 0.00000 -0.00003 1.88983 A33 1.92244 0.00000 -0.00002 0.00000 -0.00002 1.92241 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92863 0.00000 0.00002 0.00000 0.00002 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00001 0.00000 0.00001 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14569 -0.00001 -0.00003 0.00000 -0.00003 2.14566 A41 2.15274 0.00001 0.00003 0.00000 0.00003 2.15277 A42 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24690 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 -0.00001 0.00000 -0.00001 2.08173 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11349 0.00000 -0.00001 0.00000 -0.00001 2.11348 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07925 0.00000 0.00002 0.00000 0.00002 2.07927 A51 2.10640 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10006 0.00000 0.00001 0.00000 0.00001 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 -0.00001 0.00000 -0.00001 2.08813 A55 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A56 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09325 0.00000 -0.00002 0.00000 -0.00002 2.09324 A59 2.09805 0.00000 0.00001 0.00000 0.00001 2.09807 A60 2.08825 0.00000 -0.00002 0.00000 -0.00002 2.08823 A61 2.09524 0.00000 0.00002 0.00000 0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09190 0.00000 -0.00001 0.00000 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13984 0.00000 0.00002 0.00000 0.00002 2.13985 A68 2.04392 0.00000 -0.00001 0.00000 -0.00002 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 A72 2.06929 0.00000 -0.00001 0.00000 -0.00001 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06228 0.00000 -0.00001 0.00000 -0.00001 2.06227 A76 2.10202 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 -0.00001 0.00000 -0.00001 2.05155 A83 2.14764 0.00000 0.00001 0.00000 0.00001 2.14765 A84 3.14128 -0.00001 -0.00008 0.00000 -0.00008 3.14119 A85 3.14216 0.00001 0.00009 0.00000 0.00009 3.14225 D1 0.00009 0.00000 0.00003 0.00000 0.00003 0.00013 D2 3.12785 0.00000 0.00001 0.00000 0.00001 3.12786 D3 0.00818 0.00000 -0.00005 0.00000 -0.00005 0.00813 D4 -3.11272 0.00000 0.00001 0.00000 0.00001 -3.11271 D5 1.25625 0.00000 0.00003 0.00000 0.00002 1.25627 D6 -0.85780 0.00000 0.00002 0.00000 0.00002 -0.85777 D7 -2.95836 0.00000 -0.00002 0.00000 -0.00002 -2.95837 D8 0.00529 0.00000 0.00003 0.00000 0.00003 0.00531 D9 3.08618 0.00000 -0.00004 0.00000 -0.00004 3.08614 D10 -0.00642 0.00000 -0.00004 0.00000 -0.00004 -0.00647 D11 -3.14109 0.00000 -0.00004 0.00000 -0.00004 -3.14113 D12 -3.08079 0.00000 0.00004 0.00000 0.00004 -3.08075 D13 0.06773 0.00000 0.00004 0.00000 0.00004 0.06777 D14 -1.58732 0.00000 0.00004 0.00000 0.00004 -1.58728 D15 2.55408 0.00000 0.00006 0.00000 0.00006 2.55414 D16 0.50999 0.00000 0.00009 0.00000 0.00009 0.51007 D17 1.48037 0.00000 -0.00005 0.00000 -0.00005 1.48032 D18 -0.66141 0.00000 -0.00002 0.00000 -0.00002 -0.66144 D19 -2.70551 0.00000 0.00000 0.00000 0.00000 -2.70551 D20 -0.00264 0.00000 -0.00001 0.00000 -0.00001 -0.00265 D21 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13202 D22 -0.00103 0.00000 -0.00002 0.00000 -0.00002 -0.00105 D23 -3.13557 0.00000 -0.00001 0.00000 -0.00001 -3.13558 D24 0.00442 0.00000 0.00003 0.00000 0.00003 0.00445 D25 3.13876 0.00000 0.00003 0.00000 0.00003 3.13879 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13606 0.00000 0.00002 0.00000 0.00002 -3.13604 D28 0.01508 0.00000 -0.00004 0.00000 -0.00004 0.01504 D29 -3.13657 0.00000 -0.00002 0.00000 -0.00002 -3.13659 D30 0.94790 0.00000 0.00001 0.00000 0.00001 0.94792 D31 3.07044 0.00000 0.00002 0.00000 0.00003 3.07046 D32 -1.09654 0.00000 0.00004 0.00000 0.00004 -1.09651 D33 3.07292 0.00000 -0.00002 0.00000 -0.00002 3.07291 D34 -1.08773 0.00000 0.00000 0.00000 0.00000 -1.08773 D35 1.02848 0.00000 0.00001 0.00000 0.00001 1.02848 D36 -1.11501 0.00000 -0.00002 0.00000 -0.00002 -1.11504 D37 1.00752 0.00000 -0.00001 0.00000 -0.00001 1.00751 D38 3.12372 0.00000 0.00000 0.00000 0.00000 3.12373 D39 -1.04021 0.00000 -0.00001 0.00000 -0.00001 -1.04022 D40 1.09154 0.00000 0.00000 0.00000 0.00000 1.09154 D41 -3.12859 0.00000 -0.00002 0.00000 -0.00002 -3.12861 D42 3.12971 0.00000 -0.00003 0.00000 -0.00003 3.12968 D43 -1.02172 0.00000 -0.00002 0.00000 -0.00003 -1.02175 D44 1.04133 0.00000 -0.00004 0.00000 -0.00004 1.04129 D45 1.02522 0.00000 0.00001 0.00000 0.00001 1.02522 D46 -3.12622 0.00000 0.00001 0.00000 0.00001 -3.12621 D47 -1.06316 0.00000 -0.00001 0.00000 -0.00001 -1.06317 D48 -0.02973 0.00000 -0.00001 0.00000 -0.00001 -0.02974 D49 -3.13886 0.00000 -0.00001 0.00000 -0.00001 -3.13887 D50 2.04274 0.00000 -0.00001 0.00000 -0.00001 2.04274 D51 -1.06639 0.00000 -0.00002 0.00000 -0.00001 -1.06640 D52 -2.13158 0.00000 -0.00003 0.00000 -0.00003 -2.13161 D53 1.04247 0.00000 -0.00004 0.00000 -0.00004 1.04244 D54 1.00620 0.00000 -0.00007 0.00000 -0.00007 1.00613 D55 3.10296 0.00000 -0.00008 0.00000 -0.00008 3.10288 D56 -1.08926 0.00000 -0.00007 0.00000 -0.00007 -1.08934 D57 -1.13234 0.00000 -0.00007 0.00000 -0.00008 -1.13241 D58 0.96441 0.00000 -0.00009 0.00000 -0.00009 0.96433 D59 3.05538 0.00000 -0.00008 0.00000 -0.00008 3.05530 D60 3.08412 0.00000 -0.00004 0.00000 -0.00005 3.08407 D61 -1.10232 0.00000 -0.00006 0.00000 -0.00006 -1.10238 D62 0.98865 0.00000 -0.00005 0.00000 -0.00005 0.98860 D63 2.36909 0.00000 0.00006 0.00000 0.00006 2.36915 D64 -0.78767 0.00000 0.00004 0.00000 0.00004 -0.78763 D65 -1.76544 0.00000 0.00006 0.00000 0.00007 -1.76538 D66 1.36099 0.00000 0.00004 0.00000 0.00004 1.36103 D67 0.30908 0.00000 0.00005 0.00000 0.00005 0.30914 D68 -2.84767 0.00000 0.00003 0.00000 0.00003 -2.84764 D69 -0.01471 0.00000 0.00006 0.00000 0.00006 -0.01465 D70 3.13781 0.00000 0.00004 0.00000 0.00004 3.13785 D71 3.10413 0.00000 0.00000 0.00000 -0.00001 3.10412 D72 -0.02655 0.00000 -0.00003 0.00000 -0.00003 -0.02657 D73 2.83227 0.00000 -0.00008 -0.00001 -0.00009 2.83219 D74 -0.30734 0.00000 -0.00005 -0.00001 -0.00005 -0.30739 D75 -0.32074 0.00000 -0.00006 -0.00001 -0.00007 -0.32081 D76 2.82283 0.00000 -0.00002 -0.00001 -0.00003 2.82280 D77 3.13206 0.00000 0.00004 0.00000 0.00005 3.13210 D78 -0.02840 0.00000 0.00006 0.00000 0.00006 -0.02834 D79 -0.01150 0.00000 0.00001 0.00000 0.00001 -0.01149 D80 3.11122 0.00000 0.00003 0.00000 0.00003 3.11125 D81 -3.13569 0.00000 -0.00005 0.00000 -0.00005 -3.13574 D82 -0.00032 0.00000 -0.00004 0.00000 -0.00004 -0.00037 D83 0.00784 0.00000 -0.00001 0.00000 -0.00001 0.00783 D84 -3.13997 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D87 -3.11570 0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01615 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13843 0.00000 -0.00006 0.00000 -0.00006 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00656 0.00000 -0.00007 0.00000 -0.00007 0.00649 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13119 D93 3.14116 0.00000 0.00006 0.00000 0.00006 3.14122 D94 0.00254 0.00000 0.00006 0.00000 0.00007 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 -0.00001 0.00000 -0.00001 -3.10929 D102 0.02668 0.00000 0.00001 0.00000 0.00001 0.02669 D103 0.00160 0.00000 -0.00001 0.00000 -0.00001 0.00159 D104 3.13755 0.00000 0.00002 0.00000 0.00002 3.13757 D105 -0.02274 0.00000 0.00004 0.00000 0.00004 -0.02270 D106 3.10820 0.00000 -0.00003 0.00000 -0.00002 3.10818 D107 -3.13284 0.00000 0.00004 0.00000 0.00004 -3.13280 D108 -0.00189 0.00000 -0.00003 0.00000 -0.00003 -0.00192 D109 3.13942 0.00000 0.00001 0.00000 0.00001 3.13944 D110 -0.00026 0.00000 0.00004 0.00000 0.00004 -0.00022 D111 0.00351 0.00000 -0.00001 0.00000 -0.00001 0.00350 D112 -3.13617 0.00000 0.00002 0.00000 0.00001 -3.13616 D113 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00031 D115 -0.00089 0.00000 -0.00004 0.00000 -0.00004 -0.00092 D116 3.14000 0.00000 -0.00005 0.00000 -0.00005 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14120 0.00000 -0.00002 0.00000 -0.00002 3.14118 D119 -3.14026 0.00000 0.00001 0.00000 0.00001 -3.14025 D120 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 D121 3.13192 0.00000 -0.00003 0.00000 -0.00003 3.13189 D122 0.00079 0.00000 0.00003 0.00000 0.00003 0.00082 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13981 0.00000 0.00005 0.00000 0.00005 -3.13976 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.341318D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992636 7.927611 6.675682 2 9 0 -2.010691 10.811525 2.836262 3 9 0 2.407146 9.474633 -0.004201 4 8 0 1.072926 8.393796 4.466366 5 7 0 1.118806 11.166255 5.086175 6 7 0 2.148018 10.902786 5.922800 7 7 0 2.708329 12.540765 4.467703 8 7 0 -0.510850 7.358521 6.485685 9 7 0 3.788364 4.283138 11.980816 10 6 0 3.072200 11.751560 5.513101 11 6 0 1.473285 12.138027 4.227306 12 6 0 -0.104770 10.395534 5.143723 13 6 0 -0.064920 9.168879 4.191182 14 6 0 -1.364993 8.318336 4.370703 15 6 0 -1.372423 7.102780 3.432545 16 6 0 -1.498529 7.858756 5.799091 17 6 0 -2.208940 7.236676 8.039746 18 6 0 -0.890534 7.008252 7.764940 19 6 0 2.997332 4.745891 11.270057 20 6 0 0.110088 6.430796 8.681509 21 6 0 -0.108076 6.400851 10.064232 22 6 0 0.832886 5.846124 10.916730 23 6 0 2.017510 5.318141 10.390651 24 6 0 2.251341 5.350708 9.011680 25 6 0 1.301006 5.904252 8.167964 26 6 0 0.060030 9.653238 2.749261 27 6 0 1.185280 9.327917 1.994023 28 6 0 1.309286 9.803239 0.698680 29 6 0 0.347722 10.603643 0.104558 30 6 0 -0.780534 10.934493 0.846700 31 6 0 -0.902826 10.458348 2.140733 32 1 0 4.040925 11.807683 5.989018 33 1 0 0.809288 12.516244 3.463417 34 1 0 0.910293 7.951755 5.318834 35 1 0 -2.220222 8.955218 4.134380 36 1 0 -2.757282 7.023167 8.945069 37 1 0 -1.011151 6.828688 10.485451 38 1 0 0.658491 5.828358 11.986340 39 1 0 3.170280 4.942138 8.607155 40 1 0 1.476053 5.926016 7.098849 41 1 0 1.959707 8.708914 2.426490 42 1 0 0.479570 10.958132 -0.910426 43 1 0 -1.564773 11.557516 0.433688 44 1 0 -0.944809 11.045868 4.897815 45 1 0 -0.212261 10.060378 6.175707 46 1 0 -0.492027 6.482628 3.613524 47 1 0 -2.267983 6.499894 3.599363 48 1 0 -1.364296 7.424935 2.388884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901257 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650505 4.243978 4.788979 0.000000 5 N 5.469853 3.870619 5.516642 2.841267 0.000000 6 N 5.987055 5.179760 6.102140 3.093873 1.352270 7 N 7.658809 5.284034 5.430451 4.457791 2.190518 8 N 2.553277 5.243191 7.423695 2.767270 4.371869 9 N 9.349256 12.644040 13.133925 8.985436 10.101480 10 C 7.263361 5.821074 6.005607 4.045655 2.083409 11 C 6.608070 3.979033 5.086396 3.773156 1.344490 12 C 4.096011 3.021582 5.801629 2.419242 1.447226 13 C 4.035469 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997904 5.891167 2.440962 3.846011 15 C 3.717980 3.810214 5.632233 2.952158 5.045051 16 C 1.733640 4.214203 7.179384 2.945302 4.277644 17 C 1.718209 6.316256 9.540534 4.987847 5.936250 18 C 2.539791 6.325465 8.793024 4.081114 5.338746 19 C 8.192152 11.532611 12.240025 7.956177 9.109903 20 C 3.986314 7.606275 9.485936 4.748459 6.030631 21 C 4.704674 8.678568 10.823484 6.058275 6.999669 22 C 6.078955 9.901268 11.615124 6.939412 7.898159 23 C 6.761057 10.172141 11.201838 6.741590 7.946418 24 C 6.292584 9.280153 9.915500 5.595438 7.107237 25 C 4.975565 7.967165 8.986403 4.466730 6.100762 26 C 5.264346 2.374255 3.622486 2.358093 2.978489 27 C 6.429134 3.622802 2.346781 2.645314 3.597960 28 C 7.599281 4.075309 1.344366 4.029622 4.598284 29 C 7.842117 3.614904 2.351110 4.943148 5.072239 30 C 6.921832 2.342384 3.607843 4.795043 4.651275 31 C 5.598008 1.354939 4.065016 3.684364 3.641944 32 H 8.062099 6.895960 6.635588 4.773061 3.124954 33 H 6.769699 3.354351 4.881488 4.250881 2.133452 34 H 4.132127 4.782635 5.735366 0.973936 3.229647 35 H 2.847949 2.274839 6.229782 3.357117 4.116273 36 H 2.454288 7.226797 10.619343 6.050447 6.861509 37 H 4.432635 8.681714 11.345421 6.559140 7.245921 38 H 6.777956 10.755483 12.654098 7.956333 8.735978 39 H 7.115136 9.726015 9.761215 5.784372 7.439454 40 H 4.914736 7.361741 7.994556 3.630759 5.624819 41 H 6.572044 4.511424 2.587428 2.246503 3.717468 42 H 8.876334 4.501173 2.595683 5.986467 6.034167 43 H 7.360536 2.554938 4.506250 5.764466 5.385194 44 H 4.132545 2.332600 6.142812 3.360191 2.075688 45 H 3.539654 3.866583 6.737629 2.711280 2.044940 46 H 4.209255 4.652937 5.517720 2.613232 5.167190 47 H 3.468030 4.386193 6.609961 3.937034 5.954484 48 H 4.613113 3.476632 4.914458 3.345845 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466344 6.425808 0.000000 9 N 9.121953 11.216138 7.624807 0.000000 10 C 1.319993 1.359449 5.751778 9.905633 0.000000 11 C 2.203584 1.321106 5.646303 11.277224 2.087858 12 C 2.437073 3.601743 3.345027 9.963117 3.473958 13 C 3.301822 4.374584 2.956517 9.969787 4.273082 14 C 4.629216 5.867731 2.474662 10.037615 5.725450 15 C 5.747601 6.877192 3.182668 10.375790 6.759773 16 C 4.751708 6.433619 1.302750 8.885381 6.010597 17 C 6.074941 8.066746 2.305095 7.760353 7.393142 18 C 5.271970 7.377824 1.379617 6.862357 6.578222 19 C 8.198893 10.349667 6.482546 1.159762 9.067941 20 C 5.635809 7.863762 2.463308 5.387724 6.864653 21 C 6.519880 8.772219 3.726306 4.831174 7.710839 22 C 7.227637 9.482904 4.871051 3.508569 8.311914 23 C 7.153110 9.366154 5.079814 2.595338 8.141975 24 C 6.354324 8.517834 4.247548 3.509688 7.340625 25 C 5.544685 7.727600 2.868411 4.832473 6.661564 26 C 3.999051 4.278357 4.421819 11.311942 4.595098 27 C 4.340780 4.331416 5.189451 11.487465 4.671019 28 C 5.404064 4.863837 6.540563 12.802497 5.484749 29 C 6.097744 5.325593 7.210182 13.886406 6.163832 30 C 5.860394 5.278630 6.682698 13.750778 6.106263 31 C 4.879468 4.774064 5.351745 12.528675 5.370856 32 H 2.099123 2.151191 6.384385 9.622068 1.080776 33 H 3.231719 2.148382 6.122007 12.214950 3.147493 34 H 3.256581 5.001637 1.932126 8.131669 4.376083 35 H 5.106172 6.103922 3.316629 10.931513 6.142485 36 H 6.946045 8.964575 3.347760 7.718096 8.253422 37 H 6.884505 9.092615 4.065606 5.634828 8.101400 38 H 8.045808 10.285337 5.828033 3.490536 9.100173 39 H 6.616653 8.665310 4.887766 3.492549 7.480042 40 H 5.157797 7.224703 2.525039 5.646187 6.244938 41 H 4.131914 4.405686 4.940068 10.687217 4.474651 42 H 7.034185 6.032940 8.284961 14.889183 6.972299 43 H 6.659117 5.958142 7.441033 14.659768 6.880378 44 H 3.261388 3.970533 4.038090 10.876871 4.124674 45 H 2.518835 4.195169 2.735922 9.114866 3.753242 46 H 5.642729 6.904559 3.002807 9.652517 6.638807 47 H 6.654689 7.874632 3.486490 10.575542 7.730456 48 H 6.076213 6.861449 4.185278 11.332517 6.939950 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344132 1.553577 0.000000 14 C 4.760927 2.549602 1.563919 0.000000 15 C 5.838100 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967711 2.521315 1.506432 2.487558 17 C 7.219191 4.774187 4.810579 3.917155 4.684441 18 C 6.664614 4.354524 4.256958 3.669097 4.360137 19 C 10.323117 8.892327 8.891045 8.910293 9.277730 20 C 7.366867 5.318011 5.262202 4.931706 5.495546 21 C 8.335802 6.337895 6.492808 6.137822 6.787529 22 C 9.205789 7.409719 7.555114 7.334369 7.902885 23 C 9.208357 7.603567 7.589342 7.528762 7.943036 24 C 8.340462 6.779574 6.571202 6.589640 6.879547 25 C 7.376884 5.594091 5.323377 5.230157 5.568472 26 C 3.218087 2.512291 1.526221 2.538056 3.003936 27 C 3.601003 3.567162 2.532943 3.629292 3.682719 28 C 4.234305 4.701997 3.806367 4.779170 4.685943 29 C 4.540735 5.063718 4.350783 5.133811 5.127420 30 C 4.237534 4.383097 3.849033 4.427694 4.660359 31 C 3.580644 3.107859 2.563037 3.125063 3.626173 32 H 3.131379 4.460435 5.201294 6.634639 7.614197 33 H 1.080494 2.855932 3.535355 4.813845 5.836643 34 H 4.362713 2.651994 1.924586 2.492039 3.080525 35 H 4.876567 2.751076 2.166611 1.092192 2.154730 36 H 8.143512 5.732269 5.869612 4.953863 5.684374 37 H 8.574723 6.486753 6.781568 6.303522 7.067470 38 H 10.033864 8.262147 8.511574 8.263922 8.883478 39 H 8.593235 7.242985 6.916117 7.065050 7.216724 40 H 6.843599 5.128168 4.620096 4.608418 4.789611 41 H 3.903634 3.806587 2.724852 3.871195 3.833393 42 H 5.364319 6.108248 5.433627 6.185569 6.095491 43 H 4.894725 5.066186 4.698288 5.102185 5.373529 44 H 2.736709 1.090445 2.190119 2.809596 4.228216 45 H 3.309676 1.090355 2.180554 2.760713 4.197415 46 H 6.018531 4.219278 2.780657 2.169150 1.091988 47 H 6.795583 4.715988 3.511014 2.171886 1.092396 48 H 5.800423 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717020 3.034926 2.503582 3.719740 1.400148 22 C 5.972974 4.411732 3.775513 2.453606 2.420845 23 C 6.316619 5.202923 4.267031 1.435576 2.792386 24 C 5.538282 4.939195 3.764730 2.454093 2.420861 25 C 4.155604 3.756530 2.486783 3.720525 1.399736 26 C 3.866618 6.243174 5.749483 10.262249 6.751163 27 C 4.882603 7.241877 6.556930 10.503490 7.366941 28 C 6.138325 8.535597 7.910954 11.839776 8.748544 29 C 6.585647 8.991117 8.552283 12.884178 9.541133 30 C 5.873828 8.213045 7.955470 12.697143 9.080790 31 C 4.527286 6.847149 6.598107 11.453731 7.747834 32 H 6.805560 8.010019 7.106878 8.879604 7.184143 33 H 5.698560 7.610935 7.192390 11.229851 8.046742 34 H 2.457991 4.200513 3.180661 7.074628 3.776405 35 H 2.119983 4.266778 4.328938 9.790771 5.699073 36 H 3.489964 1.079758 2.208547 6.611138 2.939759 37 H 4.822919 2.753657 2.729097 4.584931 2.160949 38 H 6.859833 5.077512 4.648855 2.674878 3.403760 39 H 6.179779 5.875616 4.633396 2.675719 3.403881 40 H 3.777962 4.022722 2.686195 4.594123 2.150692 41 H 4.904753 7.145190 6.286109 9.746327 6.909138 42 H 7.650923 10.058971 9.630198 13.903066 10.613130 43 H 6.517113 8.771358 8.654343 13.588154 9.854693 44 H 3.358062 5.097028 4.952342 9.789569 6.060366 45 H 2.577491 3.928697 3.507304 8.031044 4.422309 46 H 2.771909 4.807060 4.203492 8.591530 5.103892 47 H 2.697660 4.501481 4.416766 9.467821 5.611436 48 H 3.440310 5.716739 5.412952 10.250674 6.539056 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007189 9.044278 9.000868 7.907686 6.705017 27 C 8.681518 9.584455 9.342070 8.136473 7.060625 28 C 10.064727 10.967874 10.702896 9.477260 8.425697 29 C 10.819718 11.822539 11.684537 10.514461 9.381446 30 C 10.294125 11.397374 11.421885 10.345908 9.123434 31 C 8.937379 10.064960 10.149445 9.123961 7.869192 32 H 7.940744 8.373413 8.098317 7.350621 6.863342 33 H 9.044907 10.002147 10.062756 9.176472 8.129759 34 H 5.095211 5.981314 5.821098 4.711790 3.530222 35 H 6.793312 8.061526 8.386156 7.534947 6.162567 36 H 2.942464 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242450 9.030475 8.656127 7.397792 6.423748 42 H 11.897784 12.889495 12.723565 11.533888 10.422746 43 H 11.020913 12.176327 12.284285 11.254738 9.999555 44 H 6.997726 8.150145 8.470740 7.718426 6.494133 45 H 5.340751 6.428808 6.725060 6.024373 4.851025 46 H 6.462642 7.449655 7.320059 6.160146 4.928734 47 H 6.816857 7.974125 8.116870 7.144095 5.827915 48 H 7.844603 8.946754 8.938873 7.825386 6.543246 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720685 2.393949 1.384266 32 H 5.566434 5.501267 6.282303 7.050981 7.102983 33 H 3.044374 3.530711 3.905658 3.892688 3.446256 34 H 3.196982 3.608851 4.993297 5.876875 5.635211 35 H 2.757778 4.039490 4.998060 5.054810 4.098668 36 H 7.296750 8.317014 9.605661 10.030728 9.208127 37 H 8.305067 9.120022 10.488721 11.129229 10.479329 38 H 10.015562 10.600510 11.984761 12.809241 12.338355 39 H 8.135295 8.179780 9.467712 10.597812 10.570805 40 H 5.900527 6.141395 7.484840 8.489607 8.322644 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750528 3.990068 4.925222 4.984126 4.055974 45 H 3.461276 4.469463 5.690259 6.121075 5.430039 46 H 3.332339 3.678561 4.771530 5.477297 5.249538 47 H 4.010723 4.743401 5.667707 5.991354 5.427276 48 H 2.669066 3.205869 3.957419 4.272392 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408641 0.000000 33 H 2.985928 4.162235 0.000000 34 H 4.435170 5.011805 4.928218 0.000000 35 H 2.823041 7.125883 4.723244 3.494280 0.000000 36 H 7.844646 8.823007 8.540658 5.240512 5.211908 37 H 9.100576 8.398319 9.217985 5.625580 6.805886 38 H 10.991383 9.119269 10.834703 7.001989 8.928466 39 H 9.425146 7.399214 9.455126 4.997838 8.072672 40 H 7.126290 6.511858 7.555928 2.755387 5.623752 41 H 3.366938 5.159985 4.110285 3.168630 4.522097 42 H 3.386794 7.810718 4.654775 6.930188 6.062228 43 H 2.135497 7.896083 3.966684 6.556837 4.571290 44 H 2.819298 5.160294 2.701178 3.632106 2.565215 45 H 4.112940 4.601904 3.798863 2.537843 3.069251 46 H 4.259603 7.385584 6.174178 2.651965 3.061315 47 H 4.434029 8.584020 6.759035 3.894345 2.513392 48 H 3.078332 7.834913 5.639195 3.746452 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726987 2.457851 0.000000 39 H 6.291332 4.956958 4.302716 0.000000 40 H 4.746936 4.297682 4.956361 2.472530 0.000000 41 H 8.220925 8.792502 10.068838 7.338577 5.459797 42 H 11.094681 12.212312 13.880676 11.576548 9.511239 43 H 9.717305 11.122331 13.085485 11.532108 9.240389 44 H 5.987274 7.000763 8.946517 8.243098 6.076019 45 H 4.834372 5.445726 7.240971 6.599234 4.560212 46 H 5.817985 6.900191 8.476781 6.381376 4.041120 47 H 5.393497 7.007563 8.908232 7.555084 5.156893 48 H 6.714566 8.126169 9.937398 8.086628 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472696 5.980988 4.535920 0.000000 45 H 4.538780 7.176202 6.086172 1.772237 0.000000 46 H 3.518011 6.437411 6.084129 4.762097 4.409460 47 H 4.912104 6.911088 6.007956 4.909444 4.851864 48 H 3.563567 5.173855 4.576157 4.425139 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729804 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5125095117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4700550271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000153 -0.000012 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1110 588. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000262 0.000001639 0.000000932 2 9 0.000000487 0.000001740 0.000001145 3 9 -0.000001315 -0.000000230 -0.000000563 4 8 -0.000000397 -0.000000361 -0.000000173 5 7 0.000001527 -0.000000197 0.000000175 6 7 0.000001441 -0.000001288 -0.000000165 7 7 0.000001906 -0.000001101 -0.000000028 8 7 -0.000000292 0.000000224 0.000000209 9 7 -0.000000226 -0.000003044 -0.000002065 10 6 0.000001809 -0.000001329 -0.000000508 11 6 0.000001687 -0.000000547 0.000000279 12 6 0.000000691 0.000000245 0.000000515 13 6 -0.000000019 0.000000460 0.000000232 14 6 -0.000000430 0.000001023 0.000000721 15 6 -0.000001501 0.000001367 0.000000309 16 6 -0.000000543 0.000001022 0.000000410 17 6 0.000000115 0.000000969 0.000000561 18 6 -0.000000102 0.000000261 0.000000241 19 6 -0.000000062 -0.000002506 -0.000001381 20 6 -0.000000079 -0.000000394 -0.000000235 21 6 0.000000373 -0.000000499 -0.000000195 22 6 0.000000342 -0.000001253 -0.000000707 23 6 -0.000000098 -0.000001782 -0.000001081 24 6 -0.000000569 -0.000001599 -0.000001215 25 6 -0.000000428 -0.000001104 -0.000000783 26 6 -0.000000330 0.000000609 0.000000264 27 6 -0.000000563 0.000000084 -0.000000246 28 6 -0.000000875 0.000000277 0.000000067 29 6 -0.000000697 0.000000994 0.000000257 30 6 -0.000000191 0.000001375 0.000000810 31 6 -0.000000238 0.000001377 0.000000804 32 1 0.000001988 -0.000002118 -0.000000709 33 1 0.000001525 0.000000055 0.000000504 34 1 -0.000000420 -0.000000206 -0.000000484 35 1 -0.000000246 0.000001713 0.000000951 36 1 0.000000431 0.000001144 0.000000797 37 1 0.000000743 -0.000000129 0.000000144 38 1 0.000000719 -0.000001338 -0.000000556 39 1 -0.000000914 -0.000002112 -0.000001587 40 1 -0.000000873 -0.000000871 -0.000000831 41 1 -0.000000911 -0.000000330 -0.000000510 42 1 -0.000000846 0.000001003 0.000000382 43 1 -0.000000033 0.000001867 0.000001144 44 1 0.000001170 0.000000793 0.000000875 45 1 0.000001087 0.000000206 0.000000482 46 1 -0.000001717 0.000000758 -0.000000065 47 1 -0.000001751 0.000001713 0.000000505 48 1 -0.000001639 0.000001419 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003044 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000062 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 DE= -4.23D-09 DEPred=-4.34D-09 R= 9.75D-01 Trust test= 9.75D-01 RLast= 4.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00001 0.00303 0.00331 0.00402 0.00498 Eigenvalues --- 0.00748 0.00852 0.00919 0.01263 0.01386 Eigenvalues --- 0.01582 0.01807 0.01884 0.01955 0.02007 Eigenvalues --- 0.02034 0.02076 0.02133 0.02160 0.02172 Eigenvalues --- 0.02183 0.02227 0.02230 0.02240 0.02258 Eigenvalues --- 0.02385 0.02417 0.02508 0.02695 0.02871 Eigenvalues --- 0.03099 0.03337 0.04024 0.04154 0.04522 Eigenvalues --- 0.04628 0.04732 0.05126 0.05181 0.05294 Eigenvalues --- 0.05340 0.05571 0.06209 0.06648 0.06950 Eigenvalues --- 0.07014 0.08184 0.08571 0.09330 0.10552 Eigenvalues --- 0.11360 0.12502 0.13601 0.13651 0.14267 Eigenvalues --- 0.14786 0.14903 0.15469 0.15722 0.15794 Eigenvalues --- 0.15899 0.15948 0.16005 0.16439 0.17084 Eigenvalues --- 0.17972 0.18921 0.19684 0.19987 0.21162 Eigenvalues --- 0.21237 0.21570 0.21730 0.22214 0.22565 Eigenvalues --- 0.22916 0.23237 0.23790 0.24354 0.24503 Eigenvalues --- 0.24884 0.25121 0.25784 0.26587 0.26969 Eigenvalues --- 0.27813 0.28677 0.29654 0.30457 0.31020 Eigenvalues --- 0.31593 0.32284 0.33514 0.33936 0.34272 Eigenvalues --- 0.34449 0.34637 0.34839 0.35100 0.35219 Eigenvalues --- 0.35358 0.35465 0.35490 0.35557 0.35609 Eigenvalues --- 0.35656 0.35900 0.36295 0.36570 0.37144 Eigenvalues --- 0.37458 0.38195 0.38907 0.39270 0.41233 Eigenvalues --- 0.42788 0.43304 0.43440 0.43816 0.44741 Eigenvalues --- 0.45012 0.45922 0.46304 0.46409 0.46977 Eigenvalues --- 0.47811 0.48423 0.49167 0.49813 0.50151 Eigenvalues --- 0.51439 0.52505 0.53674 0.54654 0.60453 Eigenvalues --- 0.61385 0.65049 1.25387 Eigenvalue 1 is 7.33D-06 Eigenvector: D57 D59 D54 D58 D56 1 -0.27371 -0.27095 -0.27074 -0.27058 -0.26797 D55 D60 D62 D61 D15 1 -0.26761 -0.26045 -0.25768 -0.25732 -0.21646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-2.22215342D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.09503 0.00302 0.34330 0.16772 0.39092 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00001 0.00001 3.14226 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12786 0.00000 0.00000 -0.00001 -0.00001 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11272 D5 1.25627 0.00000 0.00000 0.00000 0.00000 1.25627 D6 -0.85777 0.00000 0.00000 0.00000 0.00000 -0.85777 D7 -2.95837 0.00000 0.00000 0.00000 0.00000 -2.95838 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08614 0.00000 0.00000 0.00000 0.00000 3.08614 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D11 -3.14113 0.00000 0.00000 0.00000 -0.00001 -3.14113 D12 -3.08075 0.00000 0.00000 0.00000 0.00000 -3.08075 D13 0.06777 0.00000 0.00000 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0.00000 0.01614 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00001 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.737293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.927615 6.675687 2 9 0 -2.010691 10.811520 2.836269 3 9 0 2.407157 9.474659 -0.004194 4 8 0 1.072929 8.393791 4.466369 5 7 0 1.118808 11.166257 5.086161 6 7 0 2.148039 10.902791 5.922764 7 7 0 2.708313 12.540776 4.467660 8 7 0 -0.510847 7.358519 6.485689 9 7 0 3.788347 4.283116 11.980824 10 6 0 3.072207 11.751572 5.513049 11 6 0 1.473265 12.138033 4.227287 12 6 0 -0.104763 10.395530 5.143724 13 6 0 -0.064915 9.168877 4.191184 14 6 0 -1.364989 8.318335 4.370708 15 6 0 -1.372420 7.102776 3.432554 16 6 0 -1.498524 7.858758 5.799097 17 6 0 -2.208941 7.236673 8.039749 18 6 0 -0.890534 7.008250 7.764944 19 6 0 2.997322 4.745881 11.270067 20 6 0 0.110084 6.430790 8.681515 21 6 0 -0.108085 6.400837 10.064236 22 6 0 0.832873 5.846108 10.916736 23 6 0 2.017502 5.318134 10.390660 24 6 0 2.251340 5.350709 9.011690 25 6 0 1.301007 5.904254 8.167973 26 6 0 0.060033 9.653237 2.749264 27 6 0 1.185286 9.327924 1.994026 28 6 0 1.309292 9.803254 0.698686 29 6 0 0.347726 10.603657 0.104566 30 6 0 -0.780534 10.934497 0.846707 31 6 0 -0.902825 10.458346 2.140739 32 1 0 4.040941 11.807699 5.988948 33 1 0 0.809255 12.516246 3.463407 34 1 0 0.910294 7.951752 5.318837 35 1 0 -2.220216 8.955217 4.134381 36 1 0 -2.757282 7.023165 8.945074 37 1 0 -1.011163 6.828670 10.485453 38 1 0 0.658472 5.828334 11.986344 39 1 0 3.170282 4.942146 8.607168 40 1 0 1.476061 5.926028 7.098859 41 1 0 1.959714 8.708924 2.426492 42 1 0 0.479573 10.958151 -0.910417 43 1 0 -1.564776 11.557517 0.433697 44 1 0 -0.944806 11.045861 4.897817 45 1 0 -0.212245 10.060377 6.175709 46 1 0 -0.492038 6.482611 3.613550 47 1 0 -2.267993 6.499905 3.599360 48 1 0 -1.364270 7.424927 2.388893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901250 0.000000 3 F 8.727650 5.419668 0.000000 4 O 4.650505 4.243978 4.788984 0.000000 5 N 5.469857 3.870609 5.516616 2.841270 0.000000 6 N 5.987075 5.179751 6.102092 3.093870 1.352271 7 N 7.658813 5.284009 5.430400 4.457798 2.190519 8 N 2.553278 5.243188 7.423703 2.767271 4.371878 9 N 9.349254 12.644042 13.133943 8.985443 10.101508 10 C 7.263377 5.821057 6.005547 4.045657 2.083410 11 C 6.608065 3.979009 5.086368 3.773165 1.344490 12 C 4.096011 3.021582 5.801620 2.419241 1.447224 13 C 4.035469 2.884461 4.879123 1.403985 2.488315 14 C 2.848651 2.997901 5.891174 2.440960 3.846008 15 C 3.717978 3.810213 5.632252 2.952156 5.045047 16 C 1.733641 4.214199 7.179391 2.945301 4.277646 17 C 1.718208 6.316252 9.540542 4.987849 5.936263 18 C 2.539790 6.325461 8.793033 4.081116 5.338759 19 C 8.192150 11.532611 12.240041 7.956183 9.109925 20 C 3.986312 7.606273 9.485948 4.748462 6.030650 21 C 4.704671 8.678568 10.823497 6.058281 6.999694 22 C 6.078952 9.901269 11.615139 6.939420 7.898186 23 C 6.761055 10.172142 11.201853 6.741596 7.946440 24 C 6.292583 9.280150 9.915513 5.595439 7.107250 25 C 4.975565 7.967162 8.986415 4.466731 6.100773 26 C 5.264346 2.374255 3.622486 2.358095 2.978476 27 C 6.429138 3.622802 2.346781 2.645318 3.597942 28 C 7.599284 4.075309 1.344366 4.029626 4.598260 29 C 7.842118 3.614904 2.351110 4.943152 5.072215 30 C 6.921830 2.342384 3.607843 4.795046 4.651256 31 C 5.598004 1.354939 4.065016 3.684366 3.641929 32 H 8.062123 6.895941 6.635516 4.773061 3.124954 33 H 6.769684 3.354323 4.881474 4.250893 2.133454 34 H 4.132125 4.782632 5.735372 0.973935 3.229653 35 H 2.847951 2.274832 6.229783 3.357115 4.116268 36 H 2.454289 7.226793 10.619352 6.050449 6.861522 37 H 4.432631 8.681715 11.345433 6.559148 7.245950 38 H 6.777952 10.755485 12.654113 7.956341 8.736009 39 H 7.115137 9.726013 9.761229 5.784372 7.439462 40 H 4.914738 7.361735 7.994565 3.630754 5.624819 41 H 6.572050 4.511423 2.587429 2.246507 3.717451 42 H 8.876335 4.501174 2.595682 5.986471 6.034142 43 H 7.360529 2.554936 4.506251 5.764468 5.385176 44 H 4.132538 2.332597 6.142803 3.360190 2.075685 45 H 3.539662 3.866586 6.737620 2.711278 2.044942 46 H 4.209239 4.652949 5.517767 2.613241 5.167199 47 H 3.468032 4.386175 6.609976 3.937038 5.954480 48 H 4.613119 3.476639 4.914460 3.345825 5.238175 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466365 6.425824 0.000000 9 N 9.121996 11.216197 7.624807 0.000000 10 C 1.319993 1.359449 5.751801 9.905696 0.000000 11 C 2.203585 1.321107 5.646311 11.277263 2.087858 12 C 2.437075 3.601741 3.345028 9.963125 3.473959 13 C 3.301817 4.374579 2.956519 9.969794 4.273076 14 C 4.629217 5.867725 2.474662 10.037616 5.725449 15 C 5.747598 6.877184 3.182663 10.375785 6.759768 16 C 4.751721 6.433622 1.302749 8.885380 6.010608 17 C 6.074974 8.066766 2.305096 7.760351 7.393175 18 C 5.272001 7.377847 1.379616 6.862356 6.578255 19 C 8.198931 10.349718 6.482546 1.159762 9.067997 20 C 5.635845 7.863796 2.463308 5.387724 6.864697 21 C 6.519929 8.772264 3.726307 4.831174 7.710896 22 C 7.227687 9.482955 4.871051 3.508569 8.311976 23 C 7.153148 9.366201 5.079815 2.595337 8.142028 24 C 6.354349 8.517869 4.247547 3.509687 7.340664 25 C 5.544709 7.727629 2.868411 4.832472 6.661598 26 C 3.999032 4.278335 4.421822 11.311951 4.595075 27 C 4.340747 4.331385 5.189457 11.487479 4.670981 28 C 5.404023 4.863789 6.540569 12.802511 5.484697 29 C 6.097707 5.325541 7.210187 13.886418 6.163781 30 C 5.860367 5.278587 6.682699 13.750786 6.106224 31 C 4.879449 4.774033 5.351745 12.528681 5.370828 32 H 2.099123 2.151190 6.384413 9.622149 1.080776 33 H 3.231721 2.148382 6.122010 12.214984 3.147493 34 H 3.256589 5.001651 1.932126 8.131677 4.376096 35 H 5.106174 6.103909 3.316630 10.931516 6.142481 36 H 6.946080 8.964597 3.347761 7.718090 8.253458 37 H 6.884559 9.092662 4.065608 5.634828 8.101461 38 H 8.045863 10.285394 5.828034 3.490537 9.100242 39 H 6.616668 8.665341 4.887765 3.492546 7.480072 40 H 5.157803 7.224718 2.525037 5.646186 6.244953 41 H 4.131881 4.405662 4.940076 10.687233 4.474615 42 H 7.034146 6.032884 8.284966 14.889196 6.972243 43 H 6.659093 5.958098 7.441032 14.659774 6.880340 44 H 3.261391 3.970527 4.038087 10.876877 4.124673 45 H 2.518845 4.195172 2.735925 9.114870 3.753249 46 H 5.642736 6.904572 3.002791 9.652500 6.638817 47 H 6.654694 7.874623 3.486500 10.575555 7.730456 48 H 6.076191 6.861422 4.185270 11.332502 6.939923 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344128 1.553576 0.000000 14 C 4.760919 2.549600 1.563918 0.000000 15 C 5.838093 3.921388 2.560050 1.535503 0.000000 16 C 5.441904 2.967709 2.521315 1.506432 2.487556 17 C 7.219199 4.774191 4.810583 3.917156 4.684436 18 C 6.664625 4.354526 4.256960 3.669096 4.360131 19 C 10.323149 8.892331 8.891050 8.910294 9.277726 20 C 7.366887 5.318016 5.262206 4.931706 5.495541 21 C 8.335830 6.337904 6.492814 6.137822 6.787522 22 C 9.205821 7.409728 7.555121 7.334370 7.902879 23 C 9.208387 7.603572 7.589347 7.528763 7.943032 24 C 8.340484 6.779573 6.571204 6.589640 6.879544 25 C 7.376901 5.594089 5.323378 5.230157 5.568470 26 C 3.218072 2.512289 1.526221 2.538057 3.003940 27 C 3.600985 3.567156 2.532944 3.629296 3.682730 28 C 4.234277 4.701989 3.806366 4.779174 4.685957 29 C 4.540701 5.063711 4.350783 5.133815 5.127433 30 C 4.237503 4.383093 3.849033 4.427694 4.660367 31 C 3.580619 3.107856 2.563036 3.125061 3.626176 32 H 3.131378 4.460436 5.201288 6.634640 7.614192 33 H 1.080494 2.855929 3.535352 4.813833 5.836635 34 H 4.362724 2.651991 1.924584 2.492036 3.080520 35 H 4.876552 2.751076 2.166610 1.092192 2.154728 36 H 8.143520 5.732274 5.869615 4.953864 5.684369 37 H 8.574751 6.486766 6.781576 6.303523 7.067462 38 H 10.033900 8.262158 8.511582 8.263922 8.883470 39 H 8.593254 7.242981 6.916117 7.065050 7.216724 40 H 6.843606 5.128159 4.620092 4.608416 4.789610 41 H 3.903624 3.806580 2.724852 3.871199 3.833404 42 H 5.364284 6.108241 5.433627 6.185573 6.095505 43 H 4.894692 5.066182 4.698286 5.102183 5.373533 44 H 2.736698 1.090446 2.190115 2.809590 4.228210 45 H 3.309675 1.090355 2.180555 2.760718 4.197417 46 H 6.018545 4.219283 2.780669 2.169151 1.091988 47 H 6.795571 4.715985 3.511014 2.171884 1.092396 48 H 5.800402 4.242633 2.824524 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735254 6.613938 5.702598 0.000000 20 C 3.596532 2.537556 1.474720 4.227962 0.000000 21 C 4.717018 3.034924 2.503581 3.719740 1.400147 22 C 5.972972 4.411729 3.775513 2.453606 2.420845 23 C 6.316618 5.202922 4.267031 1.435575 2.792387 24 C 5.538280 4.939194 3.764729 2.454093 2.420860 25 C 4.155603 3.756530 2.486783 3.720525 1.399737 26 C 3.866618 6.243176 5.749485 10.262256 6.751168 27 C 4.882607 7.241883 6.556936 10.503501 7.366950 28 C 6.138329 8.535602 7.910959 11.839787 8.748552 29 C 6.585650 8.991120 8.552287 12.884188 9.541139 30 C 5.873827 8.213044 7.955471 12.697149 9.080792 31 C 4.527284 6.847148 6.598105 11.453735 7.747835 32 H 6.805576 8.010062 7.106920 8.879676 7.184198 33 H 5.698551 7.610933 7.192393 11.229878 8.046755 34 H 2.457987 4.200515 3.180663 7.074634 3.776409 35 H 2.119986 4.266781 4.328940 9.790773 5.699075 36 H 3.489965 1.079758 2.208547 6.611133 2.939755 37 H 4.822918 2.753653 2.729097 4.584930 2.160948 38 H 6.859831 5.077508 4.648854 2.674878 3.403760 39 H 6.179777 5.875616 4.633396 2.675718 3.403880 40 H 3.777960 4.022723 2.686195 4.594123 2.150692 41 H 4.904759 7.145198 6.286117 9.746341 6.909148 42 H 7.650927 10.058974 9.630202 13.903077 10.613136 43 H 6.517110 8.771354 8.654340 13.588158 9.854693 44 H 3.358055 5.097027 4.952339 9.789571 6.060366 45 H 2.577495 3.928707 3.507310 8.031044 4.422314 46 H 2.771896 4.807036 4.203470 8.591514 5.103871 47 H 2.697667 4.501485 4.416775 9.467835 5.611446 48 H 3.440309 5.716737 5.412945 10.250660 6.539046 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788818 2.426245 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007196 9.044286 9.000875 7.907689 6.705020 27 C 8.681528 9.584466 9.342081 8.136481 7.060632 28 C 10.064736 10.967885 10.702907 9.477270 8.425705 29 C 10.819726 11.822548 11.684547 10.514469 9.381453 30 C 10.294129 11.397380 11.421891 10.345912 9.123436 31 C 8.937382 10.064965 10.149448 9.123962 7.869192 32 H 7.940816 8.373492 8.098385 7.350671 6.863385 33 H 9.044926 10.002170 10.062779 9.176490 8.129772 34 H 5.095218 5.981321 5.821104 4.711793 3.530224 35 H 6.793315 8.061529 8.386159 7.534947 6.162569 36 H 2.942458 4.261705 5.272136 5.280894 4.280837 37 H 1.084442 2.133519 3.385782 3.873018 3.401675 38 H 2.147061 1.083879 2.157191 3.407920 3.872799 39 H 3.872792 3.408039 2.156644 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242462 9.030488 8.656141 7.397803 6.423758 42 H 11.897791 12.889505 12.723575 11.533896 10.422753 43 H 11.020915 12.176330 12.284288 11.254740 9.999555 44 H 6.997730 8.150151 8.470741 7.718423 6.494129 45 H 5.340760 6.428815 6.725062 6.024368 4.851021 46 H 6.462619 7.449634 7.320042 6.160133 4.928719 47 H 6.816864 7.974134 8.116885 7.144113 5.827932 48 H 7.844594 8.946743 8.938862 7.825373 6.543234 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720685 2.393949 1.384266 32 H 5.566408 5.501223 6.282243 7.050922 7.102939 33 H 3.044365 3.530705 3.905642 3.892661 3.446226 34 H 3.196983 3.608855 4.993300 5.876878 5.635212 35 H 2.757774 4.039489 4.998059 5.054808 4.098663 36 H 7.296753 8.317020 9.605666 10.030731 9.208127 37 H 8.305075 9.120033 10.488730 11.129237 10.479334 38 H 10.015571 10.600523 11.984772 12.809251 12.338361 39 H 8.135298 8.179787 9.467721 10.597819 10.570808 40 H 5.900525 6.141398 7.484845 8.489610 8.322643 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162386 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750524 3.990062 4.925213 4.984118 4.055968 45 H 3.461276 4.469458 5.690252 6.121070 5.430037 46 H 3.332363 3.678598 4.771571 5.477334 5.249566 47 H 4.010719 4.743408 5.667715 5.991356 5.427268 48 H 2.669058 3.205862 3.957420 4.272399 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408611 0.000000 33 H 2.985903 4.162234 0.000000 34 H 4.435169 5.011819 4.928228 0.000000 35 H 2.823035 7.125880 4.723222 3.494277 0.000000 36 H 7.844645 8.823054 8.540655 5.240513 5.211912 37 H 9.100579 8.398396 9.218003 5.625588 6.805889 38 H 10.991388 9.119357 10.834729 7.001998 8.928469 39 H 9.425146 7.399253 9.455143 4.997840 8.072673 40 H 7.126287 6.511880 7.555933 2.755382 5.623751 41 H 3.366937 5.159942 4.110286 3.168635 4.522097 42 H 3.386795 7.810653 4.654748 6.930191 6.062227 43 H 2.135497 7.896041 3.966651 6.556836 4.571283 44 H 2.819293 5.160294 2.701165 3.632101 2.565209 45 H 4.112939 4.601913 3.798860 2.537839 3.069259 46 H 4.259624 7.385593 6.174193 2.651964 3.061314 47 H 4.434018 8.584024 6.759016 3.894351 2.513381 48 H 3.078334 7.834883 5.639177 3.746432 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726978 2.457850 0.000000 39 H 6.291331 4.956956 4.302714 0.000000 40 H 4.746937 4.297682 4.956360 2.472531 0.000000 41 H 8.220933 8.792515 10.068853 7.338587 5.459802 42 H 11.094685 12.212320 13.880686 11.576556 9.511243 43 H 9.717301 11.122332 13.085489 11.532109 9.240386 44 H 5.987273 7.000770 8.946525 8.243093 6.076008 45 H 4.834382 5.445741 7.240981 6.599226 4.560200 46 H 5.817961 6.900166 8.476758 6.381367 4.041110 47 H 5.393502 7.007567 8.908239 7.555104 5.156914 48 H 6.714567 8.126161 9.937387 8.086614 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472690 5.980980 4.535914 0.000000 45 H 4.538773 7.176196 6.086170 1.772240 0.000000 46 H 3.518049 6.437450 6.084152 4.762099 4.409462 47 H 4.912117 6.911089 6.007942 4.909432 4.851870 48 H 3.563556 5.173864 4.576165 4.425134 4.755286 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729802 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5129807170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4705261718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3670 3571. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3673 3672. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000522 0.000001469 0.000000425 2 9 0.000000401 0.000001672 0.000001120 3 9 -0.000001544 -0.000000336 -0.000000423 4 8 -0.000000387 0.000000099 -0.000000970 5 7 0.000002372 0.000000638 0.000000038 6 7 0.000001041 -0.000001122 0.000000057 7 7 0.000001299 -0.000001103 -0.000000058 8 7 0.000000128 0.000000243 0.000000784 9 7 -0.000000065 -0.000002537 -0.000001923 10 6 0.000001689 -0.000001524 -0.000000527 11 6 0.000002492 -0.000000232 -0.000000331 12 6 0.000000071 0.000000662 0.000000363 13 6 0.000000081 -0.000000622 0.000000316 14 6 -0.000000501 0.000001158 0.000000917 15 6 -0.000001368 0.000001181 0.000000153 16 6 -0.000002175 0.000001603 -0.000000380 17 6 0.000000734 0.000001384 0.000000682 18 6 -0.000000549 -0.000000374 0.000000809 19 6 0.000000071 -0.000003575 -0.000001247 20 6 0.000000625 -0.000000367 -0.000000377 21 6 0.000000007 -0.000000419 -0.000000136 22 6 0.000000014 -0.000000873 -0.000000289 23 6 -0.000000204 -0.000001539 -0.000001641 24 6 0.000000081 -0.000001976 -0.000001236 25 6 -0.000001020 -0.000000639 -0.000000953 26 6 -0.000000194 0.000000506 0.000000771 27 6 -0.000000674 0.000000074 -0.000000026 28 6 -0.000000678 0.000000595 -0.000000595 29 6 -0.000000694 0.000000587 0.000000288 30 6 -0.000000317 0.000001436 0.000001100 31 6 -0.000000327 0.000001632 0.000000147 32 1 0.000002071 -0.000002158 -0.000000587 33 1 0.000001653 -0.000000123 0.000001054 34 1 -0.000000262 -0.000000491 -0.000000160 35 1 -0.000000325 0.000001612 0.000001295 36 1 0.000000417 0.000001144 0.000000507 37 1 0.000000785 -0.000000202 0.000000150 38 1 0.000000764 -0.000001262 -0.000000433 39 1 -0.000000842 -0.000002137 -0.000001655 40 1 -0.000000878 -0.000001123 -0.000000671 41 1 -0.000000712 -0.000000539 -0.000000402 42 1 -0.000000868 0.000001053 0.000000539 43 1 0.000000116 0.000001930 0.000001110 44 1 0.000001325 0.000000612 0.000001396 45 1 0.000001015 0.000000192 0.000000374 46 1 -0.000001679 0.000000832 -0.000000173 47 1 -0.000001754 0.000001623 0.000000478 48 1 -0.000001758 0.000001333 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001354 RMS 0.000000262 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -1.18D-11 DEPred=-6.74D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00041 0.00221 0.00314 0.00402 0.00570 Eigenvalues --- 0.00694 0.00878 0.00911 0.01126 0.01347 Eigenvalues --- 0.01583 0.01723 0.01839 0.01914 0.01971 Eigenvalues --- 0.02012 0.02096 0.02131 0.02148 0.02172 Eigenvalues --- 0.02186 0.02198 0.02222 0.02237 0.02244 Eigenvalues --- 0.02340 0.02409 0.02503 0.02621 0.02824 Eigenvalues --- 0.03066 0.03235 0.03764 0.04054 0.04335 Eigenvalues --- 0.04513 0.04826 0.05151 0.05203 0.05333 Eigenvalues --- 0.05418 0.05733 0.06072 0.06491 0.06986 Eigenvalues --- 0.07208 0.08184 0.08562 0.08907 0.11152 Eigenvalues --- 0.11479 0.12996 0.13222 0.13877 0.14263 Eigenvalues --- 0.14584 0.14870 0.15241 0.15664 0.15714 Eigenvalues --- 0.15945 0.15960 0.16027 0.16445 0.17114 Eigenvalues --- 0.18229 0.18730 0.19168 0.20162 0.20801 Eigenvalues --- 0.21243 0.21488 0.21818 0.22171 0.22459 Eigenvalues --- 0.22804 0.22998 0.23301 0.24153 0.24464 Eigenvalues --- 0.24919 0.25016 0.25634 0.26869 0.27631 Eigenvalues --- 0.28019 0.29008 0.29505 0.29631 0.31335 Eigenvalues --- 0.31984 0.32483 0.33930 0.34276 0.34469 Eigenvalues --- 0.34584 0.34747 0.34856 0.35170 0.35379 Eigenvalues --- 0.35401 0.35479 0.35556 0.35574 0.35609 Eigenvalues --- 0.35879 0.36085 0.36459 0.36685 0.36923 Eigenvalues --- 0.37551 0.38391 0.38642 0.39213 0.41094 Eigenvalues --- 0.42436 0.43291 0.43571 0.43787 0.44147 Eigenvalues --- 0.44984 0.45473 0.46309 0.46705 0.47799 Eigenvalues --- 0.47931 0.48316 0.48742 0.49644 0.50183 Eigenvalues --- 0.50932 0.52709 0.53708 0.54381 0.59418 Eigenvalues --- 0.61154 0.64550 1.27335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-3.72117783D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04208 0.56671 0.00504 0.30936 0.07682 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 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 0.000118 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.972606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992634 7.927615 6.675684 2 9 0 -2.010693 10.811523 2.836261 3 9 0 2.407148 9.474637 -0.004200 4 8 0 1.072927 8.393796 4.466366 5 7 0 1.118807 11.166258 5.086172 6 7 0 2.148020 10.902792 5.922796 7 7 0 2.708328 12.540768 4.467693 8 7 0 -0.510849 7.358522 6.485686 9 7 0 3.788357 4.283123 11.980816 10 6 0 3.072200 11.751567 5.513094 11 6 0 1.473285 12.138026 4.227298 12 6 0 -0.104770 10.395535 5.143722 13 6 0 -0.064919 9.168879 4.191182 14 6 0 -1.364993 8.318335 4.370705 15 6 0 -1.372421 7.102778 3.432548 16 6 0 -1.498529 7.858758 5.799093 17 6 0 -2.208939 7.236680 8.039748 18 6 0 -0.890532 7.008255 7.764942 19 6 0 2.997327 4.745881 11.270059 20 6 0 0.110089 6.430797 8.681512 21 6 0 -0.108078 6.400847 10.064233 22 6 0 0.832882 5.846117 10.916732 23 6 0 2.017508 5.318137 10.390653 24 6 0 2.251343 5.350710 9.011683 25 6 0 1.301009 5.904257 8.167967 26 6 0 0.060030 9.653237 2.749261 27 6 0 1.185281 9.327919 1.994023 28 6 0 1.309287 9.803242 0.698681 29 6 0 0.347722 10.603645 0.104559 30 6 0 -0.780536 10.934492 0.846699 31 6 0 -0.902828 10.458347 2.140733 32 1 0 4.040925 11.807693 5.989010 33 1 0 0.809287 12.516239 3.463407 34 1 0 0.910292 7.951754 5.318832 35 1 0 -2.220221 8.955217 4.134381 36 1 0 -2.757280 7.023174 8.945073 37 1 0 -1.011154 6.828681 10.485452 38 1 0 0.658485 5.828346 11.986341 39 1 0 3.170282 4.942142 8.607158 40 1 0 1.476058 5.926025 7.098853 41 1 0 1.959709 8.708918 2.426491 42 1 0 0.479569 10.958135 -0.910425 43 1 0 -1.564775 11.557513 0.433687 44 1 0 -0.944809 11.045868 4.897815 45 1 0 -0.212258 10.060379 6.175706 46 1 0 -0.492026 6.482626 3.613528 47 1 0 -2.267982 6.499892 3.599365 48 1 0 -1.364293 7.424931 2.388886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727644 5.419668 0.000000 4 O 4.650505 4.243979 4.788979 0.000000 5 N 5.469854 3.870620 5.516637 2.841269 0.000000 6 N 5.987057 5.179761 6.102136 3.093878 1.352270 7 N 7.658810 5.284033 5.430441 4.457792 2.190519 8 N 2.553277 5.243191 7.423697 2.767272 4.371872 9 N 9.349256 12.644045 13.133932 8.985441 10.101493 10 C 7.263363 5.821074 6.005600 4.045659 2.083409 11 C 6.608070 3.979031 5.086386 3.773155 1.344490 12 C 4.096010 3.021583 5.801628 2.419243 1.447227 13 C 4.035468 2.884462 4.879122 1.403985 2.488320 14 C 2.848650 2.997905 5.891169 2.440962 3.846012 15 C 3.717980 3.810215 5.632237 2.952157 5.045052 16 C 1.733639 4.214203 7.179386 2.945303 4.277646 17 C 1.718209 6.316255 9.540535 4.987847 5.936251 18 C 2.539791 6.325465 8.793026 4.081115 5.338749 19 C 8.192152 11.532616 12.240031 7.956183 9.109914 20 C 3.986314 7.606276 9.485939 4.748460 6.030636 21 C 4.704674 8.678571 10.823488 6.058279 6.999677 22 C 6.078955 9.901271 11.615129 6.939417 7.898169 23 C 6.761057 10.172145 11.201843 6.741594 7.946427 24 C 6.292585 9.280154 9.915503 5.595439 7.107241 25 C 4.975566 7.967165 8.986405 4.466730 6.100764 26 C 5.264345 2.374255 3.622487 2.358093 2.978488 27 C 6.429135 3.622802 2.346781 2.645314 3.597957 28 C 7.599281 4.075310 1.344366 4.029622 4.598279 29 C 7.842117 3.614904 2.351110 4.943148 5.072235 30 C 6.921831 2.342384 3.607843 4.795044 4.651273 31 C 5.598006 1.354938 4.065017 3.684365 3.641944 32 H 8.062102 6.895960 6.635582 4.773066 3.124954 33 H 6.769697 3.354348 4.881475 4.250878 2.133452 34 H 4.132125 4.782634 5.735366 0.973935 3.229650 35 H 2.847948 2.274839 6.229783 3.357117 4.116274 36 H 2.454288 7.226795 10.619344 6.050447 6.861509 37 H 4.432635 8.681718 11.345425 6.559144 7.245932 38 H 6.777956 10.755488 12.654104 7.956339 8.735991 39 H 7.115137 9.726016 9.761218 5.784373 7.439456 40 H 4.914738 7.361740 7.994557 3.630757 5.624816 41 H 6.572045 4.511424 2.587428 2.246503 3.717464 42 H 8.876333 4.501173 2.595683 5.986467 6.034162 43 H 7.360534 2.554938 4.506250 5.764467 5.385193 44 H 4.132542 2.332601 6.142812 3.360192 2.075689 45 H 3.539655 3.866585 6.737628 2.711281 2.044941 46 H 4.209255 4.652939 5.517726 2.613232 5.167191 47 H 3.468032 4.386193 6.609964 3.937034 5.954485 48 H 4.613114 3.476634 4.914460 3.345842 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466350 6.425812 0.000000 9 N 9.121970 11.216157 7.624808 0.000000 10 C 1.319993 1.359449 5.751784 9.905654 0.000000 11 C 2.203584 1.321106 5.646305 11.277238 2.087858 12 C 2.437074 3.601744 3.345028 9.963125 3.473959 13 C 3.301824 4.374584 2.956518 9.969792 4.273084 14 C 4.629219 5.867732 2.474662 10.037616 5.725453 15 C 5.747604 6.877192 3.182667 10.375788 6.759775 16 C 4.751712 6.433621 1.302750 8.885383 6.010601 17 C 6.074945 8.066748 2.305095 7.760353 7.393146 18 C 5.271976 7.377828 1.379616 6.862357 6.578228 19 C 8.198909 10.349684 6.482547 1.159762 9.067960 20 C 5.635816 7.863769 2.463308 5.387724 6.864661 21 C 6.519892 8.772231 3.726307 4.831175 7.710853 22 C 7.227652 9.482919 4.871052 3.508570 8.311931 23 C 7.153122 9.366167 5.079815 2.595338 8.141990 24 C 6.354331 8.517841 4.247549 3.509688 7.340634 25 C 5.544690 7.727604 2.868411 4.832473 6.661570 26 C 3.999052 4.278355 4.421821 11.311948 4.595098 27 C 4.340778 4.331410 5.189453 11.487471 4.671016 28 C 5.404060 4.863827 6.540565 12.802503 5.484743 29 C 6.097741 5.325584 7.210184 13.886412 6.163826 30 C 5.860393 5.278625 6.682699 13.750783 6.106260 31 C 4.879468 4.774062 5.351746 12.528681 5.370855 32 H 2.099123 2.151190 6.384392 9.622094 1.080776 33 H 3.231719 2.148382 6.122007 12.214962 3.147492 34 H 3.256589 5.001641 1.932127 8.131675 4.376090 35 H 5.106174 6.103922 3.316629 10.931515 6.142487 36 H 6.946047 8.964577 3.347759 7.718094 8.253425 37 H 6.884518 9.092629 4.065607 5.634829 8.101416 38 H 8.045825 10.285355 5.828034 3.490537 9.100193 39 H 6.616658 8.665315 4.887766 3.492548 7.480049 40 H 5.157796 7.224701 2.525039 5.646186 6.244938 41 H 4.131912 4.405679 4.940070 10.687223 4.474647 42 H 7.034182 6.032930 8.284963 14.889189 6.972293 43 H 6.659116 5.958138 7.441034 14.659774 6.880375 44 H 3.261388 3.970534 4.038090 10.876878 4.124675 45 H 2.518836 4.195171 2.735924 9.114873 3.753243 46 H 5.642733 6.904560 3.002805 9.652512 6.638810 47 H 6.654693 7.874632 3.486490 10.575539 7.730459 48 H 6.076214 6.861447 4.185277 11.332514 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344131 1.553578 0.000000 14 C 4.760927 2.549603 1.563919 0.000000 15 C 5.838098 3.921390 2.560051 1.535504 0.000000 16 C 5.441907 2.967712 2.521315 1.506431 2.487558 17 C 7.219192 4.774186 4.810579 3.917155 4.684441 18 C 6.664616 4.354524 4.256958 3.669097 4.360137 19 C 10.323130 8.892334 8.891050 8.910295 9.277729 20 C 7.366871 5.318013 5.262203 4.931706 5.495545 21 C 8.335811 6.337900 6.492811 6.137822 6.787527 22 C 9.205800 7.409725 7.555118 7.334370 7.902884 23 C 9.208367 7.603572 7.589345 7.528763 7.943034 24 C 8.340466 6.779575 6.571203 6.589640 6.879546 25 C 7.376885 5.594091 5.323377 5.230157 5.568472 26 C 3.218083 2.512291 1.526221 2.538057 3.003937 27 C 3.600995 3.567161 2.532943 3.629293 3.682722 28 C 4.234295 4.701995 3.806367 4.779172 4.685946 29 C 4.540727 5.063716 4.350783 5.133813 5.127423 30 C 4.237529 4.383097 3.849033 4.427695 4.660361 31 C 3.580641 3.107859 2.563037 3.125063 3.626175 32 H 3.131378 4.460436 5.201297 6.634642 7.614200 33 H 1.080494 2.855931 3.535351 4.813842 5.836639 34 H 4.362715 2.651995 1.924585 2.492037 3.080521 35 H 4.876566 2.751076 2.166611 1.092192 2.154731 36 H 8.143512 5.732268 5.869611 4.953862 5.684373 37 H 8.574734 6.486760 6.781572 6.303523 7.067468 38 H 10.033878 8.262155 8.511579 8.263923 8.883476 39 H 8.593237 7.242986 6.916117 7.065050 7.216723 40 H 6.843595 5.128164 4.620094 4.608417 4.789611 41 H 3.903626 3.806585 2.724852 3.871197 3.833396 42 H 5.364310 6.108246 5.433627 6.185571 6.095495 43 H 4.894721 5.066186 4.698288 5.102185 5.373530 44 H 2.736710 1.090445 2.190119 2.809596 4.228216 45 H 3.309677 1.090355 2.180555 2.760715 4.197416 46 H 6.018531 4.219279 2.780658 2.169151 1.091988 47 H 6.795582 4.715989 3.511015 2.171886 1.092396 48 H 5.800420 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613940 5.702599 0.000000 20 C 3.596535 2.537557 1.474720 4.227962 0.000000 21 C 4.717020 3.034926 2.503581 3.719741 1.400148 22 C 5.972975 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538282 4.939195 3.764731 2.454093 2.420861 25 C 4.155605 3.756531 2.486784 3.720525 1.399737 26 C 3.866618 6.243174 5.749483 10.262254 6.751165 27 C 4.882604 7.241878 6.556931 10.503496 7.366944 28 C 6.138327 8.535597 7.910955 11.839781 8.748546 29 C 6.585648 8.991117 8.552285 12.884184 9.541134 30 C 5.873828 8.213044 7.955471 12.697148 9.080791 31 C 4.527286 6.847148 6.598107 11.453736 7.747835 32 H 6.805565 8.010024 7.106886 8.879627 7.184153 33 H 5.698559 7.610934 7.192390 11.229862 8.046744 34 H 2.457990 4.200513 3.180662 7.074633 3.776407 35 H 2.119983 4.266777 4.328938 9.790772 5.699073 36 H 3.489963 1.079757 2.208547 6.611137 2.939758 37 H 4.822920 2.753655 2.729097 4.584931 2.160949 38 H 6.859834 5.077511 4.648855 2.674879 3.403760 39 H 6.179779 5.875617 4.633397 2.675719 3.403881 40 H 3.777962 4.022723 2.686196 4.594122 2.150692 41 H 4.904755 7.145191 6.286111 9.746333 6.909140 42 H 7.650924 10.058971 9.630199 13.903072 10.613131 43 H 6.517113 8.771357 8.654343 13.588159 9.854694 44 H 3.358061 5.097026 4.952341 9.789575 6.060367 45 H 2.577493 3.928697 3.507306 8.031050 4.422311 46 H 2.771908 4.807058 4.203490 8.591527 5.103889 47 H 2.697661 4.501482 4.416767 9.467818 5.611436 48 H 3.440310 5.716739 5.412951 10.250671 6.539055 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007192 9.044283 9.000872 7.907688 6.705018 27 C 8.681522 9.584459 9.342074 8.136475 7.060626 28 C 10.064730 10.967879 10.702901 9.477263 8.425699 29 C 10.819722 11.822543 11.684542 10.514464 9.381447 30 C 10.294128 11.397378 11.421889 10.345910 9.123434 31 C 8.937382 10.064964 10.149448 9.123963 7.869192 32 H 7.940759 8.373433 8.098335 7.350632 6.863349 33 H 9.044915 10.002156 10.062763 9.176475 8.129759 34 H 5.095215 5.981319 5.821102 4.711793 3.530223 35 H 6.793313 8.061527 8.386158 7.534947 6.162567 36 H 2.942462 4.261709 5.272139 5.280897 4.280838 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242454 9.030480 8.656132 7.397795 6.423750 42 H 11.897787 12.889500 12.723569 11.533890 10.422747 43 H 11.020916 12.176331 12.284288 11.254740 9.999556 44 H 6.997729 8.150150 8.470743 7.718427 6.494133 45 H 5.340756 6.428814 6.725065 6.024374 4.851024 46 H 6.462639 7.449652 7.320056 6.160144 4.928732 47 H 6.816856 7.974123 8.116869 7.144096 5.827916 48 H 7.844602 8.946752 8.938872 7.825385 6.543245 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566434 5.501264 6.282297 7.050975 7.102980 33 H 3.044367 3.530700 3.905645 3.892675 3.446247 34 H 3.196981 3.608851 4.993296 5.876875 5.635210 35 H 2.757778 4.039491 4.998061 5.054811 4.098668 36 H 7.296750 8.317014 9.605661 10.030727 9.208126 37 H 8.305071 9.120026 10.488725 11.129233 10.479333 38 H 10.015568 10.600516 11.984766 12.809247 12.338360 39 H 8.135297 8.179781 9.467714 10.597813 10.570806 40 H 5.900525 6.141394 7.484840 8.489606 8.322642 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750528 3.990068 4.925221 4.984125 4.055974 45 H 3.461276 4.469462 5.690258 6.121074 5.430039 46 H 3.332342 3.678566 4.771536 5.477302 5.249542 47 H 4.010723 4.743404 5.667711 5.991357 5.427277 48 H 2.669066 3.205871 3.957422 4.272396 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408640 0.000000 33 H 2.985921 4.162234 0.000000 34 H 4.435169 5.011813 4.928217 0.000000 35 H 2.823041 7.125884 4.723241 3.494278 0.000000 36 H 7.844645 8.823012 8.540657 5.240512 5.211907 37 H 9.100579 8.398337 9.217995 5.625585 6.805887 38 H 10.991388 9.119292 10.834715 7.001996 8.928468 39 H 9.425147 7.399224 9.455126 4.997840 8.072672 40 H 7.126289 6.511860 7.555923 2.755384 5.623751 41 H 3.366938 5.159982 4.110274 3.168630 4.522098 42 H 3.386794 7.810712 4.654763 6.930188 6.062229 43 H 2.135497 7.896080 3.966678 6.556836 4.571290 44 H 2.819299 5.160294 2.701180 3.632106 2.565215 45 H 4.112940 4.601905 3.798864 2.537844 3.069252 46 H 4.259606 7.385588 6.174175 2.651961 3.061315 47 H 4.434029 8.584024 6.759031 3.894342 2.513393 48 H 3.078334 7.834914 5.639190 3.746447 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726984 2.457852 0.000000 39 H 6.291333 4.956958 4.302716 0.000000 40 H 4.746938 4.297682 4.956361 2.472530 0.000000 41 H 8.220926 8.792507 10.068844 7.338579 5.459797 42 H 11.094681 12.212316 13.880682 11.576550 9.511238 43 H 9.717303 11.122334 13.085490 11.532109 9.240387 44 H 5.987271 7.000768 8.946524 8.243098 6.076015 45 H 4.834371 5.445734 7.240979 6.599234 4.560208 46 H 5.817983 6.900187 8.476777 6.381374 4.041120 47 H 5.393498 7.007561 8.908229 7.555084 5.156896 48 H 6.714566 8.126167 9.937397 8.086626 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472695 5.980987 4.535921 0.000000 45 H 4.538778 7.176200 6.086173 1.772237 0.000000 46 H 3.518017 6.437417 6.084132 4.762098 4.409461 47 H 4.912108 6.911090 6.007957 4.909445 4.851866 48 H 3.563569 5.173858 4.576159 4.425141 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729803 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122319052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697774131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3647 3506. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 0.000001609 0.000001090 2 9 0.000000293 0.000001705 0.000001236 3 9 -0.000001337 -0.000000099 -0.000000483 4 8 -0.000000538 -0.000000100 -0.000000280 5 7 0.000001193 -0.000000579 0.000000186 6 7 0.000001489 -0.000001017 -0.000000341 7 7 0.000001862 -0.000001128 0.000000001 8 7 -0.000000415 0.000000413 -0.000000085 9 7 -0.000000181 -0.000003183 -0.000001857 10 6 0.000001965 -0.000001701 -0.000000402 11 6 0.000001366 -0.000000325 0.000000282 12 6 0.000001079 0.000000282 0.000000457 13 6 -0.000000057 0.000000457 0.000000141 14 6 -0.000000459 0.000001218 0.000000530 15 6 -0.000001480 0.000001328 0.000000334 16 6 0.000000025 0.000000884 0.000000520 17 6 0.000000058 0.000000957 0.000000777 18 6 -0.000000053 0.000000221 0.000000073 19 6 -0.000000107 -0.000002250 -0.000001623 20 6 -0.000000062 -0.000000415 -0.000000299 21 6 0.000000444 -0.000000629 -0.000000135 22 6 0.000000383 -0.000001269 -0.000000696 23 6 -0.000000151 -0.000001792 -0.000001143 24 6 -0.000000662 -0.000001681 -0.000001133 25 6 -0.000000525 -0.000000978 -0.000000755 26 6 -0.000000271 0.000000642 0.000000256 27 6 -0.000000832 0.000000178 -0.000000101 28 6 -0.000000894 0.000000203 -0.000000141 29 6 -0.000000660 0.000000892 0.000000352 30 6 -0.000000211 0.000001431 0.000000739 31 6 0.000000157 0.000001152 0.000000810 32 1 0.000002033 -0.000002166 -0.000000710 33 1 0.000001507 0.000000128 0.000000542 34 1 -0.000000309 -0.000000372 -0.000000185 35 1 -0.000000187 0.000001601 0.000000902 36 1 0.000000325 0.000001098 0.000000814 37 1 0.000000745 -0.000000102 0.000000196 38 1 0.000000699 -0.000001317 -0.000000578 39 1 -0.000000892 -0.000002092 -0.000001579 40 1 -0.000000877 -0.000000885 -0.000000882 41 1 -0.000000948 -0.000000359 -0.000000542 42 1 -0.000000781 0.000001025 0.000000362 43 1 -0.000000037 0.000001935 0.000001163 44 1 0.000001213 0.000000798 0.000000857 45 1 0.000001142 0.000000216 0.000000446 46 1 -0.000001760 0.000000800 -0.000000037 47 1 -0.000001754 0.000001795 0.000000524 48 1 -0.000001630 0.000001475 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000427 RMS 0.000000086 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -5.68D-11 DEPred=-5.97D-11 R= 9.52D-01 Trust test= 9.52D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00019 0.00050 0.00087 0.00309 Eigenvalues --- 0.00366 0.00518 0.00641 0.00993 0.01165 Eigenvalues --- 0.01333 0.01450 0.01664 0.01869 0.01909 Eigenvalues --- 0.01932 0.01969 0.02046 0.02065 0.02150 Eigenvalues --- 0.02173 0.02203 0.02213 0.02229 0.02244 Eigenvalues --- 0.02271 0.02280 0.02391 0.02545 0.02648 Eigenvalues --- 0.02874 0.03235 0.03310 0.03913 0.03960 Eigenvalues --- 0.04450 0.04592 0.04858 0.05064 0.05181 Eigenvalues --- 0.05298 0.05459 0.05653 0.05804 0.06888 Eigenvalues --- 0.07352 0.08051 0.08484 0.08884 0.10807 Eigenvalues --- 0.11551 0.12281 0.12844 0.13135 0.13965 Eigenvalues --- 0.14496 0.14788 0.14941 0.15423 0.15639 Eigenvalues --- 0.15787 0.15873 0.15920 0.16215 0.16364 Eigenvalues --- 0.17039 0.17799 0.17929 0.18361 0.19955 Eigenvalues --- 0.21023 0.21175 0.21592 0.22012 0.22236 Eigenvalues --- 0.22743 0.22857 0.23227 0.23923 0.24159 Eigenvalues --- 0.24751 0.25288 0.25421 0.25853 0.27321 Eigenvalues --- 0.27781 0.28470 0.29232 0.29515 0.30144 Eigenvalues --- 0.31216 0.31653 0.32524 0.33529 0.34148 Eigenvalues --- 0.34465 0.34508 0.34625 0.34864 0.35150 Eigenvalues --- 0.35246 0.35385 0.35437 0.35490 0.35557 Eigenvalues --- 0.35713 0.35802 0.36202 0.36405 0.36430 Eigenvalues --- 0.37065 0.37933 0.38435 0.39444 0.41094 Eigenvalues --- 0.41634 0.42065 0.43042 0.43237 0.43896 Eigenvalues --- 0.44906 0.45524 0.45767 0.46267 0.47483 Eigenvalues --- 0.47702 0.48189 0.48680 0.49151 0.49983 Eigenvalues --- 0.50451 0.52701 0.53874 0.55183 0.58225 Eigenvalues --- 0.61316 0.62742 1.18826 Eigenvalue 1 is 7.76D-07 Eigenvector: D74 D76 D73 D75 D2 1 -0.31699 -0.31234 -0.25894 -0.25429 -0.24588 D27 D7 D63 D5 D101 1 0.24461 0.19794 0.16846 0.15502 -0.14973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-4.25463042D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.52382 0.16938 0.15053 0.00100 0.15527 Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00001 0.00001 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 -0.00002 -0.00002 -3.10930 D102 0.02669 0.00000 0.00000 -0.00001 -0.00001 0.02668 D103 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00001 0.00001 -0.02270 D106 3.10818 0.00000 0.00000 0.00001 0.00001 3.10819 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13281 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00062 D118 3.14119 0.00000 0.00000 0.00000 -0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13190 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.892620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992625 7.927617 6.675687 2 9 0 -2.010681 10.811549 2.836258 3 9 0 2.407122 9.474578 -0.004221 4 8 0 1.072948 8.393824 4.466372 5 7 0 1.118811 11.166296 5.086165 6 7 0 2.148047 10.902847 5.922768 7 7 0 2.708294 12.540841 4.467661 8 7 0 -0.510830 7.358546 6.485702 9 7 0 3.788330 4.283063 11.980818 10 6 0 3.072205 11.751636 5.513045 11 6 0 1.473257 12.138073 4.227289 12 6 0 -0.104751 10.395558 5.143730 13 6 0 -0.064900 9.168903 4.191193 14 6 0 -1.364973 8.318360 4.370724 15 6 0 -1.372399 7.102797 3.432575 16 6 0 -1.498511 7.858783 5.799110 17 6 0 -2.208937 7.236655 8.039742 18 6 0 -0.890525 7.008247 7.764945 19 6 0 2.997295 4.745828 11.270071 20 6 0 0.110090 6.430783 8.681517 21 6 0 -0.108091 6.400820 10.064236 22 6 0 0.832860 5.846080 10.916739 23 6 0 2.017485 5.318099 10.390665 24 6 0 2.251334 5.350681 9.011697 25 6 0 1.301011 5.904239 8.167978 26 6 0 0.060039 9.653250 2.749264 27 6 0 1.185279 9.327911 1.994020 28 6 0 1.309272 9.803204 0.698665 29 6 0 0.347705 10.603597 0.104537 30 6 0 -0.780539 10.934474 0.846686 31 6 0 -0.902820 10.458355 2.140729 32 1 0 4.040940 11.807777 5.988942 33 1 0 0.809238 12.516273 3.463411 34 1 0 0.910321 7.951778 5.318838 35 1 0 -2.220201 8.955240 4.134396 36 1 0 -2.757288 7.023117 8.945056 37 1 0 -1.011173 6.828652 10.485448 38 1 0 0.658452 5.828296 11.986346 39 1 0 3.170273 4.942108 8.607178 40 1 0 1.476067 5.926010 7.098864 41 1 0 1.959708 8.708915 2.426492 42 1 0 0.479542 10.958063 -0.910458 43 1 0 -1.564779 11.557493 0.433671 44 1 0 -0.944798 11.045881 4.897822 45 1 0 -0.212235 10.060409 6.175717 46 1 0 -0.491999 6.482653 3.613560 47 1 0 -2.267956 6.499908 3.599400 48 1 0 -1.364275 7.424942 2.388911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901275 0.000000 3 F 8.727631 5.419668 0.000000 4 O 4.650517 4.243987 4.788972 0.000000 5 N 5.469875 3.870613 5.516673 2.841275 0.000000 6 N 5.987102 5.179758 6.102154 3.093885 1.352270 7 N 7.658831 5.284000 5.430507 4.457814 2.190520 8 N 2.553281 5.243208 7.423688 2.767281 4.371886 9 N 9.349254 12.644075 13.133953 8.985464 10.101557 10 C 7.263403 5.821056 6.005628 4.045672 2.083411 11 C 6.608078 3.979002 5.086452 3.773170 1.344490 12 C 4.096028 3.021597 5.801648 2.419241 1.447223 13 C 4.035476 2.884476 4.879123 1.403983 2.488318 14 C 2.848646 2.997919 5.891153 2.440963 3.846008 15 C 3.717961 3.810228 5.632201 2.952153 5.045048 16 C 1.733639 4.214219 7.179374 2.945311 4.277651 17 C 1.718209 6.316282 9.540527 4.987864 5.936296 18 C 2.539793 6.325489 8.793021 4.081132 5.338788 19 C 8.192148 11.532650 12.240059 7.956213 9.109984 20 C 3.986315 7.606303 9.485942 4.748482 6.030685 21 C 4.704669 8.678597 10.823499 6.058301 6.999731 22 C 6.078952 9.901302 11.615148 6.939444 7.898231 23 C 6.761054 10.172177 11.201865 6.741623 7.946492 24 C 6.292587 9.280188 9.915522 5.595471 7.107305 25 C 4.975570 7.967197 8.986414 4.466759 6.100820 26 C 5.264348 2.374259 3.622486 2.358092 2.978492 27 C 6.429130 3.622804 2.346780 2.645309 3.597977 28 C 7.599272 4.075310 1.344366 4.029617 4.598309 29 C 7.842110 3.614904 2.351109 4.943145 5.072263 30 C 6.921833 2.342383 3.607842 4.795043 4.651285 31 C 5.598014 1.354940 4.065015 3.684367 3.641945 32 H 8.062152 6.895941 6.635600 4.773078 3.124955 33 H 6.769685 3.354303 4.881559 4.250889 2.133449 34 H 4.132144 4.782651 5.735354 0.973936 3.229664 35 H 2.847948 2.274851 6.229766 3.357116 4.116265 36 H 2.454290 7.226829 10.619339 6.050467 6.861568 37 H 4.432624 8.681740 11.345432 6.559162 7.245982 38 H 6.777950 10.755519 12.654127 7.956366 8.736056 39 H 7.115141 9.726055 9.761244 5.784410 7.439526 40 H 4.914745 7.361774 7.994562 3.630789 5.624872 41 H 6.572039 4.511427 2.587428 2.246494 3.717484 42 H 8.876324 4.501172 2.595681 5.986463 6.034195 43 H 7.360537 2.554934 4.506250 5.764467 5.385201 44 H 4.132550 2.332609 6.142832 3.360186 2.075682 45 H 3.539681 3.866602 6.737646 2.711284 2.044943 46 H 4.209237 4.652949 5.517686 2.613220 5.167183 47 H 3.468003 4.386209 6.609924 3.937029 5.954480 48 H 4.613097 3.476647 4.914420 3.345837 5.238189 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466385 6.425840 0.000000 9 N 9.122064 11.216278 7.624806 0.000000 10 C 1.319994 1.359449 5.751821 9.905782 0.000000 11 C 2.203582 1.321104 5.646319 11.277321 2.087855 12 C 2.437076 3.601740 3.345031 9.963154 3.473959 13 C 3.301825 4.374587 2.956520 9.969808 4.273083 14 C 4.629225 5.867730 2.474659 10.037614 5.725456 15 C 5.747607 6.877193 3.182655 10.375765 6.759776 16 C 4.751736 6.433632 1.302751 8.885380 6.010623 17 C 6.075019 8.066803 2.305096 7.760348 7.393221 18 C 5.272044 7.377884 1.379616 6.862354 6.578300 19 C 8.199010 10.349808 6.482548 1.159762 9.068093 20 C 5.635897 7.863845 2.463309 5.387721 6.864753 21 C 6.519982 8.772316 3.726305 4.831178 7.710957 22 C 7.227750 9.483021 4.871052 3.508574 8.312050 23 C 7.153220 9.366279 5.079816 2.595338 8.142113 24 C 6.354424 8.517950 4.247554 3.509679 7.340751 25 C 5.544774 7.727695 2.868419 4.832465 6.661671 26 C 3.999050 4.278356 4.421824 11.311970 4.595091 27 C 4.340784 4.331442 5.189450 11.487493 4.671025 28 C 5.404074 4.863872 6.540560 12.802526 5.484759 29 C 6.097753 5.325613 7.210181 13.886436 6.163835 30 C 5.860395 5.278621 6.682702 13.750808 6.106252 31 C 4.879465 4.774045 5.351753 12.528706 5.370840 32 H 2.099124 2.151190 6.384437 9.622251 1.080776 33 H 3.231716 2.148380 6.122007 12.215030 3.147489 34 H 3.256610 5.001670 1.932140 8.131690 4.376116 35 H 5.106177 6.103906 3.316628 10.931515 6.142482 36 H 6.946138 8.964648 3.347762 7.718086 8.253519 37 H 6.884605 9.092706 4.065600 5.634836 8.101515 38 H 8.045927 10.285462 5.828033 3.490546 9.100318 39 H 6.616753 8.665435 4.887776 3.492532 7.480171 40 H 5.157875 7.224791 2.525051 5.646176 6.245031 41 H 4.131920 4.405725 4.940065 10.687243 4.474664 42 H 7.034197 6.032967 8.284958 14.889214 6.972306 43 H 6.659116 5.958121 7.441038 14.659799 6.880361 44 H 3.261389 3.970520 4.038085 10.876904 4.124671 45 H 2.518852 4.195174 2.735930 9.114902 3.753256 46 H 5.642730 6.904564 3.002789 9.652483 6.638809 47 H 6.654697 7.874631 3.486473 10.575499 7.730460 48 H 6.076214 6.861446 4.185269 11.332494 6.939947 11 12 13 14 15 11 C 0.000000 12 C 2.523160 0.000000 13 C 3.344130 1.553575 0.000000 14 C 4.760918 2.549598 1.563919 0.000000 15 C 5.838094 3.921385 2.560048 1.535503 0.000000 16 C 5.441907 2.967712 2.521319 1.506430 2.487551 17 C 7.219229 4.774218 4.810593 3.917149 4.684411 18 C 6.664653 4.354547 4.256969 3.669092 4.360112 19 C 10.323215 8.892367 8.891071 8.910295 9.277709 20 C 7.366922 5.318039 5.262217 4.931704 5.495523 21 C 8.335868 6.337927 6.492825 6.137817 6.787502 22 C 9.205870 7.409757 7.555136 7.334368 7.902861 23 C 9.208443 7.603604 7.589365 7.528763 7.943015 24 C 8.340543 6.779608 6.571226 6.589645 6.879532 25 C 7.376950 5.594120 5.323397 5.230161 5.568456 26 C 3.218088 2.512299 1.526225 2.538055 3.003931 27 C 3.601032 3.567173 2.532944 3.629284 3.682702 28 C 4.234346 4.702015 3.806369 4.779160 4.685918 29 C 4.540767 5.063740 4.350788 5.133803 5.127397 30 C 4.237538 4.383117 3.849040 4.427692 4.660350 31 C 3.580632 3.107873 2.563045 3.125066 3.626174 32 H 3.131375 4.460437 5.201296 6.634649 7.614203 33 H 1.080493 2.855920 3.535346 4.813822 5.836626 34 H 4.362734 2.651998 1.924586 2.492041 3.080514 35 H 4.876545 2.751073 2.166610 1.092191 2.154731 36 H 8.143563 5.732311 5.869630 4.953858 5.684339 37 H 8.574784 6.486785 6.781582 6.303512 7.067437 38 H 10.033951 8.262188 8.511598 8.263920 8.883452 39 H 8.593324 7.243022 6.916145 7.065061 7.216715 40 H 6.843660 5.128196 4.620117 4.608427 4.789600 41 H 3.903669 3.806592 2.724849 3.871186 3.833374 42 H 5.364358 6.108273 5.433632 6.185559 6.095464 43 H 4.894719 5.066205 4.698295 5.102185 5.373523 44 H 2.736693 1.090445 2.190112 2.809582 4.228203 45 H 3.309674 1.090355 2.180556 2.760714 4.197414 46 H 6.018527 4.219266 2.780649 2.169147 1.091988 47 H 6.795574 4.715984 3.511012 2.171885 1.092395 48 H 5.800416 4.242640 2.824535 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226559 1.365977 0.000000 19 C 7.735255 6.613932 5.702595 0.000000 20 C 3.596533 2.537556 1.474720 4.227959 0.000000 21 C 4.717014 3.034922 2.503579 3.719739 1.400147 22 C 5.972971 4.411727 3.775512 2.453605 2.420845 23 C 6.316619 5.202916 4.267028 1.435576 2.792384 24 C 5.538287 4.939191 3.764730 2.454091 2.420860 25 C 4.155610 3.756529 2.486785 3.720522 1.399737 26 C 3.866620 6.243184 5.749493 10.262282 6.751180 27 C 4.882600 7.241879 6.556934 10.503524 7.366954 28 C 6.138319 8.535595 7.910955 11.839810 8.748554 29 C 6.585642 8.991118 8.552287 12.884213 9.541145 30 C 5.873829 8.213053 7.955480 12.697178 9.080806 31 C 4.527292 6.847163 6.598121 11.453766 7.747854 32 H 6.805593 8.010113 7.106970 8.879789 7.184262 33 H 5.698544 7.610949 7.192408 11.229931 8.046778 34 H 2.458003 4.200535 3.180682 7.074656 3.776428 35 H 2.119983 4.266777 4.328938 9.790775 5.699075 36 H 3.489962 1.079759 2.208548 6.611124 2.939756 37 H 4.822907 2.753649 2.729093 4.584932 2.160948 38 H 6.859829 5.077507 4.648854 2.674878 3.403760 39 H 6.179788 5.875613 4.633397 2.675714 3.403880 40 H 3.777974 4.022722 2.686198 4.594119 2.150692 41 H 4.904748 7.145189 6.286110 9.746360 6.909147 42 H 7.650917 10.058970 9.630199 13.903101 10.613140 43 H 6.517115 8.771369 8.654354 13.588189 9.854711 44 H 3.358051 5.097049 4.952355 9.789603 6.060385 45 H 2.577498 3.928740 3.507337 8.031083 4.422343 46 H 2.771900 4.807025 4.203460 8.591502 5.103861 47 H 2.697650 4.501435 4.416729 9.467780 5.611399 48 H 3.440305 5.716712 5.412931 10.250656 6.539037 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407679 1.399591 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788949 2.407744 1.386147 0.000000 26 C 8.007208 9.044305 9.000896 7.907714 6.705039 27 C 8.681536 9.584480 9.342098 8.136499 7.060643 28 C 10.064744 10.967900 10.702924 9.477286 8.425713 29 C 10.819737 11.822566 11.684566 10.514487 9.381463 30 C 10.294146 11.397402 11.421915 10.345937 9.123455 31 C 8.937402 10.064989 10.149475 9.123991 7.869216 32 H 7.940886 8.373578 8.098485 7.350771 6.863467 33 H 9.044951 10.002206 10.062823 9.176536 8.129808 34 H 5.095237 5.981343 5.821126 4.711818 3.530248 35 H 6.793311 8.061528 8.386160 7.534954 6.162574 36 H 2.942458 4.261702 5.272127 5.280887 4.280832 37 H 1.084443 2.133522 3.385783 3.873021 3.401676 38 H 2.147063 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408040 2.156644 1.083982 2.147728 40 H 3.395354 3.872502 3.390964 2.142655 1.083569 41 H 8.242465 9.030499 8.656155 7.397818 6.423764 42 H 11.897801 12.889522 12.723593 11.533912 10.422760 43 H 11.020935 12.176355 12.284314 11.254766 9.999577 44 H 6.997750 8.150175 8.470769 7.718453 6.494155 45 H 5.340788 6.428848 6.725097 6.024408 4.851058 46 H 6.462609 7.449624 7.320031 6.160124 4.928709 47 H 6.816814 7.974083 8.116832 7.144065 5.827886 48 H 7.844581 8.946734 8.938856 7.825374 6.543233 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380965 1.390395 0.000000 31 C 1.394850 2.378989 2.720685 2.393948 1.384265 32 H 5.566424 5.501267 6.282304 7.050975 7.102965 33 H 3.044373 3.530746 3.905713 3.892734 3.446263 34 H 3.196983 3.608845 4.993289 5.876872 5.635213 35 H 2.757772 4.039479 4.998047 5.054799 4.098662 36 H 7.296764 8.317020 9.605663 10.030733 9.208140 37 H 8.305083 9.120036 10.488735 11.129245 10.479347 38 H 10.015591 10.600539 11.984790 12.809272 12.338386 39 H 8.135329 8.179813 9.467743 10.597843 10.570838 40 H 5.900549 6.141411 7.484852 8.489620 8.322663 41 H 2.145855 1.081632 2.146141 3.402918 3.867539 42 H 3.907951 3.404622 2.147423 1.083162 2.162386 43 H 3.410007 3.868921 3.377562 2.162369 1.083405 44 H 2.750531 3.990077 4.925241 4.984151 4.055995 45 H 3.461285 4.469473 5.690276 6.121096 5.430058 46 H 3.332332 3.678541 4.771504 5.477273 5.249529 47 H 4.010717 4.743383 5.667679 5.991328 5.427266 48 H 2.669060 3.205847 3.957388 4.272364 3.877631 31 32 33 34 35 31 C 0.000000 32 H 6.408623 0.000000 33 H 2.985910 4.162231 0.000000 34 H 4.435176 5.011841 4.928229 0.000000 35 H 2.823040 7.125883 4.723207 3.494282 0.000000 36 H 7.844665 8.823122 8.540685 5.240537 5.211910 37 H 9.100595 8.398459 9.218022 5.625604 6.805879 38 H 10.991414 9.119445 10.834767 7.002020 8.928468 39 H 9.425181 7.399367 9.455199 4.997867 8.072683 40 H 7.126315 6.511965 7.555974 2.755413 5.623762 41 H 3.366938 5.159992 4.110323 3.168617 4.522085 42 H 3.386794 7.810716 4.654830 6.930183 6.062216 43 H 2.135496 7.896060 3.966679 6.556841 4.571288 44 H 2.819310 5.160292 2.701153 3.632106 2.565200 45 H 4.112955 4.601921 3.798852 2.537854 3.069254 46 H 4.259602 7.385589 6.174166 2.651943 3.061313 47 H 4.434029 8.584029 6.759013 3.894334 2.513395 48 H 3.078332 7.834910 5.639181 3.746440 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726978 2.457855 0.000000 39 H 6.291322 4.956958 4.302714 0.000000 40 H 4.746931 4.297682 4.956361 2.472531 0.000000 41 H 8.220927 8.792514 10.068865 7.338609 5.459811 42 H 11.094684 12.212327 13.880708 11.576577 9.511249 43 H 9.717321 11.122349 13.085517 11.532140 9.240409 44 H 5.987307 7.000785 8.946551 8.243129 6.076039 45 H 4.834426 5.445764 7.241014 6.599270 4.560243 46 H 5.817945 6.900153 8.476749 6.381359 4.041099 47 H 5.393444 7.007514 8.908187 7.555059 5.156871 48 H 6.714536 8.126141 9.937377 8.086621 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472699 5.981017 4.535942 0.000000 45 H 4.538784 7.176225 6.086192 1.772236 0.000000 46 H 3.517988 6.437384 6.084123 4.762079 4.409451 47 H 4.912084 6.911056 6.007950 4.909431 4.851863 48 H 3.563546 5.173822 4.576150 4.425132 4.755290 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320464 0.0729797 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5087085751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4662541586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000040 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3667 3479. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000947 0.000000532 0.000001355 2 9 0.000001449 0.000001342 0.000001541 3 9 -0.000000962 -0.000000353 -0.000000758 4 8 0.000000589 -0.000001496 0.000000904 5 7 0.000004068 0.000000919 0.000000093 6 7 0.000002520 -0.000001984 -0.000000688 7 7 0.000003819 -0.000002604 -0.000000804 8 7 -0.000001809 0.000000029 -0.000000208 9 7 -0.000001173 -0.000003055 -0.000001938 10 6 0.000000266 -0.000000865 0.000001480 11 6 -0.000000724 0.000000257 -0.000000369 12 6 -0.000000952 0.000000496 0.000000051 13 6 -0.000001193 0.000000671 -0.000001351 14 6 0.000000329 0.000001661 -0.000000003 15 6 -0.000000811 0.000001227 0.000000120 16 6 0.000000776 0.000000925 -0.000000161 17 6 -0.000000022 0.000000818 0.000002014 18 6 -0.000000627 0.000000973 0.000000810 19 6 0.000001659 -0.000002282 -0.000001535 20 6 -0.000000604 -0.000001151 -0.000000447 21 6 0.000000685 -0.000000541 0.000000316 22 6 -0.000001056 -0.000000756 -0.000001098 23 6 0.000000384 -0.000002566 -0.000000335 24 6 -0.000000628 -0.000001848 -0.000001405 25 6 -0.000001130 -0.000000603 -0.000001048 26 6 -0.000000829 0.000001178 0.000001145 27 6 -0.000000791 0.000000086 0.000000054 28 6 -0.000000845 0.000000078 0.000000230 29 6 -0.000000847 0.000001867 0.000000223 30 6 0.000000051 0.000000985 0.000000221 31 6 -0.000000571 0.000000656 0.000002101 32 1 0.000002127 -0.000002140 -0.000000551 33 1 0.000001161 0.000000655 0.000000124 34 1 -0.000000668 0.000000181 -0.000000587 35 1 -0.000000744 0.000002060 0.000000762 36 1 0.000001028 0.000001670 -0.000000078 37 1 0.000001262 -0.000000118 0.000000174 38 1 0.000000708 -0.000001205 -0.000000431 39 1 -0.000000562 -0.000002137 -0.000001728 40 1 -0.000000813 -0.000000644 -0.000000916 41 1 -0.000000917 -0.000000386 -0.000000709 42 1 -0.000000862 0.000001109 0.000000428 43 1 -0.000000027 0.000001797 0.000001082 44 1 0.000000721 0.000001148 0.000001070 45 1 0.000001551 -0.000000108 0.000000245 46 1 -0.000002117 0.000000645 -0.000000306 47 1 -0.000002100 0.000001404 0.000000510 48 1 -0.000001717 0.000001473 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004068 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002045 RMS 0.000000521 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 2.36D-10 DEPred=-8.89D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00001 0.00074 0.00096 0.00229 0.00311 Eigenvalues --- 0.00549 0.00577 0.00859 0.00986 0.01111 Eigenvalues --- 0.01300 0.01368 0.01605 0.01863 0.01891 Eigenvalues --- 0.01948 0.01993 0.02024 0.02061 0.02129 Eigenvalues --- 0.02174 0.02174 0.02187 0.02217 0.02233 Eigenvalues --- 0.02263 0.02296 0.02345 0.02474 0.02540 Eigenvalues --- 0.02638 0.02744 0.03556 0.03769 0.04137 Eigenvalues --- 0.04356 0.04607 0.04705 0.05117 0.05255 Eigenvalues --- 0.05574 0.05702 0.05765 0.05888 0.06176 Eigenvalues --- 0.07019 0.07514 0.07905 0.08854 0.10586 Eigenvalues --- 0.11645 0.12628 0.12716 0.13077 0.13650 Eigenvalues --- 0.14070 0.14824 0.15023 0.15571 0.15591 Eigenvalues --- 0.15854 0.15940 0.15974 0.16089 0.16573 Eigenvalues --- 0.17454 0.17590 0.18824 0.19391 0.20411 Eigenvalues --- 0.20805 0.21346 0.21537 0.21876 0.22125 Eigenvalues --- 0.22744 0.22838 0.23333 0.23453 0.24048 Eigenvalues --- 0.24438 0.24877 0.25436 0.25948 0.27081 Eigenvalues --- 0.27790 0.28362 0.29080 0.29588 0.30963 Eigenvalues --- 0.31444 0.32246 0.33166 0.33794 0.33966 Eigenvalues --- 0.34196 0.34475 0.34595 0.34778 0.35040 Eigenvalues --- 0.35166 0.35363 0.35453 0.35555 0.35567 Eigenvalues --- 0.35677 0.35872 0.36148 0.36423 0.36789 Eigenvalues --- 0.36878 0.37972 0.38179 0.39240 0.40117 Eigenvalues --- 0.41211 0.42587 0.42759 0.43605 0.43770 Eigenvalues --- 0.44655 0.45089 0.45980 0.46214 0.46539 Eigenvalues --- 0.47570 0.48004 0.48366 0.48987 0.49787 Eigenvalues --- 0.50253 0.51843 0.53346 0.54022 0.58164 Eigenvalues --- 0.60784 0.64030 1.21372 Eigenvalue 1 is 7.29D-06 Eigenvector: D5 D7 D6 D12 D75 1 0.26264 0.23100 0.22230 0.21756 -0.19730 D73 D13 D76 D14 D67 1 -0.18400 0.17760 -0.16657 0.15650 -0.15548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-1.41794655D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01196 0.34124 0.25717 0.38179 0.00784 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00001 0.00000 0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 0.00000 0.00000 -0.00001 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00001 1.90153 A17 1.85948 0.00000 -0.00001 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00001 1.91528 A25 1.90794 0.00000 -0.00001 0.00000 -0.00001 1.90793 A26 1.92740 0.00000 0.00001 0.00000 0.00001 1.92741 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92672 0.00000 -0.00001 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00001 0.00000 0.00001 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 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3.07048 D32 -1.09649 0.00000 -0.00001 0.00001 0.00000 -1.09649 D33 3.07291 0.00000 0.00000 0.00002 0.00001 3.07292 D34 -1.08772 0.00000 -0.00001 0.00002 0.00001 -1.08771 D35 1.02849 0.00000 0.00000 0.00002 0.00002 1.02850 D36 -1.11504 0.00000 0.00000 0.00001 0.00002 -1.11502 D37 1.00751 0.00000 0.00000 0.00001 0.00001 1.00753 D38 3.12372 0.00000 0.00000 0.00002 0.00002 3.12374 D39 -1.04021 0.00000 -0.00001 0.00000 0.00000 -1.04021 D40 1.09154 0.00000 0.00000 0.00000 0.00000 1.09154 D41 -3.12860 0.00000 -0.00001 0.00000 0.00000 -3.12860 D42 3.12968 0.00000 0.00000 0.00000 0.00000 3.12969 D43 -1.02175 0.00000 0.00000 0.00001 0.00001 -1.02174 D44 1.04129 0.00000 0.00000 0.00000 0.00000 1.04129 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12621 0.00000 0.00000 0.00000 0.00001 -3.12620 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06316 D48 -0.02973 0.00000 -0.00001 0.00000 -0.00001 -0.02974 D49 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D50 2.04275 0.00000 -0.00002 0.00000 -0.00002 2.04273 D51 -1.06640 0.00000 0.00000 0.00000 -0.00001 -1.06641 D52 -2.13160 0.00000 -0.00001 0.00000 -0.00001 -2.13161 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00613 0.00000 0.00001 -0.00001 0.00000 1.00613 D55 3.10287 0.00000 0.00001 -0.00001 0.00000 3.10287 D56 -1.08934 0.00000 0.00001 -0.00001 0.00000 -1.08934 D57 -1.13242 0.00000 0.00001 -0.00001 0.00000 -1.13242 D58 0.96432 0.00000 0.00001 -0.00001 0.00000 0.96432 D59 3.05530 0.00000 0.00001 -0.00001 0.00000 3.05529 D60 3.08406 0.00000 0.00001 -0.00001 0.00001 3.08407 D61 -1.10238 0.00000 0.00001 -0.00001 0.00000 -1.10238 D62 0.98859 0.00000 0.00001 -0.00001 0.00000 0.98860 D63 2.36917 0.00000 -0.00002 -0.00002 -0.00004 2.36913 D64 -0.78763 0.00000 0.00000 -0.00002 -0.00001 -0.78765 D65 -1.76536 0.00000 -0.00002 -0.00001 -0.00003 -1.76539 D66 1.36103 0.00000 0.00000 -0.00001 -0.00001 1.36102 D67 0.30915 0.00000 -0.00002 -0.00002 -0.00003 0.30912 D68 -2.84765 0.00000 0.00000 -0.00002 -0.00001 -2.84766 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13784 0.00000 0.00001 0.00000 0.00001 3.13785 D71 3.10411 0.00000 0.00001 0.00000 0.00001 3.10412 D72 -0.02658 0.00000 0.00001 0.00000 0.00001 -0.02657 D73 2.83218 0.00000 0.00001 0.00000 0.00001 2.83219 D74 -0.30741 0.00000 0.00002 0.00000 0.00002 -0.30739 D75 -0.32081 0.00000 0.00001 0.00000 0.00001 -0.32080 D76 2.82279 0.00000 0.00002 0.00000 0.00002 2.82280 D77 3.13210 0.00000 0.00001 -0.00001 0.00000 3.13209 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 -0.00001 -0.01150 D80 3.11126 0.00000 -0.00001 0.00000 -0.00001 3.11125 D81 -3.13573 0.00000 -0.00001 0.00000 0.00000 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00783 0.00000 0.00000 0.00000 0.00001 0.00783 D84 -3.13999 0.00000 0.00001 0.00000 0.00001 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 -0.00001 0.00000 3.14121 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 -0.00001 0.00000 -0.00001 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00002 0.00000 0.00001 -3.10929 D102 0.02668 0.00000 0.00001 0.00000 0.00001 0.02669 D103 0.00159 0.00000 0.00001 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 -0.00001 0.00001 0.00000 -0.02269 D106 3.10819 0.00000 -0.00001 0.00000 -0.00001 3.10818 D107 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 -0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D118 3.14118 0.00000 0.00001 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13190 0.00000 -0.00001 -0.00001 -0.00002 3.13188 D122 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00869 0.00000 -0.00001 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.255767D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992621 7.927637 6.675696 2 9 0 -2.010690 10.811525 2.836261 3 9 0 2.407155 9.474642 -0.004195 4 8 0 1.072939 8.393813 4.466372 5 7 0 1.118798 11.166284 5.086157 6 7 0 2.148031 10.902824 5.922758 7 7 0 2.708297 12.540807 4.467650 8 7 0 -0.510841 7.358525 6.485693 9 7 0 3.788314 4.283060 11.980832 10 6 0 3.072195 11.751609 5.513041 11 6 0 1.473250 12.138060 4.227279 12 6 0 -0.104767 10.395547 5.143724 13 6 0 -0.064913 9.168888 4.191186 14 6 0 -1.364981 8.318336 4.370711 15 6 0 -1.372401 7.102772 3.432561 16 6 0 -1.498519 7.858765 5.799101 17 6 0 -2.208928 7.236692 8.039757 18 6 0 -0.890524 7.008258 7.764948 19 6 0 2.997300 4.745831 11.270068 20 6 0 0.110092 6.430789 8.681517 21 6 0 -0.108076 6.400843 10.064239 22 6 0 0.832874 5.846099 10.916738 23 6 0 2.017494 5.318103 10.390661 24 6 0 2.251332 5.350676 9.011691 25 6 0 1.301006 5.904235 8.167974 26 6 0 0.060035 9.653242 2.749264 27 6 0 1.185288 9.327926 1.994028 28 6 0 1.309293 9.803244 0.698683 29 6 0 0.347723 10.603638 0.104557 30 6 0 -0.780538 10.934483 0.846696 31 6 0 -0.902827 10.458345 2.140732 32 1 0 4.040933 11.807735 5.988935 33 1 0 0.809234 12.516270 3.463403 34 1 0 0.910303 7.951760 5.318833 35 1 0 -2.220214 8.955209 4.134382 36 1 0 -2.757272 7.023189 8.945081 37 1 0 -1.011147 6.828690 10.485456 38 1 0 0.658473 5.828328 11.986346 39 1 0 3.170267 4.942097 8.607167 40 1 0 1.476059 5.926003 7.098860 41 1 0 1.959719 8.708932 2.426500 42 1 0 0.479568 10.958123 -0.910429 43 1 0 -1.564780 11.557497 0.433679 44 1 0 -0.944821 11.045867 4.897828 45 1 0 -0.212238 10.060388 6.175710 46 1 0 -0.492001 6.482627 3.613545 47 1 0 -2.267957 6.499880 3.599385 48 1 0 -1.364277 7.424917 2.388897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650506 4.243979 4.788977 0.000000 5 N 5.469848 3.870604 5.516629 2.841273 0.000000 6 N 5.987066 5.179745 6.102100 3.093869 1.352270 7 N 7.658804 5.284002 5.430419 4.457798 2.190518 8 N 2.553277 5.243196 7.423698 2.767279 4.371894 9 N 9.349251 12.644069 13.133964 8.985469 10.101567 10 C 7.263369 5.821051 6.005560 4.045657 2.083410 11 C 6.608056 3.979003 5.086389 3.773169 1.344490 12 C 4.096000 3.021583 5.801629 2.419243 1.447226 13 C 4.035464 2.884463 4.879122 1.403986 2.488320 14 C 2.848652 2.997910 5.891168 2.440963 3.846015 15 C 3.717989 3.810227 5.632238 2.952158 5.045055 16 C 1.733639 4.214205 7.179387 2.945307 4.277653 17 C 1.718209 6.316256 9.540535 4.987851 5.936263 18 C 2.539791 6.325470 8.793028 4.081121 5.338772 19 C 8.192149 11.532636 12.240055 7.956206 9.109981 20 C 3.986314 7.606285 9.485944 4.748471 6.030673 21 C 4.704671 8.678578 10.823493 6.058287 6.999711 22 C 6.078951 9.901283 11.615139 6.939430 7.898215 23 C 6.761056 10.172163 11.201861 6.741614 7.946486 24 C 6.292587 9.280174 9.915522 5.595464 7.107303 25 C 4.975569 7.967182 8.986419 4.466751 6.100816 26 C 5.264342 2.374255 3.622487 2.358092 2.978480 27 C 6.429133 3.622802 2.346781 2.645312 3.597949 28 C 7.599279 4.075310 1.344366 4.029621 4.598270 29 C 7.842113 3.614904 2.351111 4.943146 5.072224 30 C 6.921826 2.342384 3.607844 4.795043 4.651262 31 C 5.598002 1.354938 4.065017 3.684365 3.641932 32 H 8.062114 6.895935 6.635523 4.773054 3.124954 33 H 6.769674 3.354316 4.881505 4.250899 2.133453 34 H 4.132127 4.782637 5.735361 0.973936 3.229671 35 H 2.847946 2.274846 6.229782 3.357118 4.116276 36 H 2.454287 7.226794 10.619344 6.050451 6.861520 37 H 4.432629 8.681719 11.345424 6.559146 7.245952 38 H 6.777949 10.755498 12.654113 7.956350 8.736034 39 H 7.115140 9.726040 9.761243 5.784402 7.439526 40 H 4.914744 7.361758 7.994571 3.630782 5.624869 41 H 6.572044 4.511424 2.587429 2.246499 3.717459 42 H 8.876330 4.501173 2.595683 5.986466 6.034152 43 H 7.360529 2.554938 4.506250 5.764466 5.385182 44 H 4.132513 2.332607 6.142827 3.360193 2.075690 45 H 3.539653 3.866594 6.737621 2.711270 2.044942 46 H 4.209266 4.652949 5.517726 2.613232 5.167195 47 H 3.468042 4.386208 6.609968 3.937033 5.954488 48 H 4.613120 3.476650 4.914465 3.345845 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466380 6.425838 0.000000 9 N 9.122065 11.216272 7.624814 0.000000 10 C 1.319993 1.359448 5.751816 9.905775 0.000000 11 C 2.203584 1.321107 5.646326 11.277328 2.087859 12 C 2.437073 3.601743 3.345037 9.963164 3.473959 13 C 3.301818 4.374582 2.956522 9.969818 4.273079 14 C 4.629221 5.867730 2.474660 10.037622 5.725453 15 C 5.747601 6.877189 3.182657 10.375775 6.759772 16 C 4.751727 6.433628 1.302749 8.885385 6.010615 17 C 6.074974 8.066765 2.305095 7.760344 7.393175 18 C 5.272014 7.377858 1.379617 6.862355 6.578268 19 C 8.198997 10.349787 6.482551 1.159762 9.068070 20 C 5.635871 7.863820 2.463310 5.387722 6.864723 21 C 6.519948 8.772282 3.726308 4.831169 7.710916 22 C 7.227720 9.482988 4.871054 3.508563 8.312012 23 C 7.153202 9.366255 5.079820 2.595336 8.142086 24 C 6.354410 8.517929 4.247555 3.509689 7.340730 25 C 5.544758 7.727675 2.868418 4.832473 6.661649 26 C 3.999031 4.278338 4.421824 11.311975 4.595076 27 C 4.340748 4.331393 5.189455 11.487501 4.670986 28 C 5.404028 4.863803 6.540567 12.802534 5.484706 29 C 6.097711 5.325553 7.210186 13.886443 6.163788 30 C 5.860369 5.278594 6.682701 13.750812 6.106229 31 C 4.879449 4.774035 5.351749 12.528708 5.370829 32 H 2.099123 2.151191 6.384424 9.622234 1.080776 33 H 3.231720 2.148384 6.122023 12.215043 3.147494 34 H 3.256606 5.001665 1.932133 8.131700 4.376112 35 H 5.106179 6.103917 3.316628 10.931522 6.142487 36 H 6.946078 8.964594 3.347760 7.718082 8.253456 37 H 6.884562 9.092664 4.065605 5.634821 8.101464 38 H 8.045893 10.285425 5.828035 3.490529 9.100274 39 H 6.616743 8.665415 4.887774 3.492553 7.480153 40 H 5.157859 7.224771 2.525047 5.646188 6.245010 41 H 4.131882 4.405671 4.940072 10.687253 4.474620 42 H 7.034151 6.032898 8.284964 14.889221 6.972253 43 H 6.659095 5.958104 7.441036 14.659802 6.880345 44 H 3.261391 3.970537 4.038087 10.876905 4.124679 45 H 2.518840 4.195172 2.735931 9.114899 3.753247 46 H 5.642728 6.904560 3.002796 9.652497 6.638807 47 H 6.654692 7.874629 3.486473 10.575508 7.730457 48 H 6.076209 6.861443 4.185271 11.332506 6.939944 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344134 1.553579 0.000000 14 C 4.760926 2.549606 1.563919 0.000000 15 C 5.838101 3.921395 2.560053 1.535505 0.000000 16 C 5.441911 2.967713 2.521316 1.506432 2.487557 17 C 7.219199 4.774187 4.810580 3.917155 4.684439 18 C 6.664638 4.354533 4.256963 3.669096 4.360128 19 C 10.323209 8.892368 8.891071 8.910298 9.277714 20 C 7.366910 5.318030 5.262212 4.931706 5.495533 21 C 8.335847 6.337913 6.492818 6.137822 6.787516 22 C 9.205851 7.409746 7.555130 7.334371 7.902871 23 C 9.208435 7.603602 7.589364 7.528767 7.943021 24 C 8.340539 6.779609 6.571225 6.589645 6.879533 25 C 7.376945 5.594119 5.323395 5.230161 5.568459 26 C 3.218078 2.512293 1.526222 2.538057 3.003942 27 C 3.600997 3.567161 2.532943 3.629293 3.682725 28 C 4.234293 4.701997 3.806367 4.779171 4.685949 29 C 4.540716 5.063719 4.350783 5.133812 5.127426 30 C 4.237511 4.383101 3.849034 4.427694 4.660366 31 C 3.580623 3.107862 2.563037 3.125065 3.626181 32 H 3.131380 4.460436 5.201287 6.634640 7.614191 33 H 1.080494 2.855932 3.535360 4.813841 5.836647 34 H 4.362741 2.652004 1.924587 2.492033 3.080509 35 H 4.876560 2.751083 2.166612 1.092192 2.154730 36 H 8.143517 5.732267 5.869611 4.953862 5.684371 37 H 8.574754 6.486763 6.781572 6.303519 7.067457 38 H 10.033927 8.262173 8.511589 8.263922 8.883462 39 H 8.593321 7.243024 6.916143 7.065057 7.216709 40 H 6.843656 5.128195 4.620115 4.608423 4.789599 41 H 3.903637 3.806584 2.724851 3.871195 3.833397 42 H 5.364299 6.108249 5.433627 6.185570 6.095497 43 H 4.894699 5.066191 4.698288 5.102186 5.373535 44 H 2.736711 1.090445 2.190121 2.809593 4.228218 45 H 3.309678 1.090356 2.180553 2.760721 4.197420 46 H 6.018538 4.219282 2.780660 2.169152 1.091988 47 H 6.795583 4.715993 3.511015 2.171886 1.092396 48 H 5.800424 4.242649 2.824540 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735259 6.613933 5.702597 0.000000 20 C 3.596535 2.537556 1.474721 4.227961 0.000000 21 C 4.717019 3.034922 2.503581 3.719737 1.400148 22 C 5.972974 4.411726 3.775512 2.453604 2.420845 23 C 6.316623 5.202920 4.267031 1.435574 2.792387 24 C 5.538287 4.939194 3.764732 2.454093 2.420861 25 C 4.155609 3.756531 2.486786 3.720524 1.399737 26 C 3.866619 6.243175 5.749487 10.262277 6.751173 27 C 4.882605 7.241878 6.556934 10.503518 7.366950 28 C 6.138327 8.535598 7.910957 11.839805 8.748552 29 C 6.585648 8.991117 8.552287 12.884207 9.541141 30 C 5.873828 8.213044 7.955473 12.697171 9.080798 31 C 4.527287 6.847149 6.598110 11.453758 7.747843 32 H 6.805580 8.010060 7.106931 8.879754 7.184222 33 H 5.698558 7.610931 7.192404 11.229933 8.046775 34 H 2.457992 4.200518 3.180669 7.074654 3.776418 35 H 2.119982 4.266777 4.328938 9.790778 5.699075 36 H 3.489963 1.079757 2.208548 6.611128 2.939758 37 H 4.822915 2.753650 2.729095 4.584928 2.160948 38 H 6.859832 5.077504 4.648852 2.674877 3.403759 39 H 6.179785 5.875616 4.633398 2.675720 3.403880 40 H 3.777970 4.022726 2.686199 4.594122 2.150693 41 H 4.904756 7.145192 6.286113 9.746355 6.909146 42 H 7.650924 10.058971 9.630200 13.903095 10.613138 43 H 6.517112 8.771357 8.654346 13.588182 9.854702 44 H 3.358049 5.097009 4.952334 9.789597 6.060370 45 H 2.577498 3.928703 3.507314 8.031073 4.422324 46 H 2.771911 4.807058 4.203482 8.591509 5.103876 47 H 2.697657 4.501475 4.416750 9.467787 5.611413 48 H 3.440310 5.716737 5.412945 10.250661 6.539045 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007199 9.044294 9.000890 7.907709 6.705035 27 C 8.681527 9.584470 9.342092 8.136496 7.060641 28 C 10.064736 10.967890 10.702919 9.477283 8.425713 29 C 10.819727 11.822554 11.684560 10.514484 9.381462 30 C 10.294134 11.397390 11.421907 10.345931 9.123450 31 C 8.937389 10.064976 10.149467 9.123984 7.869209 32 H 7.940835 8.373529 8.098445 7.350737 6.863433 33 H 9.044941 10.002197 10.062823 9.176540 8.129812 34 H 5.095225 5.981332 5.821121 4.711815 3.530242 35 H 6.793315 8.061530 8.386163 7.534954 6.162573 36 H 2.942459 4.261703 5.272134 5.280895 4.280838 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147060 1.083879 2.157192 3.407921 3.872800 39 H 3.872793 3.408040 2.156644 1.083982 2.147728 40 H 3.395354 3.872501 3.390966 2.142656 1.083569 41 H 8.242458 9.030489 8.656149 7.397815 6.423765 42 H 11.897793 12.889511 12.723587 11.533910 10.422761 43 H 11.020923 12.176343 12.284307 11.254760 9.999571 44 H 6.997728 8.150157 8.470761 7.718449 6.494149 45 H 5.340766 6.428829 6.725086 6.024397 4.851045 46 H 6.462627 7.449637 7.320040 6.160128 4.928716 47 H 6.816834 7.974097 8.116841 7.144067 5.827889 48 H 7.844593 8.946742 8.938862 7.825376 6.543236 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393949 1.384266 32 H 5.566404 5.501221 6.282245 7.050925 7.102941 33 H 3.044376 3.530725 3.905669 3.892686 3.446242 34 H 3.196981 3.608847 4.993293 5.876872 5.635210 35 H 2.757777 4.039490 4.998060 5.054810 4.098667 36 H 7.296749 8.317014 9.605661 10.030726 9.208124 37 H 8.305071 9.120025 10.488724 11.129233 10.479333 38 H 10.015578 10.600525 11.984776 12.809257 12.338370 39 H 8.135322 8.179807 9.467740 10.597838 10.570831 40 H 5.900544 6.141411 7.484856 8.489622 8.322659 41 H 2.145856 1.081632 2.146142 3.402919 3.867540 42 H 3.907950 3.404623 2.147424 1.083162 2.162386 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750540 3.990080 4.925237 4.984143 4.055992 45 H 3.461276 4.469456 5.690255 6.121076 5.430045 46 H 3.332345 3.678568 4.771538 5.477304 5.249545 47 H 4.010728 4.743408 5.667715 5.991363 5.427284 48 H 2.669075 3.205877 3.957428 4.272402 3.877652 31 32 33 34 35 31 C 0.000000 32 H 6.408609 0.000000 33 H 2.985912 4.162236 0.000000 34 H 4.435170 5.011828 4.928245 0.000000 35 H 2.823042 7.125884 4.723232 3.494277 0.000000 36 H 7.844643 8.823053 8.540650 5.240517 5.211906 37 H 9.100580 8.398398 9.218003 5.625589 6.805885 38 H 10.991398 9.119390 10.834753 7.002008 8.928470 39 H 9.425172 7.399337 9.455204 4.997864 8.072680 40 H 7.126307 6.511933 7.555979 2.755406 5.623758 41 H 3.366939 5.159940 4.110306 3.168624 4.522096 42 H 3.386794 7.810659 4.654773 6.930185 6.062227 43 H 2.135497 7.896043 3.966663 6.556836 4.571290 44 H 2.819313 5.160299 2.701179 3.632111 2.565215 45 H 4.112946 4.601909 3.798864 2.537843 3.069268 46 H 4.259611 7.385576 6.174189 2.651946 3.061316 47 H 4.434038 8.584017 6.759034 3.894328 2.513392 48 H 3.078344 7.834900 5.639201 3.746438 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726976 2.457850 0.000000 39 H 6.291331 4.956957 4.302716 0.000000 40 H 4.746940 4.297682 4.956361 2.472530 0.000000 41 H 8.220927 8.792504 10.068852 7.338605 5.459814 42 H 11.094680 12.212315 13.880692 11.576574 9.511253 43 H 9.717301 11.122335 13.085501 11.532133 9.240403 44 H 5.987251 7.000755 8.946527 8.243127 6.076035 45 H 4.834376 5.445736 7.240992 6.599260 4.560229 46 H 5.817984 6.900177 8.476763 6.381356 4.041103 47 H 5.393491 7.007543 8.908203 7.555054 5.156870 48 H 6.714564 8.126158 9.937386 8.086616 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472704 5.981006 4.535939 0.000000 45 H 4.538767 7.176203 6.086182 1.772238 0.000000 46 H 3.518016 6.437418 6.084135 4.762099 4.409459 47 H 4.912108 6.911096 6.007964 4.909444 4.851870 48 H 3.563573 5.173863 4.576166 4.425150 4.755297 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320476 0.0729798 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5109458894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4684913965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000017 0.000007 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3658 3481. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3672 3560. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000260 0.000001095 0.000000910 2 9 0.000000087 0.000001451 0.000001280 3 9 -0.000001238 -0.000000176 -0.000000581 4 8 -0.000000951 -0.000000486 -0.000000081 5 7 0.000000980 -0.000000035 -0.000000336 6 7 0.000001618 -0.000001229 0.000000643 7 7 0.000000830 -0.000000216 -0.000000513 8 7 0.000000269 -0.000000380 0.000000359 9 7 0.000001093 -0.000003770 -0.000001091 10 6 0.000001712 -0.000002745 -0.000000815 11 6 0.000002570 -0.000000493 0.000000251 12 6 0.000000565 -0.000001106 0.000000647 13 6 0.000000570 0.000000893 0.000000275 14 6 -0.000000685 0.000001101 0.000000610 15 6 -0.000001276 0.000001685 0.000000583 16 6 -0.000000161 0.000001429 0.000000153 17 6 -0.000000325 0.000001580 0.000000555 18 6 0.000000053 0.000000198 0.000000117 19 6 -0.000000479 -0.000002127 -0.000001565 20 6 0.000000257 -0.000000386 -0.000000102 21 6 0.000000006 -0.000000449 -0.000001064 22 6 0.000000647 -0.000001372 -0.000000259 23 6 -0.000001016 -0.000001457 -0.000001662 24 6 -0.000000512 -0.000001830 -0.000001470 25 6 -0.000001053 -0.000000506 -0.000000763 26 6 -0.000000450 0.000000672 0.000000310 27 6 -0.000000899 0.000000204 -0.000000643 28 6 -0.000001348 0.000000379 0.000000306 29 6 -0.000000679 0.000000638 0.000000356 30 6 0.000000125 0.000001445 0.000000678 31 6 0.000000435 0.000001206 0.000000864 32 1 0.000001906 -0.000001783 -0.000000574 33 1 0.000001838 -0.000000098 0.000000851 34 1 -0.000000368 0.000000012 -0.000000290 35 1 -0.000000248 0.000001927 0.000000714 36 1 0.000000457 0.000000961 0.000000966 37 1 0.000000677 -0.000000139 0.000000267 38 1 0.000000858 -0.000001326 -0.000000498 39 1 -0.000000804 -0.000002121 -0.000001538 40 1 -0.000000985 -0.000000968 -0.000000811 41 1 -0.000000919 -0.000000370 -0.000000551 42 1 -0.000000853 0.000001017 0.000000425 43 1 -0.000000026 0.000001994 0.000001185 44 1 0.000001485 0.000000953 0.000000696 45 1 0.000001169 0.000000534 0.000000336 46 1 -0.000001755 0.000000896 -0.000000052 47 1 -0.000001807 0.000001792 0.000000456 48 1 -0.000001631 0.000001510 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001631 RMS 0.000000256 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -1.79D-10 DEPred=-2.26D-10 R= 7.92D-01 Trust test= 7.92D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00004 0.00197 0.00272 0.00338 0.00536 Eigenvalues --- 0.00637 0.00703 0.00801 0.01179 0.01193 Eigenvalues --- 0.01305 0.01489 0.01774 0.01833 0.01889 Eigenvalues --- 0.01942 0.02007 0.02063 0.02151 0.02152 Eigenvalues --- 0.02169 0.02176 0.02183 0.02234 0.02238 Eigenvalues --- 0.02280 0.02377 0.02430 0.02560 0.02698 Eigenvalues --- 0.03151 0.03273 0.03615 0.04053 0.04390 Eigenvalues --- 0.04494 0.04578 0.05098 0.05131 0.05407 Eigenvalues --- 0.05631 0.05710 0.05941 0.06195 0.06847 Eigenvalues --- 0.07485 0.08020 0.08589 0.09003 0.10388 Eigenvalues --- 0.11805 0.12210 0.13204 0.13554 0.13854 Eigenvalues --- 0.14270 0.14849 0.15232 0.15528 0.15751 Eigenvalues --- 0.15874 0.15926 0.15986 0.16119 0.17293 Eigenvalues --- 0.17593 0.18186 0.19241 0.19783 0.19888 Eigenvalues --- 0.21247 0.21430 0.21594 0.22152 0.22229 Eigenvalues --- 0.22693 0.22818 0.23449 0.24033 0.24321 Eigenvalues --- 0.24600 0.24937 0.25517 0.26402 0.27103 Eigenvalues --- 0.27720 0.28113 0.29617 0.30065 0.30902 Eigenvalues --- 0.31295 0.32572 0.33250 0.33946 0.34363 Eigenvalues --- 0.34484 0.34538 0.34638 0.34940 0.35062 Eigenvalues --- 0.35311 0.35492 0.35549 0.35554 0.35571 Eigenvalues --- 0.35758 0.35954 0.36435 0.36740 0.37269 Eigenvalues --- 0.37465 0.37902 0.38121 0.38985 0.40853 Eigenvalues --- 0.42180 0.42490 0.43080 0.43899 0.44199 Eigenvalues --- 0.44692 0.45457 0.45785 0.46149 0.46758 Eigenvalues --- 0.47485 0.48090 0.48804 0.49311 0.49519 Eigenvalues --- 0.50542 0.51886 0.53147 0.53835 0.58451 Eigenvalues --- 0.61189 0.64637 1.20265 Eigenvalue 1 is 3.83D-05 Eigenvector: D15 D16 D35 D38 D33 1 -0.28417 -0.27747 0.25998 0.25259 0.22802 D36 D14 D32 D34 D13 1 0.22063 -0.19147 0.17175 0.16865 -0.16426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-3.11444575D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15383 0.04100 0.17953 0.07711 0.54853 Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00001 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 -0.00001 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A18 1.93092 0.00000 0.00000 0.00001 0.00001 1.93092 A19 1.91785 0.00000 0.00000 -0.00001 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 -0.00001 -0.00001 1.91399 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92940 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00001 0.00001 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 -0.00001 -0.00001 2.14565 A41 2.15276 0.00000 0.00000 0.00000 0.00001 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00001 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00001 0.00001 2.08862 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00001 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00001 0.00001 3.14225 D1 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D2 3.12786 0.00000 0.00000 -0.00001 0.00000 3.12786 D3 0.00814 0.00000 0.00000 0.00000 -0.00001 0.00813 D4 -3.11271 0.00000 0.00000 -0.00002 -0.00002 -3.11273 D5 1.25629 0.00000 -0.00002 0.00000 -0.00002 1.25627 D6 -0.85776 0.00000 -0.00001 0.00000 -0.00001 -0.85777 D7 -2.95836 0.00000 -0.00001 0.00000 -0.00001 -2.95837 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08614 0.00000 0.00000 0.00002 0.00002 3.08616 D10 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08075 0.00000 -0.00001 -0.00002 -0.00003 -3.08077 D13 0.06777 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0.00000 0.00000 -3.11571 D88 0.01614 0.00000 0.00000 0.00001 0.00001 0.01614 D89 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 -0.00001 -0.00001 0.00648 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00001 0.00001 0.00002 3.14123 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00001 -0.00429 D96 3.14028 0.00000 0.00000 -0.00001 -0.00001 3.14027 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00001 0.00001 0.00323 D101 -3.10929 0.00000 0.00000 0.00001 0.00001 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02269 0.00000 -0.00001 -0.00001 -0.00002 -0.02271 D106 3.10818 0.00000 0.00000 0.00000 -0.00001 3.10817 D107 -3.13279 0.00000 -0.00001 -0.00001 -0.00001 -3.13281 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00001 0.00002 -3.14056 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00061 D118 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00001 0.00001 0.00002 3.13190 D122 0.00082 0.00000 0.00000 0.00000 0.00001 0.00082 D123 -0.00870 0.00000 0.00001 0.00001 0.00001 -0.00869 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.752174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992629 7.927627 6.675684 2 9 0 -2.010679 10.811540 2.836260 3 9 0 2.407152 9.474618 -0.004192 4 8 0 1.072921 8.393795 4.466364 5 7 0 1.118812 11.166259 5.086160 6 7 0 2.148035 10.902807 5.922774 7 7 0 2.708301 12.540800 4.467675 8 7 0 -0.510851 7.358512 6.485687 9 7 0 3.788359 4.283126 11.980811 10 6 0 3.072198 11.751601 5.513067 11 6 0 1.473262 12.138038 4.227291 12 6 0 -0.104758 10.395525 5.143733 13 6 0 -0.064923 9.168880 4.191183 14 6 0 -1.364991 8.318336 4.370710 15 6 0 -1.372420 7.102780 3.432552 16 6 0 -1.498523 7.858764 5.799097 17 6 0 -2.208944 7.236685 8.039749 18 6 0 -0.890538 7.008249 7.764943 19 6 0 2.997329 4.745880 11.270056 20 6 0 0.110084 6.430789 8.681515 21 6 0 -0.108088 6.400829 10.064239 22 6 0 0.832872 5.846099 10.916733 23 6 0 2.017501 5.318127 10.390650 24 6 0 2.251339 5.350706 9.011681 25 6 0 1.301006 5.904255 8.167968 26 6 0 0.060029 9.653235 2.749262 27 6 0 1.185276 9.327905 1.994025 28 6 0 1.309290 9.803227 0.698684 29 6 0 0.347731 10.603635 0.104557 30 6 0 -0.780519 10.934500 0.846701 31 6 0 -0.902815 10.458356 2.140734 32 1 0 4.040929 11.807739 5.988972 33 1 0 0.809251 12.516242 3.463408 34 1 0 0.910286 7.951752 5.318829 35 1 0 -2.220222 8.955215 4.134388 36 1 0 -2.757284 7.023191 8.945077 37 1 0 -1.011166 6.828662 10.485458 38 1 0 0.658474 5.828318 11.986342 39 1 0 3.170284 4.942151 8.607157 40 1 0 1.476056 5.926034 7.098853 41 1 0 1.959701 8.708899 2.426487 42 1 0 0.479582 10.958123 -0.910428 43 1 0 -1.564751 11.557533 0.433689 44 1 0 -0.944813 11.045853 4.897865 45 1 0 -0.212208 10.060353 6.175714 46 1 0 -0.492021 6.482633 3.613528 47 1 0 -2.267977 6.499890 3.599375 48 1 0 -1.364302 7.424930 2.388890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901261 0.000000 3 F 8.727632 5.419664 0.000000 4 O 4.650496 4.243975 4.788968 0.000000 5 N 5.469851 3.870606 5.516624 2.841269 0.000000 6 N 5.987070 5.179750 6.102113 3.093889 1.352269 7 N 7.658803 5.283998 5.430447 4.457816 2.190517 8 N 2.553276 5.243206 7.423690 2.767275 4.371889 9 N 9.349255 12.644044 13.133910 8.985439 10.101495 10 C 7.263373 5.821053 6.005587 4.045684 2.083409 11 C 6.608054 3.978997 5.086393 3.773167 1.344488 12 C 4.095997 3.021595 5.801628 2.419232 1.447227 13 C 4.035458 2.884462 4.879119 1.403984 2.488319 14 C 2.848643 2.997919 5.891164 2.440955 3.846012 15 C 3.717977 3.810228 5.632228 2.952148 5.045048 16 C 1.733638 4.214214 7.179377 2.945295 4.277644 17 C 1.718208 6.316264 9.540527 4.987847 5.936261 18 C 2.539790 6.325477 8.793020 4.081119 5.338765 19 C 8.192153 11.532619 12.240013 7.956183 9.109921 20 C 3.986316 7.606289 9.485933 4.748468 6.030654 21 C 4.704679 8.678590 10.823489 6.058292 6.999706 22 C 6.078957 9.901284 11.615124 6.939426 7.898192 23 C 6.761055 10.172150 11.201829 6.741597 7.946439 24 C 6.292584 9.280159 9.915488 5.595442 7.107249 25 C 4.975565 7.967171 8.986392 4.466733 6.100772 26 C 5.264336 2.374252 3.622485 2.358088 2.978481 27 C 6.429121 3.622797 2.346780 2.645306 3.597952 28 C 7.599271 4.075306 1.344366 4.029613 4.598270 29 C 7.842113 3.614903 2.351111 4.943142 5.072226 30 C 6.921832 2.342383 3.607842 4.795038 4.651256 31 C 5.598007 1.354938 4.065013 3.684359 3.641927 32 H 8.062120 6.895939 6.635563 4.773094 3.124954 33 H 6.769667 3.354301 4.881497 4.250884 2.133449 34 H 4.132116 4.782633 5.735354 0.973935 3.229655 35 H 2.847935 2.274860 6.229784 3.357110 4.116276 36 H 2.454290 7.226801 10.619337 6.050446 6.861514 37 H 4.432641 8.681738 11.345428 6.559158 7.245962 38 H 6.777960 10.755505 12.654101 7.956350 8.736019 39 H 7.115136 9.726016 9.761197 5.784371 7.439455 40 H 4.914733 7.361738 7.994537 3.630752 5.624812 41 H 6.572034 4.511422 2.587419 2.246500 3.717467 42 H 8.876331 4.501173 2.595684 5.986461 6.034153 43 H 7.360540 2.554937 4.506249 5.764462 5.385173 44 H 4.132496 2.332636 6.142851 3.360188 2.075693 45 H 3.539665 3.866618 6.737609 2.711246 2.044937 46 H 4.209257 4.652946 5.517706 2.613218 5.167182 47 H 3.468030 4.386214 6.609958 3.937023 5.954483 48 H 4.613107 3.476647 4.914461 3.345841 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466383 6.425840 0.000000 9 N 9.121987 11.216189 7.624801 0.000000 10 C 1.319995 1.359448 5.751822 9.905691 0.000000 11 C 2.203583 1.321106 5.646320 11.277251 2.087858 12 C 2.437072 3.601744 3.345027 9.963103 3.473960 13 C 3.301832 4.374593 2.956524 9.969788 4.273096 14 C 4.629228 5.867735 2.474661 10.037608 5.725464 15 C 5.747610 6.877196 3.182661 10.375780 6.759786 16 C 4.751724 6.433624 1.302749 8.885375 6.010614 17 C 6.074973 8.066761 2.305096 7.760355 7.393175 18 C 5.272011 7.377854 1.379617 6.862354 6.578268 19 C 8.198931 10.349719 6.482542 1.159760 9.068001 20 C 5.635854 7.863804 2.463309 5.387718 6.864708 21 C 6.519942 8.772276 3.726313 4.831170 7.710911 22 C 7.227695 9.482963 4.871052 3.508568 8.311987 23 C 7.153154 9.366207 5.079810 2.595338 8.142038 24 C 6.354357 8.517879 4.247543 3.509685 7.340679 25 C 5.544716 7.727637 2.868406 4.832469 6.661612 26 C 3.999047 4.278355 4.421824 11.311940 4.595097 27 C 4.340771 4.331426 5.189449 11.487459 4.671021 28 C 5.404044 4.863830 6.540562 12.802488 5.484733 29 C 6.097725 5.325571 7.210188 13.886402 6.163808 30 C 5.860372 5.278591 6.682707 13.750775 6.106231 31 C 4.879452 4.774033 5.351755 12.528674 5.370832 32 H 2.099126 2.151190 6.384438 9.622147 1.080776 33 H 3.231717 2.148382 6.122011 12.214967 3.147492 34 H 3.256609 5.001668 1.932128 8.131674 4.376122 35 H 5.106183 6.103920 3.316627 10.931505 6.142494 36 H 6.946071 8.964583 3.347761 7.718101 8.253448 37 H 6.884570 9.092671 4.065615 5.634826 8.101473 38 H 8.045874 10.285405 5.828037 3.490534 9.100255 39 H 6.616671 8.665346 4.887759 3.492545 7.480082 40 H 5.157809 7.224725 2.525027 5.646185 6.244967 41 H 4.131915 4.405714 4.940068 10.687215 4.474669 42 H 7.034163 6.032914 8.284967 14.889178 6.972270 43 H 6.659092 5.958090 7.441046 14.659768 6.880337 44 H 3.261382 3.970538 4.038068 10.876834 4.124673 45 H 2.518821 4.195162 2.735913 9.114825 3.753231 46 H 5.642735 6.904565 3.002801 9.652507 6.638820 47 H 6.654700 7.874636 3.486477 10.575524 7.730470 48 H 6.076223 6.861455 4.185276 11.332510 6.939964 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344132 1.553576 0.000000 14 C 4.760922 2.549601 1.563916 0.000000 15 C 5.838094 3.921387 2.560046 1.535504 0.000000 16 C 5.441900 2.967700 2.521310 1.506429 2.487559 17 C 7.219193 4.774178 4.810578 3.917151 4.684438 18 C 6.664629 4.354519 4.256962 3.669094 4.360133 19 C 10.323145 8.892315 8.891049 8.910289 9.277723 20 C 7.366890 5.318007 5.262210 4.931706 5.495544 21 C 8.335839 6.337901 6.492824 6.137827 6.787528 22 C 9.205826 7.409720 7.555126 7.334369 7.902880 23 C 9.208386 7.603558 7.589346 7.528757 7.943027 24 C 8.340484 6.779559 6.571204 6.589635 6.879540 25 C 7.376900 5.594075 5.323378 5.230152 5.568467 26 C 3.218081 2.512298 1.526220 2.538056 3.003933 27 C 3.601009 3.567164 2.532941 3.629287 3.682709 28 C 4.234300 4.702001 3.806364 4.779169 4.685938 29 C 4.540722 5.063729 4.350784 5.133816 5.127422 30 C 4.237502 4.383107 3.849033 4.427704 4.660370 31 C 3.580614 3.107868 2.563036 3.125073 3.626184 32 H 3.131378 4.460437 5.201312 6.634657 7.614215 33 H 1.080493 2.855931 3.535346 4.813828 5.836626 34 H 4.362728 2.651981 1.924582 2.492027 3.080509 35 H 4.876558 2.751083 2.166608 1.092191 2.154728 36 H 8.143506 5.732255 5.869608 4.953859 5.684375 37 H 8.574761 6.486765 6.781585 6.303528 7.067469 38 H 10.033909 8.262155 8.511590 8.263925 8.883474 39 H 8.593248 7.242963 6.916114 7.065043 7.216718 40 H 6.843601 5.128140 4.620087 4.608408 4.789604 41 H 3.903653 3.806589 2.724854 3.871190 3.833381 42 H 5.364303 6.108259 5.433628 6.185575 6.095495 43 H 4.894683 5.066197 4.698288 5.102199 5.373546 44 H 2.736718 1.090445 2.190123 2.809589 4.228217 45 H 3.309674 1.090354 2.180546 2.760720 4.197412 46 H 6.018526 4.219268 2.780651 2.169149 1.091988 47 H 6.795577 4.715987 3.511010 2.171886 1.092397 48 H 5.800420 4.242646 2.824537 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365978 0.000000 19 C 7.735251 6.613945 5.702599 0.000000 20 C 3.596535 2.537563 1.474723 4.227959 0.000000 21 C 4.717024 3.034932 2.503587 3.719739 1.400150 22 C 5.972974 4.411735 3.775515 2.453608 2.420843 23 C 6.316614 5.202925 4.267029 1.435578 2.792382 24 C 5.538277 4.939199 3.764730 2.454092 2.420860 25 C 4.155600 3.756535 2.486784 3.720524 1.399737 26 C 3.866614 6.243172 5.749485 10.262250 6.751169 27 C 4.882594 7.241871 6.556928 10.503487 7.366943 28 C 6.138320 8.535592 7.910952 11.839769 8.748545 29 C 6.585648 8.991118 8.552288 12.884177 9.541139 30 C 5.873833 8.213049 7.955478 12.697145 9.080799 31 C 4.527291 6.847153 6.598114 11.453733 7.747843 32 H 6.805585 8.010064 7.106936 8.879685 7.184213 33 H 5.698541 7.610921 7.192390 11.229869 8.046752 34 H 2.457979 4.200513 3.180666 7.074635 3.776415 35 H 2.119979 4.266768 4.328934 9.790765 5.699072 36 H 3.489964 1.079758 2.208548 6.611145 2.939763 37 H 4.822925 2.753661 2.729103 4.584932 2.160952 38 H 6.859835 5.077517 4.648858 2.674880 3.403760 39 H 6.179773 5.875622 4.633396 2.675717 3.403880 40 H 3.777953 4.022725 2.686193 4.594123 2.150693 41 H 4.904747 7.145188 6.286110 9.746327 6.909142 42 H 7.650925 10.058973 9.630202 13.903064 10.613136 43 H 6.517122 8.771366 8.654354 13.588157 9.854705 44 H 3.358028 5.096982 4.952306 9.789533 6.060333 45 H 2.577487 3.928699 3.507295 8.031007 4.422290 46 H 2.771912 4.807062 4.203491 8.591524 5.103892 47 H 2.697661 4.501474 4.416755 9.467805 5.611426 48 H 3.440311 5.716735 5.412950 10.250670 6.539057 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407678 1.399594 0.000000 24 C 2.788822 2.426249 1.399034 0.000000 25 C 2.414120 2.788950 2.407743 1.386147 0.000000 26 C 8.007203 9.044288 9.000870 7.907685 6.705016 27 C 8.681527 9.584460 9.342068 8.136467 7.060619 28 C 10.064736 10.967879 10.702892 9.477253 8.425690 29 C 10.819733 11.822549 11.684538 10.514459 9.381444 30 C 10.294142 11.397386 11.421888 10.345909 9.123435 31 C 8.937396 10.064972 10.149448 9.123962 7.869193 32 H 7.940833 8.373506 8.098401 7.350693 6.863405 33 H 9.044930 10.002170 10.062773 9.176484 8.129764 34 H 5.095229 5.981328 5.821106 4.711796 3.530226 35 H 6.793315 8.061525 8.386150 7.534940 6.162561 36 H 2.942465 4.261713 5.272143 5.280904 4.280845 37 H 1.084443 2.133519 3.385782 3.873023 3.401679 38 H 2.147060 1.083880 2.157193 3.407923 3.872802 39 H 3.872797 3.408043 2.156644 1.083982 2.147728 40 H 3.395358 3.872504 3.390965 2.142657 1.083570 41 H 8.242463 9.030484 8.656129 7.397790 6.423745 42 H 11.897798 12.889505 12.723565 11.533885 10.422744 43 H 11.020933 12.176341 12.284290 11.254741 9.999559 44 H 6.997698 8.150115 8.470705 7.718392 6.494098 45 H 5.340748 6.428793 6.725027 6.024330 4.850983 46 H 6.462644 7.449652 7.320051 6.160141 4.928730 47 H 6.816847 7.974110 8.116853 7.144082 5.827903 48 H 7.844606 8.946753 8.938869 7.825384 6.543245 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824978 2.428798 1.385004 0.000000 30 C 2.442929 2.786010 2.380964 1.390395 0.000000 31 C 1.394846 2.378984 2.720682 2.393949 1.384266 32 H 5.566433 5.501267 6.282283 7.050952 7.102948 33 H 3.044363 3.530719 3.905661 3.892679 3.446220 34 H 3.196976 3.608842 4.993287 5.876869 5.635205 35 H 2.757780 4.039488 4.998064 5.054820 4.098683 36 H 7.296746 8.317007 9.605656 10.030728 9.208129 37 H 8.305082 9.120033 10.488732 11.129247 10.479348 38 H 10.015576 10.600520 11.984769 12.809256 12.338371 39 H 8.135290 8.179769 9.467699 10.597803 10.570799 40 H 5.900516 6.141379 7.484825 8.489596 8.322636 41 H 2.145858 1.081631 2.146134 3.402915 3.867535 42 H 3.907952 3.404624 2.147426 1.083162 2.162386 43 H 3.410006 3.868919 3.377561 2.162368 1.083405 44 H 2.750562 3.990102 4.925264 4.984179 4.056023 45 H 3.461276 4.469448 5.690249 6.121082 5.430055 46 H 3.332331 3.678544 4.771518 5.477291 5.249542 47 H 4.010722 4.743393 5.667706 5.991361 5.427294 48 H 2.669069 3.205866 3.957422 4.272399 3.877658 31 32 33 34 35 31 C 0.000000 32 H 6.408617 0.000000 33 H 2.985889 4.162234 0.000000 34 H 4.435165 5.011852 4.928221 0.000000 35 H 2.823057 7.125895 4.723223 3.494269 0.000000 36 H 7.844648 8.823047 8.540637 5.240512 5.211898 37 H 9.100595 8.398408 9.218008 5.625598 6.805889 38 H 10.991400 9.119371 10.834734 7.002007 8.928468 39 H 9.425141 7.399272 9.455130 4.997839 8.072664 40 H 7.126283 6.511902 7.555920 2.755379 5.623740 41 H 3.366935 5.160002 4.110304 3.168625 4.522095 42 H 3.386795 7.810682 4.654767 6.930182 6.062240 43 H 2.135498 7.896038 3.966637 6.556833 4.571310 44 H 2.819342 5.160292 2.701194 3.632088 2.565216 45 H 4.112956 4.601892 3.798865 2.537803 3.069277 46 H 4.259606 7.385603 6.174162 2.651948 3.061312 47 H 4.434045 8.584040 6.759017 3.894327 2.513392 48 H 3.078348 7.834930 5.639183 3.746443 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726988 2.457852 0.000000 39 H 6.291342 4.956961 4.302717 0.000000 40 H 4.746943 4.297686 4.956364 2.472533 0.000000 41 H 8.220923 8.792516 10.068851 7.338569 5.459785 42 H 11.094682 12.212330 13.880691 11.576538 9.511228 43 H 9.717310 11.122353 13.085504 11.532104 9.240384 44 H 5.987218 7.000736 8.946491 8.243062 6.075978 45 H 4.834370 5.445737 7.240967 6.599179 4.560155 46 H 5.817992 6.900193 8.476779 6.381371 4.041116 47 H 5.393496 7.007553 8.908217 7.555073 5.156883 48 H 6.714565 8.126171 9.937398 8.086625 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950527 2.518976 0.000000 44 H 4.472724 5.981043 4.535968 0.000000 45 H 4.538757 7.176209 6.086195 1.772236 0.000000 46 H 3.517992 6.437407 6.084138 4.762092 4.409441 47 H 4.912092 6.911096 6.007982 4.909443 4.851867 48 H 3.563563 5.173863 4.576177 4.425157 4.755293 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5125738944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4701193745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000016 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2357 1319. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000758 0.000002208 0.000001612 2 9 0.000000398 0.000001938 0.000002055 3 9 -0.000001256 -0.000000629 -0.000000743 4 8 0.000001071 -0.000001450 0.000000231 5 7 -0.000000702 -0.000001361 0.000001178 6 7 0.000003437 -0.000000449 0.000000034 7 7 0.000002331 -0.000000805 -0.000000550 8 7 0.000000663 0.000001057 0.000001406 9 7 0.000004104 -0.000005292 0.000001812 10 6 0.000001237 -0.000002669 0.000000165 11 6 0.000001874 0.000000464 -0.000000612 12 6 0.000001000 0.000000947 -0.000000265 13 6 0.000001155 0.000000509 0.000000024 14 6 -0.000001149 0.000001858 -0.000000771 15 6 -0.000002179 0.000000556 0.000000556 16 6 -0.000002047 -0.000001081 -0.000000173 17 6 0.000001889 0.000000946 0.000001093 18 6 0.000000347 -0.000000148 0.000001316 19 6 -0.000005445 -0.000000241 -0.000005800 20 6 -0.000001968 -0.000000433 -0.000000413 21 6 -0.000000552 0.000000928 -0.000003881 22 6 0.000001864 -0.000002459 0.000000581 23 6 0.000001133 -0.000002116 0.000000839 24 6 0.000000019 -0.000001110 -0.000001512 25 6 -0.000001552 -0.000000463 -0.000001019 26 6 0.000000038 0.000001115 0.000000996 27 6 0.000000389 0.000000465 -0.000001205 28 6 -0.000001934 0.000000952 -0.000001252 29 6 0.000000372 0.000001462 0.000001334 30 6 -0.000000188 0.000001035 -0.000000134 31 6 -0.000002268 0.000001657 0.000000203 32 1 0.000001576 -0.000002131 -0.000000693 33 1 0.000001319 0.000000426 0.000000174 34 1 0.000000136 -0.000000729 -0.000000086 35 1 -0.000000743 0.000002299 0.000000592 36 1 0.000000286 0.000000917 0.000000356 37 1 0.000000996 -0.000000528 -0.000000010 38 1 0.000001023 -0.000001188 -0.000000836 39 1 -0.000001104 -0.000002392 -0.000001441 40 1 -0.000000960 -0.000001083 -0.000000140 41 1 -0.000000466 -0.000001022 0.000000458 42 1 -0.000000881 0.000000907 0.000000623 43 1 -0.000000077 0.000001605 0.000001387 44 1 0.000001326 0.000001096 0.000000166 45 1 0.000000712 0.000000175 0.000001305 46 1 -0.000001568 0.000000518 -0.000000165 47 1 -0.000001468 0.000001890 0.000000662 48 1 -0.000001432 0.000001847 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005800 RMS 0.000001507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006071 RMS 0.000000671 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 3.90D-10 DEPred=-4.75D-11 R=-8.21D+00 Trust test=-8.21D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00076 0.00210 0.00238 0.00293 0.00484 Eigenvalues --- 0.00527 0.00654 0.00905 0.01135 0.01223 Eigenvalues --- 0.01367 0.01559 0.01790 0.01925 0.01968 Eigenvalues --- 0.02011 0.02054 0.02070 0.02146 0.02166 Eigenvalues --- 0.02173 0.02184 0.02207 0.02218 0.02254 Eigenvalues --- 0.02344 0.02414 0.02465 0.02547 0.02681 Eigenvalues --- 0.02818 0.03134 0.03447 0.03860 0.04034 Eigenvalues --- 0.04508 0.04694 0.04885 0.05213 0.05345 Eigenvalues --- 0.05426 0.05647 0.05917 0.06180 0.06828 Eigenvalues --- 0.07122 0.07817 0.08373 0.09023 0.10435 Eigenvalues --- 0.11873 0.13105 0.13477 0.13603 0.14068 Eigenvalues --- 0.14533 0.14900 0.15405 0.15589 0.15720 Eigenvalues --- 0.15827 0.15927 0.15980 0.16117 0.17198 Eigenvalues --- 0.17488 0.18167 0.19161 0.19935 0.20807 Eigenvalues --- 0.21082 0.21384 0.21912 0.22109 0.22511 Eigenvalues --- 0.22682 0.22971 0.23138 0.23450 0.24325 Eigenvalues --- 0.24461 0.24989 0.25428 0.26504 0.28003 Eigenvalues --- 0.28094 0.28819 0.29063 0.30171 0.31058 Eigenvalues --- 0.31316 0.32608 0.33044 0.33644 0.34364 Eigenvalues --- 0.34496 0.34567 0.34828 0.35062 0.35194 Eigenvalues --- 0.35390 0.35484 0.35527 0.35586 0.35603 Eigenvalues --- 0.35861 0.36040 0.36452 0.36629 0.37040 Eigenvalues --- 0.37779 0.38278 0.38482 0.39410 0.40631 Eigenvalues --- 0.41721 0.42272 0.43262 0.43624 0.43826 Eigenvalues --- 0.44358 0.45516 0.45847 0.46166 0.46666 Eigenvalues --- 0.47745 0.48229 0.48543 0.49067 0.49584 Eigenvalues --- 0.50525 0.51338 0.52906 0.53946 0.58304 Eigenvalues --- 0.60814 0.63716 1.21630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-1.98430122D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00516 -0.01115 0.01221 0.63551 0.35827 Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00001 0.00000 0.00000 0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00001 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64590 R34 2.64512 0.00000 0.00000 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0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 -0.00001 0.00000 -0.00001 1.90153 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93092 0.00000 -0.00001 0.00000 -0.00001 1.93092 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00001 0.00000 0.00001 1.91400 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0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.785170D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992637 7.927608 6.675678 2 9 0 -2.010695 10.811516 2.836265 3 9 0 2.407154 9.474656 -0.004197 4 8 0 1.072925 8.393787 4.466363 5 7 0 1.118809 11.166250 5.086172 6 7 0 2.148034 10.902772 5.922779 7 7 0 2.708322 12.540769 4.467691 8 7 0 -0.510851 7.358519 6.485686 9 7 0 3.788356 4.283125 11.980816 10 6 0 3.072208 11.751552 5.513075 11 6 0 1.473276 12.138031 4.227308 12 6 0 -0.104766 10.395526 5.143725 13 6 0 -0.064918 9.168874 4.191181 14 6 0 -1.364993 8.318331 4.370702 15 6 0 -1.372420 7.102775 3.432545 16 6 0 -1.498531 7.858753 5.799090 17 6 0 -2.208943 7.236680 8.039746 18 6 0 -0.890536 7.008255 7.764942 19 6 0 2.997327 4.745888 11.270061 20 6 0 0.110085 6.430800 8.681513 21 6 0 -0.108079 6.400855 10.064235 22 6 0 0.832882 5.846127 10.916734 23 6 0 2.017507 5.318145 10.390655 24 6 0 2.251340 5.350714 9.011685 25 6 0 1.301004 5.904257 8.167969 26 6 0 0.060032 9.653237 2.749262 27 6 0 1.185285 9.327926 1.994025 28 6 0 1.309291 9.803254 0.698684 29 6 0 0.347723 10.603654 0.104563 30 6 0 -0.780537 10.934494 0.846704 31 6 0 -0.902828 10.458345 2.140736 32 1 0 4.040940 11.807672 5.988979 33 1 0 0.809268 12.516255 3.463431 34 1 0 0.910294 7.951749 5.318832 35 1 0 -2.220221 8.955213 4.134378 36 1 0 -2.757284 7.023173 8.945071 37 1 0 -1.011155 6.828691 10.485453 38 1 0 0.658487 5.828359 11.986343 39 1 0 3.170278 4.942145 8.607160 40 1 0 1.476051 5.926023 7.098854 41 1 0 1.959716 8.708929 2.426492 42 1 0 0.479568 10.958148 -0.910420 43 1 0 -1.564779 11.557512 0.433692 44 1 0 -0.944806 11.045860 4.897822 45 1 0 -0.212251 10.060367 6.175708 46 1 0 -0.492025 6.482623 3.613526 47 1 0 -2.267981 6.499888 3.599360 48 1 0 -1.364289 7.424927 2.388883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901248 0.000000 3 F 8.727647 5.419668 0.000000 4 O 4.650505 4.243978 4.788982 0.000000 5 N 5.469856 3.870622 5.516627 2.841271 0.000000 6 N 5.987066 5.179761 6.102106 3.093867 1.352270 7 N 7.658812 5.284032 5.430426 4.457800 2.190519 8 N 2.553277 5.243185 7.423702 2.767271 4.371870 9 N 9.349257 12.644037 13.133934 8.985438 10.101485 10 C 7.263370 5.821072 6.005567 4.045655 2.083408 11 C 6.608068 3.979032 5.086386 3.773168 1.344490 12 C 4.096010 3.021587 5.801624 2.419243 1.447226 13 C 4.035468 2.884461 4.879122 1.403985 2.488319 14 C 2.848650 2.997899 5.891173 2.440961 3.846012 15 C 3.717979 3.810211 5.632245 2.952153 5.045051 16 C 1.733639 4.214197 7.179390 2.945303 4.277646 17 C 1.718209 6.316247 9.540540 4.987847 5.936249 18 C 2.539790 6.325457 8.793031 4.081115 5.338745 19 C 8.192152 11.532607 12.240034 7.956179 9.109904 20 C 3.986314 7.606268 9.485944 4.748459 6.030629 21 C 4.704675 8.678562 10.823491 6.058277 6.999668 22 C 6.078957 9.901262 11.615131 6.939414 7.898159 23 C 6.761057 10.172136 11.201846 6.741590 7.946416 24 C 6.292583 9.280146 9.915508 5.595436 7.107231 25 C 4.975564 7.967158 8.986412 4.466728 6.100757 26 C 5.264345 2.374255 3.622486 2.358094 2.978484 27 C 6.429137 3.622802 2.346781 2.645316 3.597948 28 C 7.599282 4.075309 1.344366 4.029625 4.598271 29 C 7.842116 3.614904 2.351110 4.943150 5.072230 30 C 6.921827 2.342384 3.607843 4.795044 4.651270 31 C 5.598003 1.354938 4.065017 3.684365 3.641942 32 H 8.062113 6.895957 6.635539 4.773058 3.124953 33 H 6.769690 3.354351 4.881496 4.250898 2.133452 34 H 4.132128 4.782633 5.735370 0.973935 3.229648 35 H 2.847947 2.274832 6.229785 3.357116 4.116275 36 H 2.454290 7.226787 10.619349 6.050447 6.861507 37 H 4.432638 8.681708 11.345427 6.559143 7.245923 38 H 6.777959 10.755479 12.654105 7.956336 8.735980 39 H 7.115135 9.726008 9.761223 5.784368 7.439447 40 H 4.914733 7.361733 7.994565 3.630754 5.624811 41 H 6.572050 4.511424 2.587429 2.246505 3.717452 42 H 8.876332 4.501173 2.595683 5.986469 6.034157 43 H 7.360528 2.554938 4.506250 5.764467 5.385193 44 H 4.132539 2.332607 6.142809 3.360192 2.075687 45 H 3.539658 3.866589 6.737623 2.711278 2.044942 46 H 4.209254 4.652935 5.517737 2.613225 5.167188 47 H 3.468032 4.386188 6.609973 3.937029 5.954485 48 H 4.613113 3.476632 4.914468 3.345837 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466347 6.425814 0.000000 9 N 9.121962 11.216158 7.624807 0.000000 10 C 1.319993 1.359449 5.751784 9.905652 0.000000 11 C 2.203585 1.321106 5.646305 11.277235 2.087857 12 C 2.437074 3.601743 3.345022 9.963114 3.473959 13 C 3.301816 4.374585 2.956517 9.969788 4.273077 14 C 4.629215 5.867732 2.474662 10.037615 5.725449 15 C 5.747594 6.877191 3.182668 10.375787 6.759767 16 C 4.751714 6.433623 1.302750 8.885382 6.010602 17 C 6.074951 8.066749 2.305095 7.760354 7.393152 18 C 5.271976 7.377828 1.379617 6.862358 6.578230 19 C 8.198898 10.349682 6.482545 1.159763 9.067955 20 C 5.635813 7.863768 2.463307 5.387725 6.864661 21 C 6.519890 8.772227 3.726307 4.831176 7.710852 22 C 7.227646 9.482914 4.871051 3.508571 8.311928 23 C 7.153112 9.366164 5.079814 2.595338 8.141985 24 C 6.354318 8.517840 4.247546 3.509687 7.340628 25 C 5.544681 7.727605 2.868409 4.832472 6.661567 26 C 3.999037 4.278350 4.421821 11.311944 4.595083 27 C 4.340752 4.331399 5.189456 11.487471 4.670990 28 C 5.404035 4.863814 6.540568 12.802503 5.484715 29 C 6.097723 5.325573 7.210185 13.886411 6.163804 30 C 5.860381 5.278618 6.682697 13.750779 6.106246 31 C 4.879459 4.774057 5.351743 12.528676 5.370844 32 H 2.099123 2.151190 6.384393 9.622095 1.080776 33 H 3.231720 2.148382 6.122008 12.214959 3.147492 34 H 3.256576 5.001644 1.932128 8.131671 4.376083 35 H 5.106174 6.103921 3.316628 10.931513 6.142485 36 H 6.946055 8.964577 3.347760 7.718096 8.253432 37 H 6.884520 9.092624 4.065607 5.634831 8.101417 38 H 8.045821 10.285349 5.828034 3.490538 9.100190 39 H 6.616643 8.665315 4.887763 3.492546 7.480041 40 H 5.157785 7.224706 2.525035 5.646186 6.244934 41 H 4.131880 4.405667 4.940077 10.687224 4.474616 42 H 7.034163 6.032919 8.284964 14.889189 6.972270 43 H 6.659110 5.958132 7.441031 14.659769 6.880365 44 H 3.261391 3.970531 4.038082 10.876865 4.124674 45 H 2.518842 4.195172 2.735915 9.114859 3.753247 46 H 5.642719 6.904560 3.002806 9.652511 6.638799 47 H 6.654686 7.874632 3.486492 10.575540 7.730452 48 H 6.076202 6.861445 4.185278 11.332512 6.939939 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344135 1.553577 0.000000 14 C 4.760928 2.549602 1.563920 0.000000 15 C 5.838102 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967710 2.521316 1.506431 2.487558 17 C 7.219187 4.774181 4.810579 3.917155 4.684443 18 C 6.664613 4.354517 4.256957 3.669096 4.360139 19 C 10.323123 8.892321 8.891045 8.910293 9.277729 20 C 7.366867 5.318003 5.262201 4.931705 5.495547 21 C 8.335802 6.337888 6.492808 6.137822 6.787530 22 C 9.205791 7.409713 7.555114 7.334369 7.902886 23 C 9.208360 7.603559 7.589340 7.528762 7.943035 24 C 8.340463 6.779563 6.571199 6.589638 6.879546 25 C 7.376884 5.594080 5.323373 5.230155 5.568472 26 C 3.218086 2.512290 1.526221 2.538058 3.003939 27 C 3.600997 3.567157 2.532943 3.629297 3.682729 28 C 4.234295 4.701992 3.806366 4.779174 4.685953 29 C 4.540727 5.063715 4.350783 5.133813 5.127427 30 C 4.237529 4.383097 3.849033 4.427693 4.660362 31 C 3.580642 3.107860 2.563036 3.125061 3.626174 32 H 3.131377 4.460436 5.201289 6.634638 7.614189 33 H 1.080494 2.855931 3.535362 4.813847 5.836650 34 H 4.362720 2.651990 1.924585 2.492039 3.080522 35 H 4.876565 2.751078 2.166612 1.092192 2.154731 36 H 8.143507 5.732264 5.869611 4.953863 5.684376 37 H 8.574723 6.486749 6.781569 6.303523 7.067471 38 H 10.033866 8.262142 8.511575 8.263923 8.883479 39 H 8.593236 7.242973 6.916112 7.065047 7.216722 40 H 6.843598 5.128155 4.620090 4.608414 4.789609 41 H 3.903627 3.806579 2.724852 3.871202 3.833406 42 H 5.364310 6.108245 5.433627 6.185571 6.095498 43 H 4.894722 5.066188 4.698287 5.102182 5.373528 44 H 2.736704 1.090445 2.190119 2.809595 4.228216 45 H 3.309676 1.090355 2.180554 2.760715 4.197415 46 H 6.018536 4.219275 2.780656 2.169150 1.091988 47 H 6.795585 4.715989 3.511014 2.171887 1.092396 48 H 5.800424 4.242641 2.824534 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613941 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717021 3.034928 2.503582 3.719741 1.400147 22 C 5.972975 4.411734 3.775514 2.453606 2.420845 23 C 6.316619 5.202925 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454093 2.420861 25 C 4.155602 3.756530 2.486783 3.720525 1.399736 26 C 3.866619 6.243174 5.749483 10.262250 6.751164 27 C 4.882608 7.241881 6.556934 10.503495 7.366946 28 C 6.138329 8.535600 7.910958 11.839781 8.748548 29 C 6.585649 8.991117 8.552285 12.884182 9.541135 30 C 5.873825 8.213040 7.955468 12.697144 9.080788 31 C 4.527283 6.847144 6.598103 11.453730 7.747831 32 H 6.805568 8.010034 7.106891 8.879625 7.184157 33 H 5.698558 7.610925 7.192385 11.229856 8.046739 34 H 2.457993 4.200516 3.180663 7.074629 3.776406 35 H 2.119983 4.266776 4.328937 9.790770 5.699072 36 H 3.489964 1.079758 2.208546 6.611138 2.939757 37 H 4.822921 2.753658 2.729098 4.584932 2.160949 38 H 6.859835 5.077514 4.648856 2.674878 3.403760 39 H 6.179776 5.875617 4.633396 2.675718 3.403881 40 H 3.777958 4.022721 2.686193 4.594123 2.150691 41 H 4.904761 7.145198 6.286117 9.746334 6.909145 42 H 7.650924 10.058970 9.630199 13.903071 10.613132 43 H 6.517109 8.771351 8.654338 13.588154 9.854690 44 H 3.358057 5.097017 4.952330 9.789559 6.060354 45 H 2.577492 3.928693 3.507296 8.031034 4.422298 46 H 2.771908 4.807060 4.203492 8.591527 5.103892 47 H 2.697662 4.501486 4.416770 9.467821 5.611439 48 H 3.440310 5.716741 5.412953 10.250671 6.539056 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407746 1.386148 0.000000 26 C 8.007189 9.044279 9.000868 7.907685 6.705016 27 C 8.681522 9.584459 9.342074 8.136476 7.060629 28 C 10.064731 10.967879 10.702901 9.477265 8.425702 29 C 10.819720 11.822541 11.684540 10.514464 9.381449 30 C 10.294123 11.397373 11.421884 10.345907 9.123432 31 C 8.937376 10.064958 10.149443 9.123958 7.869188 32 H 7.940764 8.373435 8.098333 7.350628 6.863348 33 H 9.044902 10.002144 10.062756 9.176474 8.129760 34 H 5.095214 5.981316 5.821098 4.711789 3.530220 35 H 6.793312 8.061526 8.386155 7.534945 6.162565 36 H 2.942463 4.261711 5.272140 5.280896 4.280836 37 H 1.084442 2.133520 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407920 3.872799 39 H 3.872794 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872500 3.390966 2.142656 1.083569 41 H 8.242457 9.030481 8.656134 7.397798 6.423755 42 H 11.897785 12.889497 12.723568 11.533891 10.422749 43 H 11.020910 12.176324 12.284283 11.254736 9.999552 44 H 6.997714 8.150134 8.470728 7.718413 6.494120 45 H 5.340742 6.428798 6.725048 6.024357 4.851009 46 H 6.462642 7.449654 7.320057 6.160144 4.928732 47 H 6.816861 7.974128 8.116872 7.144097 5.827917 48 H 7.844604 8.946754 8.938872 7.825384 6.543244 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566416 5.501232 6.282262 7.050947 7.102962 33 H 3.044383 3.530720 3.905666 3.892693 3.446260 34 H 3.196983 3.608854 4.993299 5.876877 5.635211 35 H 2.757778 4.039493 4.998062 5.054810 4.098664 36 H 7.296750 8.317018 9.605664 10.030727 9.208122 37 H 8.305068 9.120026 10.488725 11.129230 10.479327 38 H 10.015564 10.600515 11.984765 12.809243 12.338354 39 H 8.135293 8.179782 9.467716 10.597814 10.570803 40 H 5.900524 6.141398 7.484845 8.489609 8.322641 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750529 3.990066 4.925219 4.984126 4.055976 45 H 3.461275 4.469458 5.690254 6.121073 5.430040 46 H 3.332344 3.678574 4.771544 5.477307 5.249543 47 H 4.010725 4.743411 5.667717 5.991361 5.427277 48 H 2.669068 3.205877 3.957428 4.272400 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408627 0.000000 33 H 2.985932 4.162233 0.000000 34 H 4.435170 5.011804 4.928228 0.000000 35 H 2.823038 7.125883 4.723240 3.494280 0.000000 36 H 7.844641 8.823024 8.540645 5.240514 5.211908 37 H 9.100573 8.398345 9.217978 5.625584 6.805886 38 H 10.991381 9.119295 10.834700 7.001992 8.928468 39 H 9.425142 7.399215 9.455129 4.997835 8.072669 40 H 7.126286 6.511856 7.555929 2.755382 5.623748 41 H 3.366938 5.159943 4.110293 3.168634 4.522102 42 H 3.386794 7.810682 4.654780 6.930190 6.062227 43 H 2.135497 7.896067 3.966688 6.556837 4.571285 44 H 2.819301 5.160295 2.701170 3.632102 2.565216 45 H 4.112941 4.601910 3.798860 2.537836 3.069257 46 H 4.259606 7.385573 6.174189 2.651961 3.061315 47 H 4.434028 8.584016 6.759039 3.894344 2.513393 48 H 3.078335 7.834898 5.639204 3.746447 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291332 4.956958 4.302714 0.000000 40 H 4.746934 4.297681 4.956360 2.472531 0.000000 41 H 8.220932 8.792509 10.068845 7.338582 5.459804 42 H 11.094681 12.212313 13.880679 11.576551 9.511242 43 H 9.717298 11.122327 13.085483 11.532105 9.240385 44 H 5.987262 7.000752 8.946507 8.243085 6.076004 45 H 4.834368 5.445721 7.240964 6.599217 4.560194 46 H 5.817986 6.900191 8.476780 6.381372 4.041118 47 H 5.393503 7.007568 8.908236 7.555084 5.156894 48 H 6.714569 8.126170 9.937399 8.086623 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518974 0.000000 44 H 4.472691 5.980987 4.535925 0.000000 45 H 4.538772 7.176199 6.086175 1.772237 0.000000 46 H 3.518028 6.437422 6.084131 4.762096 4.409456 47 H 4.912117 6.911094 6.007954 4.909445 4.851866 48 H 3.563577 5.173863 4.576159 4.425143 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729804 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5129194326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4704649265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000019 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3652 3586. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3409 3295. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000130 0.000001879 0.000001356 2 9 0.000000263 0.000001809 0.000001284 3 9 -0.000001399 -0.000000123 -0.000000397 4 8 -0.000000168 0.000000299 -0.000001055 5 7 0.000001064 -0.000000583 -0.000000261 6 7 0.000001536 -0.000000731 -0.000000383 7 7 0.000001801 -0.000001661 0.000000101 8 7 -0.000000719 0.000000626 -0.000000012 9 7 -0.000000876 -0.000002458 -0.000002502 10 6 0.000002287 -0.000001206 -0.000000018 11 6 0.000001236 -0.000000264 0.000000158 12 6 0.000001020 0.000000605 0.000000591 13 6 -0.000000195 0.000000040 0.000000565 14 6 -0.000000530 0.000001234 0.000000341 15 6 -0.000001455 0.000001155 0.000000310 16 6 0.000000350 0.000000626 0.000000591 17 6 0.000000351 0.000000708 0.000000563 18 6 -0.000000014 0.000000181 0.000000153 19 6 0.000000577 -0.000003069 -0.000000992 20 6 -0.000000155 -0.000000316 -0.000000309 21 6 0.000000686 -0.000000806 0.000000134 22 6 -0.000000277 -0.000000877 -0.000000698 23 6 0.000000030 -0.000001848 -0.000001113 24 6 -0.000000640 -0.000001698 -0.000001629 25 6 -0.000000274 -0.000001005 -0.000000635 26 6 -0.000000315 0.000000573 0.000000419 27 6 -0.000000628 0.000000123 -0.000000159 28 6 -0.000000837 0.000000232 -0.000000311 29 6 -0.000000800 0.000000807 0.000000548 30 6 -0.000000129 0.000001537 0.000000528 31 6 0.000000142 0.000001097 0.000000674 32 1 0.000002121 -0.000002227 -0.000000605 33 1 0.000001519 -0.000000022 0.000000572 34 1 -0.000000549 -0.000000557 0.000000115 35 1 -0.000000170 0.000001558 0.000000909 36 1 0.000000210 0.000001204 0.000000705 37 1 0.000000837 -0.000000141 0.000000233 38 1 0.000000608 -0.000001300 -0.000000535 39 1 -0.000000861 -0.000002128 -0.000001597 40 1 -0.000000774 -0.000000956 -0.000000871 41 1 -0.000001030 -0.000000413 -0.000000558 42 1 -0.000000770 0.000000990 0.000000353 43 1 0.000000000 0.000001966 0.000001224 44 1 0.000001125 0.000000747 0.000000844 45 1 0.000001138 0.000000220 0.000000516 46 1 -0.000001763 0.000000776 -0.000000014 47 1 -0.000001723 0.000001837 0.000000528 48 1 -0.000001719 0.000001561 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000142 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -2.91D-10 DEPred=-2.79D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00187 0.00277 0.00361 0.00645 Eigenvalues --- 0.00655 0.00894 0.01068 0.01203 0.01222 Eigenvalues --- 0.01383 0.01759 0.01802 0.01943 0.01956 Eigenvalues --- 0.02006 0.02044 0.02103 0.02155 0.02166 Eigenvalues --- 0.02181 0.02188 0.02221 0.02247 0.02269 Eigenvalues --- 0.02346 0.02441 0.02545 0.02609 0.02812 Eigenvalues --- 0.02853 0.03445 0.03669 0.03927 0.04092 Eigenvalues --- 0.04482 0.04637 0.05114 0.05172 0.05266 Eigenvalues --- 0.05475 0.05759 0.06263 0.06593 0.07393 Eigenvalues --- 0.07684 0.08263 0.08553 0.09092 0.10786 Eigenvalues --- 0.11305 0.12734 0.13633 0.13963 0.14050 Eigenvalues --- 0.14700 0.14854 0.15477 0.15558 0.15669 Eigenvalues --- 0.15790 0.15907 0.15928 0.16055 0.17419 Eigenvalues --- 0.17680 0.18103 0.18450 0.19223 0.20698 Eigenvalues --- 0.21272 0.21626 0.21934 0.22139 0.22488 Eigenvalues --- 0.22751 0.22873 0.23330 0.23636 0.24388 Eigenvalues --- 0.24703 0.24957 0.25238 0.27028 0.27486 Eigenvalues --- 0.28302 0.29000 0.29979 0.30262 0.31222 Eigenvalues --- 0.31770 0.32527 0.33166 0.34018 0.34205 Eigenvalues --- 0.34359 0.34501 0.34838 0.34973 0.35058 Eigenvalues --- 0.35441 0.35477 0.35523 0.35541 0.35630 Eigenvalues --- 0.35732 0.36040 0.36586 0.36817 0.37126 Eigenvalues --- 0.37152 0.37697 0.38327 0.39095 0.40608 Eigenvalues --- 0.42026 0.42819 0.43371 0.43626 0.43994 Eigenvalues --- 0.44721 0.45998 0.46352 0.46520 0.47298 Eigenvalues --- 0.47647 0.48367 0.48729 0.49259 0.49861 Eigenvalues --- 0.50797 0.51794 0.53037 0.53963 0.58805 Eigenvalues --- 0.61182 0.64110 1.23895 Eigenvalue 1 is 1.02D-07 Eigenvector: D76 D75 D68 D31 D37 1 -0.26179 -0.25424 -0.19525 -0.17978 -0.17654 D74 D34 D10 D108 D73 1 -0.16941 -0.16692 0.16672 -0.16255 -0.16186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-9.56845541D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12622 -0.00529 -0.00049 0.11177 0.76780 Iteration 1 RMS(Cart)= 0.00010348 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 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27609 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24693 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65313 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00001 0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46185 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93584 0.00000 0.00000 0.00002 0.00002 2.93585 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00002 0.00002 2.90170 R24 2.84674 0.00000 0.00000 -0.00002 -0.00002 2.84673 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06354 R27 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63587 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11193 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 -0.00001 -0.00001 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00928 0.00000 0.00000 0.00001 0.00000 2.00929 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15123 0.00000 0.00000 0.00001 0.00001 2.15124 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 -0.00003 -0.00003 2.14430 A14 2.20985 0.00000 0.00000 0.00003 0.00003 2.20988 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 -0.00001 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00001 0.00001 1.93093 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92940 0.00000 0.00000 0.00001 0.00001 1.92942 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91527 0.00000 0.00000 0.00002 0.00002 1.91529 A25 1.90793 0.00000 0.00000 -0.00002 -0.00002 1.90791 A26 1.92741 0.00000 0.00000 -0.00001 -0.00002 1.92739 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92670 A29 1.88490 0.00000 0.00000 -0.00004 -0.00004 1.88486 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00002 0.00002 1.90250 A32 1.88983 0.00000 0.00000 0.00002 0.00002 1.88986 A33 1.92241 0.00000 0.00000 0.00001 0.00001 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 -0.00003 -0.00003 1.92862 A36 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89637 0.00000 0.00000 0.00001 0.00001 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98468 A40 2.14566 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2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 -0.00001 -0.00001 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00001 0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 -0.00001 -0.00001 2.13794 A75 2.06227 0.00000 0.00000 0.00001 0.00001 2.06228 A76 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 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0.00728 D86 3.13913 0.00000 0.00000 0.00002 0.00002 3.13915 D87 -3.11572 0.00000 0.00000 -0.00002 -0.00002 -3.11574 D88 0.01613 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D91 0.00649 0.00000 0.00000 -0.00001 -0.00001 0.00648 D92 -3.13118 0.00000 0.00000 -0.00003 -0.00003 -3.13122 D93 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14121 D94 0.00260 0.00000 0.00000 -0.00001 -0.00001 0.00260 D95 -0.00430 0.00000 0.00000 0.00001 0.00001 -0.00428 D96 3.14028 0.00000 0.00000 0.00001 0.00002 3.14029 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D98 -3.13537 0.00000 0.00000 0.00002 0.00002 -3.13536 D99 3.13858 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00002 0.00002 0.00324 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00004 0.00004 0.02673 D103 0.00159 0.00000 0.00000 -0.00003 -0.00003 0.00156 D104 3.13757 0.00000 0.00000 0.00001 0.00001 3.13758 D105 -0.02270 0.00000 0.00000 -0.00001 -0.00001 -0.02271 D106 3.10818 0.00000 0.00000 0.00004 0.00004 3.10822 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00192 0.00000 0.00000 0.00007 0.00007 -0.00185 D109 3.13944 0.00000 0.00000 0.00003 0.00003 3.13947 D110 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13616 0.00000 0.00000 -0.00006 -0.00007 -3.13622 D113 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00004 0.00004 -0.00088 D116 3.13996 0.00000 0.00000 0.00005 0.00005 3.14001 D117 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D118 3.14119 0.00000 0.00000 0.00001 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 -0.00002 -0.00002 -3.14026 D120 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 -0.00005 -0.00005 0.00077 D123 -0.00870 0.00000 0.00000 -0.00001 -0.00001 -0.00871 D124 -3.13977 0.00000 0.00000 -0.00006 -0.00006 -3.13983 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-5.678808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992589 7.927604 6.675677 2 9 0 -2.010670 10.811544 2.836345 3 9 0 2.407109 9.474673 -0.004217 4 8 0 1.072935 8.393761 4.466364 5 7 0 1.118867 11.166278 5.086100 6 7 0 2.148140 10.902812 5.922648 7 7 0 2.708310 12.540836 4.467531 8 7 0 -0.510807 7.358497 6.485675 9 7 0 3.788279 4.283173 11.981008 10 6 0 3.072261 11.751641 5.512911 11 6 0 1.473281 12.138032 4.227187 12 6 0 -0.104693 10.395534 5.143740 13 6 0 -0.064895 9.168864 4.191202 14 6 0 -1.364987 8.318353 4.370716 15 6 0 -1.372471 7.102823 3.432513 16 6 0 -1.498491 7.858735 5.799086 17 6 0 -2.208898 7.236652 8.039728 18 6 0 -0.890498 7.008203 7.764924 19 6 0 2.997263 4.745878 11.270193 20 6 0 0.110100 6.430737 8.681517 21 6 0 -0.108159 6.400698 10.064224 22 6 0 0.832776 5.845985 10.916759 23 6 0 2.017476 5.318119 10.390738 24 6 0 2.251403 5.350763 9.011784 25 6 0 1.301086 5.904285 8.168031 26 6 0 0.060035 9.653240 2.749286 27 6 0 1.185285 9.327945 1.994031 28 6 0 1.309271 9.803282 0.698691 29 6 0 0.347671 10.603654 0.104584 30 6 0 -0.780569 10.934500 0.846743 31 6 0 -0.902817 10.458373 2.140789 32 1 0 4.040997 11.807810 5.988803 33 1 0 0.809209 12.516200 3.463342 34 1 0 0.910285 7.951697 5.318818 35 1 0 -2.220180 8.955301 4.134427 36 1 0 -2.757254 7.023176 8.945048 37 1 0 -1.011308 6.828430 10.485397 38 1 0 0.658295 5.828131 11.986351 39 1 0 3.170396 4.942272 8.607303 40 1 0 1.476199 5.926095 7.098927 41 1 0 1.959712 8.708920 2.426468 42 1 0 0.479479 10.958115 -0.910416 43 1 0 -1.564827 11.557493 0.433729 44 1 0 -0.944753 11.045866 4.897892 45 1 0 -0.212106 10.060389 6.175733 46 1 0 -0.492096 6.482641 3.613443 47 1 0 -2.268053 6.499959 3.599320 48 1 0 -1.364360 7.425038 2.388869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901199 0.000000 3 F 8.727608 5.419666 0.000000 4 O 4.650468 4.243967 4.788996 0.000000 5 N 5.469903 3.870561 5.516559 2.841309 0.000000 6 N 5.987154 5.179701 6.101998 3.093892 1.352268 7 N 7.658855 5.283936 5.430341 4.457879 2.190517 8 N 2.553278 5.243161 7.423687 2.767242 4.371938 9 N 9.349256 12.644062 13.134113 8.985538 10.101616 10 C 7.263449 5.820995 6.005474 4.045730 2.083402 11 C 6.608086 3.978935 5.086285 3.773202 1.344487 12 C 4.096029 3.021570 5.801603 2.419244 1.447228 13 C 4.035435 2.884454 4.879125 1.403978 2.488333 14 C 2.848617 2.997866 5.891165 2.440963 3.846035 15 C 3.717951 3.810161 5.632230 2.952182 5.045076 16 C 1.733633 4.214171 7.179365 2.945272 4.277704 17 C 1.718203 6.316197 9.540509 4.987811 5.936321 18 C 2.539792 6.325431 8.793022 4.081095 5.338842 19 C 8.192148 11.532627 12.240184 7.956266 9.110044 20 C 3.986312 7.606259 9.485977 4.748476 6.030753 21 C 4.704639 8.678557 10.823558 6.058326 6.999862 22 C 6.078925 9.901265 11.615232 6.939483 7.898351 23 C 6.761054 10.172145 11.201958 6.741657 7.946549 24 C 6.292611 9.280164 9.915601 5.595486 7.107309 25 C 4.975599 7.967170 8.986467 4.466753 6.100825 26 C 5.264302 2.374250 3.622488 2.358095 2.978441 27 C 6.429105 3.622800 2.346781 2.645326 3.597884 28 C 7.599246 4.075312 1.344362 4.029636 4.598192 29 C 7.842056 3.614900 2.351110 4.943153 5.072158 30 C 6.921773 2.342388 3.607841 4.795048 4.651207 31 C 5.597960 1.354941 4.065012 3.684361 3.641867 32 H 8.062204 6.895884 6.635466 4.773149 3.124945 33 H 6.769637 3.354205 4.881407 4.250895 2.133429 34 H 4.132078 4.782612 5.735385 0.973937 3.229736 35 H 2.847934 2.274763 6.229761 3.357100 4.116229 36 H 2.454265 7.226713 10.619314 6.050410 6.861566 37 H 4.432564 8.681700 11.345492 6.559199 7.246170 38 H 6.777905 10.755482 12.654223 7.956418 8.736213 39 H 7.115179 9.726035 9.761329 5.784418 7.439482 40 H 4.914799 7.361757 7.994601 3.630755 5.624827 41 H 6.572026 4.511426 2.587425 2.246525 3.717428 42 H 8.876264 4.501171 2.595680 5.986474 6.034100 43 H 7.360470 2.554952 4.506241 5.764472 5.385148 44 H 4.132519 2.332609 6.142825 3.360200 2.075681 45 H 3.539746 3.866599 6.737591 2.711258 2.044940 46 H 4.209235 4.652885 5.517708 2.613268 5.167240 47 H 3.468010 4.386130 6.609958 3.937061 5.954517 48 H 4.613071 3.476546 4.914453 3.345865 5.238163 6 7 8 9 10 6 N 0.000000 7 N 2.261477 0.000000 8 N 4.466449 6.425904 0.000000 9 N 9.122138 11.216402 7.624856 0.000000 10 C 1.319998 1.359452 5.751900 9.905906 0.000000 11 C 2.203586 1.321103 5.646355 11.277401 2.087852 12 C 2.437065 3.601744 3.345043 9.963153 3.473954 13 C 3.301819 4.374610 2.956496 9.969854 4.273102 14 C 4.629253 5.867749 2.474671 10.037697 5.725491 15 C 5.747643 6.877210 3.182709 10.375960 6.759824 16 C 4.751798 6.433682 1.302753 8.885423 6.010689 17 C 6.075075 8.066839 2.305091 7.760339 7.393279 18 C 5.272123 7.377957 1.379619 6.862369 6.578391 19 C 8.199090 10.349931 6.482588 1.159767 9.068221 20 C 5.635993 7.863948 2.463328 5.387733 6.864873 21 C 6.520166 8.772500 3.726327 4.831170 7.711168 22 C 7.227920 9.483206 4.871079 3.508562 8.312258 23 C 7.153300 9.366391 5.079850 2.595345 8.142234 24 C 6.354421 8.517989 4.247590 3.509705 7.340787 25 C 5.544774 7.727728 2.868450 4.832487 6.661704 26 C 3.998980 4.278309 4.421799 11.312034 4.595043 27 C 4.340660 4.331336 5.189443 11.487603 4.670920 28 C 5.403924 4.863709 6.540554 12.802647 5.484611 29 C 6.097627 5.325466 7.210156 13.886530 6.163705 30 C 5.860303 5.278512 6.682674 13.750868 6.106156 31 C 4.879378 4.773952 5.351723 12.528742 5.370754 32 H 2.099121 2.151198 6.384527 9.622398 1.080777 33 H 3.231709 2.148391 6.121996 12.215082 3.147490 34 H 3.256682 5.001777 1.932082 8.131770 4.376230 35 H 5.106149 6.103854 3.316642 10.931569 6.142449 36 H 6.946176 8.964659 3.347758 7.718074 8.253556 37 H 6.884866 9.092956 4.065618 5.634822 8.101800 38 H 8.046150 10.285700 5.828058 3.490519 9.100584 39 H 6.616678 8.665415 4.887811 3.492575 7.480134 40 H 5.157795 7.224758 2.525083 5.646204 6.244986 41 H 4.131821 4.405668 4.940068 10.687382 4.474601 42 H 7.034078 6.032827 8.284931 14.889319 6.972183 43 H 6.659051 5.958038 7.441007 14.659848 6.880289 44 H 3.261377 3.970518 4.038076 10.876863 4.124654 45 H 2.518827 4.195164 2.735965 9.114851 3.753230 46 H 5.642799 6.904620 3.002864 9.652742 6.638899 47 H 6.654752 7.874653 3.486552 10.575727 7.730521 48 H 6.076197 6.861404 4.185308 11.332702 6.939938 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344135 1.553587 0.000000 14 C 4.760915 2.549625 1.563916 0.000000 15 C 5.838077 3.921416 2.560057 1.535512 0.000000 16 C 5.441936 2.967743 2.521294 1.506423 2.487560 17 C 7.219241 4.774197 4.810545 3.917130 4.684438 18 C 6.664697 4.354550 4.256943 3.669098 4.360165 19 C 10.323294 8.892366 8.891104 8.910364 9.277877 20 C 7.366989 5.318046 5.262213 4.931732 5.495613 21 C 8.336004 6.337972 6.492842 6.137837 6.787566 22 C 9.206002 7.409790 7.555160 7.334401 7.902955 23 C 9.208514 7.603600 7.589384 7.528820 7.943162 24 C 8.340555 6.779577 6.571235 6.589717 6.879713 25 C 7.376958 5.594092 5.323396 5.230227 5.568621 26 C 3.218018 2.512279 1.526221 2.538040 3.003914 27 C 3.600904 3.567135 2.532946 3.629297 3.682732 28 C 4.234175 4.701970 3.806370 4.779168 4.685937 29 C 4.540613 5.063698 4.350779 5.133779 5.127360 30 C 4.237420 4.383090 3.849035 4.427659 4.660290 31 C 3.580524 3.107840 2.563034 3.125038 3.626133 32 H 3.131375 4.460427 5.201323 6.634695 7.614274 33 H 1.080491 2.855902 3.535322 4.813769 5.836551 34 H 4.362800 2.652013 1.924575 2.492027 3.080538 35 H 4.876478 2.751049 2.166584 1.092195 2.154755 36 H 8.143549 5.732261 5.869568 4.953827 5.684366 37 H 8.574978 6.486870 6.781609 6.303513 7.067454 38 H 10.034126 8.262243 8.511630 8.263944 8.883525 39 H 8.593287 7.242965 6.916150 7.065146 7.216930 40 H 6.843614 5.128144 4.620106 4.608511 4.789802 41 H 3.903590 3.806574 2.724862 3.871211 3.833422 42 H 5.364216 6.108237 5.433624 6.185529 6.095411 43 H 4.894634 5.066196 4.698292 5.102140 5.373434 44 H 2.736706 1.090447 2.190137 2.809597 4.228223 45 H 3.309677 1.090353 2.180562 2.760781 4.197488 46 H 6.018540 4.219315 2.780665 2.169157 1.091980 47 H 6.795562 4.716022 3.511023 2.171897 1.092399 48 H 5.800339 4.242631 2.824525 2.173875 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431490 0.000000 18 C 2.226562 1.365974 0.000000 19 C 7.735289 6.613923 5.702606 0.000000 20 C 3.596547 2.537547 1.474723 4.227967 0.000000 21 C 4.717022 3.034882 2.503577 3.719736 1.400149 22 C 5.972985 4.411694 3.775511 2.453601 2.420847 23 C 6.316647 5.202909 4.267036 1.435578 2.792390 24 C 5.538326 4.939206 3.764746 2.454100 2.420867 25 C 4.155648 3.756548 2.486799 3.720529 1.399738 26 C 3.866591 6.243135 5.749466 10.262328 6.751177 27 C 4.882588 7.241853 6.556926 10.503608 7.366973 28 C 6.138307 8.535569 7.910948 11.839903 8.748576 29 C 6.585609 8.991066 8.552259 12.884281 9.541145 30 C 5.873793 8.212992 7.955446 12.697219 9.080796 31 C 4.527260 6.847103 6.598085 11.453787 7.747837 32 H 6.805668 8.010179 7.107073 8.879940 7.184398 33 H 5.698522 7.610907 7.192402 11.229978 8.046798 34 H 2.457946 4.200469 3.180634 7.074716 3.776421 35 H 2.119996 4.266762 4.328944 9.790818 5.699093 36 H 3.489946 1.079755 2.208550 6.611115 2.939754 37 H 4.822903 2.753573 2.729082 4.584929 2.160949 38 H 6.859835 5.077456 4.648847 2.674870 3.403760 39 H 6.179834 5.875639 4.633415 2.675729 3.403887 40 H 3.778024 4.022762 2.686217 4.594128 2.150693 41 H 4.904746 7.145179 6.286116 9.746471 6.909184 42 H 7.650878 10.058914 9.630170 13.903178 10.613141 43 H 6.517075 8.771301 8.654316 13.588220 9.854695 44 H 3.358062 5.096990 4.952327 9.789564 6.060359 45 H 2.577582 3.928759 3.507361 8.031039 4.422345 46 H 2.771913 4.807073 4.203538 8.591729 5.103989 47 H 2.697678 4.501493 4.416811 9.467980 5.611517 48 H 3.440300 5.716725 5.412971 10.250832 6.539119 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407678 1.399591 0.000000 24 C 2.788822 2.426248 1.399037 0.000000 25 C 2.414113 2.788945 2.407744 1.386149 0.000000 26 C 8.007224 9.044331 9.000925 7.907736 6.705048 27 C 8.681577 9.584538 9.342159 8.136549 7.060675 28 C 10.064785 10.967960 10.702991 9.477344 8.425751 29 C 10.819753 11.822600 11.684609 10.514526 9.381484 30 C 10.294147 11.397416 11.421937 10.345959 9.123465 31 C 8.937395 10.064991 10.149482 9.123999 7.869215 32 H 7.941122 8.373816 8.098627 7.350817 6.863509 33 H 9.045030 10.002287 10.062857 9.176525 8.129789 34 H 5.095262 5.981385 5.821166 4.711841 3.530246 35 H 6.793315 8.061539 8.386195 7.535009 6.162628 36 H 2.942403 4.261658 5.272123 5.280915 4.280863 37 H 1.084445 2.133522 3.385784 3.873025 3.401675 38 H 2.147058 1.083878 2.157190 3.407921 3.872796 39 H 3.872796 3.408042 2.156647 1.083982 2.147731 40 H 3.395353 3.872499 3.390964 2.142655 1.083570 41 H 8.242530 9.030583 8.656239 7.397884 6.423809 42 H 11.897819 12.889560 12.723643 11.533957 10.422785 43 H 11.020928 12.176360 12.284328 11.254783 9.999582 44 H 6.997747 8.150161 8.470729 7.718401 6.494110 45 H 5.340833 6.428864 6.725059 6.024336 4.850999 46 H 6.462716 7.449768 7.320232 6.160359 4.928922 47 H 6.816889 7.974191 8.117011 7.144291 5.828096 48 H 7.844640 8.946827 8.939006 7.825558 6.543394 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405836 1.385361 0.000000 29 C 2.824972 2.428794 1.385003 0.000000 30 C 2.442931 2.786013 2.380967 1.390389 0.000000 31 C 1.394844 2.378985 2.720685 2.393941 1.384268 32 H 5.566391 5.501184 6.282177 7.050864 7.102884 33 H 3.044286 3.530620 3.905546 3.892570 3.446123 34 H 3.196978 3.608863 4.993309 5.876874 5.635207 35 H 2.757737 4.039474 4.998038 5.054756 4.098607 36 H 7.296699 8.316983 9.605625 10.030662 9.208056 37 H 8.305103 9.120082 10.488777 11.129260 10.479347 38 H 10.015625 10.600608 11.984860 12.809313 12.338404 39 H 8.135351 8.179863 9.467806 10.597889 10.570866 40 H 5.900551 6.141431 7.484882 8.489639 8.322675 41 H 2.145863 1.081634 2.146139 3.402916 3.867542 42 H 3.907948 3.404619 2.147422 1.083163 2.162380 43 H 3.410009 3.868920 3.377559 2.162359 1.083403 44 H 2.750548 3.990078 4.925234 4.984146 4.056004 45 H 3.461267 4.469430 5.690227 6.121057 5.430043 46 H 3.332313 3.678567 4.771515 5.477229 5.249466 47 H 4.010702 4.743416 5.667701 5.991286 5.427195 48 H 2.669024 3.205876 3.957405 4.272308 3.877537 31 32 33 34 35 31 C 0.000000 32 H 6.408549 0.000000 33 H 2.985772 4.162239 0.000000 34 H 4.435159 5.011971 4.928255 0.000000 35 H 2.822988 7.125859 4.723087 3.494255 0.000000 36 H 7.844582 8.823170 8.540613 5.240471 5.211874 37 H 9.100590 8.398772 9.218149 5.625636 6.805863 38 H 10.991420 9.119749 10.834885 7.002073 8.928468 39 H 9.425192 7.399331 9.455154 4.997887 8.072753 40 H 7.126317 6.511923 7.555914 2.755378 5.623840 41 H 3.366938 5.159952 4.110249 3.168656 4.522094 42 H 3.386789 7.810610 4.654688 6.930188 6.062167 43 H 2.135504 7.895998 3.966575 6.556832 4.571220 44 H 2.819313 5.160267 2.701147 3.632111 2.565162 45 H 4.112937 4.601881 3.798837 2.537842 3.069286 46 H 4.259559 7.385709 6.174120 2.652000 3.061331 47 H 4.433985 8.584115 6.758934 3.894361 2.513431 48 H 3.078260 7.834929 5.639045 3.746462 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336434 0.000000 38 H 4.726905 2.457852 0.000000 39 H 6.291364 4.956963 4.302716 0.000000 40 H 4.746985 4.297683 4.956358 2.472531 0.000000 41 H 8.220912 8.792585 10.068963 7.338673 5.459833 42 H 11.094610 12.212342 13.880754 11.576631 9.511270 43 H 9.717225 11.122340 13.085524 11.532164 9.240419 44 H 5.987209 7.000815 8.946551 8.243061 6.075987 45 H 4.834412 5.445868 7.241055 6.599164 4.560158 46 H 5.818001 6.900211 8.476874 6.381632 4.041352 47 H 5.393504 7.007521 8.908264 7.555330 5.157130 48 H 6.714546 8.126152 9.937450 8.086845 5.700899 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950531 2.518962 0.000000 44 H 4.472715 5.981019 4.535968 0.000000 45 H 4.538750 7.176191 6.086197 1.772235 0.000000 46 H 3.518038 6.437323 6.084032 4.762114 4.409536 47 H 4.912137 6.910992 6.007840 4.909448 4.851957 48 H 3.563597 5.173748 4.576019 4.425118 4.755324 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774411 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320508 0.0729794 0.0655345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5116361915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4691815247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000009 -0.000023 0.000044 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 5.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3424 1983. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3415 3284. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 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 -0.000000993 0.000001317 0.000001328 2 9 0.000001169 0.000002712 -0.000000264 3 9 0.000000972 0.000000353 -0.000001396 4 8 0.000001512 -0.000002460 0.000000106 5 7 0.000000888 -0.000013300 -0.000002821 6 7 0.000003995 0.000011227 0.000001848 7 7 0.000005782 -0.000005191 0.000000614 8 7 -0.000002181 -0.000003401 -0.000001033 9 7 -0.000008814 0.000000004 -0.000009778 10 6 0.000003098 -0.000005127 0.000001806 11 6 -0.000006568 0.000003830 0.000005333 12 6 -0.000001168 -0.000000679 -0.000002063 13 6 -0.000000349 0.000007093 -0.000003560 14 6 0.000004729 0.000001677 -0.000001448 15 6 -0.000008225 0.000009572 -0.000000393 16 6 -0.000001875 0.000003666 0.000004256 17 6 -0.000003366 0.000000720 0.000001619 18 6 0.000001485 0.000002529 0.000000748 19 6 0.000008840 -0.000003364 0.000005668 20 6 0.000001326 -0.000000273 0.000000508 21 6 -0.000001877 -0.000000373 -0.000001625 22 6 -0.000001281 -0.000000539 -0.000000875 23 6 0.000001474 -0.000005734 -0.000001960 24 6 -0.000002482 -0.000000853 0.000000196 25 6 -0.000001321 -0.000000377 -0.000003060 26 6 0.000006727 0.000002428 -0.000000625 27 6 -0.000001018 -0.000002010 -0.000000810 28 6 -0.000006216 -0.000002757 0.000002277 29 6 0.000004001 0.000001501 -0.000004213 30 6 -0.000000873 0.000001109 0.000004536 31 6 -0.000006197 -0.000000346 -0.000001070 32 1 0.000002490 -0.000002181 -0.000002847 33 1 0.000002771 0.000003025 -0.000001826 34 1 0.000001152 -0.000000145 -0.000000819 35 1 -0.000000881 -0.000004075 0.000002823 36 1 0.000000392 -0.000000894 0.000002861 37 1 0.000003427 -0.000000061 0.000000452 38 1 0.000001044 -0.000000913 0.000000374 39 1 -0.000001101 -0.000002181 -0.000001641 40 1 -0.000000628 -0.000000002 -0.000000436 41 1 -0.000001485 0.000001082 0.000000252 42 1 -0.000000635 0.000001551 0.000001070 43 1 -0.000001036 0.000003133 0.000001886 44 1 0.000001447 -0.000001220 0.000000213 45 1 0.000000955 -0.000000651 0.000001641 46 1 0.000002178 -0.000001617 0.000001091 47 1 0.000000171 0.000002972 0.000000662 48 1 -0.000001458 -0.000000778 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013300 RMS 0.000003326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011957 RMS 0.000001977 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 3.05D-09 DEPred=-5.68D-11 R=-5.37D+01 Trust test=-5.37D+01 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00209 0.00238 0.00340 0.00487 Eigenvalues --- 0.00617 0.00824 0.00895 0.01125 0.01241 Eigenvalues --- 0.01328 0.01706 0.01869 0.01918 0.01944 Eigenvalues --- 0.02012 0.02061 0.02094 0.02134 0.02162 Eigenvalues --- 0.02172 0.02179 0.02225 0.02239 0.02277 Eigenvalues --- 0.02349 0.02437 0.02482 0.02527 0.02592 Eigenvalues --- 0.02752 0.03242 0.03670 0.03944 0.04228 Eigenvalues --- 0.04521 0.04710 0.05136 0.05204 0.05322 Eigenvalues --- 0.05566 0.05698 0.05952 0.06172 0.06798 Eigenvalues --- 0.07117 0.07750 0.08162 0.09012 0.11248 Eigenvalues --- 0.11748 0.12333 0.13104 0.14042 0.14261 Eigenvalues --- 0.14643 0.14755 0.14949 0.15486 0.15594 Eigenvalues --- 0.15791 0.15911 0.15964 0.16136 0.16969 Eigenvalues --- 0.17547 0.17939 0.18527 0.19278 0.19520 Eigenvalues --- 0.21353 0.21571 0.22004 0.22105 0.22275 Eigenvalues --- 0.22661 0.22884 0.23035 0.23926 0.24344 Eigenvalues --- 0.24607 0.24847 0.25421 0.27219 0.27577 Eigenvalues --- 0.28253 0.28773 0.29412 0.30635 0.31063 Eigenvalues --- 0.31633 0.33015 0.33847 0.34104 0.34256 Eigenvalues --- 0.34401 0.34477 0.34711 0.35097 0.35349 Eigenvalues --- 0.35424 0.35476 0.35503 0.35537 0.35650 Eigenvalues --- 0.35697 0.36019 0.36214 0.36460 0.36760 Eigenvalues --- 0.37203 0.37856 0.38291 0.38986 0.40630 Eigenvalues --- 0.41680 0.42588 0.43164 0.43310 0.43980 Eigenvalues --- 0.44536 0.45991 0.46124 0.46629 0.47505 Eigenvalues --- 0.47575 0.48213 0.48763 0.49324 0.49837 Eigenvalues --- 0.50780 0.51100 0.52550 0.53939 0.59041 Eigenvalues --- 0.60942 0.64480 1.25861 Eigenvalue 1 is 4.78D-06 Eigenvector: D33 D30 D36 D34 D31 1 0.32208 0.32197 0.29413 0.28820 0.28810 D35 D32 D37 D38 A84 1 0.26402 0.26391 0.26026 0.23607 -0.14663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-1.96527267D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00858 0.73579 0.03714 0.14298 0.07551 Iteration 1 RMS(Cart)= 0.00012190 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 3.27609 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24693 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65313 0.00000 0.00001 0.00000 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 -0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46185 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93585 0.00000 -0.00002 0.00000 -0.00001 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 -0.00002 0.00000 -0.00002 2.90168 R24 2.84673 0.00001 0.00002 0.00000 0.00001 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06354 0.00000 0.00001 0.00000 0.00002 2.06356 R27 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00000 -0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 -0.00001 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 -0.00001 0.00000 0.00000 2.63372 R44 2.63587 0.00000 0.00001 0.00000 0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00001 0.00001 1.86168 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11193 0.00000 0.00001 0.00000 0.00001 2.11194 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00001 0.00000 0.00001 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00001 1.95793 A9 2.00929 0.00000 0.00000 0.00000 -0.00001 2.00928 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14430 0.00000 0.00003 0.00000 0.00003 2.14433 A14 2.20988 0.00000 -0.00003 0.00000 -0.00003 2.20985 A15 1.95457 0.00000 0.00000 -0.00001 -0.00002 1.95455 A16 1.90152 0.00000 0.00001 0.00000 0.00002 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93093 0.00000 -0.00001 0.00000 -0.00001 1.93092 A19 1.91786 0.00000 0.00000 0.00001 0.00000 1.91786 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00000 -0.00001 -0.00001 1.91399 A22 1.92942 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91529 0.00000 -0.00002 0.00001 -0.00001 1.91529 A25 1.90791 0.00000 0.00002 -0.00001 0.00001 1.90792 A26 1.92739 0.00000 0.00002 0.00000 0.00002 1.92741 A27 1.94381 0.00000 0.00000 -0.00001 -0.00001 1.94380 A28 1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88486 0.00000 0.00004 0.00000 0.00004 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90250 0.00000 -0.00002 0.00000 -0.00002 1.90248 A32 1.88986 0.00000 -0.00002 0.00000 -0.00002 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 -0.00001 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92862 0.00000 0.00003 0.00000 0.00002 1.92864 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89888 A37 1.89638 0.00000 -0.00001 0.00000 -0.00001 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 0.00000 0.00000 0.00000 -0.00001 1.98467 A40 2.14563 0.00000 0.00003 0.00000 0.00003 2.14566 A41 2.15279 0.00000 -0.00002 0.00000 -0.00002 2.15276 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11005 0.00000 0.00002 -0.00001 0.00002 2.11007 A44 2.24692 0.00000 -0.00002 0.00000 -0.00001 2.24691 A45 1.99293 0.00000 0.00001 0.00000 0.00000 1.99293 A46 2.08175 -0.00001 -0.00002 0.00000 -0.00002 2.08172 A47 2.20846 0.00000 0.00002 0.00001 0.00002 2.20848 A48 2.11347 0.00000 0.00001 0.00000 0.00001 2.11348 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00002 2.09043 A50 2.07927 0.00000 0.00001 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10006 0.00000 0.00000 0.00000 0.00001 2.10007 A53 2.07659 0.00000 0.00000 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A58 2.09324 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00001 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 -0.00001 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00001 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 -0.00001 2.08862 A71 2.10146 0.00000 0.00001 0.00000 0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06228 0.00000 -0.00001 0.00000 -0.00001 2.06227 A76 2.10202 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00001 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00001 2.11853 A80 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08394 0.00000 0.00001 0.00000 0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14764 A84 3.14118 0.00000 0.00002 0.00002 0.00004 3.14122 A85 3.14220 0.00000 0.00005 0.00000 0.00005 3.14225 D1 0.00011 0.00000 0.00001 0.00000 0.00002 0.00013 D2 3.12788 0.00000 -0.00002 -0.00001 -0.00003 3.12785 D3 0.00812 0.00000 0.00001 0.00000 0.00000 0.00813 D4 -3.11274 0.00000 0.00003 0.00000 0.00003 -3.11271 D5 1.25632 0.00000 -0.00005 0.00002 -0.00004 1.25629 D6 -0.85775 0.00000 -0.00002 0.00000 -0.00002 -0.85777 D7 -2.95835 0.00000 -0.00003 0.00000 -0.00003 -2.95837 D8 0.00538 0.00000 -0.00007 0.00000 -0.00006 0.00532 D9 3.08618 0.00000 -0.00004 0.00000 -0.00004 3.08614 D10 -0.00654 0.00000 0.00007 0.00000 0.00007 -0.00647 D11 -3.14115 0.00000 0.00002 0.00000 0.00002 -3.14113 D12 -3.08080 0.00000 0.00004 0.00000 0.00005 -3.08075 D13 0.06778 0.00000 -0.00001 0.00001 0.00000 0.06778 D14 -1.58727 0.00000 0.00000 -0.00001 -0.00001 -1.58728 D15 2.55415 0.00000 0.00001 -0.00001 -0.00001 2.55414 D16 0.51009 0.00000 -0.00001 -0.00001 -0.00002 0.51007 D17 1.48030 0.00000 0.00003 -0.00002 0.00001 1.48031 D18 -0.66147 0.00000 0.00004 -0.00002 0.00002 -0.66145 D19 -2.70552 0.00000 0.00003 -0.00002 0.00001 -2.70552 D20 -0.00269 0.00000 0.00004 0.00000 0.00004 -0.00265 D21 3.13196 0.00000 0.00005 0.00000 0.00005 3.13202 D22 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D23 -3.13557 0.00000 -0.00001 0.00000 -0.00001 -3.13558 D24 0.00450 0.00000 -0.00004 0.00000 -0.00004 0.00446 D25 3.13879 0.00000 0.00001 0.00000 0.00001 3.13879 D26 -0.00834 0.00000 -0.00003 0.00000 -0.00003 -0.00837 D27 -3.13604 0.00000 0.00001 0.00001 0.00002 -3.13603 D28 0.01501 0.00000 0.00003 0.00000 0.00003 0.01504 D29 -3.13659 0.00000 0.00000 0.00000 0.00000 -3.13659 D30 0.94798 0.00000 -0.00005 -0.00006 -0.00011 0.94786 D31 3.07055 0.00000 -0.00008 -0.00005 -0.00013 3.07042 D32 -1.09644 0.00000 -0.00005 -0.00005 -0.00011 -1.09655 D33 3.07296 0.00000 -0.00005 -0.00006 -0.00011 3.07285 D34 -1.08765 0.00000 -0.00007 -0.00005 -0.00012 -1.08778 D35 1.02854 0.00000 -0.00005 -0.00005 -0.00010 1.02844 D36 -1.11498 0.00000 -0.00005 -0.00006 -0.00011 -1.11509 D37 1.00759 0.00000 -0.00008 -0.00005 -0.00012 1.00747 D38 3.12379 0.00000 -0.00005 -0.00005 -0.00010 3.12369 D39 -1.04024 0.00000 0.00003 0.00000 0.00003 -1.04021 D40 1.09151 0.00000 0.00003 0.00000 0.00003 1.09154 D41 -3.12864 0.00000 0.00003 0.00000 0.00003 -3.12861 D42 3.12964 0.00000 0.00004 0.00000 0.00004 3.12968 D43 -1.02179 0.00000 0.00005 0.00000 0.00005 -1.02175 D44 1.04124 0.00000 0.00005 0.00000 0.00005 1.04129 D45 1.02521 0.00000 0.00002 0.00000 0.00002 1.02523 D46 -3.12622 0.00000 0.00002 0.00000 0.00002 -3.12620 D47 -1.06319 0.00000 0.00002 0.00000 0.00002 -1.06316 D48 -0.02977 0.00000 0.00003 0.00000 0.00002 -0.02974 D49 -3.13887 0.00000 -0.00001 0.00000 -0.00001 -3.13888 D50 2.04269 0.00000 0.00003 -0.00001 0.00002 2.04271 D51 -1.06641 0.00000 0.00000 -0.00001 -0.00001 -1.06642 D52 -2.13165 0.00000 0.00004 0.00000 0.00003 -2.13162 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00613 0.00000 0.00001 -0.00002 -0.00001 1.00612 D55 3.10288 0.00000 -0.00001 -0.00002 -0.00002 3.10286 D56 -1.08934 0.00000 0.00001 -0.00002 -0.00001 -1.08935 D57 -1.13241 0.00000 -0.00001 -0.00001 -0.00002 -1.13243 D58 0.96435 0.00000 -0.00002 -0.00001 -0.00003 0.96431 D59 3.05531 0.00000 -0.00001 -0.00001 -0.00002 3.05529 D60 3.08403 0.00000 0.00004 -0.00002 0.00002 3.08405 D61 -1.10240 0.00000 0.00002 -0.00002 0.00000 -1.10239 D62 0.98856 0.00000 0.00004 -0.00002 0.00002 0.98858 D63 2.36916 0.00000 -0.00001 -0.00001 -0.00002 2.36914 D64 -0.78758 0.00000 -0.00005 -0.00002 -0.00007 -0.78765 D65 -1.76537 0.00000 -0.00001 -0.00001 -0.00002 -1.76539 D66 1.36108 0.00000 -0.00005 -0.00003 -0.00008 1.36100 D67 0.30919 0.00000 -0.00005 -0.00001 -0.00006 0.30913 D68 -2.84756 0.00000 -0.00009 -0.00002 -0.00011 -2.84767 D69 -0.01462 0.00000 -0.00002 0.00000 -0.00002 -0.01464 D70 3.13783 0.00000 0.00002 0.00000 0.00001 3.13785 D71 3.10417 0.00000 -0.00004 0.00000 -0.00005 3.10412 D72 -0.02657 0.00000 -0.00001 -0.00001 -0.00001 -0.02658 D73 2.83227 0.00000 -0.00008 0.00002 -0.00006 2.83221 D74 -0.30731 0.00000 -0.00008 0.00002 -0.00006 -0.30737 D75 -0.32069 0.00000 -0.00012 0.00003 -0.00009 -0.32078 D76 2.82292 0.00000 -0.00012 0.00002 -0.00010 2.82283 D77 3.13212 0.00000 -0.00002 0.00000 -0.00001 3.13210 D78 -0.02830 0.00000 -0.00004 0.00000 -0.00004 -0.02834 D79 -0.01148 0.00000 -0.00001 0.00001 -0.00001 -0.01149 D80 3.11129 0.00000 -0.00004 0.00000 -0.00004 3.11125 D81 -3.13576 0.00000 0.00003 0.00000 0.00003 -3.13573 D82 -0.00040 0.00000 0.00003 -0.00001 0.00003 -0.00037 D83 0.00781 0.00000 0.00002 0.00000 0.00002 0.00783 D84 -3.14001 0.00000 0.00003 -0.00001 0.00002 -3.13999 D85 0.00728 0.00000 -0.00001 -0.00001 -0.00001 0.00727 D86 3.13915 0.00000 -0.00002 -0.00001 -0.00002 3.13912 D87 -3.11574 0.00000 0.00002 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00001 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D90 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D91 0.00648 0.00000 0.00001 -0.00001 0.00000 0.00648 D92 -3.13122 0.00000 0.00003 0.00000 0.00003 -3.13119 D93 3.14121 0.00000 0.00001 0.00002 0.00002 3.14123 D94 0.00260 0.00000 0.00001 0.00001 0.00002 0.00262 D95 -0.00428 0.00000 -0.00001 0.00001 -0.00001 -0.00429 D96 3.14029 0.00000 -0.00001 0.00000 -0.00001 3.14028 D97 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 D98 -3.13536 0.00000 -0.00002 0.00000 -0.00002 -3.13537 D99 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D100 0.00324 0.00000 -0.00002 0.00000 -0.00001 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00001 -3.10928 D102 0.02673 0.00000 -0.00004 0.00001 -0.00003 0.02670 D103 0.00156 0.00000 0.00003 0.00000 0.00004 0.00159 D104 3.13758 0.00000 -0.00001 0.00000 0.00000 3.13757 D105 -0.02271 0.00000 0.00001 0.00000 0.00001 -0.02270 D106 3.10822 0.00000 -0.00004 0.00000 -0.00004 3.10818 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00185 0.00000 -0.00007 0.00000 -0.00007 -0.00192 D109 3.13947 0.00000 -0.00003 0.00000 -0.00003 3.13944 D110 -0.00024 0.00000 0.00002 0.00000 0.00002 -0.00022 D111 0.00349 0.00000 0.00001 0.00000 0.00001 0.00350 D112 -3.13622 0.00000 0.00006 0.00000 0.00006 -3.13616 D113 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00088 0.00000 -0.00004 0.00000 -0.00004 -0.00092 D116 3.14001 0.00000 -0.00005 0.00000 -0.00005 3.13996 D117 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14119 D119 -3.14026 0.00000 0.00002 0.00000 0.00002 -3.14025 D120 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00077 0.00000 0.00005 0.00000 0.00005 0.00082 D123 -0.00871 0.00000 0.00001 0.00000 0.00001 -0.00870 D124 -3.13983 0.00000 0.00006 0.00000 0.00006 -3.13976 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-3.220854D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992643 7.927620 6.675684 2 9 0 -2.010737 10.811494 2.836238 3 9 0 2.407153 9.474677 -0.004182 4 8 0 1.072917 8.393829 4.466373 5 7 0 1.118811 11.166243 5.086180 6 7 0 2.147991 10.902752 5.922838 7 7 0 2.708401 12.540680 4.467719 8 7 0 -0.510858 7.358530 6.485687 9 7 0 3.788400 4.283154 11.980775 10 6 0 3.072215 11.751485 5.513146 11 6 0 1.473350 12.137980 4.227297 12 6 0 -0.104792 10.395562 5.143708 13 6 0 -0.064939 9.168894 4.191181 14 6 0 -1.365002 8.318335 4.370705 15 6 0 -1.372400 7.102772 3.432555 16 6 0 -1.498537 7.858768 5.799095 17 6 0 -2.208948 7.236688 8.039748 18 6 0 -0.890541 7.008259 7.764943 19 6 0 2.997348 4.745912 11.270044 20 6 0 0.110083 6.430805 8.681509 21 6 0 -0.108086 6.400833 10.064230 22 6 0 0.832880 5.846111 10.916725 23 6 0 2.017516 5.318153 10.390643 24 6 0 2.251352 5.350743 9.011672 25 6 0 1.301012 5.904288 8.167963 26 6 0 0.060009 9.653247 2.749258 27 6 0 1.185272 9.327944 1.994031 28 6 0 1.309280 9.803264 0.698688 29 6 0 0.347704 10.603645 0.104555 30 6 0 -0.780566 10.934476 0.846683 31 6 0 -0.902860 10.458336 2.140719 32 1 0 4.040929 11.807582 5.989090 33 1 0 0.809388 12.516202 3.463382 34 1 0 0.910293 7.951788 5.318843 35 1 0 -2.220239 8.955202 4.134372 36 1 0 -2.757295 7.023181 8.945069 37 1 0 -1.011170 6.828645 10.485454 38 1 0 0.658483 5.828325 11.986334 39 1 0 3.170297 4.942191 8.607145 40 1 0 1.476062 5.926068 7.098849 41 1 0 1.959705 8.708958 2.426510 42 1 0 0.479553 10.958132 -0.910430 43 1 0 -1.564814 11.557480 0.433661 44 1 0 -0.944806 11.045916 4.897768 45 1 0 -0.212319 10.060426 6.175695 46 1 0 -0.491984 6.482649 3.613536 47 1 0 -2.267942 6.499861 3.599379 48 1 0 -1.364286 7.424923 2.388893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901246 0.000000 3 F 8.727644 5.419669 0.000000 4 O 4.650503 4.243980 4.788975 0.000000 5 N 5.469850 3.870680 5.516612 2.841223 0.000000 6 N 5.987012 5.179812 6.102141 3.093828 1.352270 7 N 7.658808 5.284135 5.430379 4.457710 2.190517 8 N 2.553276 5.243193 7.423696 2.767276 4.371856 9 N 9.349260 12.644041 13.133885 8.985418 10.101438 10 C 7.263328 5.821153 6.005586 4.045587 2.083409 11 C 6.608088 3.979130 5.086313 3.773085 1.344489 12 C 4.096019 3.021596 5.801608 2.419238 1.447226 13 C 4.035463 2.884464 4.879120 1.403985 2.488311 14 C 2.848649 2.997900 5.891172 2.440963 3.846013 15 C 3.717989 3.810208 5.632239 2.952149 5.045038 16 C 1.733638 4.214197 7.179387 2.945303 4.277634 17 C 1.718208 6.316252 9.540534 4.987847 5.936240 18 C 2.539792 6.325470 8.793026 4.081119 5.338736 19 C 8.192155 11.532618 12.240005 7.956172 9.109870 20 C 3.986314 7.606281 9.485932 4.748461 6.030613 21 C 4.704677 8.678587 10.823486 6.058284 6.999671 22 C 6.078959 9.901286 11.615121 6.939418 7.898153 23 C 6.761060 10.172150 11.201825 6.741589 7.946392 24 C 6.292584 9.280150 9.915479 5.595429 7.107192 25 C 4.975564 7.967160 8.986388 4.466722 6.100717 26 C 5.264341 2.374256 3.622485 2.358092 2.978494 27 C 6.429133 3.622803 2.346780 2.645311 3.597937 28 C 7.599280 4.075311 1.344366 4.029619 4.598269 29 C 7.842114 3.614905 2.351110 4.943144 5.072249 30 C 6.921829 2.342386 3.607844 4.795043 4.651310 31 C 5.598001 1.354938 4.065018 3.684365 3.641981 32 H 8.062051 6.896038 6.635584 4.772994 3.124954 33 H 6.769742 3.354466 4.881365 4.250811 2.133449 34 H 4.132131 4.782642 5.735362 0.973936 3.229603 35 H 2.847946 2.274833 6.229786 3.357118 4.116297 36 H 2.454284 7.226790 10.619343 6.050448 6.861501 37 H 4.432643 8.681746 11.345434 6.559158 7.245946 38 H 6.777962 10.755508 12.654098 7.956342 8.735983 39 H 7.115136 9.726006 9.761187 5.784358 7.439396 40 H 4.914734 7.361726 7.994536 3.630744 5.624758 41 H 6.572041 4.511424 2.587431 2.246495 3.717419 42 H 8.876332 4.501174 2.595682 5.986463 6.034177 43 H 7.360532 2.554940 4.506251 5.764467 5.385244 44 H 4.132601 2.332610 6.142762 3.360189 2.075691 45 H 3.539640 3.866572 6.737626 2.711302 2.044941 46 H 4.209274 4.652924 5.517708 2.613208 5.167146 47 H 3.468045 4.386196 6.609969 3.937020 5.954477 48 H 4.613114 3.476619 4.914473 3.345842 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466295 6.425768 0.000000 9 N 9.121876 11.216021 7.624798 0.000000 10 C 1.319994 1.359451 5.751721 9.905509 0.000000 11 C 2.203585 1.321106 5.646286 11.277152 2.087859 12 C 2.437072 3.601742 3.345050 9.963130 3.473958 13 C 3.301812 4.374566 2.956521 9.969776 4.273067 14 C 4.629196 5.867727 2.474659 10.037600 5.725433 15 C 5.747566 6.877161 3.182653 10.375749 6.759733 16 C 4.751665 6.433599 1.302750 8.885375 6.010556 17 C 6.074887 8.066724 2.305094 7.760363 7.393090 18 C 5.271917 7.377787 1.379617 6.862356 6.578162 19 C 8.198824 10.349566 6.482542 1.159761 9.067830 20 C 5.635747 7.863704 2.463306 5.387724 6.864574 21 C 6.519838 8.772186 3.726309 4.831181 7.710782 22 C 7.227590 9.482853 4.871051 3.508580 8.311843 23 C 7.153045 9.366068 5.079812 2.595337 8.141875 24 C 6.354242 8.517722 4.247542 3.509677 7.340504 25 C 5.544601 7.727499 2.868404 4.832465 6.661450 26 C 3.999068 4.278360 4.421823 11.311927 4.595113 27 C 4.340780 4.331365 5.189453 11.487438 4.671003 28 C 5.404077 4.863803 6.540565 12.802466 5.484752 29 C 6.097779 5.325617 7.210183 13.886381 6.163875 30 C 5.860443 5.278701 6.682701 13.750765 6.106333 31 C 4.879510 4.774128 5.351748 12.528666 5.370914 32 H 2.099124 2.151193 6.384312 9.621906 1.080776 33 H 3.231718 2.148382 6.122006 12.214891 3.147493 34 H 3.256516 5.001553 1.932136 8.131649 4.375998 35 H 5.106173 6.103956 3.316629 10.931505 6.142499 36 H 6.945991 8.964558 3.347760 7.718120 8.253372 37 H 6.884483 9.092616 4.065614 5.634837 8.101372 38 H 8.045771 10.285302 5.828036 3.490554 9.100114 39 H 6.616563 8.665173 4.887758 3.492529 7.479902 40 H 5.157701 7.224582 2.525028 5.646173 6.244809 41 H 4.131888 4.405585 4.940066 10.687181 4.474592 42 H 7.034224 6.032969 8.284962 14.889156 6.972348 43 H 6.659178 5.958245 7.441037 14.659760 6.880469 44 H 3.261389 3.970539 4.038144 10.876910 4.124678 45 H 2.518832 4.195170 2.735957 9.114910 3.753241 46 H 5.642664 6.904479 3.002795 9.652469 6.638725 47 H 6.654651 7.874611 3.486464 10.575484 7.730416 48 H 6.076195 6.861433 4.185268 11.332479 6.939930 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344116 1.553579 0.000000 14 C 4.760934 2.549615 1.563919 0.000000 15 C 5.838084 3.921395 2.560044 1.535504 0.000000 16 C 5.441904 2.967723 2.521313 1.506430 2.487559 17 C 7.219194 4.774202 4.810578 3.917152 4.684439 18 C 6.664605 4.354549 4.256963 3.669096 4.360127 19 C 10.323058 8.892346 8.891045 8.910286 9.277700 20 C 7.366841 5.318036 5.262206 4.931702 5.495527 21 C 8.335801 6.337934 6.492821 6.137824 6.787512 22 C 9.205774 7.409755 7.555124 7.334369 7.902864 23 C 9.208311 7.603591 7.589344 7.528756 7.943008 24 C 8.340391 6.779584 6.571196 6.589628 6.879515 25 C 7.376819 5.594099 5.323369 5.230145 5.568445 26 C 3.218079 2.512286 1.526222 2.538058 3.003933 27 C 3.600940 3.567147 2.532942 3.629296 3.682720 28 C 4.234253 4.701980 3.806365 4.779174 4.685946 29 C 4.540734 5.063705 4.350781 5.133813 5.127422 30 C 4.237583 4.383095 3.849035 4.427695 4.660360 31 C 3.580696 3.107860 2.563038 3.125062 3.626171 32 H 3.131380 4.460435 5.201280 6.634615 7.614148 33 H 1.080492 2.855929 3.535337 4.813864 5.836640 34 H 4.362650 2.651999 1.924590 2.492045 3.080519 35 H 4.876609 2.751093 2.166612 1.092192 2.154733 36 H 8.143519 5.732284 5.869609 4.953859 5.684371 37 H 8.574753 6.486807 6.781591 6.303533 7.067461 38 H 10.033863 8.262189 8.511589 8.263925 8.883458 39 H 8.593141 7.242987 6.916105 7.065035 7.216688 40 H 6.843513 5.128163 4.620080 4.608401 4.789580 41 H 3.903533 3.806566 2.724847 3.871196 3.833391 42 H 5.364319 6.108234 5.433625 6.185571 6.095494 43 H 4.894803 5.066188 4.698290 5.102186 5.373529 44 H 2.736716 1.090445 2.190123 2.809637 4.228246 45 H 3.309677 1.090355 2.180560 2.760715 4.197418 46 H 6.018472 4.219269 2.780639 2.169149 1.091989 47 H 6.795582 4.716000 3.511010 2.171887 1.092395 48 H 5.800415 4.242643 2.824531 2.173882 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735253 6.613947 5.702599 0.000000 20 C 3.596533 2.537560 1.474719 4.227963 0.000000 21 C 4.717023 3.034930 2.503582 3.719741 1.400147 22 C 5.972975 4.411736 3.775513 2.453608 2.420845 23 C 6.316618 5.202929 4.267031 1.435576 2.792388 24 C 5.538277 4.939200 3.764729 2.454094 2.420862 25 C 4.155599 3.756533 2.486781 3.720525 1.399736 26 C 3.866617 6.243173 5.749487 10.262246 6.751166 27 C 4.882604 7.241876 6.556933 10.503479 7.366940 28 C 6.138326 8.535596 7.910956 11.839762 8.748542 29 C 6.585646 8.991115 8.552286 12.884168 9.541132 30 C 5.873827 8.213044 7.955476 12.697142 9.080793 31 C 4.527283 6.847147 6.598111 11.453732 7.747838 32 H 6.805507 8.009946 7.106797 8.879456 7.184038 33 H 5.698575 7.610962 7.192400 11.229806 8.046734 34 H 2.457998 4.200518 3.180669 7.074619 3.776407 35 H 2.119982 4.266776 4.328941 9.790769 5.699073 36 H 3.489962 1.079758 2.208549 6.611155 2.939767 37 H 4.822928 2.753660 2.729101 4.584929 2.160949 38 H 6.859837 5.077517 4.648856 2.674879 3.403761 39 H 6.179772 5.875621 4.633395 2.675719 3.403882 40 H 3.777954 4.022725 2.686193 4.594121 2.150691 41 H 4.904752 7.145186 6.286107 9.746309 6.909131 42 H 7.650923 10.058969 9.630200 13.903054 10.613128 43 H 6.517111 8.771357 8.654348 13.588156 9.854698 44 H 3.358112 5.097088 4.952404 9.789613 6.060424 45 H 2.577495 3.928704 3.507338 8.031091 4.422352 46 H 2.771916 4.807067 4.203486 8.591497 5.103874 47 H 2.697658 4.501474 4.416743 9.467772 5.611401 48 H 3.440308 5.716734 5.412943 10.250648 6.539040 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399594 0.000000 24 C 2.788820 2.426248 1.399036 0.000000 25 C 2.414113 2.788947 2.407746 1.386147 0.000000 26 C 8.007201 9.044287 9.000868 7.907677 6.705008 27 C 8.681524 9.584457 9.342063 8.136458 7.060613 28 C 10.064732 10.967876 10.702888 9.477244 8.425684 29 C 10.819727 11.822544 11.684532 10.514446 9.381433 30 C 10.294140 11.397386 11.421887 10.345900 9.123425 31 C 8.937394 10.064973 10.149449 9.123955 7.869184 32 H 7.940657 8.373310 8.098183 7.350467 6.863200 33 H 9.044926 10.002149 10.062724 9.176415 8.129709 34 H 5.095219 5.981317 5.821093 4.711779 3.530212 35 H 6.793320 8.061532 8.386156 7.534939 6.162559 36 H 2.942472 4.261722 5.272155 5.280911 4.280849 37 H 1.084442 2.133516 3.385781 3.873019 3.401674 38 H 2.147063 1.083879 2.157192 3.407922 3.872799 39 H 3.872794 3.408042 2.156645 1.083982 2.147729 40 H 3.395352 3.872500 3.390964 2.142654 1.083569 41 H 8.242449 9.030469 8.656114 7.397771 6.423732 42 H 11.897792 12.889499 12.723558 11.533871 10.422732 43 H 11.020931 12.176342 12.284290 11.254731 9.999548 44 H 6.997801 8.150214 8.470790 7.718460 6.494167 45 H 5.340804 6.428862 6.725110 6.024414 4.851060 46 H 6.462625 7.449632 7.320029 6.160112 4.928706 47 H 6.816823 7.974085 8.116824 7.144046 5.827872 48 H 7.844590 8.946737 8.938851 7.825360 6.543224 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824974 2.428796 1.385002 0.000000 30 C 2.442930 2.786014 2.380966 1.390395 0.000000 31 C 1.394849 2.378991 2.720687 2.393949 1.384267 32 H 5.566453 5.501262 6.282321 7.051037 7.103061 33 H 3.044348 3.530619 3.905567 3.892652 3.446291 34 H 3.196985 3.608850 4.993294 5.876874 5.635215 35 H 2.757778 4.039493 4.998064 5.054812 4.098669 36 H 7.296748 8.317013 9.605660 10.030724 9.208124 37 H 8.305090 9.120039 10.488738 11.129250 10.479357 38 H 10.015576 10.600517 11.984766 12.809252 12.338373 39 H 8.135280 8.179757 9.467688 10.597789 10.570788 40 H 5.900509 6.141375 7.484820 8.489585 8.322626 41 H 2.145855 1.081633 2.146143 3.402920 3.867541 42 H 3.907948 3.404621 2.147423 1.083162 2.162385 43 H 3.410006 3.868922 3.377563 2.162369 1.083405 44 H 2.750505 3.990031 4.925176 4.984082 4.055944 45 H 3.461275 4.469463 5.690255 6.121066 5.430030 46 H 3.332321 3.678545 4.771517 5.477283 5.249526 47 H 4.010724 4.743404 5.667715 5.991364 5.427286 48 H 2.669064 3.205878 3.957430 4.272398 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408703 0.000000 33 H 2.985974 4.162235 0.000000 34 H 4.435175 5.011713 4.928163 0.000000 35 H 2.823039 7.125889 4.723303 3.494287 0.000000 36 H 7.844641 8.822934 8.540691 5.240518 5.211904 37 H 9.100603 8.398262 9.218038 5.625596 6.805904 38 H 10.991402 9.119177 10.834721 7.001995 8.928477 39 H 9.425132 7.399041 9.455042 4.997822 8.072660 40 H 7.126273 6.511706 7.555855 2.755369 5.623737 41 H 3.366939 5.159937 4.110163 3.168622 4.522097 42 H 3.386794 7.810784 4.654740 6.930186 6.062230 43 H 2.135498 7.896183 3.966761 6.556842 4.571290 44 H 2.819278 5.160298 2.701185 3.632124 2.565266 45 H 4.112931 4.601902 3.798863 2.537875 3.069244 46 H 4.259588 7.385491 6.174129 2.651947 3.061315 47 H 4.434035 8.583967 6.759054 3.894332 2.513403 48 H 3.078327 7.834888 5.639193 3.746451 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726998 2.457849 0.000000 39 H 6.291348 4.956957 4.302716 0.000000 40 H 4.746946 4.297681 4.956360 2.472529 0.000000 41 H 8.220921 8.792511 10.068836 7.338550 5.459774 42 H 11.094678 12.212333 13.880686 11.576523 9.511217 43 H 9.717302 11.122362 13.085508 11.532093 9.240371 44 H 5.987333 7.000857 8.946594 8.243118 6.076035 45 H 4.834376 5.445787 7.241029 6.599271 4.560237 46 H 5.817994 6.900183 8.476760 6.381336 4.041089 47 H 5.393490 7.007538 8.908194 7.555031 5.156849 48 H 6.714560 8.126163 9.937383 8.086597 5.700686 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950532 2.518975 0.000000 44 H 4.472658 5.980942 4.535897 0.000000 45 H 4.538782 7.176192 6.086162 1.772236 0.000000 46 H 3.517991 6.437398 6.084117 4.762111 4.409463 47 H 4.912100 6.911099 6.007967 4.909493 4.851867 48 H 3.563576 5.173861 4.576152 4.425156 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729808 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5144735372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4720190016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000023 0.000027 -0.000045 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3642 3582. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000291 0.000002187 0.000001002 2 9 0.000000490 0.000001820 0.000001242 3 9 -0.000001191 -0.000000174 -0.000000807 4 8 -0.000000577 -0.000001697 0.000000268 5 7 0.000000281 -0.000001383 0.000000902 6 7 0.000001727 0.000000081 -0.000000314 7 7 0.000002651 -0.000001540 0.000000642 8 7 -0.000000042 0.000000563 0.000000587 9 7 0.000001009 -0.000003501 0.000000402 10 6 0.000001212 -0.000001464 -0.000000983 11 6 0.000002265 0.000000029 0.000000953 12 6 0.000000923 -0.000000548 0.000000558 13 6 0.000000379 0.000001541 0.000000271 14 6 0.000000638 0.000002053 0.000000872 15 6 -0.000001187 0.000001609 0.000000561 16 6 0.000000096 -0.000000671 0.000000411 17 6 -0.000000196 0.000000180 0.000001334 18 6 -0.000000537 0.000001648 -0.000001086 19 6 -0.000001033 -0.000002701 -0.000004762 20 6 -0.000000080 -0.000000841 0.000000341 21 6 0.000000016 -0.000000313 0.000000454 22 6 0.000001819 -0.000001973 -0.000001395 23 6 -0.000001074 -0.000000606 -0.000000495 24 6 -0.000000585 -0.000001489 0.000000178 25 6 -0.000000071 -0.000001852 -0.000001612 26 6 -0.000000739 0.000000494 0.000000029 27 6 -0.000001076 0.000000061 0.000000265 28 6 -0.000000790 -0.000000012 0.000000096 29 6 -0.000000644 0.000001315 -0.000000414 30 6 -0.000000221 0.000000932 0.000001907 31 6 0.000000926 0.000001061 0.000000276 32 1 0.000001765 -0.000002069 -0.000000941 33 1 0.000001024 0.000000464 -0.000000185 34 1 -0.000000915 0.000000457 -0.000001263 35 1 -0.000000361 0.000001844 0.000000735 36 1 0.000000810 0.000001089 0.000000972 37 1 0.000000349 0.000000156 0.000000005 38 1 0.000000469 -0.000001255 -0.000000539 39 1 -0.000000850 -0.000002018 -0.000001720 40 1 -0.000000867 -0.000000694 -0.000000901 41 1 -0.000000882 -0.000000114 -0.000000838 42 1 -0.000000862 0.000001031 0.000000402 43 1 -0.000000073 0.000002019 0.000001061 44 1 0.000001077 0.000000796 0.000000773 45 1 0.000001201 -0.000000053 0.000000288 46 1 -0.000002169 0.000000894 -0.000000176 47 1 -0.000002184 0.000001484 0.000000548 48 1 -0.000001628 0.000001160 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004762 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002390 RMS 0.000000457 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -2.88D-09 DEPred=-3.22D-09 R= 8.93D-01 Trust test= 8.93D-01 RLast= 5.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00219 0.00282 0.00366 0.00509 Eigenvalues --- 0.00602 0.00766 0.00899 0.01055 0.01190 Eigenvalues --- 0.01405 0.01645 0.01782 0.01923 0.01974 Eigenvalues --- 0.02016 0.02049 0.02082 0.02148 0.02163 Eigenvalues --- 0.02171 0.02185 0.02228 0.02239 0.02329 Eigenvalues --- 0.02342 0.02410 0.02512 0.02558 0.02603 Eigenvalues --- 0.02788 0.03136 0.03445 0.03696 0.04082 Eigenvalues --- 0.04484 0.04677 0.05010 0.05217 0.05371 Eigenvalues --- 0.05632 0.05712 0.06237 0.06473 0.07115 Eigenvalues --- 0.07274 0.07745 0.08667 0.08845 0.11294 Eigenvalues --- 0.11699 0.12893 0.13122 0.13913 0.14178 Eigenvalues --- 0.14597 0.14814 0.15095 0.15449 0.15615 Eigenvalues --- 0.15821 0.15904 0.15970 0.16087 0.16740 Eigenvalues --- 0.17690 0.18036 0.19033 0.19465 0.20063 Eigenvalues --- 0.21340 0.21803 0.22032 0.22159 0.22452 Eigenvalues --- 0.22726 0.22975 0.23287 0.23598 0.24358 Eigenvalues --- 0.24707 0.24911 0.25671 0.27098 0.27730 Eigenvalues --- 0.28422 0.28947 0.29346 0.30620 0.31036 Eigenvalues --- 0.31681 0.32010 0.33908 0.34036 0.34364 Eigenvalues --- 0.34485 0.34584 0.34811 0.35149 0.35398 Eigenvalues --- 0.35446 0.35524 0.35567 0.35594 0.35600 Eigenvalues --- 0.35703 0.36074 0.36280 0.36817 0.37440 Eigenvalues --- 0.37575 0.38315 0.38441 0.39332 0.40238 Eigenvalues --- 0.41573 0.42798 0.43197 0.43521 0.44226 Eigenvalues --- 0.44787 0.46143 0.46270 0.46674 0.47395 Eigenvalues --- 0.47699 0.47781 0.48349 0.48992 0.50314 Eigenvalues --- 0.51209 0.51321 0.52680 0.53938 0.57653 Eigenvalues --- 0.60987 0.63788 1.14395 Eigenvalue 1 is 4.98D-05 Eigenvector: D73 D5 D31 D32 D74 1 -0.26872 -0.23278 -0.22461 -0.21972 -0.20119 D75 D30 D7 D37 D38 1 -0.18411 -0.18085 -0.17760 -0.17290 -0.16801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-1.12247166D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07170 0.00794 0.33676 0.07202 0.51158 Iteration 1 RMS(Cart)= 0.00005716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95455 0.00000 0.00001 0.00000 0.00001 1.95456 A16 1.90153 0.00000 0.00000 0.00000 -0.00001 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 -0.00001 1.93091 A19 1.91786 0.00000 -0.00001 0.00001 0.00000 1.91786 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 -0.00001 0.00000 -0.00001 1.91528 A25 1.90792 0.00000 0.00001 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94380 0.00000 0.00001 0.00000 0.00000 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92864 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 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0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00648 0.00000 0.00001 0.00000 0.00001 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14123 0.00000 -0.00001 0.00000 -0.00002 3.14121 D94 0.00262 0.00000 -0.00001 0.00000 -0.00001 0.00260 D95 -0.00429 0.00000 -0.00001 0.00000 -0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02670 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 -0.00001 3.13757 D105 -0.02270 0.00000 0.00001 -0.00001 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.226551D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992631 7.927635 6.675701 2 9 0 -2.010686 10.811516 2.836264 3 9 0 2.407160 9.474630 -0.004188 4 8 0 1.072933 8.393805 4.466383 5 7 0 1.118801 11.166282 5.086148 6 7 0 2.148030 10.902833 5.922759 7 7 0 2.708303 12.540799 4.467636 8 7 0 -0.510851 7.358529 6.485701 9 7 0 3.788333 4.283058 11.980805 10 6 0 3.072198 11.751611 5.513037 11 6 0 1.473258 12.138048 4.227263 12 6 0 -0.104768 10.395549 5.143721 13 6 0 -0.064914 9.168885 4.191193 14 6 0 -1.364986 8.318340 4.370718 15 6 0 -1.372406 7.102777 3.432568 16 6 0 -1.498528 7.858769 5.799107 17 6 0 -2.208939 7.236693 8.039763 18 6 0 -0.890534 7.008264 7.764957 19 6 0 2.997313 4.745826 11.270048 20 6 0 0.110086 6.430797 8.681521 21 6 0 -0.108088 6.400818 10.064241 22 6 0 0.832867 5.846071 10.916732 23 6 0 2.017497 5.318104 10.390650 24 6 0 2.251340 5.350710 9.011680 25 6 0 1.301009 5.904271 8.167972 26 6 0 0.060037 9.653234 2.749269 27 6 0 1.185291 9.327915 1.994034 28 6 0 1.309297 9.803232 0.698690 29 6 0 0.347730 10.603628 0.104562 30 6 0 -0.780528 10.934478 0.846700 31 6 0 -0.902820 10.458340 2.140737 32 1 0 4.040931 11.807747 5.988939 33 1 0 0.809245 12.516250 3.463380 34 1 0 0.910288 7.951761 5.318848 35 1 0 -2.220214 8.955219 4.134385 36 1 0 -2.757279 7.023187 8.945088 37 1 0 -1.011169 6.828640 10.485463 38 1 0 0.658465 5.828275 11.986341 39 1 0 3.170285 4.942155 8.607154 40 1 0 1.476064 5.926063 7.098858 41 1 0 1.959720 8.708919 2.426507 42 1 0 0.479578 10.958114 -0.910423 43 1 0 -1.564769 11.557496 0.433685 44 1 0 -0.944814 11.045873 4.897809 45 1 0 -0.212247 10.060411 6.175712 46 1 0 -0.492012 6.482628 3.613557 47 1 0 -2.267969 6.499891 3.599380 48 1 0 -1.364270 7.424928 2.388906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901252 0.000000 3 F 8.727649 5.419667 0.000000 4 O 4.650506 4.243974 4.788982 0.000000 5 N 5.469861 3.870597 5.516618 2.841275 0.000000 6 N 5.987079 5.179740 6.102099 3.093880 1.352271 7 N 7.658817 5.283999 5.430404 4.457802 2.190519 8 N 2.553275 5.243187 7.423700 2.767275 4.371898 9 N 9.349253 12.644051 13.133930 8.985443 10.101558 10 C 7.263382 5.821048 6.005554 4.045665 2.083412 11 C 6.608070 3.978999 5.086368 3.773168 1.344489 12 C 4.096012 3.021574 5.801624 2.419245 1.447226 13 C 4.035468 2.884458 4.879124 1.403985 2.488317 14 C 2.848653 2.997900 5.891171 2.440962 3.846013 15 C 3.717988 3.810213 5.632237 2.952153 5.045048 16 C 1.733639 4.214198 7.179390 2.945306 4.277659 17 C 1.718208 6.316254 9.540538 4.987849 5.936275 18 C 2.539790 6.325463 8.793028 4.081117 5.338779 19 C 8.192152 11.532622 12.240027 7.956183 9.109977 20 C 3.986312 7.606274 9.485937 4.748459 6.030674 21 C 4.704674 8.678582 10.823495 6.058285 6.999737 22 C 6.078954 9.901283 11.615134 6.939423 7.898235 23 C 6.761055 10.172147 11.201838 6.741593 7.946482 24 C 6.292581 9.280142 9.915486 5.595427 7.107273 25 C 4.975562 7.967151 8.986391 4.466717 6.100787 26 C 5.264346 2.374253 3.622487 2.358092 2.978472 27 C 6.429138 3.622801 2.346781 2.645315 3.597941 28 C 7.599284 4.075309 1.344366 4.029623 4.598258 29 C 7.842118 3.614904 2.351110 4.943148 5.072211 30 C 6.921832 2.342385 3.607842 4.795043 4.651247 31 C 5.598007 1.354938 4.065016 3.684363 3.641920 32 H 8.062127 6.895933 6.635526 4.773069 3.124956 33 H 6.769687 3.354311 4.881477 4.250894 2.133451 34 H 4.132119 4.782626 5.735369 0.973937 3.229671 35 H 2.847955 2.274832 6.229780 3.357116 4.116269 36 H 2.454289 7.226796 10.619348 6.050448 6.861535 37 H 4.432636 8.681738 11.345440 6.559158 7.246000 38 H 6.777957 10.755508 12.654114 7.956349 8.736068 39 H 7.115134 9.725998 9.761193 5.784355 7.439478 40 H 4.914731 7.361711 7.994531 3.630729 5.624814 41 H 6.572049 4.511422 2.587430 2.246504 3.717454 42 H 8.876335 4.501174 2.595681 5.986467 6.034136 43 H 7.360533 2.554938 4.506250 5.764465 5.385165 44 H 4.132537 2.332590 6.142810 3.360193 2.075687 45 H 3.539669 3.866582 6.737625 2.711286 2.044942 46 H 4.209260 4.652937 5.517731 2.613228 5.167190 47 H 3.468046 4.386188 6.609962 3.937033 5.954485 48 H 4.613122 3.476631 4.914454 3.345832 5.238176 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466390 6.425843 0.000000 9 N 9.122058 11.216259 7.624807 0.000000 10 C 1.319993 1.359449 5.751824 9.905764 0.000000 11 C 2.203583 1.321107 5.646328 11.277316 2.087859 12 C 2.437075 3.601744 3.345041 9.963157 3.473962 13 C 3.301821 4.374581 2.956520 9.969798 4.273080 14 C 4.629225 5.867729 2.474659 10.037611 5.725456 15 C 5.747604 6.877182 3.182657 10.375761 6.759771 16 C 4.751737 6.433634 1.302749 8.885381 6.010623 17 C 6.074987 8.066777 2.305094 7.760350 7.393188 18 C 5.272023 7.377865 1.379616 6.862355 6.578277 19 C 8.198995 10.349779 6.482546 1.159760 9.068065 20 C 5.635875 7.863821 2.463306 5.387723 6.864726 21 C 6.519975 8.772309 3.726309 4.831172 7.710944 22 C 7.227743 9.483010 4.871052 3.508567 8.312035 23 C 7.153201 9.366249 5.079813 2.595337 8.142082 24 C 6.354383 8.517895 4.247542 3.509691 7.340698 25 C 5.544731 7.727643 2.868404 4.832474 6.661619 26 C 3.999032 4.278332 4.421821 11.311951 4.595075 27 C 4.340751 4.331385 5.189455 11.487472 4.670985 28 C 5.404026 4.863789 6.540566 12.802503 5.484700 29 C 6.097706 5.325538 7.210184 13.886414 6.163780 30 C 5.860361 5.278578 6.682699 13.750788 6.106218 31 C 4.879442 4.774024 5.351745 12.528686 5.370822 32 H 2.099124 2.151191 6.384436 9.622225 1.080776 33 H 3.231718 2.148384 6.122022 12.215029 3.147494 34 H 3.256615 5.001668 1.932125 8.131679 4.376119 35 H 5.106177 6.103911 3.316629 10.931516 6.142484 36 H 6.946091 8.964609 3.347758 7.718091 8.253470 37 H 6.884610 9.092715 4.065612 5.634825 8.101515 38 H 8.045928 10.285462 5.828037 3.490530 9.100312 39 H 6.616696 8.665358 4.887759 3.492552 7.480099 40 H 5.157808 7.224713 2.525025 5.646190 6.244956 41 H 4.131888 4.405665 4.940073 10.687221 4.474622 42 H 7.034143 6.032878 8.284963 14.889191 6.972241 43 H 6.659083 5.958086 7.441032 14.659779 6.880331 44 H 3.261390 3.970531 4.038096 10.876910 4.124676 45 H 2.518842 4.195171 2.735950 9.114909 3.753248 46 H 5.642734 6.904556 3.002793 9.652476 6.638810 47 H 6.654700 7.874625 3.486484 10.575511 7.730460 48 H 6.076199 6.861421 4.185267 11.332484 6.939930 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344130 1.553577 0.000000 14 C 4.760922 2.549605 1.563919 0.000000 15 C 5.838090 3.921390 2.560049 1.535504 0.000000 16 C 5.441915 2.967719 2.521317 1.506431 2.487557 17 C 7.219211 4.774198 4.810581 3.917156 4.684439 18 C 6.664643 4.354539 4.256961 3.669095 4.360129 19 C 10.323202 8.892365 8.891056 8.910290 9.277702 20 C 7.366910 5.318031 5.262204 4.931701 5.495530 21 C 8.335872 6.337933 6.492822 6.137824 6.787513 22 C 9.205872 7.409762 7.555129 7.334370 7.902864 23 C 9.208429 7.603599 7.589348 7.528757 7.943010 24 C 8.340505 6.779584 6.571194 6.589627 6.879519 25 C 7.376912 5.594093 5.323365 5.230143 5.568449 26 C 3.218068 2.512288 1.526222 2.538057 3.003934 27 C 3.600984 3.567159 2.532945 3.629295 3.682721 28 C 4.234274 4.701991 3.806368 4.779172 4.685945 29 C 4.540696 5.063711 4.350783 5.133812 5.127421 30 C 4.237492 4.383091 3.849033 4.427694 4.660361 31 C 3.580609 3.107852 2.563036 3.125062 3.626174 32 H 3.131380 4.460439 5.201293 6.634647 7.614197 33 H 1.080494 2.855930 3.535353 4.813834 5.836629 34 H 4.362739 2.652001 1.924582 2.492028 3.080506 35 H 4.876552 2.751077 2.166610 1.092192 2.154731 36 H 8.143533 5.732280 5.869614 4.953864 5.684372 37 H 8.574803 6.486803 6.781591 6.303531 7.067459 38 H 10.033963 8.262201 8.511596 8.263927 8.883458 39 H 8.593266 7.242986 6.916102 7.065033 7.216694 40 H 6.843597 5.128147 4.620067 4.608395 4.789585 41 H 3.903625 3.806584 2.724854 3.871199 3.833395 42 H 5.364276 6.108240 5.433627 6.185570 6.095493 43 H 4.894679 5.066178 4.698286 5.102183 5.373529 44 H 2.736704 1.090445 2.190117 2.809592 4.228211 45 H 3.309676 1.090355 2.180559 2.760729 4.197428 46 H 6.018529 4.219278 2.780657 2.169150 1.091988 47 H 6.795574 4.715992 3.511014 2.171887 1.092396 48 H 5.800398 4.242634 2.824527 2.173882 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596533 2.537557 1.474720 4.227964 0.000000 21 C 4.717023 3.034925 2.503581 3.719742 1.400147 22 C 5.972976 4.411730 3.775512 2.453609 2.420844 23 C 6.316618 5.202923 4.267030 1.435577 2.792387 24 C 5.538276 4.939195 3.764728 2.454095 2.420860 25 C 4.155597 3.756530 2.486782 3.720526 1.399736 26 C 3.866619 6.243176 5.749485 10.262257 6.751164 27 C 4.882607 7.241881 6.556933 10.503494 7.366942 28 C 6.138329 8.535600 7.910957 11.839779 8.748544 29 C 6.585648 8.991119 8.552285 12.884184 9.541133 30 C 5.873827 8.213046 7.955472 12.697152 9.080790 31 C 4.527286 6.847150 6.598108 11.453741 7.747835 32 H 6.805591 8.010073 7.106941 8.879751 7.184228 33 H 5.698559 7.610942 7.192407 11.229924 8.046773 34 H 2.457985 4.200509 3.180660 7.074636 3.776404 35 H 2.119985 4.266783 4.328942 9.790775 5.699075 36 H 3.489964 1.079757 2.208545 6.611138 2.939758 37 H 4.822926 2.753653 2.729097 4.584933 2.160948 38 H 6.859838 5.077511 4.648855 2.674879 3.403760 39 H 6.179771 5.875618 4.633395 2.675719 3.403881 40 H 3.777949 4.022722 2.686192 4.594124 2.150691 41 H 4.904759 7.145195 6.286113 9.746329 6.909138 42 H 7.650924 10.058972 9.630199 13.903071 10.613129 43 H 6.517110 8.771357 8.654343 13.588164 9.854693 44 H 3.358060 5.097032 4.952349 9.789605 6.060380 45 H 2.577514 3.928721 3.507332 8.031086 4.422338 46 H 2.771906 4.807052 4.203478 8.591491 5.103868 47 H 2.697663 4.501485 4.416764 9.467792 5.611424 48 H 3.440307 5.716737 5.412943 10.250643 6.539039 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007202 9.044292 9.000872 7.907675 6.705004 27 C 8.681530 9.584466 9.342071 8.136460 7.060611 28 C 10.064738 10.967885 10.702897 9.477247 8.425684 29 C 10.819731 11.822552 11.684540 10.514449 9.381432 30 C 10.294139 11.397389 11.421890 10.345898 9.123420 31 C 8.937393 10.064976 10.149450 9.123951 7.869179 32 H 7.940864 8.373554 8.098444 7.350709 6.863409 33 H 9.044964 10.002215 10.062814 9.176505 8.129777 34 H 5.095220 5.981324 5.821102 4.711783 3.530210 35 H 6.793323 8.061535 8.386158 7.534939 6.162558 36 H 2.942458 4.261705 5.272138 5.280898 4.280840 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872793 3.408041 2.156644 1.083982 2.147729 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242459 9.030483 8.656127 7.397778 6.423735 42 H 11.897796 12.889507 12.723567 11.533874 10.422732 43 H 11.020927 12.176342 12.284290 11.254727 9.999541 44 H 6.997761 8.150185 8.470768 7.718434 6.494132 45 H 5.340798 6.428857 6.725097 6.024389 4.851035 46 H 6.462616 7.449623 7.320023 6.160110 4.928703 47 H 6.816842 7.974103 8.116846 7.144073 5.827899 48 H 7.844588 8.946733 8.938845 7.825354 6.543219 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390394 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566408 5.501228 6.282248 7.050924 7.102935 33 H 3.044360 3.530704 3.905641 3.892657 3.446215 34 H 3.196979 3.608852 4.993297 5.876874 5.635208 35 H 2.757774 4.039489 4.998057 5.054805 4.098662 36 H 7.296752 8.317018 9.605664 10.030730 9.208128 37 H 8.305089 9.120042 10.488741 11.129251 10.479353 38 H 10.015584 10.600529 11.984779 12.809263 12.338379 39 H 8.135277 8.179758 9.467690 10.597790 10.570785 40 H 5.900497 6.141366 7.484812 8.489578 8.322614 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750526 3.990067 4.925218 4.984121 4.055969 45 H 3.461278 4.469462 5.690256 6.121072 5.430037 46 H 3.332341 3.678567 4.771539 5.477303 5.249544 47 H 4.010719 4.743401 5.667706 5.991350 5.427272 48 H 2.669056 3.205861 3.957414 4.272388 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408606 0.000000 33 H 2.985892 4.162236 0.000000 34 H 4.435165 5.011843 4.928238 0.000000 35 H 2.823036 7.125884 4.723221 3.494271 0.000000 36 H 7.844647 8.823066 8.540665 5.240508 5.211915 37 H 9.100600 8.398449 9.218051 5.625594 6.805904 38 H 10.991407 9.119429 10.834786 7.002005 8.928482 39 H 9.425128 7.399286 9.455149 4.997827 8.072659 40 H 7.126261 6.511886 7.555919 2.755357 5.623732 41 H 3.366938 5.159951 4.110288 3.168632 4.522097 42 H 3.386794 7.810653 4.654742 6.930186 6.062223 43 H 2.135496 7.896033 3.966637 6.556832 4.571283 44 H 2.819292 5.160297 2.701170 3.632107 2.565209 45 H 4.112939 4.601911 3.798860 2.537855 3.069267 46 H 4.259607 7.385587 6.174174 2.651945 3.061315 47 H 4.434026 8.584028 6.759017 3.894331 2.513393 48 H 3.078329 7.834892 5.639169 3.746428 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336558 0.000000 38 H 4.726980 2.457853 0.000000 39 H 6.291336 4.956957 4.302714 0.000000 40 H 4.746940 4.297681 4.956361 2.472532 0.000000 41 H 8.220929 8.792520 10.068853 7.338554 5.459769 42 H 11.094683 12.212334 13.880697 11.576525 9.511210 43 H 9.717305 11.122355 13.085510 11.532088 9.240359 44 H 5.987278 7.000809 8.946569 8.243097 6.075995 45 H 4.834394 5.445785 7.241030 6.599241 4.560200 46 H 5.817977 6.900169 8.476749 6.381338 4.041090 47 H 5.393502 7.007551 8.908209 7.555061 5.156880 48 H 6.714566 8.126160 9.937379 8.086591 5.700679 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472695 5.980983 4.535913 0.000000 45 H 4.538778 7.176197 6.086168 1.772237 0.000000 46 H 3.518018 6.437419 6.084133 4.762093 4.409471 47 H 4.912106 6.911084 6.007951 4.909440 4.851884 48 H 3.563559 5.173853 4.576156 4.425130 4.755295 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729800 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5123260945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698715402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000021 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3673 3512. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000696 0.000001520 0.000000569 2 9 -0.000000167 0.000002165 0.000001082 3 9 -0.000001270 -0.000000276 -0.000000551 4 8 -0.000001325 -0.000000424 0.000001306 5 7 0.000002498 -0.000000186 0.000001370 6 7 0.000001124 -0.000002000 0.000000416 7 7 0.000001321 -0.000000418 -0.000000929 8 7 0.000000465 0.000000361 0.000000070 9 7 0.000003608 -0.000005444 0.000001003 10 6 0.000000723 -0.000001881 -0.000000651 11 6 0.000002669 -0.000000120 0.000000216 12 6 0.000000938 0.000000771 0.000000497 13 6 0.000000320 0.000000045 -0.000000522 14 6 -0.000000896 0.000001637 0.000000497 15 6 -0.000001867 0.000001564 0.000000142 16 6 0.000000057 0.000001414 0.000000476 17 6 0.000000024 0.000001370 0.000001191 18 6 0.000000137 0.000000008 -0.000000561 19 6 -0.000004737 0.000000749 -0.000004716 20 6 -0.000000044 -0.000000809 -0.000000282 21 6 -0.000000259 -0.000000395 0.000000070 22 6 0.000001343 -0.000001576 -0.000000210 23 6 0.000000302 -0.000002141 -0.000001676 24 6 -0.000000113 -0.000002120 -0.000000145 25 6 -0.000000462 -0.000000758 -0.000001227 26 6 -0.000000008 0.000000790 -0.000000063 27 6 -0.000001423 0.000000376 0.000000195 28 6 -0.000000910 0.000000124 0.000000053 29 6 -0.000000257 0.000001158 0.000000382 30 6 -0.000000790 0.000001462 0.000001360 31 6 0.000000393 0.000000641 0.000000200 32 1 0.000001755 -0.000002113 -0.000000821 33 1 0.000001682 0.000000184 0.000000323 34 1 0.000000460 -0.000000126 -0.000000918 35 1 -0.000000232 0.000001287 0.000001162 36 1 0.000000126 0.000001222 0.000000810 37 1 0.000000997 -0.000000166 0.000000167 38 1 0.000000507 -0.000001251 -0.000000634 39 1 -0.000001055 -0.000002128 -0.000001712 40 1 -0.000000810 -0.000001021 -0.000000622 41 1 -0.000000759 -0.000000498 -0.000000529 42 1 -0.000000902 0.000001002 0.000000239 43 1 0.000000004 0.000001907 0.000001006 44 1 0.000001216 0.000000735 0.000001011 45 1 0.000001222 -0.000000298 0.000000216 46 1 -0.000001689 0.000000606 -0.000000019 47 1 -0.000001525 0.000001837 0.000000592 48 1 -0.000001691 0.000001216 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005444 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005297 RMS 0.000000451 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 42 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -1.17D-10 DEPred=-2.23D-10 R= 5.27D-01 Trust test= 5.27D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00040 0.00217 0.00342 0.00505 0.00579 Eigenvalues --- 0.00732 0.00775 0.00894 0.01071 0.01326 Eigenvalues --- 0.01562 0.01677 0.01791 0.01931 0.01980 Eigenvalues --- 0.02022 0.02066 0.02144 0.02151 0.02167 Eigenvalues --- 0.02179 0.02199 0.02232 0.02244 0.02254 Eigenvalues --- 0.02356 0.02442 0.02541 0.02577 0.02628 Eigenvalues --- 0.02976 0.03338 0.03552 0.03829 0.04355 Eigenvalues --- 0.04607 0.04706 0.05166 0.05215 0.05383 Eigenvalues --- 0.05523 0.05675 0.06105 0.06660 0.07126 Eigenvalues --- 0.07471 0.08108 0.08548 0.09139 0.11230 Eigenvalues --- 0.11897 0.12112 0.13869 0.13970 0.14187 Eigenvalues --- 0.14605 0.15038 0.15325 0.15517 0.15685 Eigenvalues --- 0.15832 0.15932 0.15995 0.16120 0.17817 Eigenvalues --- 0.17853 0.18168 0.18837 0.19526 0.20141 Eigenvalues --- 0.20703 0.21808 0.22004 0.22206 0.22385 Eigenvalues --- 0.22738 0.22872 0.22986 0.23803 0.24152 Eigenvalues --- 0.24634 0.24919 0.25460 0.26591 0.27780 Eigenvalues --- 0.27950 0.28914 0.29478 0.30953 0.31160 Eigenvalues --- 0.31810 0.32766 0.33848 0.33928 0.34337 Eigenvalues --- 0.34487 0.34564 0.34746 0.35171 0.35413 Eigenvalues --- 0.35452 0.35537 0.35563 0.35602 0.35698 Eigenvalues --- 0.35728 0.36137 0.36206 0.36826 0.37571 Eigenvalues --- 0.37936 0.38176 0.38655 0.39396 0.40727 Eigenvalues --- 0.42052 0.42896 0.43144 0.43616 0.44116 Eigenvalues --- 0.44610 0.44967 0.46123 0.46615 0.47143 Eigenvalues --- 0.47658 0.47990 0.48892 0.49348 0.49717 Eigenvalues --- 0.51271 0.51422 0.53058 0.53904 0.58878 Eigenvalues --- 0.59328 0.64339 1.22459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-7.37297347D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.25741 0.09755 0.00474 0.51765 0.12266 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00001 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.769512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.927631 6.675692 2 9 0 -2.010691 10.811525 2.836263 3 9 0 2.407151 9.474635 -0.004194 4 8 0 1.072929 8.393801 4.466370 5 7 0 1.118808 11.166266 5.086163 6 7 0 2.148029 10.902805 5.922780 7 7 0 2.708322 12.540780 4.467670 8 7 0 -0.510850 7.358526 6.485689 9 7 0 3.788359 4.283125 11.980814 10 6 0 3.072202 11.751583 5.513070 11 6 0 1.473277 12.138036 4.227288 12 6 0 -0.104766 10.395539 5.143725 13 6 0 -0.064919 9.168884 4.191187 14 6 0 -1.364991 8.318341 4.370709 15 6 0 -1.372415 7.102780 3.432557 16 6 0 -1.498528 7.858764 5.799097 17 6 0 -2.208938 7.236687 8.039752 18 6 0 -0.890533 7.008255 7.764943 19 6 0 2.997324 4.745875 11.270058 20 6 0 0.110086 6.430791 8.681511 21 6 0 -0.108088 6.400828 10.064232 22 6 0 0.832870 5.846096 10.916730 23 6 0 2.017501 5.318124 10.390653 24 6 0 2.251340 5.350706 9.011683 25 6 0 1.301009 5.904256 8.167968 26 6 0 0.060031 9.653238 2.749264 27 6 0 1.185283 9.327919 1.994028 28 6 0 1.309289 9.803239 0.698684 29 6 0 0.347723 10.603638 0.104559 30 6 0 -0.780535 10.934486 0.846699 31 6 0 -0.902827 10.458345 2.140733 32 1 0 4.040931 11.807714 5.988980 33 1 0 0.809276 12.516247 3.463398 34 1 0 0.910291 7.951749 5.318831 35 1 0 -2.220222 8.955220 4.134382 36 1 0 -2.757281 7.023178 8.945075 37 1 0 -1.011167 6.828655 10.485451 38 1 0 0.658467 5.828317 11.986339 39 1 0 3.170282 4.942142 8.607160 40 1 0 1.476064 5.926030 7.098855 41 1 0 1.959710 8.708921 2.426500 42 1 0 0.479570 10.958124 -0.910426 43 1 0 -1.564777 11.557505 0.433686 44 1 0 -0.944811 11.045871 4.897828 45 1 0 -0.212239 10.060382 6.175709 46 1 0 -0.492015 6.482635 3.613540 47 1 0 -2.267971 6.499888 3.599379 48 1 0 -1.364289 7.424925 2.388893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901252 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650505 4.243978 4.788977 0.000000 5 N 5.469853 3.870614 5.516628 2.841269 0.000000 6 N 5.987064 5.179756 6.102118 3.093877 1.352271 7 N 7.658811 5.284023 5.430425 4.457796 2.190520 8 N 2.553278 5.243189 7.423693 2.767272 4.371880 9 N 9.349256 12.644042 13.133923 8.985437 10.101502 10 C 7.263368 5.821066 6.005580 4.045662 2.083410 11 C 6.608066 3.979022 5.086380 3.773160 1.344490 12 C 4.096006 3.021585 5.801626 2.419241 1.447226 13 C 4.035465 2.884461 4.879122 1.403986 2.488318 14 C 2.848651 2.997903 5.891167 2.440963 3.846012 15 C 3.717984 3.810217 5.632235 2.952153 5.045049 16 C 1.733641 4.214202 7.179384 2.945303 4.277650 17 C 1.718209 6.316254 9.540532 4.987847 5.936259 18 C 2.539792 6.325465 8.793022 4.081115 5.338760 19 C 8.192152 11.532616 12.240026 7.956182 9.109929 20 C 3.986315 7.606278 9.485936 4.748462 6.030653 21 C 4.704671 8.678576 10.823489 6.058283 6.999702 22 C 6.078953 9.901277 11.615130 6.939421 7.898195 23 C 6.761058 10.172148 11.201842 6.741597 7.946447 24 C 6.292587 9.280155 9.915499 5.595440 7.107255 25 C 4.975570 7.967166 8.986400 4.466730 6.100776 26 C 5.264343 2.374255 3.622486 2.358092 2.978482 27 C 6.429133 3.622802 2.346781 2.645312 3.597948 28 C 7.599279 4.075309 1.344367 4.029620 4.598270 29 C 7.842115 3.614905 2.351110 4.943147 5.072228 30 C 6.921829 2.342385 3.607843 4.795043 4.651267 31 C 5.598004 1.354939 4.065016 3.684364 3.641938 32 H 8.062110 6.895951 6.635558 4.773068 3.124954 33 H 6.769692 3.354339 4.881476 4.250886 2.133454 34 H 4.132126 4.782635 5.735361 0.973935 3.229664 35 H 2.847949 2.274838 6.229782 3.357119 4.116276 36 H 2.454288 7.226795 10.619342 6.050447 6.861519 37 H 4.432632 8.681727 11.345429 6.559152 7.245962 38 H 6.777952 10.755495 12.654107 7.956344 8.736020 39 H 7.115141 9.726017 9.761213 5.784374 7.439468 40 H 4.914745 7.361740 7.994550 3.630756 5.624823 41 H 6.572043 4.511423 2.587430 2.246498 3.717455 42 H 8.876332 4.501174 2.595682 5.986466 6.034155 43 H 7.360530 2.554937 4.506251 5.764465 5.385187 44 H 4.132528 2.332611 6.142822 3.360194 2.075690 45 H 3.539660 3.866594 6.737619 2.711270 2.044939 46 H 4.209260 4.652937 5.517720 2.613221 5.167181 47 H 3.468037 4.386200 6.609964 3.937028 5.954484 48 H 4.613118 3.476641 4.914462 3.345843 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466365 6.425824 0.000000 9 N 9.121986 11.216179 7.624807 0.000000 10 C 1.319993 1.359449 5.751800 9.905678 0.000000 11 C 2.203583 1.321107 5.646313 11.277251 2.087856 12 C 2.437074 3.601745 3.345029 9.963123 3.473960 13 C 3.301823 4.374585 2.956517 9.969789 4.273083 14 C 4.629221 5.867732 2.474660 10.037613 5.725454 15 C 5.747602 6.877188 3.182658 10.375776 6.759773 16 C 4.751722 6.433627 1.302748 8.885380 6.010609 17 C 6.074962 8.066760 2.305095 7.760352 7.393163 18 C 5.271996 7.377845 1.379616 6.862356 6.578249 19 C 8.198932 10.349713 6.482548 1.159761 9.067992 20 C 5.635843 7.863794 2.463309 5.387723 6.864692 21 C 6.519930 8.772267 3.726308 4.831175 7.710895 22 C 7.227689 9.482958 4.871053 3.508570 8.311975 23 C 7.153153 9.366201 5.079817 2.595337 8.142027 24 C 6.354353 8.517867 4.247550 3.509685 7.340664 25 C 5.544710 7.727625 2.868414 4.832470 6.661595 26 C 3.999045 4.278348 4.421818 11.311943 4.595090 27 C 4.340764 4.331400 5.189450 11.487464 4.671003 28 C 5.404045 4.863813 6.540561 12.802496 5.484726 29 C 6.097729 5.325569 7.210181 13.886406 6.163810 30 C 5.860383 5.278611 6.682696 13.750779 6.106247 31 C 4.879461 4.774051 5.351743 12.528677 5.370845 32 H 2.099123 2.151190 6.384410 9.622125 1.080776 33 H 3.231720 2.148381 6.122014 12.214975 3.147491 34 H 3.256606 5.001659 1.932126 8.131672 4.376109 35 H 5.106180 6.103922 3.316629 10.931514 6.142490 36 H 6.946067 8.964592 3.347760 7.718096 8.253445 37 H 6.884561 9.092670 4.065610 5.634828 8.101463 38 H 8.045867 10.285400 5.828035 3.490540 9.100243 39 H 6.616677 8.665338 4.887769 3.492544 7.480074 40 H 5.157808 7.224715 2.525043 5.646182 6.244954 41 H 4.131897 4.405671 4.940065 10.687214 4.474634 42 H 7.034168 6.032914 8.284959 14.889183 6.972275 43 H 6.659107 5.958123 7.441030 14.659769 6.880362 44 H 3.261388 3.970538 4.038085 10.876870 4.124676 45 H 2.518832 4.195170 2.735924 9.114862 3.753240 46 H 5.642723 6.904550 3.002795 9.652498 6.638801 47 H 6.654692 7.874630 3.486476 10.575520 7.730457 48 H 6.076215 6.861446 4.185272 11.332503 6.939950 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344131 1.553576 0.000000 14 C 4.760925 2.549603 1.563918 0.000000 15 C 5.838096 3.921389 2.560049 1.535504 0.000000 16 C 5.441909 2.967712 2.521314 1.506431 2.487555 17 C 7.219198 4.774187 4.810578 3.917154 4.684437 18 C 6.664627 4.354527 4.256958 3.669095 4.360128 19 C 10.323148 8.892336 8.891050 8.910293 9.277718 20 C 7.366889 5.318019 5.262205 4.931705 5.495534 21 C 8.335837 6.337911 6.492816 6.137822 6.787516 22 C 9.205828 7.409736 7.555123 7.334370 7.902872 23 C 9.208390 7.603579 7.589349 7.528763 7.943024 24 C 8.340484 6.779578 6.571205 6.589640 6.879536 25 C 7.376900 5.594093 5.323378 5.230157 5.568462 26 C 3.218080 2.512292 1.526221 2.538055 3.003936 27 C 3.600992 3.567159 2.532944 3.629292 3.682720 28 C 4.234289 4.701994 3.806366 4.779170 4.685944 29 C 4.540720 5.063718 4.350783 5.133810 5.127422 30 C 4.237521 4.383099 3.849033 4.427692 4.660361 31 C 3.580634 3.107861 2.563036 3.125061 3.626174 32 H 3.131377 4.460436 5.201296 6.634645 7.614198 33 H 1.080495 2.855936 3.535354 4.813841 5.836639 34 H 4.362730 2.652002 1.924587 2.492034 3.080507 35 H 4.876565 2.751081 2.166612 1.092192 2.154732 36 H 8.143520 5.732270 5.869610 4.953861 5.684369 37 H 8.574765 6.486776 6.781580 6.303525 7.067458 38 H 10.033910 8.262168 8.511585 8.263923 8.883463 39 H 8.593253 7.242987 6.916119 7.065051 7.216714 40 H 6.843605 5.128165 4.620094 4.608419 4.789604 41 H 3.903625 3.806581 2.724851 3.871194 3.833392 42 H 5.364303 6.108248 5.433627 6.185568 6.095493 43 H 4.894711 5.066188 4.698286 5.102181 5.373529 44 H 2.736713 1.090446 2.190121 2.809595 4.228218 45 H 3.309677 1.090355 2.180551 2.760719 4.197416 46 H 6.018523 4.219271 2.780651 2.169149 1.091988 47 H 6.795581 4.715989 3.511013 2.171887 1.092396 48 H 5.800422 4.242646 2.824539 2.173888 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735255 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717019 3.034922 2.503581 3.719741 1.400148 22 C 5.972974 4.411728 3.775513 2.453607 2.420845 23 C 6.316620 5.202923 4.267031 1.435575 2.792387 24 C 5.538282 4.939196 3.764731 2.454093 2.420861 25 C 4.155605 3.756533 2.486785 3.720524 1.399737 26 C 3.866617 6.243172 5.749482 10.262253 6.751165 27 C 4.882603 7.241876 6.556928 10.503493 7.366942 28 C 6.138324 8.535595 7.910952 11.839778 8.748544 29 C 6.585646 8.991116 8.552282 12.884182 9.541134 30 C 5.873826 8.213043 7.955470 12.697148 9.080791 31 C 4.527285 6.847147 6.598106 11.453736 7.747836 32 H 6.805575 8.010044 7.106910 8.879666 7.184189 33 H 5.698561 7.610939 7.192400 11.229879 8.046760 34 H 2.457989 4.200514 3.180662 7.074634 3.776409 35 H 2.119985 4.266778 4.328940 9.790774 5.699075 36 H 3.489963 1.079758 2.208548 6.611138 2.939759 37 H 4.822920 2.753651 2.729098 4.584930 2.160950 38 H 6.859832 5.077506 4.648854 2.674881 3.403760 39 H 6.179780 5.875619 4.633397 2.675717 3.403881 40 H 3.777966 4.022729 2.686199 4.594120 2.150693 41 H 4.904752 7.145187 6.286106 9.746328 6.909136 42 H 7.650922 10.058969 9.630196 13.903069 10.613130 43 H 6.517110 8.771354 8.654341 13.588158 9.854694 44 H 3.358055 5.097017 4.952336 9.789570 6.060365 45 H 2.577498 3.928704 3.507310 8.031044 4.422315 46 H 2.771905 4.807054 4.203479 8.591513 5.103875 47 H 2.697656 4.501474 4.416752 9.467799 5.611416 48 H 3.440310 5.716736 5.412945 10.250662 6.539046 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007196 9.044286 9.000874 7.907687 6.705017 27 C 8.681524 9.584461 9.342074 8.136473 7.060623 28 C 10.064732 10.967881 10.702901 9.477261 8.425695 29 C 10.819725 11.822547 11.684543 10.514462 9.381445 30 C 10.294132 11.397383 11.421891 10.345910 9.123433 31 C 8.937386 10.064969 10.149451 9.123963 7.869192 32 H 7.940808 8.373485 8.098380 7.350668 6.863379 33 H 9.044938 10.002181 10.062785 9.176492 8.129773 34 H 5.095221 5.981325 5.821106 4.711793 3.530223 35 H 6.793316 8.061530 8.386160 7.534949 6.162570 36 H 2.942458 4.261705 5.272139 5.280898 4.280841 37 H 1.084442 2.133518 3.385782 3.873019 3.401676 38 H 2.147061 1.083880 2.157193 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083983 2.147728 40 H 3.395354 3.872500 3.390964 2.142653 1.083569 41 H 8.242453 9.030479 8.656130 7.397790 6.423744 42 H 11.897790 12.889503 12.723570 11.533888 10.422744 43 H 11.020920 12.176335 12.284290 11.254739 9.999554 44 H 6.997732 8.150153 8.470743 7.718425 6.494130 45 H 5.340766 6.428821 6.725065 6.024369 4.851020 46 H 6.462624 7.449637 7.320042 6.160131 4.928719 47 H 6.816834 7.974101 8.116849 7.144076 5.827898 48 H 7.844593 8.946743 8.938863 7.825376 6.543237 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428798 1.385002 0.000000 30 C 2.442929 2.786012 2.380964 1.390395 0.000000 31 C 1.394848 2.378989 2.720684 2.393949 1.384266 32 H 5.566425 5.501249 6.282278 7.050957 7.102965 33 H 3.044368 3.530703 3.905645 3.892673 3.446242 34 H 3.196980 3.608847 4.993292 5.876872 5.635209 35 H 2.757777 4.039490 4.998059 5.054809 4.098665 36 H 7.296748 8.317013 9.605659 10.030726 9.208125 37 H 8.305078 9.120032 10.488731 11.129241 10.479341 38 H 10.015573 10.600520 11.984770 12.809252 12.338366 39 H 8.135296 8.179779 9.467711 10.597811 10.570805 40 H 5.900523 6.141389 7.484835 8.489602 8.322640 41 H 2.145855 1.081632 2.146142 3.402920 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162386 43 H 3.410005 3.868921 3.377562 2.162370 1.083405 44 H 2.750538 3.990077 4.925232 4.984139 4.055989 45 H 3.461275 4.469455 5.690252 6.121074 5.430044 46 H 3.332335 3.678558 4.771529 5.477296 5.249537 47 H 4.010724 4.743403 5.667711 5.991359 5.427281 48 H 2.669070 3.205873 3.957424 4.272398 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408630 0.000000 33 H 2.985917 4.162232 0.000000 34 H 4.435169 5.011832 4.928232 0.000000 35 H 2.823039 7.125888 4.723239 3.494279 0.000000 36 H 7.844644 8.823036 8.540663 5.240513 5.211908 37 H 9.100588 8.398390 9.218023 5.625594 6.805893 38 H 10.991394 9.119351 10.834744 7.002003 8.928472 39 H 9.425146 7.399255 9.455142 4.997840 8.072674 40 H 7.126287 6.511879 7.555933 2.755381 5.623755 41 H 3.366937 5.159967 4.110279 3.168623 4.522096 42 H 3.386794 7.810691 4.654760 6.930185 6.062226 43 H 2.135496 7.896066 3.966669 6.556835 4.571285 44 H 2.819312 5.160294 2.701188 3.632112 2.565218 45 H 4.112945 4.601900 3.798868 2.537843 3.069266 46 H 4.259600 7.385579 6.174170 2.651938 3.061315 47 H 4.434032 8.584022 6.759032 3.894325 2.513396 48 H 3.078338 7.834913 5.639194 3.746438 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336560 0.000000 38 H 4.726978 2.457849 0.000000 39 H 6.291336 4.956958 4.302716 0.000000 40 H 4.746944 4.297684 4.956361 2.472528 0.000000 41 H 8.220922 8.792509 10.068845 7.338574 5.459789 42 H 11.094680 12.212323 13.880687 11.576546 9.511233 43 H 9.717301 11.122342 13.085496 11.532107 9.240385 44 H 5.987262 7.000774 8.946527 8.243097 6.076012 45 H 4.834380 5.445752 7.240989 6.599226 4.560201 46 H 5.817979 6.900175 8.476762 6.381362 4.041109 47 H 5.393489 7.007541 8.908206 7.555067 5.156883 48 H 6.714563 8.126161 9.937387 8.086618 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518978 0.000000 44 H 4.472700 5.981002 4.535934 0.000000 45 H 4.538765 7.176201 6.086179 1.772239 0.000000 46 H 3.518007 6.437411 6.084127 4.762094 4.409451 47 H 4.912103 6.911092 6.007961 4.909448 4.851868 48 H 3.563570 5.173859 4.576161 4.425152 4.755295 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729802 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122924110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698378979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000023 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3287 3001. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000794 0.000001006 0.000000815 2 9 0.000000544 0.000001557 0.000000959 3 9 -0.000001546 -0.000000095 -0.000000443 4 8 -0.000001111 0.000000172 -0.000000591 5 7 0.000001802 0.000000359 0.000000026 6 7 0.000001438 -0.000000863 0.000000131 7 7 0.000000812 -0.000001102 0.000000328 8 7 0.000000892 -0.000000917 0.000000493 9 7 0.000000897 -0.000004003 -0.000000740 10 6 0.000002392 -0.000002247 -0.000000045 11 6 0.000001295 -0.000000165 -0.000001338 12 6 0.000000983 0.000000745 0.000000775 13 6 0.000001030 -0.000000202 -0.000000637 14 6 -0.000000757 0.000000784 0.000000490 15 6 -0.000001255 0.000001310 0.000000142 16 6 -0.000001882 0.000002417 -0.000000210 17 6 0.000000509 0.000000985 0.000000541 18 6 -0.000001137 0.000000510 0.000000936 19 6 -0.000000978 -0.000001928 -0.000002330 20 6 0.000000173 -0.000000547 -0.000000376 21 6 0.000000188 -0.000000385 -0.000000128 22 6 0.000000600 -0.000001423 -0.000000164 23 6 -0.000000458 -0.000001457 -0.000001486 24 6 0.000000180 -0.000002030 -0.000000819 25 6 -0.000001223 -0.000000746 -0.000001014 26 6 -0.000000124 0.000000688 0.000000310 27 6 -0.000001233 0.000000296 -0.000000046 28 6 -0.000000112 -0.000000221 -0.000000097 29 6 -0.000001100 0.000001044 0.000000542 30 6 -0.000000411 0.000001431 0.000000784 31 6 -0.000000206 0.000001619 0.000000982 32 1 0.000002125 -0.000002213 -0.000000656 33 1 0.000001614 -0.000000317 0.000001112 34 1 -0.000000464 -0.000000151 0.000000149 35 1 0.000000103 0.000001494 0.000001078 36 1 0.000000508 0.000001180 0.000000814 37 1 0.000000800 -0.000000107 -0.000000044 38 1 0.000000861 -0.000001370 -0.000000877 39 1 -0.000001107 -0.000001858 -0.000001477 40 1 -0.000000989 -0.000000697 -0.000001040 41 1 -0.000000783 -0.000000321 -0.000000718 42 1 -0.000000825 0.000001101 0.000000239 43 1 0.000000141 0.000001877 0.000001038 44 1 0.000001633 0.000000374 0.000000808 45 1 0.000000774 0.000000300 0.000000700 46 1 -0.000001848 0.000000691 -0.000000103 47 1 -0.000001843 0.000001790 0.000000533 48 1 -0.000001695 0.000001640 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004003 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001806 RMS 0.000000284 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 43 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -1.96D-10 DEPred=-7.77D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00225 0.00331 0.00528 0.00599 Eigenvalues --- 0.00752 0.00874 0.01067 0.01291 0.01561 Eigenvalues --- 0.01651 0.01804 0.01891 0.01960 0.02025 Eigenvalues --- 0.02029 0.02053 0.02142 0.02151 0.02173 Eigenvalues --- 0.02183 0.02213 0.02220 0.02266 0.02325 Eigenvalues --- 0.02390 0.02425 0.02506 0.02574 0.02953 Eigenvalues --- 0.03143 0.03254 0.03753 0.04267 0.04491 Eigenvalues --- 0.04546 0.04790 0.05144 0.05312 0.05407 Eigenvalues --- 0.05680 0.05903 0.06910 0.06968 0.07214 Eigenvalues --- 0.07712 0.08549 0.08763 0.09180 0.10519 Eigenvalues --- 0.11567 0.12626 0.13841 0.13997 0.14224 Eigenvalues --- 0.14573 0.15060 0.15382 0.15532 0.15695 Eigenvalues --- 0.15908 0.15933 0.16003 0.16225 0.17887 Eigenvalues --- 0.18257 0.18439 0.19210 0.19683 0.20659 Eigenvalues --- 0.20930 0.21625 0.21813 0.22070 0.22344 Eigenvalues --- 0.22527 0.22921 0.23479 0.23990 0.24092 Eigenvalues --- 0.24409 0.24917 0.25438 0.27063 0.27592 Eigenvalues --- 0.27792 0.28516 0.29594 0.30215 0.30938 Eigenvalues --- 0.31906 0.32388 0.33420 0.33901 0.34048 Eigenvalues --- 0.34526 0.34620 0.34772 0.34842 0.35118 Eigenvalues --- 0.35376 0.35461 0.35539 0.35592 0.35618 Eigenvalues --- 0.35679 0.36004 0.36205 0.36470 0.36951 Eigenvalues --- 0.37643 0.37928 0.38719 0.39016 0.40724 Eigenvalues --- 0.41846 0.42452 0.43069 0.43541 0.44177 Eigenvalues --- 0.44555 0.45150 0.46154 0.46745 0.47002 Eigenvalues --- 0.47509 0.48202 0.48830 0.49656 0.49925 Eigenvalues --- 0.51286 0.51890 0.53296 0.53717 0.58864 Eigenvalues --- 0.60801 0.64065 1.29439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-4.23513279D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15778 0.18176 0.06713 0.00815 0.58518 Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.373700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992630 7.927624 6.675688 2 9 0 -2.010691 10.811525 2.836260 3 9 0 2.407145 9.474626 -0.004202 4 8 0 1.072929 8.393805 4.466370 5 7 0 1.118805 11.166266 5.086171 6 7 0 2.148020 10.902797 5.922791 7 7 0 2.708328 12.540772 4.467688 8 7 0 -0.510846 7.358526 6.485689 9 7 0 3.788349 4.283104 11.980815 10 6 0 3.072201 11.751569 5.513087 11 6 0 1.473283 12.138034 4.227296 12 6 0 -0.104770 10.395543 5.143721 13 6 0 -0.064918 9.168886 4.191184 14 6 0 -1.364990 8.318340 4.370708 15 6 0 -1.372418 7.102782 3.432553 16 6 0 -1.498524 7.858764 5.799096 17 6 0 -2.208936 7.236688 8.039751 18 6 0 -0.890530 7.008259 7.764944 19 6 0 2.997322 4.745868 11.270058 20 6 0 0.110090 6.430797 8.681513 21 6 0 -0.108086 6.400826 10.064234 22 6 0 0.832874 5.846095 10.916731 23 6 0 2.017506 5.318129 10.390653 24 6 0 2.251349 5.350721 9.011685 25 6 0 1.301017 5.904273 8.167970 26 6 0 0.060031 9.653239 2.749261 27 6 0 1.185281 9.327917 1.994023 28 6 0 1.309285 9.803233 0.698678 29 6 0 0.347718 10.603632 0.104553 30 6 0 -0.780538 10.934482 0.846694 31 6 0 -0.902827 10.458344 2.140730 32 1 0 4.040929 11.807691 5.988999 33 1 0 0.809284 12.516248 3.463407 34 1 0 0.910294 7.951763 5.318837 35 1 0 -2.220220 8.955220 4.134384 36 1 0 -2.757280 7.023181 8.945074 37 1 0 -1.011168 6.828648 10.485453 38 1 0 0.658469 5.828309 11.986338 39 1 0 3.170295 4.942166 8.607161 40 1 0 1.476074 5.926055 7.098857 41 1 0 1.959710 8.708919 2.426493 42 1 0 0.479563 10.958117 -0.910433 43 1 0 -1.564778 11.557502 0.433680 44 1 0 -0.944810 11.045875 4.897811 45 1 0 -0.212260 10.060389 6.175706 46 1 0 -0.492021 6.482632 3.613532 47 1 0 -2.267977 6.499895 3.599375 48 1 0 -1.364294 7.424934 2.388891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727641 5.419668 0.000000 4 O 4.650503 4.243977 4.788980 0.000000 5 N 5.469850 3.870618 5.516644 2.841267 0.000000 6 N 5.987052 5.179757 6.102137 3.093869 1.352270 7 N 7.658807 5.284031 5.430448 4.457787 2.190518 8 N 2.553278 5.243193 7.423695 2.767272 4.371876 9 N 9.349255 12.644051 13.133935 8.985446 10.101510 10 C 7.263358 5.821071 6.005601 4.045650 2.083409 11 C 6.608067 3.979030 5.086395 3.773154 1.344490 12 C 4.096008 3.021581 5.801631 2.419242 1.447226 13 C 4.035466 2.884461 4.879123 1.403985 2.488318 14 C 2.848650 2.997904 5.891166 2.440962 3.846011 15 C 3.717980 3.810214 5.632232 2.952158 5.045051 16 C 1.733640 4.214204 7.179383 2.945301 4.277645 17 C 1.718208 6.316256 9.540533 4.987846 5.936251 18 C 2.539791 6.325467 8.793024 4.081115 5.338753 19 C 8.192151 11.532621 12.240034 7.956187 9.109929 20 C 3.986314 7.606279 9.485938 4.748462 6.030644 21 C 4.704673 8.678582 10.823495 6.058286 6.999699 22 C 6.078955 9.901281 11.615135 6.939424 7.898190 23 C 6.761057 10.172150 11.201844 6.741597 7.946440 24 C 6.292586 9.280153 9.915498 5.595438 7.107242 25 C 4.975567 7.967162 8.986398 4.466726 6.100759 26 C 5.264343 2.374254 3.622487 2.358092 2.978489 27 C 6.429132 3.622801 2.346781 2.645314 3.597960 28 C 7.599278 4.075309 1.344366 4.029623 4.598286 29 C 7.842114 3.614904 2.351111 4.943148 5.072242 30 C 6.921829 2.342384 3.607843 4.795043 4.651278 31 C 5.598005 1.354939 4.065016 3.684363 3.641945 32 H 8.062097 6.895956 6.635578 4.773053 3.124953 33 H 6.769695 3.354348 4.881489 4.250880 2.133452 34 H 4.132124 4.782633 5.735366 0.973936 3.229650 35 H 2.847946 2.274840 6.229783 3.357117 4.116274 36 H 2.454287 7.226795 10.619342 6.050446 6.861511 37 H 4.432635 8.681735 11.345437 6.559157 7.245962 38 H 6.777954 10.755501 12.654113 7.956348 8.736018 39 H 7.115138 9.726011 9.761208 5.784367 7.439450 40 H 4.914740 7.361731 7.994543 3.630744 5.624799 41 H 6.572043 4.511423 2.587428 2.246503 3.717467 42 H 8.876330 4.501173 2.595683 5.986467 6.034170 43 H 7.360532 2.554938 4.506250 5.764466 5.385197 44 H 4.132542 2.332598 6.142814 3.360192 2.075687 45 H 3.539651 3.866582 6.737630 2.711280 2.044941 46 H 4.209257 4.652937 5.517717 2.613233 5.167190 47 H 3.468030 4.386194 6.609960 3.937033 5.954484 48 H 4.613112 3.476632 4.914458 3.345847 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466350 6.425814 0.000000 9 N 9.121988 11.216175 7.624808 0.000000 10 C 1.319993 1.359449 5.751783 9.905672 0.000000 11 C 2.203584 1.321106 5.646309 11.277256 2.087858 12 C 2.437073 3.601743 3.345033 9.963139 3.473958 13 C 3.301819 4.374582 2.956520 9.969798 4.273078 14 C 4.629214 5.867730 2.474662 10.037617 5.725448 15 C 5.747598 6.877189 3.182664 10.375783 6.759769 16 C 4.751708 6.433619 1.302750 8.885382 6.010596 17 C 6.074944 8.066748 2.305095 7.760352 7.393145 18 C 5.271978 7.377830 1.379617 6.862356 6.578229 19 C 8.198925 10.349700 6.482547 1.159762 9.067976 20 C 5.635823 7.863776 2.463308 5.387723 6.864667 21 C 6.519916 8.772254 3.726310 4.831173 7.710876 22 C 7.227675 9.482942 4.871053 3.508568 8.311954 23 C 7.153135 9.366180 5.079815 2.595337 8.142002 24 C 6.354329 8.517838 4.247547 3.509687 7.340630 25 C 5.544682 7.727596 2.868409 4.832472 6.661560 26 C 3.999048 4.278354 4.421821 11.311953 4.595094 27 C 4.340775 4.331411 5.189452 11.487476 4.671013 28 C 5.404062 4.863834 6.540563 12.802507 5.484744 29 C 6.097744 5.325592 7.210183 13.886417 6.163830 30 C 5.860394 5.278631 6.682699 13.750789 6.106263 31 C 4.879466 4.774063 5.351746 12.528686 5.370853 32 H 2.099123 2.151190 6.384389 9.622113 1.080776 33 H 3.231719 2.148383 6.122012 12.214979 3.147493 34 H 3.256582 5.001638 1.932126 8.131679 4.376082 35 H 5.106171 6.103922 3.316629 10.931516 6.142484 36 H 6.946049 8.964579 3.347761 7.718095 8.253426 37 H 6.884551 9.092662 4.065613 5.634825 8.101449 38 H 8.045856 10.285387 5.828036 3.490535 9.100225 39 H 6.616647 8.665302 4.887764 3.492548 7.480033 40 H 5.157772 7.224679 2.525034 5.646185 6.244911 41 H 4.131908 4.405678 4.940069 10.687227 4.474642 42 H 7.034185 6.032941 8.284961 14.889195 6.972298 43 H 6.659118 5.958143 7.441034 14.659780 6.880378 44 H 3.261388 3.970534 4.038097 10.876893 4.124675 45 H 2.518837 4.195171 2.735929 9.114888 3.753243 46 H 5.642726 6.904555 3.002804 9.652508 6.638802 47 H 6.654687 7.874629 3.486484 10.575527 7.730452 48 H 6.076211 6.861447 4.185276 11.332512 6.939947 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344130 1.553577 0.000000 14 C 4.760926 2.549602 1.563919 0.000000 15 C 5.838098 3.921390 2.560051 1.535504 0.000000 16 C 5.441907 2.967712 2.521315 1.506431 2.487557 17 C 7.219193 4.774188 4.810579 3.917154 4.684439 18 C 6.664620 4.354529 4.256960 3.669096 4.360134 19 C 10.323145 8.892346 8.891056 8.910296 9.277724 20 C 7.366879 5.318022 5.262207 4.931706 5.495542 21 C 8.335833 6.337919 6.492822 6.137826 6.787523 22 C 9.205822 7.409743 7.555128 7.334373 7.902879 23 C 9.208379 7.603584 7.589350 7.528764 7.943030 24 C 8.340467 6.779578 6.571203 6.589639 6.879544 25 C 7.376881 5.594089 5.323374 5.230155 5.568470 26 C 3.218085 2.512292 1.526221 2.538056 3.003935 27 C 3.601001 3.567163 2.532943 3.629292 3.682719 28 C 4.234305 4.701998 3.806367 4.779169 4.685940 29 C 4.540737 5.063719 4.350783 5.133809 5.127416 30 C 4.237536 4.383099 3.849032 4.427692 4.660356 31 C 3.580644 3.107859 2.563036 3.125062 3.626171 32 H 3.131378 4.460435 5.201289 6.634635 7.614191 33 H 1.080494 2.855931 3.535353 4.813844 5.836642 34 H 4.362715 2.651995 1.924586 2.492037 3.080521 35 H 4.876567 2.751076 2.166612 1.092192 2.154730 36 H 8.143514 5.732270 5.869612 4.953861 5.684371 37 H 8.574766 6.486786 6.781588 6.303530 7.067465 38 H 10.033907 8.262177 8.511591 8.263926 8.883470 39 H 8.593229 7.242982 6.916113 7.065048 7.216722 40 H 6.843578 5.128152 4.620084 4.608413 4.789612 41 H 3.903630 3.806587 2.724853 3.871195 3.833394 42 H 5.364321 6.108249 5.433626 6.185567 6.095487 43 H 4.894727 5.066187 4.698287 5.102183 5.373525 44 H 2.736709 1.090445 2.190119 2.809597 4.228216 45 H 3.309677 1.090355 2.180554 2.760713 4.197415 46 H 6.018529 4.219278 2.780658 2.169151 1.091988 47 H 6.795581 4.715988 3.511014 2.171885 1.092396 48 H 5.800422 4.242641 2.824536 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227962 0.000000 21 C 4.717022 3.034924 2.503582 3.719739 1.400148 22 C 5.972976 4.411730 3.775514 2.453605 2.420845 23 C 6.316620 5.202924 4.267031 1.435575 2.792387 24 C 5.538281 4.939197 3.764731 2.454093 2.420862 25 C 4.155603 3.756533 2.486784 3.720524 1.399737 26 C 3.866617 6.243173 5.749484 10.262259 6.751167 27 C 4.882602 7.241876 6.556931 10.503499 7.366944 28 C 6.138324 8.535595 7.910954 11.839785 8.748546 29 C 6.585646 8.991115 8.552284 12.884188 9.541135 30 C 5.873826 8.213043 7.955471 12.697153 9.080793 31 C 4.527285 6.847148 6.598108 11.453741 7.747837 32 H 6.805559 8.010022 7.106885 8.879642 7.184157 33 H 5.698560 7.610935 7.192395 11.229877 8.046753 34 H 2.457988 4.200512 3.180662 7.074637 3.776408 35 H 2.119983 4.266776 4.328938 9.790774 5.699074 36 H 3.489963 1.079758 2.208548 6.611139 2.939761 37 H 4.822924 2.753653 2.729099 4.584928 2.160950 38 H 6.859835 5.077509 4.648855 2.674877 3.403760 39 H 6.179777 5.875620 4.633397 2.675719 3.403881 40 H 3.777959 4.022727 2.686196 4.594122 2.150692 41 H 4.904753 7.145190 6.286110 9.746336 6.909140 42 H 7.650921 10.058969 9.630198 13.903076 10.613132 43 H 6.517112 8.771356 8.654343 13.588164 9.854697 44 H 3.358064 5.097030 4.952348 9.789588 6.060377 45 H 2.577492 3.928698 3.507311 8.031064 4.422321 46 H 2.771909 4.807059 4.203489 8.591523 5.103887 47 H 2.697658 4.501477 4.416760 9.467807 5.611427 48 H 3.440309 5.716736 5.412949 10.250669 6.539053 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407745 1.386148 0.000000 26 C 8.007201 9.044291 9.000875 7.907685 6.705013 27 C 8.681529 9.584466 9.342076 8.136471 7.060620 28 C 10.064738 10.967886 10.702902 9.477259 8.425692 29 C 10.819730 11.822551 11.684544 10.514460 9.381442 30 C 10.294137 11.397387 11.421892 10.345908 9.123430 31 C 8.937392 10.064973 10.149452 9.123961 7.869188 32 H 7.940783 8.373457 8.098346 7.350625 6.863335 33 H 9.044936 10.002177 10.062776 9.176476 8.129756 34 H 5.095222 5.981325 5.821105 4.711791 3.530218 35 H 6.793317 8.061531 8.386159 7.534946 6.162566 36 H 2.942461 4.261709 5.272142 5.280902 4.280844 37 H 1.084442 2.133518 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157191 3.407920 3.872799 39 H 3.872793 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872500 3.390965 2.142655 1.083569 41 H 8.242461 9.030485 8.656133 7.397791 6.423744 42 H 11.897795 12.889507 12.723571 11.533886 10.422741 43 H 11.020926 12.176340 12.284292 11.254738 9.999552 44 H 6.997750 8.150170 8.470756 7.718431 6.494133 45 H 5.340777 6.428833 6.725077 6.024377 4.851023 46 H 6.462635 7.449647 7.320052 6.160143 4.928732 47 H 6.816843 7.974110 8.116859 7.144090 5.827912 48 H 7.844599 8.946750 8.938870 7.825384 6.543245 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720685 2.393948 1.384266 32 H 5.566427 5.501257 6.282295 7.050976 7.102980 33 H 3.044372 3.530710 3.905659 3.892690 3.446259 34 H 3.196981 3.608851 4.993296 5.876874 5.635210 35 H 2.757778 4.039491 4.998060 5.054810 4.098666 36 H 7.296749 8.317013 9.605660 10.030725 9.208124 37 H 8.305086 9.120039 10.488738 11.129248 10.479348 38 H 10.015578 10.600526 11.984776 12.809258 12.338372 39 H 8.135290 8.179773 9.467705 10.597805 10.570799 40 H 5.900514 6.141381 7.484826 8.489593 8.322631 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750528 3.990069 4.925223 4.984127 4.055976 45 H 3.461276 4.469463 5.690260 6.121076 5.430040 46 H 3.332337 3.678559 4.771527 5.477292 5.249533 47 H 4.010723 4.743402 5.667706 5.991352 5.427273 48 H 2.669066 3.205870 3.957418 4.272389 3.877638 31 32 33 34 35 31 C 0.000000 32 H 6.408637 0.000000 33 H 2.985928 4.162234 0.000000 34 H 4.435169 5.011802 4.928219 0.000000 35 H 2.823041 7.125881 4.723244 3.494278 0.000000 36 H 7.844644 8.823013 8.540659 5.240512 5.211905 37 H 9.100595 8.398371 9.218024 5.625596 6.805895 38 H 10.991400 9.119326 10.834742 7.002003 8.928472 39 H 9.425140 7.399203 9.455120 4.997835 8.072669 40 H 7.126278 6.511828 7.555908 2.755372 5.623747 41 H 3.366937 5.159972 4.110282 3.168630 4.522098 42 H 3.386794 7.810714 4.654778 6.930187 6.062227 43 H 2.135497 7.896082 3.966687 6.556836 4.571289 44 H 2.819299 5.160295 2.701177 3.632107 2.565216 45 H 4.112940 4.601905 3.798863 2.537844 3.069251 46 H 4.259600 7.385576 6.174176 2.651962 3.061314 47 H 4.434027 8.584014 6.759033 3.894340 2.513391 48 H 3.078330 7.834907 5.639194 3.746450 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336562 0.000000 38 H 4.726981 2.457849 0.000000 39 H 6.291339 4.956957 4.302715 0.000000 40 H 4.746945 4.297683 4.956360 2.472530 0.000000 41 H 8.220925 8.792518 10.068852 7.338570 5.459783 42 H 11.094679 12.212330 13.880693 11.576541 9.511225 43 H 9.717302 11.122351 13.085503 11.532102 9.240377 44 H 5.987275 7.000797 8.946548 8.243096 6.076006 45 H 4.834373 5.445762 7.241003 6.599232 4.560197 46 H 5.817984 6.900185 8.476772 6.381374 4.041123 47 H 5.393491 7.007548 8.908214 7.555081 5.156897 48 H 6.714563 8.126166 9.937393 8.086626 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472697 5.980990 4.535922 0.000000 45 H 4.538779 7.176203 6.086173 1.772238 0.000000 46 H 3.518011 6.437406 6.084124 4.762098 4.409461 47 H 4.912105 6.911084 6.007954 4.909445 4.851863 48 H 3.563571 5.173851 4.576152 4.425140 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729802 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122871748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698326833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2952 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000264 0.000001768 0.000000819 2 9 0.000000306 0.000001640 0.000001178 3 9 -0.000001518 -0.000000175 -0.000000408 4 8 -0.000000481 -0.000000312 -0.000000148 5 7 0.000001515 -0.000000494 -0.000000210 6 7 0.000001308 -0.000001415 0.000000179 7 7 0.000001859 -0.000001313 -0.000000280 8 7 -0.000000557 0.000000528 0.000000189 9 7 0.000000479 -0.000003284 -0.000001337 10 6 0.000002122 -0.000001170 -0.000000576 11 6 0.000001479 -0.000000289 0.000000423 12 6 0.000000577 0.000000471 0.000000563 13 6 0.000000118 0.000000057 0.000000300 14 6 -0.000000331 0.000001146 0.000000759 15 6 -0.000001751 0.000001334 0.000000142 16 6 -0.000000523 0.000001003 0.000000305 17 6 0.000000112 0.000000780 0.000000719 18 6 0.000000032 -0.000000049 0.000000484 19 6 -0.000000388 -0.000002321 -0.000002020 20 6 -0.000000062 -0.000000314 -0.000000292 21 6 0.000000274 -0.000000089 -0.000000280 22 6 0.000000007 -0.000001281 -0.000000577 23 6 -0.000000043 -0.000001839 -0.000000829 24 6 -0.000000664 -0.000001487 -0.000001578 25 6 -0.000000693 -0.000001311 -0.000000885 26 6 -0.000000113 0.000000525 0.000000106 27 6 -0.000000615 0.000000015 -0.000000308 28 6 -0.000000677 0.000000260 0.000000064 29 6 -0.000000681 0.000000962 0.000000170 30 6 -0.000000108 0.000001526 0.000000724 31 6 -0.000000391 0.000001653 0.000000709 32 1 0.000002051 -0.000002035 -0.000000564 33 1 0.000001573 0.000000111 0.000000566 34 1 -0.000000337 -0.000000222 -0.000000453 35 1 -0.000000252 0.000001777 0.000000957 36 1 0.000000588 0.000001132 0.000000844 37 1 0.000000774 -0.000000124 0.000000048 38 1 0.000000758 -0.000001342 -0.000000443 39 1 -0.000000814 -0.000002248 -0.000001623 40 1 -0.000000889 -0.000000849 -0.000000788 41 1 -0.000000927 -0.000000356 -0.000000495 42 1 -0.000000814 0.000001005 0.000000420 43 1 -0.000000079 0.000001852 0.000001182 44 1 0.000001253 0.000000621 0.000000993 45 1 0.000001088 0.000000287 0.000000420 46 1 -0.000001587 0.000000722 -0.000000046 47 1 -0.000001652 0.000001771 0.000000475 48 1 -0.000001593 0.000001375 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000868 RMS 0.000000131 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 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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-10 DEPred=-6.37D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00248 0.00351 0.00452 0.00684 Eigenvalues --- 0.00842 0.01012 0.01047 0.01396 0.01635 Eigenvalues --- 0.01707 0.01836 0.01899 0.02010 0.02018 Eigenvalues --- 0.02056 0.02123 0.02152 0.02159 0.02182 Eigenvalues --- 0.02209 0.02219 0.02271 0.02309 0.02365 Eigenvalues --- 0.02372 0.02487 0.02568 0.02630 0.02898 Eigenvalues --- 0.03113 0.03450 0.04109 0.04259 0.04452 Eigenvalues --- 0.04662 0.04966 0.05145 0.05277 0.05445 Eigenvalues --- 0.05852 0.06065 0.06949 0.07364 0.07662 Eigenvalues --- 0.07927 0.08425 0.08605 0.09327 0.10916 Eigenvalues --- 0.12066 0.12565 0.13185 0.13764 0.14206 Eigenvalues --- 0.14661 0.14934 0.15293 0.15492 0.15587 Eigenvalues --- 0.15926 0.15954 0.16014 0.16087 0.16678 Eigenvalues --- 0.18284 0.18442 0.18967 0.19884 0.20278 Eigenvalues --- 0.21015 0.21475 0.21707 0.22083 0.22482 Eigenvalues --- 0.22625 0.22731 0.23532 0.23949 0.24283 Eigenvalues --- 0.24750 0.24966 0.25570 0.26094 0.27837 Eigenvalues --- 0.28127 0.28714 0.29148 0.31077 0.31417 Eigenvalues --- 0.31980 0.32710 0.33553 0.33934 0.34318 Eigenvalues --- 0.34359 0.34588 0.34669 0.35086 0.35363 Eigenvalues --- 0.35456 0.35466 0.35559 0.35595 0.35705 Eigenvalues --- 0.35896 0.36048 0.36204 0.36496 0.37064 Eigenvalues --- 0.37366 0.37989 0.38206 0.38847 0.40453 Eigenvalues --- 0.41673 0.42875 0.43019 0.43581 0.44142 Eigenvalues --- 0.44790 0.45919 0.46192 0.46681 0.47362 Eigenvalues --- 0.47658 0.48761 0.48970 0.49547 0.49779 Eigenvalues --- 0.51267 0.52142 0.53429 0.53783 0.59239 Eigenvalues --- 0.61130 0.64550 1.25933 Eigenvalue 1 is 1.27D-05 Eigenvector: D48 D50 D52 D49 D51 1 0.29060 0.26364 0.26254 0.22658 0.19963 D53 D6 D73 D7 D5 1 0.19852 -0.17945 -0.16009 -0.15857 -0.15470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-8.90710679D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93374 0.33002 -0.15497 -0.10883 0.00004 Iteration 1 RMS(Cart)= 0.00019464 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 3.27610 0.00000 0.00000 0.00004 0.00004 3.27614 R2 3.24694 0.00000 0.00000 0.00002 0.00002 3.24696 R3 2.56046 0.00000 0.00000 0.00002 0.00002 2.56048 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00002 0.00002 2.65316 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84048 R7 2.55542 0.00000 0.00000 0.00002 0.00002 2.55544 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00003 -0.00003 2.73483 R10 2.49442 0.00000 0.00000 -0.00002 -0.00002 2.49440 R11 2.56899 0.00000 0.00000 0.00002 0.00002 2.56901 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 -0.00002 -0.00002 2.46182 R14 2.60710 0.00000 0.00000 0.00002 0.00002 2.60711 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.93584 0.00000 0.00000 0.00002 0.00002 2.93585 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88414 0.00000 0.00000 0.00004 0.00004 2.88418 R23 2.90168 0.00000 0.00000 0.00002 0.00002 2.90170 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84676 R25 2.06394 0.00000 0.00000 -0.00002 -0.00002 2.06393 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78681 R32 2.71284 0.00000 0.00000 0.00006 0.00006 2.71290 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00003 0.00003 2.64487 R38 2.04823 0.00000 0.00000 0.00001 0.00001 2.04825 R39 2.64379 0.00000 0.00000 0.00003 0.00003 2.64383 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00002 0.00002 2.04845 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61794 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00002 0.00002 2.61591 R51 2.04734 0.00000 0.00000 0.00001 0.00001 2.04735 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11195 0.00000 0.00000 -0.00002 -0.00002 2.11193 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00001 0.00001 1.78564 A8 1.95793 0.00000 0.00000 0.00002 0.00002 1.95795 A9 2.00928 0.00000 0.00000 -0.00001 0.00000 2.00928 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00001 0.00001 2.15124 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14433 0.00000 0.00000 0.00002 0.00003 2.14436 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95457 0.00000 0.00000 0.00010 0.00010 1.95467 A16 1.90153 0.00000 0.00000 -0.00001 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 -0.00005 -0.00005 1.85942 A18 1.93092 0.00000 0.00000 -0.00003 -0.00002 1.93089 A19 1.91785 0.00000 0.00000 0.00000 -0.00001 1.91785 A20 1.89739 0.00000 0.00000 -0.00002 -0.00001 1.89737 A21 1.91400 0.00000 0.00000 0.00003 0.00003 1.91402 A22 1.92941 0.00000 0.00000 -0.00003 -0.00003 1.92938 A23 1.86923 0.00000 0.00000 -0.00001 -0.00001 1.86922 A24 1.91527 0.00000 0.00000 -0.00002 -0.00002 1.91526 A25 1.90793 0.00000 0.00000 -0.00001 -0.00001 1.90793 A26 1.92741 0.00000 0.00000 0.00004 0.00004 1.92745 A27 1.94381 0.00000 0.00000 0.00002 0.00002 1.94383 A28 1.92671 0.00000 0.00000 -0.00003 -0.00003 1.92668 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91493 0.00000 0.00000 0.00002 0.00002 1.91495 A31 1.90247 0.00000 0.00000 -0.00002 -0.00002 1.90245 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 -0.00001 -0.00001 1.92240 A34 1.92577 0.00000 0.00000 -0.00001 -0.00001 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00001 1.92866 A36 1.89887 0.00000 0.00000 0.00002 0.00002 1.89890 A37 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 -0.00002 -0.00002 1.98466 A40 2.14566 0.00000 0.00000 0.00001 0.00000 2.14566 A41 2.15277 0.00000 0.00000 0.00001 0.00001 2.15278 A42 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92597 A43 2.11008 0.00000 0.00000 0.00002 0.00002 2.11010 A44 2.24691 0.00000 0.00000 -0.00002 -0.00002 2.24690 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00003 0.00003 2.08176 A47 2.20847 0.00000 0.00000 -0.00003 -0.00003 2.20844 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00001 0.00001 2.10639 A52 2.10007 0.00000 0.00000 0.00002 0.00002 2.10009 A53 2.07658 0.00000 0.00000 -0.00002 -0.00002 2.07656 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 -0.00001 -0.00001 2.09954 A56 2.09547 0.00000 0.00000 0.00001 0.00001 2.09549 A57 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09969 0.00000 0.00000 0.00001 0.00001 2.09970 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00001 0.00001 2.08506 A65 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00001 0.00001 2.09901 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 A71 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 -0.00002 -0.00002 2.07594 A74 2.13795 0.00000 0.00000 0.00001 0.00001 2.13796 A75 2.06227 0.00000 0.00000 0.00000 -0.00001 2.06226 A76 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10201 A77 2.11889 0.00000 0.00000 0.00001 0.00001 2.11891 A78 2.08152 0.00000 0.00000 -0.00001 -0.00001 2.08151 A79 2.11852 0.00000 0.00000 0.00003 0.00003 2.11855 A80 2.08314 0.00000 0.00000 -0.00002 -0.00002 2.08312 A81 2.08395 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05153 A83 2.14765 0.00000 0.00000 0.00001 0.00001 2.14765 A84 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14223 D1 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D2 3.12786 0.00000 0.00000 -0.00010 -0.00009 3.12777 D3 0.00813 0.00000 0.00000 0.00004 0.00004 0.00817 D4 -3.11271 0.00000 0.00000 0.00004 0.00004 -3.11267 D5 1.25628 0.00000 0.00000 0.00014 0.00014 1.25642 D6 -0.85777 0.00000 0.00000 0.00016 0.00016 -0.85761 D7 -2.95837 0.00000 0.00000 0.00014 0.00014 -2.95823 D8 0.00532 0.00000 0.00000 0.00001 0.00001 0.00532 D9 3.08614 0.00000 0.00000 -0.00005 -0.00005 3.08609 D10 -0.00647 0.00000 0.00000 -0.00003 -0.00003 -0.00650 D11 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14111 D12 -3.08075 0.00000 0.00000 0.00003 0.00003 -3.08072 D13 0.06777 0.00000 0.00000 0.00009 0.00009 0.06786 D14 -1.58728 0.00000 0.00000 0.00000 0.00000 -1.58728 D15 2.55415 0.00000 0.00000 -0.00002 -0.00003 2.55412 D16 0.51008 0.00000 0.00000 0.00003 0.00002 0.51010 D17 1.48032 0.00000 0.00000 -0.00007 -0.00007 1.48025 D18 -0.66144 0.00000 0.00000 -0.00009 -0.00010 -0.66154 D19 -2.70551 0.00000 0.00000 -0.00004 -0.00005 -2.70556 D20 -0.00265 0.00000 0.00000 0.00002 0.00002 -0.00263 D21 3.13202 0.00000 0.00000 -0.00002 -0.00002 3.13200 D22 -0.00105 0.00000 0.00000 -0.00004 -0.00003 -0.00108 D23 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D24 0.00446 0.00000 0.00000 0.00004 0.00004 0.00449 D25 3.13880 0.00000 0.00000 -0.00002 -0.00002 3.13877 D26 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13604 0.00000 0.00000 0.00007 0.00007 -3.13597 D28 0.01504 0.00000 0.00000 0.00003 0.00003 0.01507 D29 -3.13659 0.00000 0.00000 -0.00003 -0.00003 -3.13662 D30 0.94792 0.00000 0.00001 -0.00009 -0.00008 0.94783 D31 3.07046 0.00000 0.00001 -0.00012 -0.00011 3.07035 D32 -1.09651 0.00000 0.00001 -0.00009 -0.00008 -1.09659 D33 3.07291 0.00000 0.00001 -0.00005 -0.00004 3.07286 D34 -1.08773 0.00000 0.00001 -0.00008 -0.00007 -1.08781 D35 1.02848 0.00000 0.00001 -0.00005 -0.00004 1.02844 D36 -1.11504 0.00000 0.00001 -0.00009 -0.00008 -1.11512 D37 1.00751 0.00000 0.00001 -0.00012 -0.00011 1.00740 D38 3.12373 0.00000 0.00001 -0.00009 -0.00008 3.12365 D39 -1.04022 0.00000 0.00000 -0.00001 -0.00001 -1.04023 D40 1.09154 0.00000 0.00000 0.00001 0.00001 1.09155 D41 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861 D42 3.12968 0.00000 0.00000 -0.00002 -0.00001 3.12967 D43 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02175 D44 1.04129 0.00000 0.00000 -0.00001 -0.00001 1.04128 D45 1.02522 0.00000 0.00000 -0.00002 -0.00002 1.02520 D46 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D47 -1.06317 0.00000 0.00000 -0.00001 -0.00001 -1.06318 D48 -0.02974 0.00000 0.00000 -0.00027 -0.00027 -0.03000 D49 -3.13887 0.00000 0.00000 -0.00021 -0.00021 -3.13908 D50 2.04273 0.00000 0.00000 -0.00025 -0.00024 2.04249 D51 -1.06640 0.00000 0.00000 -0.00018 -0.00018 -1.06659 D52 -2.13161 0.00000 0.00000 -0.00024 -0.00024 -2.13185 D53 1.04244 0.00000 0.00000 -0.00018 -0.00018 1.04226 D54 1.00613 0.00000 0.00000 0.00009 0.00009 1.00623 D55 3.10287 0.00000 0.00000 0.00011 0.00011 3.10298 D56 -1.08934 0.00000 0.00000 0.00011 0.00011 -1.08923 D57 -1.13242 0.00000 0.00000 0.00011 0.00011 -1.13231 D58 0.96432 0.00000 0.00000 0.00012 0.00012 0.96445 D59 3.05530 0.00000 0.00000 0.00012 0.00012 3.05542 D60 3.08407 0.00000 0.00000 0.00011 0.00011 3.08418 D61 -1.10238 0.00000 0.00000 0.00013 0.00013 -1.10225 D62 0.98860 0.00000 0.00000 0.00013 0.00013 0.98872 D63 2.36914 0.00000 0.00000 -0.00002 -0.00002 2.36912 D64 -0.78763 0.00000 0.00000 -0.00010 -0.00010 -0.78774 D65 -1.76538 0.00000 0.00000 0.00000 0.00000 -1.76538 D66 1.36103 0.00000 0.00000 -0.00009 -0.00009 1.36094 D67 0.30913 0.00000 0.00000 -0.00002 -0.00002 0.30911 D68 -2.84765 0.00000 0.00000 -0.00011 -0.00010 -2.84775 D69 -0.01465 0.00000 0.00000 -0.00005 -0.00005 -0.01469 D70 3.13785 0.00000 0.00000 0.00002 0.00002 3.13787 D71 3.10412 0.00000 0.00000 -0.00005 -0.00005 3.10407 D72 -0.02657 0.00000 0.00000 0.00002 0.00002 -0.02655 D73 2.83221 0.00000 0.00000 0.00014 0.00014 2.83235 D74 -0.30737 0.00000 0.00000 0.00012 0.00011 -0.30725 D75 -0.32078 0.00000 0.00000 0.00007 0.00007 -0.32072 D76 2.82282 0.00000 0.00000 0.00005 0.00004 2.82287 D77 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D78 -0.02834 0.00000 0.00000 -0.00001 -0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00001 0.00001 3.11126 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13574 D82 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00034 D83 0.00783 0.00000 0.00000 -0.00002 -0.00002 0.00781 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00005 0.00005 0.00732 D86 3.13913 0.00000 0.00000 0.00002 0.00002 3.13914 D87 -3.11572 0.00000 0.00000 0.00003 0.00003 -3.11569 D88 0.01613 0.00000 0.00000 0.00001 0.00001 0.01614 D89 3.13837 0.00000 0.00000 -0.00010 -0.00010 3.13827 D90 0.00069 0.00000 0.00000 -0.00007 -0.00007 0.00062 D91 0.00649 0.00000 0.00000 -0.00007 -0.00007 0.00642 D92 -3.13118 0.00000 0.00000 -0.00004 -0.00004 -3.13122 D93 3.14122 0.00000 0.00000 0.00008 0.00008 3.14130 D94 0.00260 0.00000 0.00000 0.00007 0.00007 0.00268 D95 -0.00430 0.00000 0.00000 0.00004 0.00005 -0.00425 D96 3.14028 0.00000 0.00000 0.00004 0.00004 3.14032 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 -0.00002 -0.00002 -3.13540 D99 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.10929 0.00000 0.00000 0.00004 0.00004 -3.10925 D102 0.02669 0.00000 0.00000 0.00006 0.00006 0.02675 D103 0.00159 0.00000 0.00000 -0.00002 -0.00002 0.00157 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 -0.00009 -0.00008 -0.02278 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00002 -3.13282 D108 -0.00192 0.00000 0.00000 0.00006 0.00006 -0.00186 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00025 D111 0.00350 0.00000 0.00000 -0.00002 -0.00002 0.00348 D112 -3.13616 0.00000 0.00000 -0.00005 -0.00005 -3.13621 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D114 0.00031 0.00000 0.00000 0.00003 0.00003 0.00034 D115 -0.00092 0.00000 0.00000 0.00005 0.00005 -0.00088 D116 3.13995 0.00000 0.00000 0.00006 0.00006 3.14002 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00003 0.00003 3.14121 D119 -3.14025 0.00000 0.00000 -0.00002 -0.00002 -3.14027 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13188 0.00000 0.00000 0.00004 0.00003 3.13192 D122 0.00082 0.00000 0.00000 -0.00005 -0.00005 0.00077 D123 -0.00870 0.00000 0.00000 0.00001 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 -0.00008 -0.00008 -3.13984 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000866 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-1.076006D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992567 7.927897 6.675867 2 9 0 -2.010942 10.811126 2.835922 3 9 0 2.407400 9.474948 -0.004088 4 8 0 1.072870 8.393785 4.466327 5 7 0 1.118790 11.166338 5.086206 6 7 0 2.147898 10.902857 5.922972 7 7 0 2.708425 12.540767 4.467884 8 7 0 -0.510836 7.358634 6.485723 9 7 0 3.788431 4.282963 11.980745 10 6 0 3.072153 11.751571 5.513354 11 6 0 1.473410 12.138054 4.227327 12 6 0 -0.104777 10.395624 5.143607 13 6 0 -0.064953 9.168912 4.191125 14 6 0 -1.365038 8.318399 4.370738 15 6 0 -1.372549 7.102783 3.432644 16 6 0 -1.498501 7.858930 5.799175 17 6 0 -2.208848 7.236885 8.039890 18 6 0 -0.890466 7.008403 7.765014 19 6 0 2.997391 4.745713 11.269983 20 6 0 0.110129 6.430845 8.681541 21 6 0 -0.108053 6.400759 10.064259 22 6 0 0.832875 5.845914 10.916717 23 6 0 2.017524 5.317991 10.390597 24 6 0 2.251358 5.350677 9.011612 25 6 0 1.301041 5.904318 8.167948 26 6 0 0.060018 9.653204 2.749163 27 6 0 1.185389 9.328071 1.994031 28 6 0 1.309418 9.803370 0.698687 29 6 0 0.347750 10.603540 0.104426 30 6 0 -0.780631 10.934224 0.846454 31 6 0 -0.902925 10.458137 2.140521 32 1 0 4.040817 11.807684 5.989405 33 1 0 0.809527 12.516296 3.463344 34 1 0 0.910172 7.951677 5.318749 35 1 0 -2.220269 8.955263 4.134414 36 1 0 -2.757147 7.023374 8.945243 37 1 0 -1.011119 6.828567 10.485530 38 1 0 0.658446 5.828030 11.986325 39 1 0 3.170301 4.942123 8.607058 40 1 0 1.476106 5.926188 7.098838 41 1 0 1.959876 8.709216 2.426587 42 1 0 0.479613 10.957961 -0.910581 43 1 0 -1.564988 11.557044 0.433352 44 1 0 -0.944782 11.045973 4.897613 45 1 0 -0.212361 10.060522 6.175597 46 1 0 -0.492213 6.482577 3.613690 47 1 0 -2.268173 6.500001 3.599468 48 1 0 -1.364351 7.424871 2.388957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901201 0.000000 3 F 8.727818 5.419666 0.000000 4 O 4.650472 4.244013 4.788997 0.000000 5 N 5.469714 3.871069 5.516557 2.841374 0.000000 6 N 5.986787 5.180178 6.102156 3.094017 1.352281 7 N 7.658659 5.284637 5.430322 4.457858 2.190506 8 N 2.553273 5.243193 7.423782 2.767241 4.371835 9 N 9.349288 12.644264 13.133932 8.985522 10.101609 10 C 7.263109 5.821593 6.005587 4.045754 2.083407 11 C 6.608004 3.979631 5.086192 3.773209 1.344493 12 C 4.095953 3.021840 5.801503 2.419280 1.447208 13 C 4.035466 2.884495 4.879139 1.403994 2.488398 14 C 2.848678 2.997755 5.891349 2.440945 3.846044 15 C 3.718033 3.809912 5.632611 2.952162 5.045148 16 C 1.733660 4.214134 7.179515 2.945251 4.277556 17 C 1.718217 6.316300 9.540663 4.987830 5.936162 18 C 2.539791 6.325513 8.793106 4.081092 5.338684 19 C 8.192178 11.532824 12.240034 7.956253 9.110032 20 C 3.986303 7.606383 9.485998 4.748477 6.030649 21 C 4.704654 8.678778 10.823574 6.058348 6.999779 22 C 6.078936 9.901508 11.615205 6.939509 7.898324 23 C 6.761053 10.172324 11.201864 6.741651 7.946537 24 C 6.292576 9.280240 9.915483 5.595441 7.107281 25 C 4.975565 7.967214 8.986412 4.466711 6.100755 26 C 5.264405 2.374275 3.622481 2.358104 2.978647 27 C 6.429260 3.622812 2.346777 2.645335 3.597944 28 C 7.599418 4.075308 1.344366 4.029639 4.598297 29 C 7.842233 3.614912 2.351097 4.943177 5.072413 30 C 6.921902 2.342393 3.607832 4.795078 4.651577 31 C 5.598043 1.354948 4.065004 3.684384 3.642243 32 H 8.061791 6.896476 6.635636 4.773174 3.124954 33 H 6.769758 3.355042 4.881196 4.250931 2.133473 34 H 4.132033 4.782654 5.735385 0.973938 3.229805 35 H 2.847966 2.274670 6.229975 3.357110 4.116318 36 H 2.454312 7.226872 10.619476 6.050433 6.861429 37 H 4.432628 8.681989 11.345559 6.559248 7.246067 38 H 6.777927 10.755777 12.654203 7.956458 8.736194 39 H 7.115145 9.726072 9.761165 5.784362 7.439486 40 H 4.914751 7.361696 7.994533 3.630668 5.624725 41 H 6.572179 4.511428 2.587431 2.246512 3.717318 42 H 8.876459 4.501190 2.595654 5.986492 6.034354 43 H 7.360550 2.554920 4.506256 5.764494 5.385570 44 H 4.132555 2.332900 6.142631 3.360213 2.075665 45 H 3.539478 3.866747 6.737548 2.711353 2.044887 46 H 4.209234 4.652719 5.518184 2.613272 5.167326 47 H 3.468121 4.385769 6.610364 3.937059 5.954545 48 H 4.613211 3.476288 4.914834 3.345789 5.238293 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466215 6.425716 0.000000 9 N 9.122004 11.216096 7.624874 0.000000 10 C 1.319982 1.359461 5.751627 9.905569 0.000000 11 C 2.203601 1.321100 5.646277 11.277289 2.087873 12 C 2.437056 3.601714 3.345067 9.963340 3.473931 13 C 3.301904 4.374657 2.956536 9.969917 4.273155 14 C 4.629209 5.867787 2.474667 10.037689 5.725462 15 C 5.747682 6.877335 3.182657 10.375795 6.759879 16 C 4.751531 6.433519 1.302739 8.885437 6.010427 17 C 6.074696 8.066595 2.305104 7.760370 7.392885 18 C 5.271769 7.377678 1.379625 6.862396 6.577992 19 C 8.198938 10.349634 6.482604 1.159769 9.067879 20 C 5.635698 7.863662 2.463332 5.387768 6.864483 21 C 6.519852 8.772210 3.726349 4.831207 7.710749 22 C 7.227686 9.482942 4.871097 3.508601 8.311889 23 C 7.153139 9.366129 5.079849 2.595373 8.141910 24 C 6.354298 8.517732 4.247554 3.509751 7.340501 25 C 5.544590 7.727461 2.868416 4.832527 6.661387 26 C 3.999242 4.278560 4.421856 11.312058 4.595308 27 C 4.340847 4.331397 5.189524 11.487532 4.671066 28 C 5.404172 4.863888 6.540630 12.802547 5.484865 29 C 6.098000 5.325918 7.210239 13.886502 6.164159 30 C 5.860743 5.279133 6.682739 13.750928 6.106714 31 C 4.879778 4.774496 5.351770 12.528830 5.371240 32 H 2.099112 2.151210 6.384194 9.621917 1.080779 33 H 3.231747 2.148375 6.122059 12.215062 3.147511 34 H 3.256764 5.001743 1.932043 8.131791 4.376212 35 H 5.106168 6.104020 3.316632 10.931595 6.142520 36 H 6.945788 8.964421 3.347768 7.718077 8.253148 37 H 6.884488 9.092651 4.065675 5.634842 8.101335 38 H 8.045905 10.285436 5.828086 3.490569 9.100202 39 H 6.616644 8.665188 4.887776 3.492612 7.479921 40 H 5.157635 7.224485 2.525024 5.646242 6.244695 41 H 4.131843 4.405452 4.940150 10.687248 4.474508 42 H 7.034463 6.033305 8.285015 14.889263 6.972663 43 H 6.659536 5.958794 7.441041 14.659933 6.880941 44 H 3.261367 3.970516 4.038177 10.877148 4.124655 45 H 2.518763 4.195103 2.735958 9.115166 3.753165 46 H 5.642859 6.904738 3.002732 9.652452 6.638956 47 H 6.654735 7.874740 3.486539 10.575609 7.730527 48 H 6.076310 6.861621 4.185257 11.332482 6.940084 11 12 13 14 15 11 C 0.000000 12 C 2.523154 0.000000 13 C 3.344201 1.553586 0.000000 14 C 4.761000 2.549597 1.563923 0.000000 15 C 5.838233 3.921408 2.560076 1.535512 0.000000 16 C 5.441863 2.967668 2.521297 1.506439 2.487587 17 C 7.219149 4.774223 4.810614 3.917189 4.684453 18 C 6.664568 4.354578 4.256989 3.669118 4.360131 19 C 10.323189 8.892549 8.891169 8.910357 9.277718 20 C 7.366871 5.318142 5.262272 4.931734 5.495522 21 C 8.335908 6.338121 6.492938 6.137878 6.787497 22 C 9.205936 7.409984 7.555263 7.334429 7.902846 23 C 9.208432 7.603777 7.589451 7.528804 7.942997 24 C 8.340448 6.779700 6.571249 6.589644 6.879496 25 C 7.376834 5.594175 5.323405 5.230160 5.568439 26 C 3.218249 2.512310 1.526240 2.538108 3.004004 27 C 3.600913 3.567075 2.532964 3.629442 3.683010 28 C 4.234259 4.701917 3.806383 4.779310 4.686218 29 C 4.540943 5.063729 4.350815 5.133900 5.127550 30 C 4.237949 4.383194 3.849070 4.427713 4.660331 31 C 3.581040 3.107969 2.563059 3.125043 3.626090 32 H 3.131396 4.460408 5.201373 6.634641 7.614306 33 H 1.080499 2.855955 3.535443 4.813983 5.836824 34 H 4.362819 2.652107 1.924595 2.491945 3.080395 35 H 4.876685 2.751075 2.166621 1.092184 2.154714 36 H 8.143482 5.732327 5.869657 4.953903 5.684379 37 H 8.574885 6.487026 6.781739 6.303614 7.067463 38 H 10.034073 8.262458 8.511753 8.263994 8.883434 39 H 8.593190 7.243087 6.916147 7.065051 7.216682 40 H 6.843454 5.128155 4.620056 4.608395 4.789592 41 H 3.903364 3.806437 2.724858 3.871371 3.833776 42 H 5.364547 6.108267 5.433659 6.185657 6.095614 43 H 4.895272 5.066322 4.698312 5.102138 5.373382 44 H 2.736709 1.090447 2.190110 2.809604 4.228223 45 H 3.309640 1.090354 2.180557 2.760648 4.197386 46 H 6.018692 4.219324 2.780716 2.169145 1.091982 47 H 6.795683 4.715986 3.511029 2.171884 1.092392 48 H 5.800569 4.242640 2.824522 2.173901 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431530 0.000000 18 C 2.226573 1.365977 0.000000 19 C 7.735303 6.613953 5.702631 0.000000 20 C 3.596547 2.537533 1.474715 4.228000 0.000000 21 C 4.717049 3.034884 2.503583 3.719776 1.400150 22 C 5.973005 4.411691 3.775515 2.453644 2.420851 23 C 6.316642 5.202904 4.267034 1.435605 2.792396 24 C 5.538279 4.939177 3.764720 2.454137 2.420862 25 C 4.155603 3.756522 2.486777 3.720563 1.399743 26 C 3.866649 6.243247 5.749535 10.262359 6.751238 27 C 4.882700 7.241983 6.557002 10.503554 7.367014 28 C 6.138423 8.535707 7.911024 11.839825 8.748610 29 C 6.585719 8.991226 8.552357 12.884270 9.541214 30 C 5.873859 8.213138 7.955540 12.697286 9.080885 31 C 4.527288 6.847222 6.598162 11.453879 7.747922 32 H 6.805358 8.009682 7.106578 8.879453 7.183892 33 H 5.698610 7.611014 7.192442 11.229974 8.046828 34 H 2.457868 4.200454 3.180609 7.074735 3.776422 35 H 2.119982 4.266814 4.328961 9.790845 5.699106 36 H 3.489998 1.079760 2.208543 6.611117 2.939711 37 H 4.822978 2.753622 2.729122 4.584953 2.160962 38 H 6.859869 5.077460 4.648857 2.674924 3.403767 39 H 6.179781 5.875616 4.633398 2.675752 3.403894 40 H 3.777950 4.022735 2.686195 4.594158 2.150703 41 H 4.904866 7.145292 6.286177 9.746356 6.909196 42 H 7.650997 10.059084 9.630269 13.903143 10.613204 43 H 6.517095 8.771417 8.654386 13.588308 9.854774 44 H 3.358075 5.097148 4.952466 9.789847 6.060557 45 H 2.577375 3.928673 3.507350 8.031343 4.422478 46 H 2.771878 4.806981 4.203403 8.591441 5.103784 47 H 2.697738 4.501540 4.416823 9.467867 5.611468 48 H 3.440347 5.716779 5.412948 10.250625 6.539021 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407688 1.399607 0.000000 24 C 2.788828 2.426269 1.399052 0.000000 25 C 2.414125 2.788965 2.407758 1.386142 0.000000 26 C 8.007327 9.044429 9.000968 7.907716 6.705037 27 C 8.681632 9.584571 9.342136 8.136485 7.060645 28 C 10.064836 10.967985 10.702951 9.477259 8.425707 29 C 10.819862 11.822690 11.684627 10.514479 9.381463 30 C 10.294300 11.397566 11.422014 10.345954 9.123464 31 C 8.937548 10.065149 10.149575 9.124009 7.869219 32 H 7.940555 8.373291 8.098168 7.350431 6.863101 33 H 9.045099 10.002365 10.062886 9.176505 8.129768 34 H 5.095291 5.981426 5.821183 4.711817 3.530211 35 H 6.793380 8.061599 8.386207 7.534956 6.162572 36 H 2.942370 4.261617 5.272084 5.280857 4.280814 37 H 1.084443 2.133505 3.385784 3.873029 3.401692 38 H 2.147062 1.083885 2.157216 3.407955 3.872822 39 H 3.872811 3.408068 2.156660 1.083991 2.147736 40 H 3.395365 3.872518 3.390976 2.142646 1.083569 41 H 8.242533 9.030556 8.656165 7.397790 6.423764 42 H 11.897923 12.889640 12.723642 11.533891 10.422751 43 H 11.021085 12.176523 12.284418 11.254779 9.999571 44 H 6.998026 8.150478 8.471004 7.718594 6.494262 45 H 5.341015 6.429126 6.725341 6.024577 4.851173 46 H 6.462517 7.449524 7.319940 6.160028 4.928632 47 H 6.816854 7.974112 8.116883 7.144117 5.827962 48 H 7.844575 8.946709 8.938807 7.825292 6.543175 26 27 28 29 30 26 C 0.000000 27 C 1.393699 0.000000 28 C 2.405827 1.385355 0.000000 29 C 2.824989 2.428800 1.385000 0.000000 30 C 2.442950 2.786018 2.380960 1.390396 0.000000 31 C 1.394855 2.378984 2.720674 2.393954 1.384278 32 H 5.566661 5.501360 6.282477 7.051361 7.103467 33 H 3.044521 3.530570 3.905533 3.892840 3.446689 34 H 3.196988 3.608872 4.993309 5.876893 5.635231 35 H 2.757852 4.039645 4.998219 5.054932 4.098722 36 H 7.296837 8.317124 9.605780 10.030853 9.208243 37 H 8.305257 9.120182 10.488882 11.129433 10.479568 38 H 10.015749 10.600655 11.984901 12.809432 12.338593 39 H 8.135298 8.179764 9.467678 10.597792 10.570814 40 H 5.900477 6.141366 7.484801 8.489559 8.322595 41 H 2.145841 1.081627 2.146137 3.402918 3.867539 42 H 3.907964 3.404620 2.147418 1.083163 2.162395 43 H 3.410020 3.868930 3.377571 2.162389 1.083409 44 H 2.750503 3.989938 4.925085 4.984078 4.056024 45 H 3.461293 4.469416 5.690209 6.121088 5.430106 46 H 3.332453 3.678924 4.771874 5.477482 5.249566 47 H 4.010759 4.743680 5.667974 5.991445 5.427173 48 H 2.669091 3.206137 3.957690 4.272507 3.877577 31 32 33 34 35 31 C 0.000000 32 H 6.409038 0.000000 33 H 2.986363 4.162253 0.000000 34 H 4.435177 5.011937 4.928326 0.000000 35 H 2.823054 7.125904 4.723447 3.494209 0.000000 36 H 7.844742 8.822637 8.540759 5.240460 5.211958 37 H 9.100806 8.398144 9.218249 5.625688 6.805995 38 H 10.991616 9.119197 10.834986 7.002128 8.928555 39 H 9.425162 7.399043 9.455112 4.997857 8.072675 40 H 7.126237 6.511573 7.555836 2.755286 5.623726 41 H 3.366926 5.159893 4.109991 3.168651 4.522259 42 H 3.386807 7.811147 4.654941 6.930201 6.062354 43 H 2.135498 7.896683 3.967283 6.556844 4.571271 44 H 2.819372 5.160273 2.701217 3.632200 2.565231 45 H 4.113006 4.601822 3.798868 2.538010 3.069157 46 H 4.259577 7.385740 6.174374 2.651824 3.061292 47 H 4.433878 8.584094 6.759184 3.894248 2.513319 48 H 3.078204 7.835058 5.639385 3.746287 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.336461 0.000000 38 H 4.726870 2.457825 0.000000 39 H 6.291313 4.956975 4.302754 0.000000 40 H 4.746942 4.297705 4.956383 2.472531 0.000000 41 H 8.221025 8.792624 10.068940 7.338552 5.459781 42 H 11.094812 12.212516 13.880863 11.576509 9.511179 43 H 9.717392 11.122570 13.085735 11.532113 9.240319 44 H 5.987426 7.001124 8.946904 8.243232 6.076042 45 H 4.834371 5.446015 7.241329 6.599425 4.560265 46 H 5.817890 6.900085 8.476642 6.381280 4.041052 47 H 5.393545 7.007567 8.908199 7.555127 5.156983 48 H 6.714608 8.126183 9.937358 8.086525 5.700634 41 42 43 44 45 41 H 0.000000 42 H 4.287741 0.000000 43 H 4.950533 2.519018 0.000000 44 H 4.472522 5.980951 4.536021 0.000000 45 H 4.538692 7.176221 6.086260 1.772230 0.000000 46 H 3.518505 6.437588 6.084046 4.762129 4.409465 47 H 4.912503 6.911171 6.007699 4.909421 4.851816 48 H 3.563909 5.173962 4.575970 4.425131 4.755248 46 47 48 46 H 0.000000 47 H 1.776103 0.000000 48 H 1.774405 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320426 0.0729794 0.0655345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4918907627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4494371695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000006 0.000057 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3664 3556. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543448 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002821 -0.000000831 -0.000001248 2 9 0.000010591 0.000002379 -0.000000189 3 9 0.000000771 -0.000001620 -0.000000507 4 8 -0.000003020 0.000005779 -0.000000773 5 7 0.000010026 -0.000008947 -0.000009281 6 7 -0.000009495 -0.000005569 -0.000006243 7 7 0.000014270 -0.000003383 0.000001723 8 7 0.000009336 -0.000003944 0.000010453 9 7 -0.000010239 0.000002992 -0.000012538 10 6 0.000003801 0.000011718 -0.000005352 11 6 0.000000779 0.000000585 0.000006072 12 6 -0.000013478 -0.000001832 0.000007130 13 6 0.000010376 -0.000002416 -0.000008963 14 6 0.000001928 0.000003787 0.000002191 15 6 0.000002325 0.000009403 0.000001677 16 6 -0.000018330 -0.000003918 0.000000243 17 6 0.000002097 0.000006261 -0.000006082 18 6 -0.000006525 -0.000002007 -0.000004062 19 6 -0.000006765 -0.000001906 -0.000003829 20 6 0.000007816 -0.000002340 -0.000003206 21 6 -0.000000300 -0.000002288 -0.000000787 22 6 0.000014150 -0.000003714 -0.000002806 23 6 0.000003814 -0.000004864 0.000001124 24 6 0.000006566 -0.000005260 0.000015572 25 6 -0.000005348 0.000001552 0.000000983 26 6 -0.000010337 0.000009127 0.000008314 27 6 -0.000001626 -0.000001099 0.000003277 28 6 0.000000806 -0.000001361 -0.000005234 29 6 -0.000004245 0.000003605 0.000001374 30 6 -0.000002192 -0.000002215 0.000010768 31 6 -0.000005299 0.000000580 -0.000003569 32 1 0.000000546 -0.000001247 -0.000003207 33 1 0.000002260 -0.000004224 0.000003405 34 1 0.000002116 0.000002565 0.000001393 35 1 -0.000002569 0.000005321 0.000001619 36 1 -0.000000060 0.000003794 -0.000001692 37 1 0.000000484 -0.000000211 -0.000002155 38 1 0.000003077 -0.000000933 -0.000004284 39 1 -0.000005705 0.000001094 0.000000206 40 1 -0.000002273 -0.000001314 -0.000000625 41 1 0.000003260 -0.000002151 0.000000590 42 1 -0.000001254 0.000002183 0.000001280 43 1 0.000003634 0.000001230 0.000000669 44 1 -0.000000747 -0.000000185 0.000000062 45 1 -0.000002438 -0.000002357 0.000000684 46 1 -0.000000001 -0.000003251 -0.000000157 47 1 -0.000002951 -0.000000710 0.000001523 48 1 -0.000002453 0.000002141 0.000004460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018330 RMS 0.000005346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027017 RMS 0.000004309 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 45 46 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 1.13D-08 DEPred=-1.08D-10 R=-1.05D+02 Trust test=-1.05D+02 RLast= 8.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00042 0.00222 0.00276 0.00475 0.00712 Eigenvalues --- 0.00805 0.00901 0.01080 0.01305 0.01555 Eigenvalues --- 0.01631 0.01793 0.01881 0.02015 0.02016 Eigenvalues --- 0.02043 0.02123 0.02142 0.02159 0.02171 Eigenvalues --- 0.02185 0.02221 0.02233 0.02284 0.02308 Eigenvalues --- 0.02369 0.02482 0.02545 0.02628 0.02743 Eigenvalues --- 0.03090 0.03434 0.03720 0.04303 0.04387 Eigenvalues --- 0.04575 0.04740 0.05136 0.05308 0.05457 Eigenvalues --- 0.05626 0.05765 0.06383 0.06551 0.07160 Eigenvalues --- 0.07820 0.08048 0.08524 0.09383 0.11106 Eigenvalues --- 0.12034 0.13155 0.13685 0.14097 0.14301 Eigenvalues --- 0.14675 0.14991 0.15477 0.15543 0.15632 Eigenvalues --- 0.15908 0.15929 0.15970 0.16358 0.17940 Eigenvalues --- 0.18288 0.18476 0.18866 0.19361 0.20040 Eigenvalues --- 0.20886 0.21607 0.21819 0.22237 0.22439 Eigenvalues --- 0.22635 0.22876 0.23147 0.23861 0.24254 Eigenvalues --- 0.24436 0.24796 0.25628 0.27116 0.27705 Eigenvalues --- 0.28205 0.29071 0.29627 0.31123 0.31382 Eigenvalues --- 0.31933 0.33073 0.33267 0.34120 0.34244 Eigenvalues --- 0.34561 0.34642 0.34931 0.35091 0.35423 Eigenvalues --- 0.35437 0.35496 0.35556 0.35586 0.35717 Eigenvalues --- 0.35817 0.36057 0.36479 0.36643 0.37010 Eigenvalues --- 0.37428 0.38287 0.38509 0.38845 0.39985 Eigenvalues --- 0.42100 0.42818 0.43122 0.43414 0.44251 Eigenvalues --- 0.44824 0.46074 0.46495 0.46921 0.47361 Eigenvalues --- 0.48034 0.48785 0.49235 0.49764 0.49798 Eigenvalues --- 0.50836 0.51909 0.52830 0.53937 0.59081 Eigenvalues --- 0.60629 0.64951 1.28763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-8.50886434D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00544 0.50414 0.26714 0.21397 0.00931 Iteration 1 RMS(Cart)= 0.00019265 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 3.27614 -0.00001 -0.00004 0.00000 -0.00004 3.27610 R2 3.24696 0.00000 -0.00002 0.00000 -0.00002 3.24694 R3 2.56048 -0.00001 -0.00002 0.00000 -0.00002 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65316 0.00000 -0.00002 0.00000 -0.00002 2.65315 R6 1.84048 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55544 -0.00001 -0.00002 0.00000 -0.00002 2.55542 R8 2.54072 0.00000 -0.00001 0.00000 0.00000 2.54072 R9 2.73483 0.00001 0.00003 0.00000 0.00003 2.73486 R10 2.49440 0.00001 0.00002 0.00000 0.00002 2.49443 R11 2.56901 -0.00001 -0.00002 0.00000 -0.00002 2.56899 R12 2.49652 0.00001 0.00001 0.00000 0.00001 2.49653 R13 2.46182 0.00001 0.00002 0.00000 0.00002 2.46184 R14 2.60711 -0.00001 -0.00002 0.00000 -0.00002 2.60710 R15 2.19164 -0.00002 -0.00001 0.00000 -0.00001 2.19163 R16 2.04238 0.00000 -0.00001 0.00000 -0.00001 2.04237 R17 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93585 -0.00001 -0.00002 0.00000 -0.00002 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00001 0.00000 -0.00001 2.95538 R22 2.88418 -0.00001 -0.00004 0.00000 -0.00004 2.88414 R23 2.90170 -0.00001 -0.00002 0.00000 -0.00002 2.90168 R24 2.84676 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06393 0.00000 0.00002 0.00000 0.00002 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06412 0.00000 -0.00001 0.00000 -0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78681 0.00000 0.00001 0.00000 0.00001 2.78682 R32 2.71290 -0.00002 -0.00005 0.00000 -0.00005 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64513 -0.00001 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64487 -0.00001 -0.00003 0.00000 -0.00003 2.64485 R38 2.04825 0.00000 -0.00001 0.00000 -0.00001 2.04823 R39 2.64383 -0.00002 -0.00003 0.00000 -0.00003 2.64379 R40 2.61943 0.00000 0.00001 0.00000 0.00001 2.61944 R41 2.04845 -0.00001 -0.00002 0.00000 -0.00002 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63589 -0.00001 -0.00001 0.00000 -0.00001 2.63588 R45 2.61794 0.00000 0.00001 0.00000 0.00001 2.61795 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61591 -0.00001 -0.00002 0.00000 -0.00002 2.61588 R51 2.04735 0.00000 -0.00001 0.00000 -0.00001 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11193 0.00000 0.00002 0.00000 0.00002 2.11195 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78564 -0.00001 -0.00001 0.00000 -0.00001 1.78562 A8 1.95795 0.00000 -0.00002 0.00000 -0.00002 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15123 A12 1.92897 0.00001 0.00001 0.00000 0.00001 1.92898 A13 2.14436 -0.00001 -0.00003 0.00000 -0.00003 2.14433 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95467 -0.00003 -0.00010 0.00000 -0.00010 1.95457 A16 1.90152 0.00001 0.00001 0.00000 0.00001 1.90153 A17 1.85942 0.00001 0.00005 0.00000 0.00005 1.85947 A18 1.93089 0.00001 0.00002 0.00000 0.00002 1.93091 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89737 0.00000 0.00001 0.00000 0.00001 1.89739 A21 1.91402 0.00000 -0.00003 0.00000 -0.00003 1.91400 A22 1.92938 0.00000 0.00003 0.00000 0.00003 1.92941 A23 1.86922 0.00000 0.00001 0.00000 0.00001 1.86923 A24 1.91526 0.00000 0.00002 0.00000 0.00001 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92745 0.00000 -0.00004 0.00000 -0.00004 1.92741 A27 1.94383 0.00000 -0.00002 0.00000 -0.00002 1.94381 A28 1.92668 0.00001 0.00003 0.00000 0.00003 1.92671 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91495 0.00000 -0.00002 0.00000 -0.00002 1.91493 A31 1.90245 0.00000 0.00002 0.00000 0.00002 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92240 0.00000 0.00001 0.00000 0.00001 1.92241 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92577 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89890 0.00000 -0.00002 0.00000 -0.00002 1.89887 A37 1.89636 0.00000 0.00001 0.00000 0.00001 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98466 0.00001 0.00002 0.00000 0.00002 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15278 0.00000 -0.00001 0.00000 -0.00001 2.15276 A42 1.92597 0.00001 0.00001 0.00000 0.00001 1.92598 A43 2.11010 0.00000 -0.00002 0.00000 -0.00002 2.11008 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08176 -0.00001 -0.00003 0.00000 -0.00003 2.08173 A47 2.20844 0.00001 0.00003 0.00000 0.00003 2.20847 A48 2.11349 0.00000 -0.00001 0.00000 -0.00001 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10009 0.00000 -0.00002 0.00000 -0.00002 2.10007 A53 2.07656 0.00000 0.00002 0.00000 0.00002 2.07658 A54 2.08812 0.00000 0.00001 0.00000 0.00001 2.08813 A55 2.09954 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09549 0.00000 -0.00001 0.00000 -0.00001 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09806 0.00000 0.00001 0.00000 0.00001 2.09806 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09525 0.00000 0.00001 0.00000 0.00001 2.09526 A62 2.09970 0.00000 -0.00001 0.00000 -0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08506 0.00000 -0.00001 0.00000 -0.00001 2.08505 A65 2.09188 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04389 0.00000 0.00001 0.00000 0.00001 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07594 0.00000 0.00002 0.00000 0.00002 2.07595 A74 2.13796 0.00000 -0.00001 0.00000 -0.00001 2.13795 A75 2.06226 0.00000 0.00001 0.00000 0.00001 2.06227 A76 2.10201 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11891 0.00000 -0.00001 0.00000 -0.00001 2.11889 A78 2.08151 0.00000 0.00001 0.00000 0.00001 2.08152 A79 2.11855 0.00000 -0.00003 0.00000 -0.00003 2.11852 A80 2.08312 0.00000 0.00002 0.00000 0.00002 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05153 0.00000 0.00001 0.00000 0.00001 2.05155 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14765 A84 3.14116 0.00000 0.00003 0.00000 0.00003 3.14119 A85 3.14223 0.00000 0.00001 0.00000 0.00002 3.14225 D1 0.00011 0.00000 0.00002 0.00000 0.00002 0.00012 D2 3.12777 0.00000 0.00009 0.00000 0.00010 3.12786 D3 0.00817 0.00000 -0.00003 0.00000 -0.00004 0.00813 D4 -3.11267 0.00000 -0.00004 0.00000 -0.00004 -3.11271 D5 1.25642 0.00000 -0.00013 0.00000 -0.00014 1.25628 D6 -0.85761 0.00000 -0.00016 0.00000 -0.00016 -0.85776 D7 -2.95823 -0.00001 -0.00014 0.00000 -0.00014 -2.95837 D8 0.00532 0.00000 -0.00001 0.00000 -0.00001 0.00531 D9 3.08609 0.00000 0.00005 0.00000 0.00005 3.08614 D10 -0.00650 0.00000 0.00003 0.00000 0.00003 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-0.03000 0.00001 0.00026 0.00000 0.00026 -0.02974 D49 -3.13908 0.00001 0.00021 0.00000 0.00020 -3.13888 D50 2.04249 0.00000 0.00024 0.00000 0.00024 2.04273 D51 -1.06659 0.00000 0.00018 0.00000 0.00018 -1.06641 D52 -2.13185 0.00000 0.00024 0.00000 0.00024 -2.13161 D53 1.04226 0.00000 0.00018 0.00000 0.00018 1.04244 D54 1.00623 0.00000 -0.00009 0.00000 -0.00009 1.00614 D55 3.10298 0.00000 -0.00011 0.00000 -0.00011 3.10288 D56 -1.08923 0.00000 -0.00011 0.00000 -0.00011 -1.08934 D57 -1.13231 0.00000 -0.00011 0.00000 -0.00010 -1.13241 D58 0.96445 0.00000 -0.00012 0.00000 -0.00012 0.96433 D59 3.05542 0.00000 -0.00012 0.00000 -0.00012 3.05530 D60 3.08418 0.00000 -0.00011 0.00000 -0.00011 3.08407 D61 -1.10225 0.00000 -0.00013 0.00000 -0.00012 -1.10237 D62 0.98872 0.00000 -0.00013 0.00000 -0.00012 0.98860 D63 2.36912 0.00000 0.00002 -0.00001 0.00001 2.36913 D64 -0.78774 0.00000 0.00010 -0.00001 0.00009 -0.78764 D65 -1.76538 0.00000 0.00000 -0.00001 -0.00001 -1.76539 D66 1.36094 0.00000 0.00008 -0.00001 0.00008 1.36102 D67 0.30911 0.00000 0.00002 -0.00001 0.00001 0.30912 D68 -2.84775 0.00000 0.00010 -0.00001 0.00010 -2.84766 D69 -0.01469 0.00000 0.00005 0.00000 0.00005 -0.01464 D70 3.13787 0.00000 -0.00002 0.00000 -0.00002 3.13785 D71 3.10407 0.00000 0.00005 0.00000 0.00005 3.10412 D72 -0.02655 0.00000 -0.00002 0.00000 -0.00002 -0.02657 D73 2.83235 0.00000 -0.00014 -0.00001 -0.00014 2.83220 D74 -0.30725 0.00000 -0.00012 -0.00001 -0.00012 -0.30738 D75 -0.32072 0.00000 -0.00007 -0.00001 -0.00007 -0.32079 D76 2.82287 0.00000 -0.00005 -0.00001 -0.00006 2.82281 D77 3.13208 0.00000 0.00002 0.00000 0.00002 3.13210 D78 -0.02835 0.00000 0.00001 0.00000 0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11126 0.00000 -0.00001 0.00000 -0.00001 3.11125 D81 -3.13574 0.00000 0.00000 0.00000 0.00001 -3.13573 D82 -0.00034 0.00000 -0.00002 0.00000 -0.00002 -0.00036 D83 0.00781 0.00000 0.00002 0.00000 0.00002 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00732 0.00000 -0.00004 0.00000 -0.00004 0.00728 D86 3.13914 0.00000 -0.00002 0.00000 -0.00001 3.13913 D87 -3.11569 0.00000 -0.00003 0.00000 -0.00003 -3.11572 D88 0.01614 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13827 0.00000 0.00010 0.00000 0.00010 3.13837 D90 0.00062 0.00000 0.00007 0.00000 0.00007 0.00069 D91 0.00642 0.00000 0.00007 0.00000 0.00007 0.00649 D92 -3.13122 0.00000 0.00004 0.00000 0.00004 -3.13118 D93 3.14130 0.00000 -0.00008 0.00000 -0.00008 3.14122 D94 0.00268 0.00000 -0.00007 0.00000 -0.00007 0.00261 D95 -0.00425 0.00000 -0.00005 0.00000 -0.00005 -0.00430 D96 3.14032 0.00000 -0.00004 0.00000 -0.00004 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13540 0.00000 0.00002 0.00000 0.00002 -3.13537 D99 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.10925 0.00000 -0.00004 0.00000 -0.00004 -3.10929 D102 0.02675 0.00000 -0.00006 0.00000 -0.00006 0.02669 D103 0.00157 0.00000 0.00002 0.00000 0.00002 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02278 0.00000 0.00008 0.00000 0.00008 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00186 0.00000 -0.00006 0.00000 -0.00006 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00025 0.00000 0.00003 0.00000 0.00003 -0.00022 D111 0.00348 0.00000 0.00002 0.00000 0.00002 0.00350 D112 -3.13621 0.00000 0.00005 0.00000 0.00006 -3.13616 D113 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00034 0.00000 -0.00003 0.00000 -0.00003 0.00031 D115 -0.00088 0.00000 -0.00004 0.00000 -0.00004 -0.00092 D116 3.14002 0.00000 -0.00006 0.00000 -0.00006 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14121 0.00000 -0.00003 0.00000 -0.00002 3.14118 D119 -3.14027 0.00000 0.00002 0.00000 0.00002 -3.14025 D120 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 D121 3.13192 0.00000 -0.00003 0.00000 -0.00003 3.13188 D122 0.00077 0.00000 0.00005 0.00000 0.00005 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13984 0.00000 0.00008 0.00000 0.00008 -3.13976 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000840 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-1.132687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992622 7.927645 6.675699 2 9 0 -2.010693 10.811511 2.836252 3 9 0 2.407162 9.474636 -0.004192 4 8 0 1.072934 8.393807 4.466376 5 7 0 1.118797 11.166280 5.086158 6 7 0 2.148018 10.902832 5.922779 7 7 0 2.708300 12.540805 4.467663 8 7 0 -0.510844 7.358526 6.485694 9 7 0 3.788334 4.283054 11.980806 10 6 0 3.072186 11.751614 5.513067 11 6 0 1.473260 12.138048 4.227277 12 6 0 -0.104770 10.395544 5.143719 13 6 0 -0.064914 9.168885 4.191186 14 6 0 -1.364985 8.318338 4.370712 15 6 0 -1.372409 7.102776 3.432562 16 6 0 -1.498521 7.858768 5.799102 17 6 0 -2.208929 7.236707 8.039763 18 6 0 -0.890527 7.008266 7.764952 19 6 0 2.997311 4.745828 11.270052 20 6 0 0.110091 6.430796 8.681518 21 6 0 -0.108076 6.400838 10.064240 22 6 0 0.832878 5.846092 10.916734 23 6 0 2.017498 5.318103 10.390651 24 6 0 2.251333 5.350684 9.011681 25 6 0 1.301005 5.904248 8.167970 26 6 0 0.060036 9.653235 2.749262 27 6 0 1.185290 9.327920 1.994028 28 6 0 1.309297 9.803236 0.698684 29 6 0 0.347728 10.603630 0.104555 30 6 0 -0.780533 10.934475 0.846692 31 6 0 -0.902825 10.458336 2.140727 32 1 0 4.040914 11.807754 5.988978 33 1 0 0.809254 12.516249 3.463388 34 1 0 0.910298 7.951764 5.318841 35 1 0 -2.220215 8.955216 4.134383 36 1 0 -2.757270 7.023209 8.945090 37 1 0 -1.011148 6.828678 10.485462 38 1 0 0.658480 5.828313 11.986343 39 1 0 3.170269 4.942110 8.607153 40 1 0 1.476055 5.926022 7.098855 41 1 0 1.959721 8.708926 2.426501 42 1 0 0.479575 10.958115 -0.910431 43 1 0 -1.564776 11.557489 0.433674 44 1 0 -0.944818 11.045867 4.897814 45 1 0 -0.212249 10.060393 6.175706 46 1 0 -0.492013 6.482627 3.613548 47 1 0 -2.267969 6.499889 3.599382 48 1 0 -1.364280 7.424922 2.388899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901247 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650502 4.243978 4.788980 0.000000 5 N 5.469842 3.870613 5.516629 2.841274 0.000000 6 N 5.987054 5.179755 6.102121 3.093885 1.352271 7 N 7.658797 5.284018 5.430429 4.457804 2.190518 8 N 2.553277 5.243194 7.423699 2.767274 4.371890 9 N 9.349255 12.644063 13.133938 8.985452 10.101554 10 C 7.263357 5.821064 6.005583 4.045670 2.083409 11 C 6.608053 3.979017 5.086381 3.773165 1.344490 12 C 4.095996 3.021585 5.801626 2.419243 1.447226 13 C 4.035463 2.884462 4.879122 1.403985 2.488320 14 C 2.848651 2.997902 5.891171 2.440962 3.846012 15 C 3.717988 3.810211 5.632242 2.952158 5.045052 16 C 1.733639 4.214201 7.179388 2.945302 4.277648 17 C 1.718209 6.316252 9.540536 4.987846 5.936252 18 C 2.539791 6.325467 8.793027 4.081116 5.338764 19 C 8.192151 11.532632 12.240036 7.956192 9.109971 20 C 3.986314 7.606282 9.485940 4.748464 6.030665 21 C 4.704674 8.678583 10.823492 6.058283 6.999711 22 C 6.078955 9.901286 11.615134 6.939424 7.898213 23 C 6.761057 10.172158 11.201847 6.741602 7.946477 24 C 6.292584 9.280162 9.915504 5.595446 7.107287 25 C 4.975565 7.967169 8.986406 4.466735 6.100799 26 C 5.264342 2.374255 3.622486 2.358093 2.978483 27 C 6.429134 3.622802 2.346781 2.645315 3.597951 28 C 7.599280 4.075309 1.344366 4.029623 4.598272 29 C 7.842115 3.614904 2.351110 4.943149 5.072227 30 C 6.921827 2.342384 3.607843 4.795044 4.651265 31 C 5.598001 1.354939 4.065016 3.684365 3.641937 32 H 8.062100 6.895950 6.635560 4.773076 3.124954 33 H 6.769675 3.354331 4.881478 4.250888 2.133452 34 H 4.132122 4.782634 5.735366 0.973936 3.229664 35 H 2.847946 2.274835 6.229785 3.357117 4.116271 36 H 2.454288 7.226791 10.619346 6.050445 6.861508 37 H 4.432637 8.681731 11.345430 6.559149 7.245960 38 H 6.777956 10.755506 12.654110 7.956346 8.736037 39 H 7.115136 9.726023 9.761219 5.784381 7.439505 40 H 4.914736 7.361738 7.994554 3.630760 5.624845 41 H 6.572046 4.511424 2.587428 2.246504 3.717460 42 H 8.876332 4.501173 2.595683 5.986468 6.034154 43 H 7.360529 2.554938 4.506250 5.764467 5.385184 44 H 4.132516 2.332605 6.142817 3.360192 2.075688 45 H 3.539645 3.866592 6.737623 2.711276 2.044941 46 H 4.209263 4.652936 5.517733 2.613233 5.167194 47 H 3.468045 4.386187 6.609971 3.937034 5.954485 48 H 4.613121 3.476630 4.914467 3.345842 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466377 6.425834 0.000000 9 N 9.122049 11.216249 7.624809 0.000000 10 C 1.319993 1.359449 5.751811 9.905752 0.000000 11 C 2.203585 1.321106 5.646321 11.277310 2.087858 12 C 2.437074 3.601743 3.345037 9.963160 3.473959 13 C 3.301826 4.374585 2.956522 9.969807 4.273085 14 C 4.629223 5.867731 2.474661 10.037617 5.725456 15 C 5.747609 6.877192 3.182659 10.375769 6.759780 16 C 4.751722 6.433625 1.302750 8.885383 6.010610 17 C 6.074955 8.066752 2.305095 7.760352 7.393157 18 C 5.272002 7.377848 1.379617 6.862357 6.578255 19 C 8.198983 10.349767 6.482547 1.159762 9.068050 20 C 5.635858 7.863808 2.463308 5.387724 6.864708 21 C 6.519940 8.772276 3.726309 4.831174 7.710905 22 C 7.227711 9.482980 4.871053 3.508569 8.311999 23 C 7.153190 9.366238 5.079816 2.595338 8.142068 24 C 6.354395 8.517907 4.247547 3.509688 7.340709 25 C 5.544741 7.727654 2.868409 4.832473 6.661628 26 C 3.999047 4.278348 4.421823 11.311961 4.595091 27 C 4.340769 4.331404 5.189455 11.487482 4.671006 28 C 5.404048 4.863815 6.540567 12.802513 5.484728 29 C 6.097729 5.325566 7.210186 13.886424 6.163808 30 C 5.860382 5.278607 6.682701 13.750798 6.106244 31 C 4.879461 4.774047 5.351748 12.528696 5.370843 32 H 2.099124 2.151190 6.384422 9.622209 1.080776 33 H 3.231720 2.148382 6.122018 12.215025 3.147493 34 H 3.256608 5.001661 1.932129 8.131685 4.376111 35 H 5.106176 6.103915 3.316630 10.931519 6.142485 36 H 6.946056 8.964578 3.347760 7.718093 8.253434 37 H 6.884558 9.092666 4.065610 5.634828 8.101459 38 H 8.045886 10.285419 5.828036 3.490536 9.100263 39 H 6.616726 8.665388 4.887765 3.492548 7.480130 40 H 5.157841 7.224745 2.525034 5.646187 6.244989 41 H 4.131905 4.405679 4.940073 10.687231 4.474641 42 H 7.034168 6.032911 8.284964 14.889201 6.972273 43 H 6.659105 5.958116 7.441035 14.659790 6.880358 44 H 3.261388 3.970533 4.038092 10.876909 4.124674 45 H 2.518836 4.195170 2.735935 9.114905 3.753243 46 H 5.642741 6.904566 3.002796 9.652487 6.638819 47 H 6.654699 7.874631 3.486480 10.575511 7.730463 48 H 6.076216 6.861444 4.185271 11.332496 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344131 1.553578 0.000000 14 C 4.760923 2.549601 1.563919 0.000000 15 C 5.838097 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967710 2.521315 1.506431 2.487557 17 C 7.219190 4.774181 4.810578 3.917155 4.684443 18 C 6.664630 4.354530 4.256961 3.669096 4.360132 19 C 10.323194 8.892365 8.891063 8.910295 9.277710 20 C 7.366901 5.318028 5.262209 4.931705 5.495535 21 C 8.335847 6.337919 6.492820 6.137825 6.787519 22 C 9.205848 7.409751 7.555130 7.334372 7.902871 23 C 9.208422 7.603600 7.589357 7.528763 7.943018 24 C 8.340517 6.779599 6.571212 6.589638 6.879528 25 C 7.376924 5.594108 5.323383 5.230153 5.568456 26 C 3.218078 2.512292 1.526221 2.538057 3.003937 27 C 3.600993 3.567160 2.532943 3.629295 3.682726 28 C 4.234289 4.701995 3.806366 4.779173 4.685950 29 C 4.540716 5.063717 4.350783 5.133813 5.127424 30 C 4.237515 4.383098 3.849033 4.427694 4.660360 31 C 3.580629 3.107860 2.563037 3.125062 3.626173 32 H 3.131378 4.460436 5.201299 6.634647 7.614206 33 H 1.080494 2.855931 3.535352 4.813835 5.836634 34 H 4.362731 2.651998 1.924586 2.492035 3.080517 35 H 4.876557 2.751075 2.166611 1.092192 2.154730 36 H 8.143508 5.732262 5.869609 4.953863 5.684376 37 H 8.574764 6.486777 6.781581 6.303528 7.067464 38 H 10.033929 8.262182 8.511592 8.263926 8.883464 39 H 8.593293 7.243010 6.916126 7.065046 7.216702 40 H 6.843627 5.128176 4.620096 4.608411 4.789593 41 H 3.903629 3.806584 2.724852 3.871199 3.833402 42 H 5.364298 6.108247 5.433627 6.185571 6.095496 43 H 4.894705 5.066188 4.698288 5.102183 5.373528 44 H 2.736709 1.090445 2.190118 2.809589 4.228211 45 H 3.309677 1.090355 2.180554 2.760717 4.197417 46 H 6.018534 4.219278 2.780658 2.169151 1.091988 47 H 6.795578 4.715987 3.511014 2.171886 1.092396 48 H 5.800416 4.242640 2.824534 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474721 4.227962 0.000000 21 C 4.717022 3.034925 2.503582 3.719740 1.400148 22 C 5.972976 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454093 2.420861 25 C 4.155602 3.756531 2.486783 3.720525 1.399737 26 C 3.866618 6.243173 5.749485 10.262266 6.751170 27 C 4.882605 7.241878 6.556933 10.503504 7.366947 28 C 6.138327 8.535598 7.910957 11.839789 8.748549 29 C 6.585648 8.991117 8.552286 12.884194 9.541138 30 C 5.873827 8.213043 7.955472 12.697161 9.080795 31 C 4.527285 6.847147 6.598109 11.453750 7.747840 32 H 6.805577 8.010039 7.106917 8.879733 7.184207 33 H 5.698554 7.610927 7.192398 11.229918 8.046767 34 H 2.457988 4.200512 3.180663 7.074642 3.776410 35 H 2.119983 4.266777 4.328939 9.790776 5.699075 36 H 3.489964 1.079758 2.208547 6.611136 2.939759 37 H 4.822923 2.753655 2.729098 4.584931 2.160949 38 H 6.859836 5.077510 4.648855 2.674879 3.403760 39 H 6.179777 5.875617 4.633396 2.675719 3.403881 40 H 3.777958 4.022724 2.686195 4.594123 2.150692 41 H 4.904757 7.145193 6.286113 9.746340 6.909143 42 H 7.650924 10.058971 9.630200 13.903081 10.613135 43 H 6.517111 8.771355 8.654344 13.588173 9.854699 44 H 3.358051 5.097011 4.952338 9.789602 6.060375 45 H 2.577495 3.928695 3.507313 8.031080 4.422327 46 H 2.771908 4.807059 4.203483 8.591503 5.103875 47 H 2.697660 4.501485 4.416760 9.467792 5.611421 48 H 3.440310 5.716740 5.412947 10.250654 6.539046 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007200 9.044293 9.000881 7.907694 6.705021 27 C 8.681528 9.584467 9.342081 8.136479 7.060628 28 C 10.064736 10.967886 10.702907 9.477266 8.425700 29 C 10.819729 11.822553 11.684550 10.514468 9.381449 30 C 10.294137 11.397390 11.421899 10.345916 9.123437 31 C 8.937392 10.064977 10.149459 9.123970 7.869196 32 H 7.940820 8.373512 8.098427 7.350720 6.863417 33 H 9.044944 10.002197 10.062810 9.176518 8.129790 34 H 5.095220 5.981325 5.821110 4.711799 3.530228 35 H 6.793319 8.061533 8.386161 7.534947 6.162566 36 H 2.942460 4.261707 5.272138 5.280898 4.280840 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242458 9.030485 8.656137 7.397798 6.423752 42 H 11.897794 12.889509 12.723577 11.533894 10.422748 43 H 11.020927 12.176344 12.284300 11.254746 9.999558 44 H 6.997742 8.150170 8.470766 7.718445 6.494143 45 H 5.340777 6.428840 6.725092 6.024396 4.851041 46 H 6.462626 7.449634 7.320034 6.160121 4.928712 47 H 6.816842 7.974105 8.116846 7.144071 5.827895 48 H 7.844594 8.946742 8.938856 7.825367 6.543230 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566426 5.501253 6.282279 7.050955 7.102962 33 H 3.044364 3.530704 3.905646 3.892670 3.446235 34 H 3.196982 3.608851 4.993296 5.876875 5.635211 35 H 2.757778 4.039492 4.998062 5.054811 4.098667 36 H 7.296748 8.317015 9.605662 10.030727 9.208124 37 H 8.305080 9.120033 10.488732 11.129242 10.479344 38 H 10.015580 10.600525 11.984775 12.809258 12.338374 39 H 8.135302 8.179785 9.467717 10.597816 10.570810 40 H 5.900525 6.141393 7.484838 8.489603 8.322640 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750533 3.990072 4.925227 4.984133 4.055982 45 H 3.461277 4.469459 5.690255 6.121074 5.430042 46 H 3.332343 3.678570 4.771540 5.477304 5.249541 47 H 4.010724 4.743408 5.667714 5.991358 5.427275 48 H 2.669067 3.205875 3.957426 4.272397 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408628 0.000000 33 H 2.985909 4.162234 0.000000 34 H 4.435169 5.011836 4.928230 0.000000 35 H 2.823039 7.125884 4.723228 3.494277 0.000000 36 H 7.844642 8.823025 8.540647 5.240511 5.211907 37 H 9.100591 8.398386 9.218018 5.625589 6.805895 38 H 10.991403 9.119373 10.834759 7.002002 8.928476 39 H 9.425153 7.399319 9.455173 4.997847 8.072670 40 H 7.126287 6.511919 7.555947 2.755387 5.623746 41 H 3.366938 5.159974 4.110282 3.168630 4.522100 42 H 3.386794 7.810688 4.654757 6.930188 6.062229 43 H 2.135497 7.896061 3.966662 6.556836 4.571288 44 H 2.819305 5.160294 2.701179 3.632106 2.565207 45 H 4.112944 4.601905 3.798864 2.537843 3.069258 46 H 4.259604 7.385599 6.174176 2.651955 3.061315 47 H 4.434027 8.584031 6.759023 3.894337 2.513391 48 H 3.078332 7.834916 5.639183 3.746443 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726981 2.457851 0.000000 39 H 6.291334 4.956958 4.302715 0.000000 40 H 4.746940 4.297682 4.956361 2.472530 0.000000 41 H 8.220927 8.792511 10.068850 7.338582 5.459797 42 H 11.094681 12.212325 13.880693 11.576552 9.511235 43 H 9.717301 11.122347 13.085506 11.532113 9.240384 44 H 5.987254 7.000778 8.946546 8.243118 6.076020 45 H 4.834368 5.445753 7.241007 6.599256 4.560219 46 H 5.817986 6.900179 8.476760 6.381348 4.041098 47 H 5.393503 7.007553 8.908212 7.555056 5.156874 48 H 6.714569 8.126165 9.937387 8.086605 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472698 5.980995 4.535928 0.000000 45 H 4.538772 7.176201 6.086177 1.772237 0.000000 46 H 3.518023 6.437419 6.084130 4.762094 4.409460 47 H 4.912113 6.911092 6.007953 4.909437 4.851868 48 H 3.563575 5.173860 4.576156 4.425138 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729800 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5114343596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4689798587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000015 -0.000049 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3521 704. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000001638 0.000000975 2 9 0.000000400 0.000001724 0.000001159 3 9 -0.000001315 -0.000000254 -0.000000572 4 8 -0.000000418 -0.000000147 -0.000000254 5 7 0.000001433 -0.000000234 0.000000205 6 7 0.000001427 -0.000001186 -0.000000280 7 7 0.000001800 -0.000000986 -0.000000260 8 7 -0.000000346 0.000000174 0.000000089 9 7 -0.000000196 -0.000003005 -0.000001978 10 6 0.000001810 -0.000001662 -0.000000287 11 6 0.000001606 -0.000000546 0.000000309 12 6 0.000000934 0.000000278 0.000000403 13 6 -0.000000073 0.000000419 0.000000320 14 6 -0.000000538 0.000001051 0.000000588 15 6 -0.000001434 0.000001232 0.000000312 16 6 -0.000000259 0.000001013 0.000000597 17 6 0.000000181 0.000001013 0.000000571 18 6 0.000000075 0.000000306 0.000000119 19 6 -0.000000111 -0.000002492 -0.000001455 20 6 -0.000000086 -0.000000449 -0.000000271 21 6 0.000000395 -0.000000524 -0.000000306 22 6 0.000000404 -0.000001214 -0.000000629 23 6 -0.000000089 -0.000001782 -0.000001165 24 6 -0.000000568 -0.000001646 -0.000001212 25 6 -0.000000563 -0.000001014 -0.000000705 26 6 -0.000000323 0.000000605 0.000000363 27 6 -0.000000712 0.000000132 -0.000000125 28 6 -0.000000926 0.000000380 -0.000000120 29 6 -0.000000651 0.000000874 0.000000404 30 6 -0.000000238 0.000001411 0.000000815 31 6 -0.000000079 0.000001319 0.000000761 32 1 0.000002022 -0.000002116 -0.000000659 33 1 0.000001578 0.000000052 0.000000548 34 1 -0.000000363 -0.000000289 -0.000000310 35 1 -0.000000230 0.000001679 0.000000932 36 1 0.000000328 0.000001098 0.000000798 37 1 0.000000733 -0.000000130 0.000000178 38 1 0.000000715 -0.000001310 -0.000000566 39 1 -0.000000921 -0.000002115 -0.000001577 40 1 -0.000000881 -0.000000923 -0.000000818 41 1 -0.000000895 -0.000000385 -0.000000495 42 1 -0.000000808 0.000001024 0.000000359 43 1 -0.000000022 0.000001891 0.000001155 44 1 0.000001204 0.000000865 0.000000874 45 1 0.000001103 0.000000194 0.000000398 46 1 -0.000001776 0.000000817 -0.000000084 47 1 -0.000001750 0.000001742 0.000000530 48 1 -0.000001639 0.000001477 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003005 RMS 0.000000992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000191 RMS 0.000000039 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 46 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 112 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.14D-08 DEPred=-1.13D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00036 0.00155 0.00194 0.00456 0.00591 Eigenvalues --- 0.00710 0.00865 0.00989 0.01233 0.01350 Eigenvalues --- 0.01553 0.01677 0.01787 0.01810 0.01902 Eigenvalues --- 0.01990 0.02001 0.02076 0.02138 0.02163 Eigenvalues --- 0.02174 0.02197 0.02216 0.02246 0.02264 Eigenvalues --- 0.02350 0.02376 0.02474 0.02597 0.02794 Eigenvalues --- 0.03158 0.03383 0.03585 0.03892 0.04255 Eigenvalues --- 0.04486 0.04623 0.04994 0.05215 0.05444 Eigenvalues --- 0.05764 0.05844 0.06237 0.06435 0.06949 Eigenvalues --- 0.07461 0.08235 0.08579 0.09204 0.10064 Eigenvalues --- 0.12218 0.12782 0.13406 0.13774 0.14289 Eigenvalues --- 0.14539 0.14964 0.15190 0.15457 0.15705 Eigenvalues --- 0.15905 0.15925 0.15967 0.16283 0.16828 Eigenvalues --- 0.18363 0.18447 0.19024 0.19074 0.19724 Eigenvalues --- 0.20724 0.21096 0.21764 0.22163 0.22335 Eigenvalues --- 0.22591 0.22636 0.23483 0.23640 0.24161 Eigenvalues --- 0.24521 0.24914 0.25743 0.26785 0.27277 Eigenvalues --- 0.27874 0.28599 0.28732 0.30514 0.31524 Eigenvalues --- 0.31719 0.32055 0.33087 0.33326 0.34228 Eigenvalues --- 0.34296 0.34551 0.34811 0.34955 0.35193 Eigenvalues --- 0.35301 0.35452 0.35530 0.35572 0.35639 Eigenvalues --- 0.35689 0.36020 0.36210 0.36338 0.37098 Eigenvalues --- 0.37417 0.38010 0.38946 0.39033 0.40154 Eigenvalues --- 0.40962 0.42287 0.43221 0.43442 0.43710 Eigenvalues --- 0.44220 0.45731 0.45955 0.46502 0.47459 Eigenvalues --- 0.47821 0.48662 0.49056 0.49600 0.50078 Eigenvalues --- 0.51850 0.52043 0.53635 0.54585 0.58899 Eigenvalues --- 0.60378 0.63604 1.31777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-8.67542128D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.87003 0.00047 0.10409 0.04272 -0.01731 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.854606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992623 7.927648 6.675697 2 9 0 -2.010700 10.811506 2.836252 3 9 0 2.407156 9.474644 -0.004196 4 8 0 1.072934 8.393811 4.466372 5 7 0 1.118799 11.166271 5.086166 6 7 0 2.148011 10.902816 5.922795 7 7 0 2.708314 12.540788 4.467687 8 7 0 -0.510846 7.358523 6.485689 9 7 0 3.788336 4.283064 11.980806 10 6 0 3.072187 11.751593 5.513091 11 6 0 1.473274 12.138038 4.227289 12 6 0 -0.104774 10.395544 5.143718 13 6 0 -0.064916 9.168886 4.191183 14 6 0 -1.364985 8.318336 4.370707 15 6 0 -1.372404 7.102774 3.432557 16 6 0 -1.498523 7.858765 5.799097 17 6 0 -2.208929 7.236712 8.039761 18 6 0 -0.890527 7.008267 7.764949 19 6 0 2.997314 4.745838 11.270051 20 6 0 0.110091 6.430799 8.681516 21 6 0 -0.108073 6.400847 10.064238 22 6 0 0.832881 5.846102 10.916732 23 6 0 2.017500 5.318111 10.390649 24 6 0 2.251334 5.350688 9.011679 25 6 0 1.301005 5.904249 8.167967 26 6 0 0.060032 9.653238 2.749260 27 6 0 1.185288 9.327926 1.994026 28 6 0 1.309291 9.803241 0.698681 29 6 0 0.347718 10.603630 0.104552 30 6 0 -0.780542 10.934473 0.846690 31 6 0 -0.902831 10.458336 2.140727 32 1 0 4.040911 11.807725 5.989009 33 1 0 0.809277 12.516243 3.463394 34 1 0 0.910298 7.951762 5.318834 35 1 0 -2.220217 8.955211 4.134377 36 1 0 -2.757268 7.023220 8.945091 37 1 0 -1.011144 6.828690 10.485460 38 1 0 0.658485 5.828327 11.986342 39 1 0 3.170270 4.942114 8.607152 40 1 0 1.476054 5.926022 7.098852 41 1 0 1.959721 8.708936 2.426499 42 1 0 0.479563 10.958114 -0.910435 43 1 0 -1.564788 11.557484 0.433673 44 1 0 -0.944817 11.045872 4.897807 45 1 0 -0.212263 10.060392 6.175704 46 1 0 -0.492004 6.482630 3.613541 47 1 0 -2.267960 6.499882 3.599377 48 1 0 -1.364276 7.424921 2.388894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901239 0.000000 3 F 8.727644 5.419667 0.000000 4 O 4.650502 4.243976 4.788980 0.000000 5 N 5.469833 3.870624 5.516634 2.841265 0.000000 6 N 5.987036 5.179764 6.102135 3.093876 1.352270 7 N 7.658789 5.284040 5.430439 4.457790 2.190518 8 N 2.553277 5.243190 7.423699 2.767277 4.371882 9 N 9.349255 12.644059 13.133942 8.985453 10.101536 10 C 7.263341 5.821079 6.005598 4.045657 2.083409 11 C 6.608050 3.979038 5.086381 3.773152 1.344490 12 C 4.095991 3.021585 5.801626 2.419241 1.447226 13 C 4.035461 2.884460 4.879123 1.403984 2.488318 14 C 2.848651 2.997899 5.891170 2.440962 3.846011 15 C 3.717994 3.810209 5.632238 2.952155 5.045049 16 C 1.733639 4.214197 7.179388 2.945305 4.277644 17 C 1.718209 6.316245 9.540536 4.987846 5.936239 18 C 2.539791 6.325462 8.793028 4.081117 5.338752 19 C 8.192151 11.532627 12.240038 7.956192 9.109951 20 C 3.986314 7.606277 9.485941 4.748465 6.030649 21 C 4.704674 8.678576 10.823492 6.058283 6.999692 22 C 6.078955 9.901280 11.615133 6.939423 7.898193 23 C 6.761056 10.172153 11.201848 6.741602 7.946458 24 C 6.292584 9.280159 9.915507 5.595448 7.107270 25 C 4.975565 7.967167 8.986408 4.466737 6.100785 26 C 5.264339 2.374254 3.622486 2.358092 2.978487 27 C 6.429133 3.622801 2.346781 2.645314 3.597953 28 C 7.599279 4.075309 1.344366 4.029622 4.598279 29 C 7.842111 3.614904 2.351110 4.943148 5.072239 30 C 6.921822 2.342384 3.607843 4.795043 4.651277 31 C 5.597997 1.354938 4.065016 3.684363 3.641946 32 H 8.062081 6.895964 6.635581 4.773063 3.124953 33 H 6.769678 3.354356 4.881468 4.250874 2.133452 34 H 4.132123 4.782633 5.735365 0.973935 3.229656 35 H 2.847947 2.274831 6.229782 3.357117 4.116275 36 H 2.454289 7.226783 10.619345 6.050445 6.861492 37 H 4.432636 8.681723 11.345428 6.559146 7.245940 38 H 6.777956 10.755499 12.654109 7.956344 8.736015 39 H 7.115137 9.726021 9.761223 5.784383 7.439490 40 H 4.914737 7.361737 7.994559 3.630763 5.624834 41 H 6.572047 4.511423 2.587428 2.246503 3.717456 42 H 8.876327 4.501173 2.595683 5.986467 6.034167 43 H 7.360522 2.554938 4.506250 5.764465 5.385199 44 H 4.132520 2.332605 6.142810 3.360191 2.075689 45 H 3.539631 3.866585 6.737627 2.711280 2.044942 46 H 4.209271 4.652932 5.517726 2.613228 5.167185 47 H 3.468053 4.386188 6.609966 3.937031 5.954482 48 H 4.613125 3.476629 4.914463 3.345841 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466361 6.425822 0.000000 9 N 9.122021 11.216212 7.624809 0.000000 10 C 1.319994 1.359449 5.751794 9.905713 0.000000 11 C 2.203585 1.321106 5.646315 11.277285 2.087857 12 C 2.437073 3.601743 3.345038 9.963156 3.473958 13 C 3.301823 4.374584 2.956522 9.969806 4.273082 14 C 4.629217 5.867731 2.474660 10.037616 5.725451 15 C 5.747601 6.877190 3.182657 10.375768 6.759772 16 C 4.751710 6.433620 1.302750 8.885383 6.010599 17 C 6.074930 8.066735 2.305095 7.760351 7.393132 18 C 5.271978 7.377830 1.379617 6.862357 6.578230 19 C 8.198953 10.349730 6.482547 1.159762 9.068010 20 C 5.635830 7.863783 2.463308 5.387724 6.864676 21 C 6.519907 8.772246 3.726309 4.831174 7.710868 22 C 7.227677 9.482945 4.871053 3.508569 8.311958 23 C 7.153159 9.366204 5.079816 2.595338 8.142029 24 C 6.354368 8.517877 4.247548 3.509688 7.340674 25 C 5.544717 7.727628 2.868410 4.832473 6.661598 26 C 3.999053 4.278356 4.421823 11.311961 4.595098 27 C 4.340776 4.331407 5.189456 11.487483 4.671013 28 C 5.404062 4.863829 6.540567 12.802514 5.484744 29 C 6.097747 5.325592 7.210185 13.886425 6.163833 30 C 5.860398 5.278634 6.682699 13.750797 6.106267 31 C 4.879471 4.774067 5.351747 12.528695 5.370858 32 H 2.099123 2.151190 6.384402 9.622159 1.080776 33 H 3.231720 2.148383 6.122015 12.215005 3.147493 34 H 3.256597 5.001647 1.932131 8.131686 4.376096 35 H 5.106175 6.103923 3.316630 10.931519 6.142487 36 H 6.946027 8.964557 3.347760 7.718092 8.253404 37 H 6.884524 9.092636 4.065610 5.634827 8.101421 38 H 8.045851 10.285383 5.828037 3.490535 9.100220 39 H 6.616702 8.665357 4.887765 3.492549 7.480096 40 H 5.157821 7.224723 2.525034 5.646187 6.244963 41 H 4.131906 4.405670 4.940075 10.687233 4.474639 42 H 7.034189 6.032941 8.284963 14.889203 6.972301 43 H 6.659123 5.958150 7.441033 14.659789 6.880385 44 H 3.261387 3.970534 4.038099 10.876910 4.124674 45 H 2.518835 4.195170 2.735935 9.114907 3.753243 46 H 5.642727 6.904554 3.002795 9.652487 6.638804 47 H 6.654689 7.874630 3.486476 10.575507 7.730455 48 H 6.076214 6.861448 4.185270 11.332496 6.939950 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344129 1.553577 0.000000 14 C 4.760925 2.549602 1.563919 0.000000 15 C 5.838096 3.921389 2.560049 1.535504 0.000000 16 C 5.441906 2.967710 2.521316 1.506431 2.487558 17 C 7.219180 4.774175 4.810576 3.917155 4.684448 18 C 6.664619 4.354527 4.256960 3.669096 4.360133 19 C 10.323169 8.892360 8.891061 8.910294 9.277709 20 C 7.366884 5.318024 5.262208 4.931705 5.495536 21 C 8.335826 6.337912 6.492817 6.137824 6.787520 22 C 9.205825 7.409744 7.555127 7.334371 7.902872 23 C 9.208398 7.603595 7.589354 7.528762 7.943017 24 C 8.340496 6.779597 6.571212 6.589637 6.879526 25 C 7.376906 5.594106 5.323383 5.230153 5.568455 26 C 3.218082 2.512291 1.526221 2.538057 3.003936 27 C 3.600990 3.567160 2.532944 3.629295 3.682723 28 C 4.234294 4.701995 3.806367 4.779172 4.685946 29 C 4.540732 5.063718 4.350783 5.133810 5.127419 30 C 4.237535 4.383099 3.849033 4.427691 4.660356 31 C 3.580644 3.107860 2.563036 3.125060 3.626171 32 H 3.131378 4.460435 5.201295 6.634641 7.614197 33 H 1.080494 2.855931 3.535349 4.813840 5.836636 34 H 4.362720 2.652001 1.924586 2.492034 3.080511 35 H 4.876566 2.751078 2.166612 1.092192 2.154730 36 H 8.143495 5.732253 5.869606 4.953863 5.684383 37 H 8.574743 6.486768 6.781577 6.303526 7.067466 38 H 10.033904 8.262174 8.511588 8.263925 8.883466 39 H 8.593272 7.243009 6.916126 7.065046 7.216700 40 H 6.843612 5.128177 4.620097 4.608410 4.789591 41 H 3.903616 3.806582 2.724853 3.871200 3.833401 42 H 5.364316 6.108249 5.433627 6.185568 6.095490 43 H 4.894730 5.066189 4.698287 5.102180 5.373523 44 H 2.736711 1.090445 2.190119 2.809596 4.228216 45 H 3.309678 1.090355 2.180554 2.760714 4.197414 46 H 6.018525 4.219275 2.780655 2.169150 1.091988 47 H 6.795580 4.715988 3.511013 2.171886 1.092396 48 H 5.800419 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735257 6.613939 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717022 3.034925 2.503582 3.719740 1.400148 22 C 5.972976 4.411730 3.775513 2.453606 2.420845 23 C 6.316620 5.202922 4.267031 1.435576 2.792386 24 C 5.538281 4.939196 3.764730 2.454093 2.420861 25 C 4.155603 3.756532 2.486783 3.720524 1.399737 26 C 3.866618 6.243171 5.749484 10.262264 6.751168 27 C 4.882606 7.241878 6.556933 10.503504 7.366947 28 C 6.138327 8.535597 7.910956 11.839789 8.748549 29 C 6.585646 8.991114 8.552284 12.884193 9.541137 30 C 5.873824 8.213038 7.955469 12.697159 9.080793 31 C 4.527283 6.847143 6.598106 11.453747 7.747837 32 H 6.805563 8.010009 7.106887 8.879682 7.184168 33 H 5.698557 7.610923 7.192393 11.229897 8.046756 34 H 2.457990 4.200513 3.180665 7.074642 3.776411 35 H 2.119983 4.266778 4.328939 9.790776 5.699075 36 H 3.489964 1.079758 2.208547 6.611136 2.939759 37 H 4.822923 2.753654 2.729098 4.584931 2.160949 38 H 6.859836 5.077510 4.648855 2.674879 3.403760 39 H 6.179777 5.875618 4.633396 2.675718 3.403881 40 H 3.777958 4.022725 2.686195 4.594122 2.150692 41 H 4.904759 7.145194 6.286114 9.746340 6.909144 42 H 7.650922 10.058968 9.630198 13.903081 10.613133 43 H 6.517108 8.771349 8.654340 13.588170 9.854696 44 H 3.358060 5.097014 4.952343 9.789602 6.060378 45 H 2.577490 3.928683 3.507308 8.031080 4.422324 46 H 2.771910 4.807067 4.203486 8.591503 5.103878 47 H 2.697659 4.501491 4.416759 9.467788 5.611420 48 H 3.440310 5.716745 5.412948 10.250654 6.539047 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007197 9.044290 9.000879 7.907694 6.705022 27 C 8.681526 9.584465 9.342080 8.136481 7.060630 28 C 10.064734 10.967885 10.702907 9.477268 8.425702 29 C 10.819726 11.822550 11.684549 10.514469 9.381450 30 C 10.294133 11.397386 11.421896 10.345915 9.123436 31 C 8.937387 10.064972 10.149456 9.123968 7.869195 32 H 7.940774 8.373461 8.098378 7.350676 6.863379 33 H 9.044929 10.002179 10.062792 9.176501 8.129777 34 H 5.095221 5.981326 5.821110 4.711800 3.530229 35 H 6.793319 8.061532 8.386160 7.534947 6.162566 36 H 2.942460 4.261707 5.272138 5.280899 4.280841 37 H 1.084442 2.133519 3.385782 3.873020 3.401676 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156644 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242458 9.030484 8.656138 7.397801 6.423755 42 H 11.897792 12.889506 12.723576 11.533895 10.422749 43 H 11.020921 12.176339 12.284296 11.254745 9.999557 44 H 6.997743 8.150170 8.470766 7.718448 6.494147 45 H 5.340770 6.428835 6.725090 6.024398 4.851043 46 H 6.462629 7.449636 7.320034 6.160120 4.928712 47 H 6.816843 7.974104 8.116842 7.144066 5.827890 48 H 7.844596 8.946743 8.938857 7.825367 6.543230 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566434 5.501262 6.282299 7.050983 7.102988 33 H 3.044364 3.530693 3.905641 3.892678 3.446253 34 H 3.196980 3.608850 4.993295 5.876873 5.635209 35 H 2.757776 4.039490 4.998059 5.054807 4.098662 36 H 7.296746 8.317014 9.605660 10.030723 9.208118 37 H 8.305075 9.120029 10.488728 11.129237 10.479337 38 H 10.015576 10.600522 11.984773 12.809255 12.338369 39 H 8.135303 8.179788 9.467720 10.597819 10.570811 40 H 5.900526 6.141396 7.484841 8.489605 8.322640 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162386 43 H 3.410005 3.868921 3.377562 2.162368 1.083405 44 H 2.750528 3.990066 4.925221 4.984127 4.055977 45 H 3.461276 4.469461 5.690258 6.121076 5.430041 46 H 3.332339 3.678565 4.771534 5.477297 5.249536 47 H 4.010723 4.743406 5.667711 5.991354 5.427273 48 H 2.669067 3.205873 3.957422 4.272392 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408644 0.000000 33 H 2.985924 4.162234 0.000000 34 H 4.435168 5.011819 4.928220 0.000000 35 H 2.823036 7.125885 4.723241 3.494277 0.000000 36 H 7.844637 8.822990 8.540641 5.240512 5.211908 37 H 9.100584 8.398340 9.218004 5.625589 6.805895 38 H 10.991398 9.119320 10.834740 7.002002 8.928476 39 H 9.425153 7.399277 9.455156 4.997848 8.072670 40 H 7.126287 6.511888 7.555936 2.755389 5.623746 41 H 3.366938 5.159974 4.110263 3.168628 4.522100 42 H 3.386794 7.810722 4.654767 6.930186 6.062224 43 H 2.135497 7.896090 3.966688 6.556835 4.571283 44 H 2.819301 5.160293 2.701181 3.632111 2.565217 45 H 4.112941 4.601904 3.798865 2.537851 3.069254 46 H 4.259601 7.385581 6.174169 2.651947 3.061314 47 H 4.434027 8.584020 6.759029 3.894330 2.513393 48 H 3.078331 7.834913 5.639188 3.746438 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726980 2.457851 0.000000 39 H 6.291336 4.956958 4.302715 0.000000 40 H 4.746941 4.297682 4.956361 2.472531 0.000000 41 H 8.220929 8.792509 10.068849 7.338586 5.459801 42 H 11.094677 12.212320 13.880690 11.576554 9.511237 43 H 9.717294 11.122339 13.085501 11.532113 9.240384 44 H 5.987254 7.000777 8.946545 8.243120 6.076025 45 H 4.834353 5.445742 7.241001 6.599260 4.560223 46 H 5.817996 6.900183 8.476763 6.381346 4.041096 47 H 5.393511 7.007556 8.908212 7.555050 5.156867 48 H 6.714575 8.126166 9.937388 8.086605 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472692 5.980989 4.535924 0.000000 45 H 4.538776 7.176203 6.086175 1.772237 0.000000 46 H 3.518020 6.437411 6.084124 4.762096 4.409457 47 H 4.912112 6.911086 6.007950 4.909445 4.851863 48 H 3.563575 5.173854 4.576152 4.425142 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120367164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4695822194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1400 614. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000001587 0.000001017 2 9 0.000000285 0.000001956 0.000001202 3 9 -0.000001225 -0.000000280 -0.000000610 4 8 -0.000000251 -0.000000510 -0.000000251 5 7 0.000001197 -0.000000362 0.000000335 6 7 0.000001838 -0.000000811 -0.000000594 7 7 0.000001944 -0.000001452 -0.000000399 8 7 -0.000000158 0.000000041 0.000000198 9 7 -0.000000383 -0.000002783 -0.000002259 10 6 0.000001840 -0.000001621 0.000000115 11 6 0.000001182 -0.000000207 0.000000350 12 6 0.000000682 0.000000324 0.000000364 13 6 -0.000000330 0.000000366 0.000000141 14 6 -0.000000489 0.000001095 0.000000377 15 6 -0.000001469 0.000001059 0.000000403 16 6 -0.000000110 0.000001238 0.000000521 17 6 0.000000291 0.000000963 0.000000472 18 6 -0.000000067 0.000000543 0.000000338 19 6 0.000000079 -0.000002799 -0.000001065 20 6 -0.000000067 -0.000000496 -0.000000335 21 6 0.000000276 -0.000000470 -0.000000624 22 6 0.000000445 -0.000001274 -0.000000415 23 6 -0.000000026 -0.000001761 -0.000001038 24 6 -0.000000434 -0.000001712 -0.000001282 25 6 -0.000000753 -0.000000755 -0.000000849 26 6 -0.000000140 0.000000640 0.000000347 27 6 -0.000000693 0.000000173 -0.000000247 28 6 -0.000001233 0.000000415 -0.000000027 29 6 -0.000000457 0.000000977 0.000000441 30 6 -0.000000160 0.000001457 0.000000573 31 6 -0.000000240 0.000001088 0.000000685 32 1 0.000002043 -0.000002074 -0.000000643 33 1 0.000001659 0.000000045 0.000000670 34 1 -0.000000394 -0.000000241 -0.000000054 35 1 -0.000000220 0.000001694 0.000001014 36 1 0.000000355 0.000001015 0.000000672 37 1 0.000000757 -0.000000202 0.000000184 38 1 0.000000747 -0.000001307 -0.000000623 39 1 -0.000000925 -0.000002136 -0.000001581 40 1 -0.000000924 -0.000000985 -0.000000741 41 1 -0.000000916 -0.000000485 -0.000000493 42 1 -0.000000841 0.000001002 0.000000453 43 1 -0.000000022 0.000001937 0.000001163 44 1 0.000001270 0.000000776 0.000000872 45 1 0.000001276 0.000000285 0.000000441 46 1 -0.000001795 0.000000783 -0.000000078 47 1 -0.000001756 0.000001769 0.000000453 48 1 -0.000001684 0.000001498 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002799 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000102 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 47 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= -1.15D-10 DEPred=-2.85D-12 R= 4.01D+01 Trust test= 4.01D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00033 0.00206 0.00242 0.00355 0.00541 Eigenvalues --- 0.00614 0.00682 0.00897 0.01128 0.01242 Eigenvalues --- 0.01534 0.01686 0.01726 0.01880 0.01987 Eigenvalues --- 0.01993 0.02047 0.02122 0.02144 0.02156 Eigenvalues --- 0.02169 0.02194 0.02218 0.02240 0.02272 Eigenvalues --- 0.02355 0.02385 0.02491 0.02582 0.02725 Eigenvalues --- 0.03110 0.03289 0.03514 0.03887 0.04218 Eigenvalues --- 0.04455 0.04786 0.04923 0.05127 0.05405 Eigenvalues --- 0.05438 0.05926 0.06632 0.07015 0.07208 Eigenvalues --- 0.07623 0.08121 0.08742 0.09098 0.10958 Eigenvalues --- 0.11873 0.12123 0.12651 0.13047 0.13761 Eigenvalues --- 0.14337 0.14678 0.15105 0.15255 0.15599 Eigenvalues --- 0.15706 0.15930 0.15972 0.16233 0.16584 Eigenvalues --- 0.17323 0.17601 0.18192 0.18751 0.19220 Eigenvalues --- 0.20539 0.21014 0.21406 0.22130 0.22220 Eigenvalues --- 0.22468 0.22643 0.23340 0.23850 0.24241 Eigenvalues --- 0.24473 0.24860 0.25740 0.26603 0.27668 Eigenvalues --- 0.28101 0.28476 0.29220 0.30159 0.30660 Eigenvalues --- 0.31009 0.32624 0.33258 0.33581 0.34003 Eigenvalues --- 0.34385 0.34505 0.34760 0.35017 0.35102 Eigenvalues --- 0.35376 0.35451 0.35502 0.35552 0.35585 Eigenvalues --- 0.35608 0.35884 0.36260 0.36585 0.37036 Eigenvalues --- 0.37348 0.38437 0.38669 0.38945 0.40132 Eigenvalues --- 0.41959 0.42594 0.43187 0.43276 0.44605 Eigenvalues --- 0.44948 0.45572 0.46347 0.46954 0.47051 Eigenvalues --- 0.47803 0.48164 0.48875 0.49234 0.49891 Eigenvalues --- 0.51068 0.51741 0.53048 0.53772 0.58557 Eigenvalues --- 0.60700 0.64157 1.18743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-5.83135027D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16652 0.69899 -0.00040 0.09095 0.04394 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.104525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992626 7.927639 6.675696 2 9 0 -2.010696 10.811510 2.836253 3 9 0 2.407159 9.474639 -0.004193 4 8 0 1.072932 8.393806 4.466375 5 7 0 1.118801 11.166273 5.086161 6 7 0 2.148018 10.902819 5.922784 7 7 0 2.708311 12.540792 4.467673 8 7 0 -0.510846 7.358525 6.485692 9 7 0 3.788341 4.283072 11.980808 10 6 0 3.072191 11.751598 5.513075 11 6 0 1.473269 12.138042 4.227283 12 6 0 -0.104771 10.395544 5.143719 13 6 0 -0.064916 9.168885 4.191185 14 6 0 -1.364987 8.318338 4.370710 15 6 0 -1.372411 7.102777 3.432559 16 6 0 -1.498523 7.858766 5.799100 17 6 0 -2.208932 7.236701 8.039760 18 6 0 -0.890528 7.008263 7.764950 19 6 0 2.997316 4.745842 11.270053 20 6 0 0.110090 6.430796 8.681516 21 6 0 -0.108077 6.400838 10.064238 22 6 0 0.832878 5.846096 10.916733 23 6 0 2.017500 5.318111 10.390651 24 6 0 2.251337 5.350693 9.011681 25 6 0 1.301006 5.904251 8.167969 26 6 0 0.060033 9.653237 2.749262 27 6 0 1.185288 9.327922 1.994028 28 6 0 1.309294 9.803239 0.698684 29 6 0 0.347725 10.603632 0.104555 30 6 0 -0.780536 10.934476 0.846692 31 6 0 -0.902828 10.458337 2.140728 32 1 0 4.040918 11.807733 5.988989 33 1 0 0.809267 12.516247 3.463393 34 1 0 0.910296 7.951764 5.318841 35 1 0 -2.220218 8.955216 4.134383 36 1 0 -2.757272 7.023201 8.945086 37 1 0 -1.011151 6.828675 10.485459 38 1 0 0.658480 5.828317 11.986342 39 1 0 3.170274 4.942122 8.607154 40 1 0 1.476056 5.926026 7.098855 41 1 0 1.959719 8.708928 2.426501 42 1 0 0.479571 10.958117 -0.910430 43 1 0 -1.564779 11.557489 0.433675 44 1 0 -0.944815 11.045871 4.897811 45 1 0 -0.212254 10.060394 6.175705 46 1 0 -0.492014 6.482630 3.613541 47 1 0 -2.267970 6.499888 3.599379 48 1 0 -1.364285 7.424925 2.388896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901247 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650502 4.243978 4.788981 0.000000 5 N 5.469845 3.870619 5.516629 2.841269 0.000000 6 N 5.987052 5.179760 6.102123 3.093878 1.352270 7 N 7.658801 5.284030 5.430430 4.457797 2.190518 8 N 2.553277 5.243192 7.423698 2.767273 4.371885 9 N 9.349256 12.644059 13.133936 8.985449 10.101538 10 C 7.263357 5.821073 6.005586 4.045663 2.083409 11 C 6.608059 3.979029 5.086380 3.773160 1.344490 12 C 4.096000 3.021586 5.801625 2.419242 1.447226 13 C 4.035464 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997900 5.891171 2.440962 3.846012 15 C 3.717987 3.810208 5.632241 2.952157 5.045051 16 C 1.733639 4.214200 7.179387 2.945302 4.277648 17 C 1.718209 6.316252 9.540536 4.987845 5.936252 18 C 2.539791 6.325466 8.793027 4.081115 5.338760 19 C 8.192152 11.532628 12.240034 7.956189 9.109955 20 C 3.986314 7.606280 9.485939 4.748462 6.030657 21 C 4.704674 8.678580 10.823491 6.058282 6.999704 22 C 6.078955 9.901284 11.615132 6.939422 7.898203 23 C 6.761057 10.172155 11.201845 6.741599 7.946463 24 C 6.292584 9.280160 9.915503 5.595444 7.107273 25 C 4.975565 7.967168 8.986404 4.466733 6.100788 26 C 5.264342 2.374255 3.622486 2.358093 2.978484 27 C 6.429134 3.622802 2.346781 2.645315 3.597950 28 C 7.599281 4.075309 1.344366 4.029623 4.598272 29 C 7.842115 3.614904 2.351110 4.943149 5.072230 30 C 6.921827 2.342384 3.607843 4.795044 4.651269 31 C 5.598002 1.354939 4.065016 3.684365 3.641941 32 H 8.062098 6.895958 6.635565 4.773069 3.124954 33 H 6.769683 3.354344 4.881474 4.250884 2.133452 34 H 4.132123 4.782634 5.735367 0.973936 3.229657 35 H 2.847947 2.274834 6.229785 3.357117 4.116273 36 H 2.454288 7.226791 10.619345 6.050444 6.861508 37 H 4.432636 8.681729 11.345429 6.559147 7.245956 38 H 6.777956 10.755503 12.654108 7.956344 8.736027 39 H 7.115137 9.726020 9.761216 5.784378 7.439489 40 H 4.914737 7.361737 7.994553 3.630758 5.624835 41 H 6.572047 4.511424 2.587428 2.246504 3.717456 42 H 8.876332 4.501173 2.595683 5.986468 6.034157 43 H 7.360529 2.554938 4.506250 5.764467 5.385191 44 H 4.132527 2.332606 6.142812 3.360191 2.075688 45 H 3.539647 3.866589 6.737624 2.711278 2.044941 46 H 4.209264 4.652933 5.517728 2.613231 5.167190 47 H 3.468043 4.386187 6.609969 3.937033 5.954484 48 H 4.613119 3.476626 4.914467 3.345844 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466368 6.425828 0.000000 9 N 9.122026 11.216221 7.624809 0.000000 10 C 1.319993 1.359449 5.751802 9.905722 0.000000 11 C 2.203584 1.321106 5.646318 11.277290 2.087858 12 C 2.437074 3.601743 3.345037 9.963153 3.473959 13 C 3.301824 4.374585 2.956521 9.969803 4.273084 14 C 4.629220 5.867732 2.474661 10.037617 5.725454 15 C 5.747605 6.877191 3.182660 10.375773 6.759776 16 C 4.751718 6.433624 1.302750 8.885383 6.010606 17 C 6.074950 8.066750 2.305095 7.760352 7.393151 18 C 5.271992 7.377842 1.379616 6.862357 6.578245 19 C 8.198961 10.349742 6.482548 1.159762 9.068022 20 C 5.635845 7.863796 2.463308 5.387724 6.864692 21 C 6.519927 8.772264 3.726309 4.831175 7.710890 22 C 7.227695 9.482963 4.871053 3.508569 8.311979 23 C 7.153170 9.366217 5.079816 2.595338 8.142044 24 C 6.354374 8.517885 4.247548 3.509688 7.340684 25 C 5.544724 7.727637 2.868410 4.832473 6.661608 26 C 3.999047 4.278351 4.421823 11.311958 4.595093 27 C 4.340768 4.331403 5.189454 11.487479 4.671006 28 C 5.404050 4.863818 6.540566 12.802510 5.484731 29 C 6.097733 5.325575 7.210185 13.886421 6.163816 30 C 5.860387 5.278618 6.682700 13.750795 6.106253 31 C 4.879464 4.774056 5.351747 12.528693 5.370850 32 H 2.099124 2.151191 6.384412 9.622173 1.080776 33 H 3.231719 2.148382 6.122017 12.215008 3.147493 34 H 3.256597 5.001652 1.932128 8.131682 4.376100 35 H 5.106175 6.103919 3.316629 10.931518 6.142486 36 H 6.946051 8.964577 3.347760 7.718093 8.253429 37 H 6.884548 9.092658 4.065610 5.634828 8.101448 38 H 8.045870 10.285403 5.828036 3.490536 9.100244 39 H 6.616703 8.665362 4.887765 3.492549 7.480101 40 H 5.157824 7.224729 2.525035 5.646187 6.244969 41 H 4.131901 4.405673 4.940073 10.687229 4.474637 42 H 7.034173 6.032921 8.284964 14.889198 6.972282 43 H 6.659112 5.958131 7.441034 14.659786 6.880369 44 H 3.261388 3.970533 4.038096 10.876905 4.124674 45 H 2.518836 4.195170 2.735936 9.114901 3.753243 46 H 5.642734 6.904560 3.002798 9.652494 6.638811 47 H 6.654694 7.874631 3.486481 10.575515 7.730460 48 H 6.076214 6.861446 4.185273 11.332501 6.939950 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344131 1.553577 0.000000 14 C 4.760925 2.549602 1.563919 0.000000 15 C 5.838097 3.921390 2.560050 1.535504 0.000000 16 C 5.441908 2.967712 2.521315 1.506431 2.487558 17 C 7.219191 4.774184 4.810578 3.917155 4.684443 18 C 6.664627 4.354531 4.256960 3.669096 4.360133 19 C 10.323176 8.892359 8.891060 8.910295 9.277714 20 C 7.366893 5.318027 5.262208 4.931705 5.495537 21 C 8.335839 6.337917 6.492819 6.137824 6.787520 22 C 9.205836 7.409747 7.555128 7.334372 7.902874 23 C 9.208406 7.603595 7.589354 7.528763 7.943021 24 C 8.340502 6.779594 6.571210 6.589638 6.879532 25 C 7.376912 5.594105 5.323381 5.230154 5.568459 26 C 3.218080 2.512291 1.526221 2.538057 3.003936 27 C 3.600991 3.567159 2.532943 3.629295 3.682725 28 C 4.234290 4.701994 3.806367 4.779173 4.685948 29 C 4.540721 5.063716 4.350783 5.133812 5.127422 30 C 4.237524 4.383098 3.849033 4.427693 4.660358 31 C 3.580637 3.107860 2.563037 3.125061 3.626171 32 H 3.131379 4.460436 5.201297 6.634645 7.614202 33 H 1.080494 2.855931 3.535352 4.813839 5.836637 34 H 4.362724 2.651997 1.924586 2.492036 3.080519 35 H 4.876562 2.751076 2.166612 1.092192 2.154730 36 H 8.143509 5.732265 5.869610 4.953863 5.684376 37 H 8.574759 6.486777 6.781580 6.303527 7.067464 38 H 10.033917 8.262179 8.511590 8.263926 8.883466 39 H 8.593274 7.243004 6.916123 7.065047 7.216707 40 H 6.843616 5.128174 4.620094 4.608412 4.789597 41 H 3.903623 3.806582 2.724852 3.871200 3.833402 42 H 5.364304 6.108246 5.433627 6.185570 6.095493 43 H 4.894716 5.066188 4.698288 5.102182 5.373525 44 H 2.736709 1.090445 2.190119 2.809593 4.228214 45 H 3.309676 1.090355 2.180554 2.760717 4.197418 46 H 6.018530 4.219277 2.780657 2.169151 1.091988 47 H 6.795580 4.715989 3.511014 2.171886 1.092396 48 H 5.800418 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613939 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717022 3.034925 2.503582 3.719741 1.400148 22 C 5.972976 4.411730 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939196 3.764730 2.454094 2.420861 25 C 4.155603 3.756531 2.486783 3.720525 1.399736 26 C 3.866618 6.243173 5.749485 10.262263 6.751168 27 C 4.882605 7.241878 6.556932 10.503501 7.366946 28 C 6.138327 8.535598 7.910956 11.839786 8.748548 29 C 6.585648 8.991117 8.552285 12.884191 9.541137 30 C 5.873827 8.213043 7.955472 12.697158 9.080794 31 C 4.527285 6.847147 6.598108 11.453746 7.747839 32 H 6.805571 8.010032 7.106905 8.879699 7.184188 33 H 5.698557 7.610930 7.192398 11.229902 8.046762 34 H 2.457989 4.200511 3.180662 7.074639 3.776408 35 H 2.119983 4.266777 4.328939 9.790775 5.699075 36 H 3.489964 1.079758 2.208547 6.611136 2.939759 37 H 4.822922 2.753654 2.729098 4.584931 2.160949 38 H 6.859836 5.077510 4.648855 2.674879 3.403760 39 H 6.179777 5.875618 4.633396 2.675719 3.403881 40 H 3.777959 4.022724 2.686195 4.594123 2.150692 41 H 4.904757 7.145193 6.286113 9.746337 6.909142 42 H 7.650924 10.058971 9.630199 13.903078 10.613133 43 H 6.517111 8.771355 8.654344 13.588170 9.854698 44 H 3.358058 5.097020 4.952344 9.789598 6.060377 45 H 2.577496 3.928697 3.507315 8.031076 4.422327 46 H 2.771909 4.807061 4.203486 8.591509 5.103880 47 H 2.697660 4.501484 4.416760 9.467796 5.611423 48 H 3.440310 5.716740 5.412948 10.250659 6.539048 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007199 9.044291 9.000879 7.907692 6.705020 27 C 8.681526 9.584465 9.342079 8.136477 7.060627 28 C 10.064735 10.967884 10.702904 9.477264 8.425699 29 C 10.819728 11.822551 11.684547 10.514466 9.381448 30 C 10.294135 11.397387 11.421896 10.345914 9.123435 31 C 8.937390 10.064974 10.149457 9.123967 7.869194 32 H 7.940801 8.373487 8.098397 7.350689 6.863393 33 H 9.044938 10.002188 10.062798 9.176505 8.129781 34 H 5.095218 5.981323 5.821107 4.711797 3.530225 35 H 6.793318 8.061532 8.386160 7.534947 6.162566 36 H 2.942460 4.261707 5.272138 5.280898 4.280839 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242457 9.030483 8.656135 7.397796 6.423751 42 H 11.897793 12.889507 12.723574 11.533892 10.422747 43 H 11.020925 12.176341 12.284297 11.254744 9.999557 44 H 6.997745 8.150170 8.470764 7.718444 6.494144 45 H 5.340776 6.428838 6.725089 6.024394 4.851040 46 H 6.462630 7.449639 7.320040 6.160127 4.928717 47 H 6.816843 7.974106 8.116849 7.144074 5.827897 48 H 7.844596 8.946744 8.938860 7.825372 6.543234 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566428 5.501254 6.282284 7.050964 7.102972 33 H 3.044366 3.530700 3.905644 3.892674 3.446244 34 H 3.196982 3.608852 4.993297 5.876875 5.635211 35 H 2.757778 4.039493 4.998062 5.054811 4.098666 36 H 7.296748 8.317014 9.605661 10.030727 9.208124 37 H 8.305079 9.120032 10.488731 11.129241 10.479342 38 H 10.015577 10.600523 11.984773 12.809256 12.338372 39 H 8.135299 8.179782 9.467714 10.597814 10.570808 40 H 5.900524 6.141392 7.484837 8.489603 8.322639 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750530 3.990068 4.925222 4.984128 4.055978 45 H 3.461276 4.469459 5.690255 6.121074 5.430041 46 H 3.332339 3.678567 4.771536 5.477299 5.249537 47 H 4.010723 4.743407 5.667713 5.991357 5.427275 48 H 2.669067 3.205875 3.957425 4.272395 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408635 0.000000 33 H 2.985918 4.162235 0.000000 34 H 4.435170 5.011824 4.928225 0.000000 35 H 2.823039 7.125885 4.723235 3.494278 0.000000 36 H 7.844643 8.823018 8.540651 5.240510 5.211907 37 H 9.100589 8.398372 9.218016 5.625587 6.805894 38 H 10.991400 9.119350 10.834750 7.002000 8.928474 39 H 9.425150 7.399285 9.455158 4.997844 8.072670 40 H 7.126286 6.511896 7.555939 2.755385 5.623747 41 H 3.366938 5.159971 4.110276 3.168631 4.522101 42 H 3.386794 7.810699 4.654761 6.930188 6.062229 43 H 2.135497 7.896074 3.966674 6.556837 4.571287 44 H 2.819303 5.160294 2.701178 3.632107 2.565212 45 H 4.112942 4.601905 3.798863 2.537845 3.069256 46 H 4.259600 7.385590 6.174174 2.651957 3.061315 47 H 4.434026 8.584026 6.759028 3.894338 2.513393 48 H 3.078330 7.834915 5.639187 3.746446 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726981 2.457851 0.000000 39 H 6.291335 4.956958 4.302715 0.000000 40 H 4.746940 4.297682 4.956361 2.472530 0.000000 41 H 8.220927 8.792510 10.068849 7.338580 5.459796 42 H 11.094680 12.212324 13.880691 11.576549 9.511234 43 H 9.717301 11.122345 13.085504 11.532111 9.240384 44 H 5.987263 7.000783 8.946547 8.243115 6.076021 45 H 4.834370 5.445753 7.241005 6.599254 4.560219 46 H 5.817988 6.900182 8.476765 6.381354 4.041103 47 H 5.393502 7.007553 8.908213 7.555061 5.156877 48 H 6.714569 8.126165 9.937389 8.086611 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472694 5.980990 4.535925 0.000000 45 H 4.538773 7.176200 6.086176 1.772237 0.000000 46 H 3.518020 6.437413 6.084125 4.762095 4.409461 47 H 4.912113 6.911090 6.007952 4.909442 4.851868 48 H 3.563577 5.173858 4.576153 4.425139 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5117372239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4692827258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1619 1401. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 2 cycles NFock= 2 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 0.000000118 0.000001673 0.000001116 2 9 0.000000361 0.000001741 0.000001184 3 9 -0.000001289 -0.000000183 -0.000000524 4 8 -0.000000281 -0.000000260 -0.000000358 5 7 0.000001226 -0.000000199 0.000000186 6 7 0.000001676 -0.000001122 0.000000009 7 7 0.000001750 -0.000001110 -0.000000102 8 7 -0.000000154 0.000000143 0.000000078 9 7 -0.000000466 -0.000002919 -0.000002160 10 6 0.000001676 -0.000001547 -0.000000363 11 6 0.000001842 -0.000000423 0.000000054 12 6 0.000000840 0.000000203 0.000000396 13 6 -0.000000131 0.000000478 0.000000271 14 6 -0.000000548 0.000001059 0.000000516 15 6 -0.000001529 0.000001305 0.000000351 16 6 -0.000000303 0.000000935 0.000000418 17 6 0.000000189 0.000001018 0.000000555 18 6 -0.000000120 0.000000303 0.000000302 19 6 0.000000307 -0.000002715 -0.000001164 20 6 -0.000000142 -0.000000398 -0.000000295 21 6 0.000000405 -0.000000567 -0.000000304 22 6 0.000000186 -0.000001087 -0.000000536 23 6 -0.000000134 -0.000001735 -0.000001145 24 6 -0.000000556 -0.000001715 -0.000001445 25 6 -0.000000550 -0.000000989 -0.000000724 26 6 -0.000000293 0.000000597 0.000000286 27 6 -0.000000647 0.000000127 -0.000000202 28 6 -0.000000980 0.000000309 -0.000000116 29 6 -0.000000665 0.000000863 0.000000400 30 6 -0.000000182 0.000001394 0.000000688 31 6 -0.000000057 0.000001319 0.000000813 32 1 0.000001942 -0.000002146 -0.000000710 33 1 0.000001579 0.000000043 0.000000573 34 1 -0.000000424 -0.000000313 -0.000000318 35 1 -0.000000180 0.000001634 0.000000941 36 1 0.000000347 0.000001148 0.000000787 37 1 0.000000817 -0.000000092 0.000000190 38 1 0.000000758 -0.000001265 -0.000000570 39 1 -0.000000919 -0.000002152 -0.000001560 40 1 -0.000000879 -0.000000944 -0.000000840 41 1 -0.000000921 -0.000000364 -0.000000476 42 1 -0.000000823 0.000000998 0.000000378 43 1 -0.000000029 0.000001905 0.000001173 44 1 0.000001180 0.000000867 0.000000852 45 1 0.000001087 0.000000147 0.000000526 46 1 -0.000001726 0.000000775 -0.000000045 47 1 -0.000001714 0.000001781 0.000000530 48 1 -0.000001645 0.000001478 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002919 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000448 RMS 0.000000097 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 48 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= 1.32D-10 DEPred=-1.10D-11 R=-1.19D+01 Trust test=-1.19D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00037 0.00136 0.00239 0.00280 Eigenvalues --- 0.00494 0.00680 0.00740 0.00812 0.01089 Eigenvalues --- 0.01239 0.01341 0.01617 0.01701 0.01765 Eigenvalues --- 0.01903 0.01961 0.02044 0.02076 0.02126 Eigenvalues --- 0.02160 0.02168 0.02205 0.02228 0.02242 Eigenvalues --- 0.02308 0.02352 0.02371 0.02451 0.02644 Eigenvalues --- 0.03122 0.03292 0.03414 0.03618 0.03945 Eigenvalues --- 0.04138 0.04379 0.04481 0.04837 0.05021 Eigenvalues --- 0.05362 0.05550 0.06051 0.06101 0.06568 Eigenvalues --- 0.07613 0.08212 0.08540 0.08718 0.10573 Eigenvalues --- 0.11028 0.11589 0.12396 0.12724 0.13557 Eigenvalues --- 0.14151 0.14595 0.15058 0.15134 0.15582 Eigenvalues --- 0.15751 0.15897 0.15921 0.15977 0.16399 Eigenvalues --- 0.17526 0.17681 0.18194 0.18702 0.19598 Eigenvalues --- 0.20274 0.20634 0.21403 0.21635 0.21956 Eigenvalues --- 0.22096 0.22389 0.23076 0.23663 0.24127 Eigenvalues --- 0.24587 0.24836 0.25436 0.26390 0.26569 Eigenvalues --- 0.27789 0.28714 0.29608 0.29902 0.30450 Eigenvalues --- 0.31927 0.32724 0.33081 0.33379 0.33760 Eigenvalues --- 0.33996 0.34471 0.34743 0.34848 0.35061 Eigenvalues --- 0.35294 0.35372 0.35394 0.35524 0.35547 Eigenvalues --- 0.35652 0.35936 0.35950 0.36356 0.36525 Eigenvalues --- 0.36973 0.37239 0.38335 0.38821 0.40002 Eigenvalues --- 0.40912 0.42399 0.42927 0.43582 0.44119 Eigenvalues --- 0.44517 0.45026 0.46116 0.46336 0.47149 Eigenvalues --- 0.47669 0.48078 0.49189 0.49527 0.50361 Eigenvalues --- 0.51471 0.52665 0.53778 0.54107 0.58371 Eigenvalues --- 0.59447 0.63230 1.23099 Eigenvalue 1 is 2.93D-11 Eigenvector: D13 D17 D18 D19 D9 1 0.31109 -0.26490 -0.26037 -0.25074 -0.19030 D12 D54 D51 D55 D60 1 0.17893 0.16989 0.16019 0.15994 0.15888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-5.18603125D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29966 0.25500 0.66462 -0.00072 -0.21856 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 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A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 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0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 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0.00001 0.00001 2.04273 D51 -1.06641 0.00000 0.00000 0.00000 0.00000 -1.06640 D52 -2.13162 0.00000 0.00000 0.00001 0.00001 -2.13161 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10287 0.00000 0.00000 0.00000 0.00000 3.10287 D56 -1.08934 0.00000 0.00000 0.00000 0.00000 -1.08934 D57 -1.13242 0.00000 0.00000 0.00000 0.00000 -1.13242 D58 0.96432 0.00000 0.00000 0.00000 0.00000 0.96432 D59 3.05530 0.00000 0.00000 0.00000 0.00000 3.05530 D60 3.08407 0.00000 0.00000 0.00000 0.00000 3.08407 D61 -1.10238 0.00000 0.00000 0.00000 0.00000 -1.10238 D62 0.98860 0.00000 0.00000 0.00000 0.00000 0.98860 D63 2.36914 0.00000 -0.00001 0.00001 0.00001 2.36914 D64 -0.78764 0.00000 0.00000 0.00001 0.00001 -0.78763 D65 -1.76539 0.00000 -0.00001 0.00001 0.00001 -1.76538 D66 1.36102 0.00000 0.00000 0.00001 0.00001 1.36103 D67 0.30912 0.00000 -0.00001 0.00002 0.00001 0.30913 D68 -2.84765 0.00000 0.00000 0.00001 0.00001 -2.84764 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02657 0.00000 0.00000 0.00000 0.00000 -0.02657 D73 2.83220 0.00000 0.00000 -0.00002 -0.00002 2.83218 D74 -0.30738 0.00000 0.00000 -0.00002 -0.00002 -0.30740 D75 -0.32079 0.00000 0.00000 -0.00002 -0.00002 -0.32081 D76 2.82281 0.00000 0.00000 -0.00002 -0.00002 2.82279 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00001 0.00001 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.914189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.927615 6.675682 2 9 0 -2.010699 10.811521 2.836256 3 9 0 2.407146 9.474640 -0.004202 4 8 0 1.072927 8.393801 4.466363 5 7 0 1.118803 11.166257 5.086179 6 7 0 2.148009 10.902791 5.922814 7 7 0 2.708335 12.540760 4.467711 8 7 0 -0.510847 7.358521 6.485684 9 7 0 3.788352 4.283106 11.980810 10 6 0 3.072193 11.751563 5.513119 11 6 0 1.473293 12.138022 4.227305 12 6 0 -0.104777 10.395538 5.143720 13 6 0 -0.064921 9.168881 4.191179 14 6 0 -1.364992 8.318332 4.370701 15 6 0 -1.372415 7.102775 3.432544 16 6 0 -1.498529 7.858756 5.799090 17 6 0 -2.208936 7.236684 8.039747 18 6 0 -0.890530 7.008259 7.764942 19 6 0 2.997326 4.745872 11.270055 20 6 0 0.110092 6.430803 8.681511 21 6 0 -0.108067 6.400868 10.064234 22 6 0 0.832892 5.846135 10.916732 23 6 0 2.017509 5.318137 10.390651 24 6 0 2.251338 5.350698 9.011678 25 6 0 1.301005 5.904248 8.167964 26 6 0 0.060028 9.653241 2.749259 27 6 0 1.185281 9.327925 1.994022 28 6 0 1.309286 9.803245 0.698678 29 6 0 0.347717 10.603642 0.104554 30 6 0 -0.780541 10.934488 0.846694 31 6 0 -0.902832 10.458348 2.140729 32 1 0 4.040914 11.807690 5.989046 33 1 0 0.809304 12.516234 3.463408 34 1 0 0.910289 7.951759 5.318830 35 1 0 -2.220223 8.955211 4.134378 36 1 0 -2.757275 7.023179 8.945073 37 1 0 -1.011136 6.828715 10.485454 38 1 0 0.658502 5.828374 11.986343 39 1 0 3.170272 4.942118 8.607151 40 1 0 1.476049 5.926007 7.098848 41 1 0 1.959710 8.708927 2.426493 42 1 0 0.479560 10.958128 -0.910432 43 1 0 -1.564784 11.557503 0.433678 44 1 0 -0.944814 11.045872 4.897809 45 1 0 -0.212272 10.060384 6.175704 46 1 0 -0.492015 6.482629 3.613525 47 1 0 -2.267971 6.499883 3.599360 48 1 0 -1.364288 7.424928 2.388883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727642 5.419668 0.000000 4 O 4.650504 4.243980 4.788978 0.000000 5 N 5.469847 3.870630 5.516646 2.841266 0.000000 6 N 5.987042 5.179770 6.102155 3.093878 1.352271 7 N 7.658803 5.284051 5.430453 4.457783 2.190518 8 N 2.553276 5.243195 7.423697 2.767274 4.371869 9 N 9.349255 12.644052 13.133936 8.985447 10.101495 10 C 7.263349 5.821088 6.005623 4.045656 2.083409 11 C 6.608068 3.979048 5.086388 3.773146 1.344490 12 C 4.096005 3.021584 5.801630 2.419245 1.447228 13 C 4.035466 2.884464 4.879122 1.403985 2.488321 14 C 2.848650 2.997907 5.891168 2.440962 3.846015 15 C 3.717985 3.810218 5.632233 2.952156 5.045054 16 C 1.733638 4.214205 7.179385 2.945304 4.277644 17 C 1.718208 6.316255 9.540533 4.987847 5.936241 18 C 2.539790 6.325467 8.793026 4.081116 5.338740 19 C 8.192151 11.532622 12.240034 7.956187 9.109913 20 C 3.986313 7.606277 9.485938 4.748461 6.030625 21 C 4.704674 8.678568 10.823483 6.058274 6.999656 22 C 6.078955 9.901271 11.615125 6.939415 7.898152 23 C 6.761056 10.172149 11.201844 6.741597 7.946421 24 C 6.292583 9.280161 9.915506 5.595446 7.107244 25 C 4.975564 7.967171 8.986409 4.466737 6.100766 26 C 5.264344 2.374255 3.622486 2.358093 2.978493 27 C 6.429134 3.622803 2.346781 2.645313 3.597961 28 C 7.599280 4.075310 1.344366 4.029621 4.598288 29 C 7.842115 3.614904 2.351111 4.943147 5.072248 30 C 6.921830 2.342384 3.607843 4.795044 4.651286 31 C 5.598006 1.354938 4.065018 3.684366 3.641953 32 H 8.062085 6.895974 6.635612 4.773065 3.124954 33 H 6.769700 3.354367 4.881466 4.250867 2.133451 34 H 4.132121 4.782633 5.735365 0.973936 3.229645 35 H 2.847946 2.274842 6.229783 3.357117 4.116278 36 H 2.454289 7.226795 10.619343 6.050446 6.861497 37 H 4.432637 8.681711 11.345416 6.559136 7.245902 38 H 6.777957 10.755486 12.654098 7.956334 8.735968 39 H 7.115135 9.726026 9.761225 5.784384 7.439468 40 H 4.914734 7.361749 7.994565 3.630770 5.624828 41 H 6.572043 4.511424 2.587430 2.246500 3.717462 42 H 8.876331 4.501172 2.595684 5.986466 6.034177 43 H 7.360534 2.554938 4.506250 5.764467 5.385210 44 H 4.132544 2.332602 6.142810 3.360194 2.075691 45 H 3.539644 3.866583 6.737633 2.711288 2.044941 46 H 4.209261 4.652940 5.517718 2.613227 5.167188 47 H 3.468041 4.386199 6.609959 3.937032 5.954488 48 H 4.613117 3.476637 4.914457 3.345842 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466340 6.425804 0.000000 9 N 9.121966 11.216147 7.624808 0.000000 10 C 1.319993 1.359450 5.751773 9.905643 0.000000 11 C 2.203585 1.321106 5.646302 11.277236 2.087858 12 C 2.437075 3.601745 3.345031 9.963136 3.473960 13 C 3.301827 4.374584 2.956519 9.969797 4.273086 14 C 4.629218 5.867734 2.474662 10.037617 5.725453 15 C 5.747604 6.877192 3.182667 10.375784 6.759776 16 C 4.751704 6.433617 1.302752 8.885384 6.010593 17 C 6.074925 8.066735 2.305094 7.760352 7.393126 18 C 5.271957 7.377814 1.379617 6.862357 6.578208 19 C 8.198901 10.349670 6.482547 1.159762 9.067945 20 C 5.635796 7.863750 2.463307 5.387724 6.864637 21 C 6.519858 8.772199 3.726306 4.831176 7.710814 22 C 7.227622 9.482889 4.871051 3.508570 8.311895 23 C 7.153108 9.366149 5.079815 2.595338 8.141968 24 C 6.354329 8.517833 4.247548 3.509688 7.340626 25 C 5.544687 7.727597 2.868411 4.832473 6.661562 26 C 3.999061 4.278361 4.421823 11.311954 4.595108 27 C 4.340790 4.331413 5.189454 11.487476 4.671028 28 C 5.404077 4.863840 6.540566 12.802508 5.484763 29 C 6.097761 5.325606 7.210184 13.886417 6.163852 30 C 5.860410 5.278649 6.682701 13.750790 6.106284 31 C 4.879480 4.774077 5.351749 12.528687 5.370870 32 H 2.099123 2.151191 6.384378 9.622078 1.080776 33 H 3.231719 2.148382 6.122006 12.214961 3.147492 34 H 3.256584 5.001630 1.932126 8.131681 4.376082 35 H 5.106175 6.103929 3.316629 10.931516 6.142490 36 H 6.946024 8.964562 3.347758 7.718091 8.253401 37 H 6.884474 9.092588 4.065605 5.634830 8.101366 38 H 8.045789 10.285318 5.828033 3.490537 9.100149 39 H 6.616669 8.665317 4.887767 3.492548 7.480054 40 H 5.157806 7.224706 2.525039 5.646186 6.244944 41 H 4.131919 4.405673 4.940069 10.687226 4.474652 42 H 7.034204 6.032958 8.284963 14.889195 6.972323 43 H 6.659136 5.958168 7.441036 14.659781 6.880403 44 H 3.261389 3.970537 4.038098 10.876892 4.124676 45 H 2.518835 4.195170 2.735928 9.114888 3.753241 46 H 5.642728 6.904552 3.002806 9.652508 6.638804 47 H 6.654692 7.874634 3.486490 10.575531 7.730458 48 H 6.076219 6.861452 4.185278 11.332511 6.939956 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344130 1.553579 0.000000 14 C 4.760930 2.549605 1.563920 0.000000 15 C 5.838100 3.921392 2.560051 1.535505 0.000000 16 C 5.441907 2.967712 2.521316 1.506432 2.487560 17 C 7.219185 4.774182 4.810578 3.917155 4.684445 18 C 6.664608 4.354523 4.256959 3.669098 4.360140 19 C 10.323123 8.892342 8.891054 8.910296 9.277726 20 C 7.366860 5.318012 5.262203 4.931706 5.495547 21 C 8.335789 6.337891 6.492806 6.137821 6.787530 22 C 9.205781 7.409721 7.555116 7.334370 7.902886 23 C 9.208357 7.603576 7.589347 7.528764 7.943033 24 C 8.340464 6.779586 6.571209 6.589641 6.879542 25 C 7.376884 5.594100 5.323382 5.230157 5.568468 26 C 3.218085 2.512292 1.526222 2.538059 3.003939 27 C 3.600993 3.567162 2.532943 3.629294 3.682723 28 C 4.234299 4.701997 3.806367 4.779172 4.685945 29 C 4.540740 5.063719 4.350783 5.133812 5.127420 30 C 4.237546 4.383100 3.849035 4.427695 4.660361 31 C 3.580653 3.107860 2.563038 3.125065 3.626177 32 H 3.131378 4.460437 5.201300 6.634642 7.614201 33 H 1.080493 2.855932 3.535349 4.813847 5.836642 34 H 4.362705 2.651995 1.924582 2.492033 3.080517 35 H 4.876575 2.751077 2.166612 1.092192 2.154732 36 H 8.143504 5.732263 5.869609 4.953862 5.684378 37 H 8.574705 6.486743 6.781563 6.303521 7.067473 38 H 10.033853 8.262146 8.511574 8.263923 8.883479 39 H 8.593243 7.243002 6.916126 7.065051 7.216716 40 H 6.843603 5.128181 4.620104 4.608418 4.789605 41 H 3.903615 3.806584 2.724850 3.871196 3.833395 42 H 5.364326 6.108249 5.433627 6.185569 6.095490 43 H 4.894744 5.066190 4.698289 5.102186 5.373528 44 H 2.736715 1.090444 2.190121 2.809602 4.228222 45 H 3.309678 1.090355 2.180557 2.760714 4.197417 46 H 6.018524 4.219278 2.780656 2.169150 1.091988 47 H 6.795586 4.715993 3.511016 2.171888 1.092396 48 H 5.800424 4.242643 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735258 6.613939 5.702599 0.000000 20 C 3.596535 2.537557 1.474720 4.227963 0.000000 21 C 4.717020 3.034928 2.503581 3.719742 1.400147 22 C 5.972975 4.411733 3.775513 2.453608 2.420845 23 C 6.316621 5.202923 4.267031 1.435576 2.792387 24 C 5.538283 4.939194 3.764730 2.454095 2.420862 25 C 4.155605 3.756528 2.486783 3.720526 1.399737 26 C 3.866620 6.243173 5.749484 10.262259 6.751166 27 C 4.882605 7.241877 6.556932 10.503499 7.366944 28 C 6.138327 8.535597 7.910956 11.839785 8.748546 29 C 6.585648 8.991116 8.552285 12.884188 9.541134 30 C 5.873828 8.213044 7.955472 12.697154 9.080792 31 C 4.527288 6.847148 6.598108 11.453742 7.747836 32 H 6.805556 8.009999 7.106862 8.879606 7.184124 33 H 5.698561 7.610933 7.192386 11.229857 8.046737 34 H 2.457988 4.200510 3.180661 7.074639 3.776407 35 H 2.119982 4.266775 4.328938 9.790773 5.699073 36 H 3.489963 1.079757 2.208544 6.611134 2.939756 37 H 4.822919 2.753660 2.729097 4.584932 2.160948 38 H 6.859835 5.077514 4.648855 2.674879 3.403761 39 H 6.179780 5.875615 4.633397 2.675721 3.403882 40 H 3.777963 4.022720 2.686195 4.594123 2.150692 41 H 4.904754 7.145189 6.286110 9.746335 6.909138 42 H 7.650923 10.058969 9.630198 13.903076 10.613131 43 H 6.517113 8.771357 8.654344 13.588165 9.854695 44 H 3.358067 5.097028 4.952345 9.789586 6.060371 45 H 2.577491 3.928690 3.507303 8.031062 4.422312 46 H 2.771911 4.807063 4.203494 8.591524 5.103891 47 H 2.697664 4.501489 4.416771 9.467813 5.611437 48 H 3.440311 5.716742 5.412954 10.250670 6.539056 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399594 0.000000 24 C 2.788822 2.426249 1.399037 0.000000 25 C 2.414116 2.788949 2.407746 1.386147 0.000000 26 C 8.007188 9.044280 9.000874 7.907693 6.705024 27 C 8.681517 9.584456 9.342075 8.136480 7.060631 28 C 10.064726 10.967876 10.702902 9.477267 8.425703 29 C 10.819717 11.822540 11.684543 10.514468 9.381452 30 C 10.294124 11.397376 11.421891 10.345916 9.123440 31 C 8.937378 10.064963 10.149451 9.123969 7.869198 32 H 7.940713 8.373389 8.098308 7.350621 6.863338 33 H 9.044898 10.002141 10.062756 9.176474 8.129759 34 H 5.095211 5.981318 5.821106 4.711800 3.530230 35 H 6.793311 8.061526 8.386157 7.534947 6.162568 36 H 2.942464 4.261710 5.272137 5.280893 4.280834 37 H 1.084442 2.133519 3.385783 3.873021 3.401676 38 H 2.147063 1.083879 2.157192 3.407923 3.872801 39 H 3.872796 3.408043 2.156646 1.083982 2.147729 40 H 3.395354 3.872502 3.390966 2.142655 1.083569 41 H 8.242447 9.030474 8.656131 7.397798 6.423753 42 H 11.897782 12.889497 12.723570 11.533894 10.422751 43 H 11.020913 12.176330 12.284292 11.254746 9.999561 44 H 6.997726 8.150150 8.470751 7.718440 6.494145 45 H 5.340747 6.428811 6.725073 6.024389 4.851038 46 H 6.462643 7.449654 7.320054 6.160139 4.928728 47 H 6.816861 7.974126 8.116865 7.144086 5.827908 48 H 7.844604 8.946754 8.938871 7.825381 6.543243 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380966 1.390395 0.000000 31 C 1.394849 2.378990 2.720687 2.393949 1.384266 32 H 5.566446 5.501281 6.282323 7.051005 7.103006 33 H 3.044363 3.530689 3.905639 3.892681 3.446261 34 H 3.196980 3.608850 4.993295 5.876873 5.635209 35 H 2.757779 4.039492 4.998062 5.054811 4.098669 36 H 7.296749 8.317013 9.605660 10.030726 9.208125 37 H 8.305063 9.120018 10.488716 11.129225 10.479325 38 H 10.015563 10.600511 11.984761 12.809241 12.338356 39 H 8.135306 8.179790 9.467722 10.597821 10.570815 40 H 5.900536 6.141404 7.484849 8.489614 8.322651 41 H 2.145856 1.081633 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162384 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750526 3.990065 4.925219 4.984124 4.055974 45 H 3.461278 4.469465 5.690261 6.121077 5.430041 46 H 3.332340 3.678563 4.771531 5.477296 5.249539 47 H 4.010726 4.743404 5.667709 5.991355 5.427278 48 H 2.669069 3.205872 3.957421 4.272393 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408658 0.000000 33 H 2.985931 4.162234 0.000000 34 H 4.435168 5.011807 4.928207 0.000000 35 H 2.823043 7.125887 4.723252 3.494274 0.000000 36 H 7.844644 8.822982 8.540655 5.240509 5.211906 37 H 9.100572 8.398279 9.217972 5.625577 6.805883 38 H 10.991384 9.119238 10.834696 7.001992 8.928467 39 H 9.425157 7.399228 9.455131 4.997851 8.072673 40 H 7.126299 6.511865 7.555929 2.755398 5.623752 41 H 3.366939 5.159992 4.110256 3.168627 4.522098 42 H 3.386794 7.810748 4.654771 6.930186 6.062228 43 H 2.135497 7.896110 3.966701 6.556835 4.571291 44 H 2.819297 5.160295 2.701184 3.632107 2.565221 45 H 4.112940 4.601903 3.798864 2.537849 3.069248 46 H 4.259606 7.385582 6.174169 2.651955 3.061316 47 H 4.434034 8.584023 6.759037 3.894337 2.513397 48 H 3.078337 7.834921 5.639193 3.746444 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291328 4.956959 4.302717 0.000000 40 H 4.746931 4.297682 4.956361 2.472530 0.000000 41 H 8.220923 8.792496 10.068836 7.338586 5.459806 42 H 11.094679 12.212307 13.880677 11.576557 9.511246 43 H 9.717303 11.122328 13.085488 11.532118 9.240396 44 H 5.987272 7.000757 8.946520 8.243116 6.076032 45 H 4.834362 5.445715 7.240972 6.599256 4.560230 46 H 5.817990 6.900194 8.476781 6.381365 4.041112 47 H 5.393506 7.007572 8.908235 7.555070 5.156883 48 H 6.714570 8.126171 9.937399 8.086621 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518973 0.000000 44 H 4.472691 5.980986 4.535922 0.000000 45 H 4.538780 7.176204 6.086175 1.772236 0.000000 46 H 3.518012 6.437409 6.084128 4.762100 4.409462 47 H 4.912106 6.911085 6.007956 4.909453 4.851868 48 H 3.563570 5.173853 4.576156 4.425145 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729803 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118445800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4693901118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000022 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3666 3557. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2250 204. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 4 cycles NFock= 4 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 -0.000000606 0.000001777 0.000001185 2 9 0.000000169 0.000001785 0.000001430 3 9 -0.000001186 -0.000000046 -0.000000582 4 8 -0.000001072 -0.000000016 0.000000376 5 7 0.000000534 -0.000001149 -0.000000167 6 7 0.000000755 -0.000000715 -0.000000180 7 7 0.000002159 -0.000001097 0.000000258 8 7 -0.000001265 0.000001279 -0.000000705 9 7 0.000000638 -0.000003486 -0.000001170 10 6 0.000002208 -0.000001414 -0.000000865 11 6 0.000001381 -0.000000776 0.000000975 12 6 0.000002289 -0.000000222 0.000000559 13 6 -0.000000380 0.000001225 0.000000091 14 6 -0.000000380 0.000001370 0.000000497 15 6 -0.000001022 0.000001600 0.000000517 16 6 0.000001643 -0.000000142 0.000001086 17 6 -0.000000266 0.000001179 0.000001212 18 6 0.000000565 0.000000126 -0.000000995 19 6 -0.000001106 -0.000001794 -0.000002487 20 6 0.000000319 -0.000000686 -0.000000265 21 6 0.000000684 -0.000000849 0.000000043 22 6 0.000001135 -0.000001400 -0.000001253 23 6 -0.000000443 -0.000001712 -0.000001558 24 6 -0.000000901 -0.000001652 -0.000000132 25 6 -0.000000662 -0.000000854 -0.000000597 26 6 -0.000000611 0.000000770 0.000000098 27 6 -0.000001048 0.000000291 0.000000181 28 6 -0.000001131 0.000000044 -0.000000052 29 6 -0.000000480 0.000000892 0.000000202 30 6 -0.000000401 0.000001330 0.000001206 31 6 0.000000822 0.000000514 0.000000577 32 1 0.000002077 -0.000002222 -0.000000696 33 1 0.000001329 0.000000249 0.000000121 34 1 0.000000159 -0.000000525 -0.000000242 35 1 -0.000000211 0.000001603 0.000000646 36 1 0.000000057 0.000001118 0.000000936 37 1 0.000000609 -0.000000050 0.000000201 38 1 0.000000602 -0.000001361 -0.000000572 39 1 -0.000001022 -0.000002061 -0.000001496 40 1 -0.000000945 -0.000000898 -0.000000972 41 1 -0.000001026 -0.000000287 -0.000000781 42 1 -0.000000684 0.000001030 0.000000276 43 1 -0.000000022 0.000002029 0.000001177 44 1 0.000001115 0.000001015 0.000000622 45 1 0.000001160 0.000000091 0.000000352 46 1 -0.000001953 0.000000836 -0.000000116 47 1 -0.000001942 0.000001747 0.000000693 48 1 -0.000001643 0.000001514 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001591 RMS 0.000000258 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 49 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 5.37D-11 DEPred=-8.91D-12 R=-6.02D+00 Trust test=-6.02D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00165 0.00308 0.00357 0.00586 Eigenvalues --- 0.00624 0.00759 0.00846 0.01123 0.01241 Eigenvalues --- 0.01331 0.01520 0.01654 0.01783 0.01871 Eigenvalues --- 0.01964 0.02035 0.02076 0.02125 0.02136 Eigenvalues --- 0.02155 0.02185 0.02222 0.02254 0.02261 Eigenvalues --- 0.02287 0.02420 0.02439 0.02487 0.02586 Eigenvalues --- 0.02845 0.03348 0.03477 0.04118 0.04236 Eigenvalues --- 0.04481 0.04667 0.04942 0.05116 0.05276 Eigenvalues --- 0.05575 0.05829 0.06202 0.06867 0.07064 Eigenvalues --- 0.07981 0.08185 0.08788 0.08843 0.10438 Eigenvalues --- 0.11087 0.11968 0.12080 0.13112 0.13898 Eigenvalues --- 0.14133 0.14778 0.14852 0.15266 0.15466 Eigenvalues --- 0.15699 0.15918 0.15955 0.16283 0.17117 Eigenvalues --- 0.17318 0.17535 0.18278 0.18599 0.18935 Eigenvalues --- 0.19976 0.20938 0.21433 0.21955 0.22204 Eigenvalues --- 0.22434 0.22679 0.23161 0.23725 0.24078 Eigenvalues --- 0.24194 0.24782 0.25802 0.26704 0.27562 Eigenvalues --- 0.27744 0.28206 0.29116 0.29866 0.30277 Eigenvalues --- 0.31044 0.32451 0.33323 0.33550 0.33750 Eigenvalues --- 0.33888 0.34348 0.34612 0.34904 0.35050 Eigenvalues --- 0.35314 0.35341 0.35378 0.35500 0.35607 Eigenvalues --- 0.35669 0.35859 0.36168 0.36270 0.37062 Eigenvalues --- 0.37255 0.38386 0.38555 0.38720 0.39510 Eigenvalues --- 0.42183 0.42404 0.42474 0.43027 0.43823 Eigenvalues --- 0.44242 0.44791 0.45509 0.46419 0.46867 Eigenvalues --- 0.48030 0.48284 0.48747 0.49607 0.50289 Eigenvalues --- 0.51076 0.52167 0.53352 0.53734 0.58534 Eigenvalues --- 0.60832 0.64371 1.30098 Eigenvalue 1 is 1.70D-09 Eigenvector: D54 D60 D57 D56 D62 1 0.24576 0.24527 0.23807 0.22441 0.22392 D55 D61 D59 D13 D58 1 0.21907 0.21858 0.21673 0.21227 0.21139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-2.87669245D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08022 0.19808 0.23312 0.48812 0.00045 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 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0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.633378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992623 7.927645 6.675698 2 9 0 -2.010697 10.811509 2.836251 3 9 0 2.407160 9.474640 -0.004193 4 8 0 1.072932 8.393808 4.466375 5 7 0 1.118798 11.166275 5.086162 6 7 0 2.148015 10.902822 5.922787 7 7 0 2.708309 12.540793 4.467674 8 7 0 -0.510845 7.358524 6.485692 9 7 0 3.788338 4.283063 11.980805 10 6 0 3.072188 11.751601 5.513078 11 6 0 1.473268 12.138043 4.227283 12 6 0 -0.104773 10.395545 5.143718 13 6 0 -0.064916 9.168885 4.191185 14 6 0 -1.364986 8.318337 4.370710 15 6 0 -1.372407 7.102775 3.432560 16 6 0 -1.498522 7.858767 5.799100 17 6 0 -2.208929 7.236709 8.039762 18 6 0 -0.890527 7.008266 7.764950 19 6 0 2.997314 4.745836 11.270051 20 6 0 0.110091 6.430797 8.681517 21 6 0 -0.108075 6.400841 10.064239 22 6 0 0.832880 5.846097 10.916733 23 6 0 2.017500 5.318108 10.390650 24 6 0 2.251334 5.350688 9.011680 25 6 0 1.301005 5.904249 8.167968 26 6 0 0.060033 9.653237 2.749261 27 6 0 1.185289 9.327923 1.994028 28 6 0 1.309294 9.803240 0.698683 29 6 0 0.347725 10.603631 0.104555 30 6 0 -0.780537 10.934474 0.846691 31 6 0 -0.902828 10.458336 2.140727 32 1 0 4.040913 11.807737 5.988993 33 1 0 0.809267 12.516246 3.463391 34 1 0 0.910297 7.951764 5.318840 35 1 0 -2.220218 8.955213 4.134381 36 1 0 -2.757269 7.023212 8.945090 37 1 0 -1.011147 6.828682 10.485461 38 1 0 0.658483 5.828320 11.986342 39 1 0 3.170270 4.942114 8.607152 40 1 0 1.476054 5.926022 7.098854 41 1 0 1.959720 8.708930 2.426501 42 1 0 0.479571 10.958116 -0.910432 43 1 0 -1.564781 11.557487 0.433673 44 1 0 -0.944817 11.045871 4.897809 45 1 0 -0.212256 10.060394 6.175705 46 1 0 -0.492009 6.482629 3.613544 47 1 0 -2.267965 6.499885 3.599380 48 1 0 -1.364280 7.424922 2.388896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901244 0.000000 3 F 8.727644 5.419668 0.000000 4 O 4.650501 4.243978 4.788980 0.000000 5 N 5.469838 3.870620 5.516631 2.841270 0.000000 6 N 5.987045 5.179761 6.102126 3.093880 1.352271 7 N 7.658794 5.284031 5.430431 4.457796 2.190519 8 N 2.553277 5.243193 7.423698 2.767274 4.371886 9 N 9.349256 12.644061 13.133937 8.985450 10.101543 10 C 7.263350 5.821073 6.005588 4.045662 2.083409 11 C 6.608053 3.979029 5.086379 3.773159 1.344490 12 C 4.095994 3.021585 5.801625 2.419242 1.447226 13 C 4.035461 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997901 5.891171 2.440962 3.846012 15 C 3.717991 3.810211 5.632241 2.952156 5.045051 16 C 1.733639 4.214200 7.179387 2.945302 4.277646 17 C 1.718208 6.316250 9.540535 4.987844 5.936246 18 C 2.539791 6.325465 8.793027 4.081115 5.338758 19 C 8.192151 11.532630 12.240035 7.956190 9.109959 20 C 3.986314 7.606281 9.485940 4.748463 6.030657 21 C 4.704674 8.678581 10.823491 6.058282 6.999702 22 C 6.078955 9.901284 11.615132 6.939422 7.898203 23 C 6.761057 10.172156 11.201846 6.741601 7.946466 24 C 6.292584 9.280161 9.915504 5.595446 7.107277 25 C 4.975565 7.967169 8.986405 4.466735 6.100791 26 C 5.264340 2.374255 3.622486 2.358093 2.978485 27 C 6.429133 3.622802 2.346781 2.645315 3.597951 28 C 7.599279 4.075309 1.344366 4.029623 4.598274 29 C 7.842113 3.614904 2.351110 4.943149 5.072232 30 C 6.921825 2.342384 3.607843 4.795044 4.651271 31 C 5.597999 1.354939 4.065016 3.684365 3.641942 32 H 8.062091 6.895959 6.635569 4.773070 3.124954 33 H 6.769678 3.354345 4.881471 4.250881 2.133452 34 H 4.132121 4.782634 5.735366 0.973936 3.229658 35 H 2.847946 2.274835 6.229784 3.357117 4.116273 36 H 2.454288 7.226788 10.619345 6.050444 6.861501 37 H 4.432636 8.681729 11.345428 6.559147 7.245952 38 H 6.777956 10.755503 12.654108 7.956344 8.736026 39 H 7.115136 9.726022 9.761218 5.784380 7.439495 40 H 4.914736 7.361738 7.994555 3.630760 5.624839 41 H 6.572045 4.511424 2.587428 2.246504 3.717457 42 H 8.876330 4.501173 2.595683 5.986468 6.034159 43 H 7.360527 2.554938 4.506250 5.764467 5.385192 44 H 4.132521 2.332605 6.142812 3.360192 2.075689 45 H 3.539640 3.866589 6.737624 2.711278 2.044941 46 H 4.209266 4.652934 5.517729 2.613229 5.167189 47 H 3.468049 4.386189 6.609969 3.937032 5.954484 48 H 4.613122 3.476630 4.914466 3.345842 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466369 6.425828 0.000000 9 N 9.122032 11.216226 7.624809 0.000000 10 C 1.319993 1.359449 5.751802 9.905727 0.000000 11 C 2.203585 1.321106 5.646318 11.277294 2.087858 12 C 2.437074 3.601743 3.345039 9.963157 3.473959 13 C 3.301825 4.374584 2.956522 9.969805 4.273084 14 C 4.629221 5.867731 2.474661 10.037616 5.725454 15 C 5.747605 6.877190 3.182658 10.375768 6.759776 16 C 4.751716 6.433622 1.302750 8.885383 6.010604 17 C 6.074943 8.066744 2.305095 7.760352 7.393144 18 C 5.271989 7.377839 1.379617 6.862357 6.578242 19 C 8.198965 10.349745 6.482547 1.159762 9.068026 20 C 5.635844 7.863795 2.463308 5.387724 6.864691 21 C 6.519923 8.772261 3.726309 4.831174 7.710886 22 C 7.227693 9.482962 4.871053 3.508569 8.311977 23 C 7.153172 9.366219 5.079815 2.595338 8.142046 24 C 6.354379 8.517889 4.247547 3.509688 7.340688 25 C 5.544727 7.727639 2.868409 4.832473 6.661611 26 C 3.999049 4.278351 4.421823 11.311959 4.595094 27 C 4.340771 4.331403 5.189455 11.487480 4.671008 28 C 5.404053 4.863819 6.540566 12.802511 5.484734 29 C 6.097736 5.325577 7.210185 13.886422 6.163819 30 C 5.860390 5.278619 6.682701 13.750796 6.106255 31 C 4.879466 4.774057 5.351748 12.528694 5.370851 32 H 2.099124 2.151190 6.384412 9.622179 1.080776 33 H 3.231719 2.148382 6.122018 12.215012 3.147493 34 H 3.256600 5.001652 1.932128 8.131683 4.376101 35 H 5.106176 6.103920 3.316630 10.931519 6.142487 36 H 6.946043 8.964569 3.347760 7.718093 8.253420 37 H 6.884542 9.092653 4.065611 5.634828 8.101441 38 H 8.045867 10.285400 5.828036 3.490536 9.100241 39 H 6.616711 8.665369 4.887764 3.492548 7.480109 40 H 5.157829 7.224732 2.525034 5.646186 6.244974 41 H 4.131904 4.405672 4.940073 10.687229 4.474638 42 H 7.034176 6.032923 8.284964 14.889199 6.972285 43 H 6.659114 5.958133 7.441035 14.659788 6.880371 44 H 3.261388 3.970534 4.038098 10.876910 4.124675 45 H 2.518836 4.195170 2.735937 9.114906 3.753242 46 H 5.642733 6.904558 3.002795 9.652487 6.638810 47 H 6.654694 7.874631 3.486478 10.575509 7.730459 48 H 6.076215 6.861446 4.185271 11.332496 6.939950 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344131 1.553577 0.000000 14 C 4.760925 2.549602 1.563919 0.000000 15 C 5.838097 3.921389 2.560050 1.535504 0.000000 16 C 5.441906 2.967710 2.521315 1.506431 2.487557 17 C 7.219186 4.774179 4.810576 3.917155 4.684444 18 C 6.664625 4.354529 4.256960 3.669096 4.360132 19 C 10.323179 8.892363 8.891062 8.910294 9.277710 20 C 7.366892 5.318027 5.262208 4.931705 5.495535 21 C 8.335837 6.337917 6.492819 6.137824 6.787519 22 C 9.205836 7.409748 7.555128 7.334372 7.902872 23 C 9.208409 7.603598 7.589355 7.528763 7.943018 24 C 8.340505 6.779598 6.571212 6.589637 6.879527 25 C 7.376914 5.594107 5.323382 5.230153 5.568455 26 C 3.218080 2.512291 1.526221 2.538057 3.003937 27 C 3.600991 3.567159 2.532943 3.629295 3.682725 28 C 4.234290 4.701994 3.806366 4.779173 4.685948 29 C 4.540722 5.063716 4.350783 5.133812 5.127423 30 C 4.237525 4.383098 3.849033 4.427693 4.660359 31 C 3.580637 3.107860 2.563037 3.125061 3.626172 32 H 3.131378 4.460436 5.201297 6.634644 7.614202 33 H 1.080494 2.855932 3.535351 4.813839 5.836636 34 H 4.362724 2.651999 1.924586 2.492035 3.080515 35 H 4.876563 2.751077 2.166612 1.092192 2.154731 36 H 8.143503 5.732259 5.869608 4.953862 5.684379 37 H 8.574755 6.486774 6.781579 6.303527 7.067464 38 H 10.033916 8.262179 8.511590 8.263926 8.883465 39 H 8.593280 7.243009 6.916125 7.065046 7.216701 40 H 6.843619 5.128177 4.620096 4.608411 4.789592 41 H 3.903622 3.806582 2.724852 3.871199 3.833401 42 H 5.364305 6.108246 5.433627 6.185570 6.095494 43 H 4.894718 5.066188 4.698287 5.102183 5.373526 44 H 2.736710 1.090445 2.190119 2.809594 4.228214 45 H 3.309677 1.090355 2.180555 2.760717 4.197417 46 H 6.018529 4.219276 2.780656 2.169150 1.091988 47 H 6.795580 4.715989 3.511014 2.171886 1.092396 48 H 5.800418 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717022 3.034925 2.503582 3.719740 1.400148 22 C 5.972976 4.411731 3.775513 2.453606 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454093 2.420861 25 C 4.155602 3.756531 2.486783 3.720525 1.399737 26 C 3.866618 6.243172 5.749484 10.262264 6.751169 27 C 4.882605 7.241877 6.556932 10.503502 7.366946 28 C 6.138327 8.535597 7.910956 11.839788 8.748548 29 C 6.585647 8.991115 8.552285 12.884192 9.541137 30 C 5.873826 8.213041 7.955471 12.697159 9.080794 31 C 4.527285 6.847145 6.598108 11.453748 7.747839 32 H 6.805569 8.010024 7.106902 8.879703 7.184187 33 H 5.698556 7.610926 7.192396 11.229906 8.046762 34 H 2.457988 4.200511 3.180662 7.074640 3.776409 35 H 2.119983 4.266777 4.328939 9.790776 5.699075 36 H 3.489964 1.079758 2.208547 6.611136 2.939758 37 H 4.822923 2.753654 2.729098 4.584931 2.160949 38 H 6.859836 5.077510 4.648855 2.674878 3.403760 39 H 6.179777 5.875618 4.633396 2.675719 3.403881 40 H 3.777958 4.022724 2.686195 4.594123 2.150692 41 H 4.904757 7.145192 6.286112 9.746338 6.909142 42 H 7.650923 10.058969 9.630199 13.903080 10.613134 43 H 6.517110 8.771353 8.654343 13.588171 9.854698 44 H 3.358057 5.097015 4.952343 9.789602 6.060378 45 H 2.577494 3.928691 3.507312 8.031080 4.422327 46 H 2.771908 4.807063 4.203485 8.591503 5.103876 47 H 2.697661 4.501487 4.416760 9.467791 5.611420 48 H 3.440310 5.716742 5.412948 10.250655 6.539046 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007199 9.044291 9.000880 7.907693 6.705021 27 C 8.681526 9.584465 9.342079 8.136479 7.060628 28 C 10.064734 10.967884 10.702905 9.477266 8.425700 29 C 10.819727 11.822551 11.684548 10.514467 9.381449 30 C 10.294135 11.397388 11.421897 10.345915 9.123436 31 C 8.937390 10.064975 10.149458 9.123969 7.869195 32 H 7.940797 8.373485 8.098399 7.350695 6.863396 33 H 9.044937 10.002188 10.062800 9.176508 8.129783 34 H 5.095219 5.981324 5.821108 4.711799 3.530227 35 H 6.793318 8.061533 8.386160 7.534947 6.162566 36 H 2.942460 4.261707 5.272138 5.280898 4.280839 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242456 9.030483 8.656135 7.397797 6.423752 42 H 11.897792 12.889507 12.723575 11.533893 10.422748 43 H 11.020925 12.176342 12.284298 11.254745 9.999558 44 H 6.997745 8.150172 8.470767 7.718447 6.494146 45 H 5.340775 6.428838 6.725092 6.024398 4.851043 46 H 6.462627 7.449635 7.320034 6.160121 4.928712 47 H 6.816842 7.974104 8.116844 7.144068 5.827893 48 H 7.844595 8.946742 8.938857 7.825367 6.543230 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566430 5.501256 6.282287 7.050967 7.102975 33 H 3.044364 3.530697 3.905642 3.892672 3.446244 34 H 3.196982 3.608851 4.993296 5.876875 5.635210 35 H 2.757778 4.039492 4.998062 5.054810 4.098666 36 H 7.296747 8.317013 9.605660 10.030725 9.208122 37 H 8.305078 9.120031 10.488730 11.129240 10.479342 38 H 10.015577 10.600523 11.984773 12.809256 12.338372 39 H 8.135302 8.179784 9.467716 10.597816 10.570810 40 H 5.900525 6.141394 7.484838 8.489604 8.322640 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750530 3.990068 4.925222 4.984128 4.055978 45 H 3.461276 4.469459 5.690256 6.121074 5.430041 46 H 3.332340 3.678567 4.771537 5.477300 5.249538 47 H 4.010724 4.743407 5.667713 5.991358 5.427276 48 H 2.669067 3.205875 3.957425 4.272396 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408637 0.000000 33 H 2.985918 4.162234 0.000000 34 H 4.435169 5.011826 4.928224 0.000000 35 H 2.823039 7.125885 4.723236 3.494277 0.000000 36 H 7.844640 8.823009 8.540646 5.240509 5.211907 37 H 9.100589 8.398365 9.218013 5.625587 6.805895 38 H 10.991400 9.119345 10.834749 7.002000 8.928475 39 H 9.425152 7.399294 9.455162 4.997846 8.072670 40 H 7.126287 6.511902 7.555941 2.755387 5.623746 41 H 3.366938 5.159973 4.110272 3.168630 4.522100 42 H 3.386794 7.810703 4.654760 6.930188 6.062228 43 H 2.135497 7.896076 3.966675 6.556836 4.571287 44 H 2.819302 5.160294 2.701180 3.632109 2.565213 45 H 4.112942 4.601904 3.798864 2.537846 3.069256 46 H 4.259602 7.385589 6.174172 2.651952 3.061315 47 H 4.434028 8.584026 6.759028 3.894335 2.513393 48 H 3.078332 7.834915 5.639187 3.746442 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726981 2.457851 0.000000 39 H 6.291335 4.956958 4.302715 0.000000 40 H 4.746940 4.297682 4.956361 2.472530 0.000000 41 H 8.220927 8.792509 10.068848 7.338582 5.459797 42 H 11.094679 12.212323 13.880691 11.576551 9.511235 43 H 9.717299 11.122345 13.085504 11.532113 9.240384 44 H 5.987257 7.000781 8.946547 8.243119 6.076024 45 H 4.834363 5.445750 7.241005 6.599259 4.560222 46 H 5.817990 6.900181 8.476762 6.381347 4.041097 47 H 5.393506 7.007554 8.908212 7.555054 5.156871 48 H 6.714571 8.126165 9.937388 8.086605 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472694 5.980990 4.535925 0.000000 45 H 4.538773 7.176201 6.086176 1.772238 0.000000 46 H 3.518020 6.437415 6.084127 4.762095 4.409459 47 H 4.912112 6.911090 6.007953 4.909443 4.851867 48 H 3.563575 5.173858 4.576155 4.425140 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729800 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5117936583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4693391580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000028 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3667 3569. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3659 3589. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000134 0.000001519 0.000001003 2 9 0.000000397 0.000001748 0.000001190 3 9 -0.000001353 -0.000000219 -0.000000528 4 8 -0.000000404 -0.000000174 -0.000000320 5 7 0.000001325 -0.000000365 0.000000270 6 7 0.000001382 -0.000001086 -0.000000263 7 7 0.000001986 -0.000001149 -0.000000055 8 7 -0.000000140 0.000000474 0.000000126 9 7 -0.000000183 -0.000002956 -0.000001944 10 6 0.000001773 -0.000001487 -0.000000345 11 6 0.000001572 -0.000000500 0.000000152 12 6 0.000001083 0.000000407 0.000000537 13 6 -0.000000053 0.000000366 0.000000299 14 6 -0.000000493 0.000001098 0.000000572 15 6 -0.000001494 0.000001274 0.000000297 16 6 -0.000000461 0.000001017 0.000000409 17 6 0.000000240 0.000000907 0.000000553 18 6 -0.000000224 0.000000185 0.000000339 19 6 0.000000004 -0.000002613 -0.000001430 20 6 -0.000000077 -0.000000425 -0.000000281 21 6 0.000000359 -0.000000522 -0.000000262 22 6 0.000000266 -0.000001054 -0.000000547 23 6 -0.000000096 -0.000001760 -0.000001105 24 6 -0.000000485 -0.000001710 -0.000001358 25 6 -0.000000581 -0.000001018 -0.000000767 26 6 -0.000000261 0.000000601 0.000000287 27 6 -0.000000691 0.000000082 -0.000000174 28 6 -0.000000841 0.000000251 -0.000000133 29 6 -0.000000676 0.000000916 0.000000375 30 6 -0.000000225 0.000001455 0.000000757 31 6 -0.000000152 0.000001342 0.000000738 32 1 0.000002010 -0.000002182 -0.000000686 33 1 0.000001474 0.000000100 0.000000495 34 1 -0.000000381 -0.000000285 -0.000000266 35 1 -0.000000182 0.000001644 0.000000952 36 1 0.000000338 0.000001108 0.000000743 37 1 0.000000822 -0.000000120 0.000000143 38 1 0.000000755 -0.000001258 -0.000000570 39 1 -0.000000953 -0.000002144 -0.000001559 40 1 -0.000000912 -0.000000988 -0.000000839 41 1 -0.000000954 -0.000000398 -0.000000538 42 1 -0.000000798 0.000001022 0.000000364 43 1 0.000000006 0.000001937 0.000001186 44 1 0.000001246 0.000000784 0.000000877 45 1 0.000001032 0.000000157 0.000000435 46 1 -0.000001744 0.000000751 -0.000000076 47 1 -0.000001747 0.000001775 0.000000544 48 1 -0.000001645 0.000001494 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000407 RMS 0.000000076 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 50 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -1.30D-10 DEPred=-3.63D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00065 0.00337 0.00453 0.00526 Eigenvalues --- 0.00680 0.00770 0.00911 0.01041 0.01210 Eigenvalues --- 0.01324 0.01495 0.01708 0.01760 0.01906 Eigenvalues --- 0.01963 0.01964 0.02073 0.02120 0.02129 Eigenvalues --- 0.02169 0.02184 0.02198 0.02232 0.02298 Eigenvalues --- 0.02337 0.02395 0.02418 0.02635 0.02764 Eigenvalues --- 0.02989 0.03525 0.03846 0.04123 0.04498 Eigenvalues --- 0.04662 0.04727 0.04928 0.05298 0.05457 Eigenvalues --- 0.05614 0.05919 0.06026 0.06547 0.07273 Eigenvalues --- 0.07829 0.08190 0.08601 0.09032 0.10122 Eigenvalues --- 0.11646 0.12054 0.12941 0.13344 0.13932 Eigenvalues --- 0.14148 0.15056 0.15229 0.15491 0.15658 Eigenvalues --- 0.15765 0.15927 0.16044 0.16378 0.17027 Eigenvalues --- 0.17734 0.18183 0.18471 0.18995 0.19286 Eigenvalues --- 0.20667 0.21386 0.21795 0.21873 0.22346 Eigenvalues --- 0.22560 0.22913 0.23502 0.23698 0.24196 Eigenvalues --- 0.24799 0.25060 0.25951 0.26991 0.27397 Eigenvalues --- 0.27896 0.28422 0.30169 0.30490 0.30862 Eigenvalues --- 0.32280 0.32493 0.32969 0.33226 0.34003 Eigenvalues --- 0.34411 0.34433 0.34682 0.34923 0.35025 Eigenvalues --- 0.35351 0.35426 0.35499 0.35588 0.35609 Eigenvalues --- 0.35785 0.35995 0.36294 0.36565 0.36848 Eigenvalues --- 0.37760 0.37894 0.38760 0.39095 0.40884 Eigenvalues --- 0.41172 0.42806 0.42838 0.43266 0.43943 Eigenvalues --- 0.44732 0.45352 0.46410 0.46740 0.47660 Eigenvalues --- 0.48042 0.48211 0.48698 0.49788 0.50660 Eigenvalues --- 0.51129 0.51971 0.53641 0.54244 0.59722 Eigenvalues --- 0.61606 0.64560 1.32227 Eigenvalue 1 is 1.10D-08 Eigenvector: D59 D62 D57 D56 D60 1 -0.25045 -0.24423 -0.21889 -0.21587 -0.21267 D58 D54 D61 D12 D73 1 -0.18629 -0.18431 -0.18007 -0.17863 -0.16136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-4.75141826D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36457 0.24447 0.06501 0.01906 0.30690 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.099765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992627 7.927638 6.675692 2 9 0 -2.010706 10.811504 2.836247 3 9 0 2.407162 9.474652 -0.004188 4 8 0 1.072926 8.393808 4.466376 5 7 0 1.118796 11.166267 5.086169 6 7 0 2.148005 10.902804 5.922801 7 7 0 2.708324 12.540768 4.467690 8 7 0 -0.510848 7.358520 6.485687 9 7 0 3.788354 4.283088 11.980800 10 6 0 3.072189 11.751574 5.513099 11 6 0 1.473281 12.138029 4.227292 12 6 0 -0.104781 10.395545 5.143715 13 6 0 -0.064923 9.168884 4.191184 14 6 0 -1.364991 8.318333 4.370706 15 6 0 -1.372409 7.102771 3.432555 16 6 0 -1.498526 7.858763 5.799095 17 6 0 -2.208931 7.236706 8.039757 18 6 0 -0.890528 7.008266 7.764947 19 6 0 2.997323 4.745855 11.270049 20 6 0 0.110091 6.430799 8.681513 21 6 0 -0.108068 6.400856 10.064236 22 6 0 0.832890 5.846117 10.916730 23 6 0 2.017506 5.318121 10.390647 24 6 0 2.251334 5.350688 9.011675 25 6 0 1.301001 5.904244 8.167964 26 6 0 0.060029 9.653238 2.749262 27 6 0 1.185287 9.327928 1.994030 28 6 0 1.309295 9.803249 0.698687 29 6 0 0.347726 10.603641 0.104558 30 6 0 -0.780539 10.934478 0.846691 31 6 0 -0.902834 10.458334 2.140725 32 1 0 4.040912 11.807702 5.989020 33 1 0 0.809291 12.516235 3.463393 34 1 0 0.910293 7.951771 5.318846 35 1 0 -2.220224 8.955208 4.134378 36 1 0 -2.757271 7.023205 8.945084 37 1 0 -1.011139 6.828699 10.485459 38 1 0 0.658497 5.828349 11.986340 39 1 0 3.170266 4.942108 8.607147 40 1 0 1.476045 5.926007 7.098848 41 1 0 1.959719 8.708935 2.426503 42 1 0 0.479575 10.958130 -0.910426 43 1 0 -1.564783 11.557490 0.433673 44 1 0 -0.944819 11.045877 4.897797 45 1 0 -0.212275 10.060399 6.175702 46 1 0 -0.492011 6.482627 3.613540 47 1 0 -2.267966 6.499879 3.599372 48 1 0 -1.364280 7.424918 2.388891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901244 0.000000 3 F 8.727644 5.419668 0.000000 4 O 4.650496 4.243979 4.788983 0.000000 5 N 5.469836 3.870631 5.516628 2.841263 0.000000 6 N 5.987033 5.179771 6.102130 3.093870 1.352271 7 N 7.658792 5.284052 5.430420 4.457780 2.190518 8 N 2.553277 5.243193 7.423697 2.767269 4.371879 9 N 9.349257 12.644056 13.133924 8.985440 10.101516 10 C 7.263340 5.821089 6.005589 4.045649 2.083410 11 C 6.608055 3.979050 5.086368 3.773147 1.344489 12 C 4.095995 3.021586 5.801621 2.419242 1.447226 13 C 4.035459 2.884462 4.879123 1.403985 2.488318 14 C 2.848650 2.997901 5.891172 2.440961 3.846013 15 C 3.717990 3.810210 5.632244 2.952156 5.045051 16 C 1.733639 4.214199 7.179387 2.945298 4.277642 17 C 1.718208 6.316248 9.540534 4.987838 5.936237 18 C 2.539791 6.325464 8.793024 4.081109 5.338746 19 C 8.192153 11.532626 12.240026 7.956182 9.109936 20 C 3.986314 7.606279 9.485936 4.748456 6.030641 21 C 4.704675 8.678575 10.823482 6.058270 6.999678 22 C 6.078956 9.901278 11.615122 6.939410 7.898176 23 C 6.761057 10.172153 11.201838 6.741592 7.946444 24 C 6.292584 9.280161 9.915500 5.595441 7.107263 25 C 4.975564 7.967170 8.986404 4.466732 6.100782 26 C 5.264339 2.374256 3.622487 2.358094 2.978486 27 C 6.429132 3.622803 2.346781 2.645316 3.597948 28 C 7.599279 4.075309 1.344367 4.029624 4.598272 29 C 7.842114 3.614904 2.351110 4.943150 5.072232 30 C 6.921826 2.342384 3.607842 4.795045 4.651276 31 C 5.597999 1.354939 4.065016 3.684365 3.641949 32 H 8.062077 6.895975 6.635572 4.773056 3.124955 33 H 6.769688 3.354371 4.881449 4.250869 2.133451 34 H 4.132118 4.782635 5.735370 0.973936 3.229643 35 H 2.847944 2.274835 6.229787 3.357116 4.116277 36 H 2.454288 7.226787 10.619343 6.050437 6.861493 37 H 4.432638 8.681722 11.345419 6.559134 7.245926 38 H 6.777957 10.755495 12.654095 7.956330 8.735995 39 H 7.115136 9.726025 9.761217 5.784379 7.439487 40 H 4.914734 7.361744 7.994559 3.630765 5.624840 41 H 6.572044 4.511425 2.587429 2.246506 3.717453 42 H 8.876331 4.501173 2.595682 5.986469 6.034159 43 H 7.360528 2.554937 4.506250 5.764468 5.385199 44 H 4.132536 2.332602 6.142799 3.360192 2.075689 45 H 3.539636 3.866584 6.737625 2.711284 2.044939 46 H 4.209265 4.652934 5.517732 2.613229 5.167186 47 H 3.468050 4.386189 6.609973 3.937033 5.954486 48 H 4.613123 3.476630 4.914470 3.345843 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466351 6.425813 0.000000 9 N 9.121992 11.216174 7.624807 0.000000 10 C 1.319993 1.359450 5.751783 9.905672 0.000000 11 C 2.203584 1.321106 5.646310 11.277258 2.087858 12 C 2.437074 3.601743 3.345041 9.963150 3.473959 13 C 3.301822 4.374580 2.956520 9.969798 4.273081 14 C 4.629215 5.867730 2.474661 10.037614 5.725449 15 C 5.747599 6.877186 3.182658 10.375769 6.759769 16 C 4.751703 6.433615 1.302750 8.885382 6.010591 17 C 6.074922 8.066731 2.305095 7.760355 7.393123 18 C 5.271965 7.377819 1.379616 6.862358 6.578215 19 C 8.198929 10.349700 6.482547 1.159762 9.067976 20 C 5.635815 7.863767 2.463308 5.387725 6.864657 21 C 6.519884 8.772224 3.726307 4.831176 7.710841 22 C 7.227651 9.482917 4.871051 3.508571 8.311926 23 C 7.153136 9.366177 5.079815 2.595339 8.141999 24 C 6.354354 8.517857 4.247547 3.509687 7.340653 25 C 5.544707 7.727615 2.868409 4.832472 6.661583 26 C 3.999052 4.278351 4.421821 11.311950 4.595097 27 C 4.340772 4.331394 5.189453 11.487468 4.671007 28 C 5.404056 4.863813 6.540564 12.802499 5.484736 29 C 6.097742 5.325579 7.210184 13.886411 6.163826 30 C 5.860398 5.278633 6.682700 13.750787 6.106269 31 C 4.879474 4.774071 5.351747 12.528686 5.370864 32 H 2.099124 2.151191 6.384389 9.622111 1.080776 33 H 3.231719 2.148381 6.122014 12.214981 3.147492 34 H 3.256577 5.001627 1.932125 8.131673 4.376075 35 H 5.106174 6.103926 3.316630 10.931516 6.142488 36 H 6.946022 8.964558 3.347759 7.718097 8.253399 37 H 6.884501 9.092616 4.065609 5.634830 8.101396 38 H 8.045821 10.285352 5.828034 3.490539 9.100185 39 H 6.616693 8.665340 4.887764 3.492546 7.480079 40 H 5.157821 7.224719 2.525035 5.646185 6.244958 41 H 4.131902 4.405655 4.940070 10.687217 4.474631 42 H 7.034182 6.032926 8.284963 14.889187 6.972293 43 H 6.659124 5.958152 7.441034 14.659779 6.880388 44 H 3.261389 3.970534 4.038109 10.876910 4.124676 45 H 2.518834 4.195168 2.735944 9.114906 3.753241 46 H 5.642724 6.904548 3.002793 9.652488 6.638798 47 H 6.654688 7.874629 3.486479 10.575514 7.730453 48 H 6.076213 6.861445 4.185270 11.332495 6.939948 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344129 1.553577 0.000000 14 C 4.760928 2.549604 1.563919 0.000000 15 C 5.838097 3.921391 2.560051 1.535504 0.000000 16 C 5.441904 2.967712 2.521312 1.506431 2.487558 17 C 7.219179 4.774178 4.810572 3.917154 4.684445 18 C 6.664613 4.354528 4.256957 3.669096 4.360134 19 C 10.323147 8.892357 8.891056 8.910293 9.277712 20 C 7.366874 5.318025 5.262205 4.931704 5.495536 21 C 8.335810 6.337908 6.492810 6.137822 6.787521 22 C 9.205804 7.409738 7.555119 7.334369 7.902873 23 C 9.208380 7.603593 7.589350 7.528761 7.943019 24 C 8.340484 6.779600 6.571210 6.589637 6.879527 25 C 7.376899 5.594112 5.323383 5.230154 5.568455 26 C 3.218081 2.512288 1.526221 2.538057 3.003939 27 C 3.600982 3.567155 2.532943 3.629296 3.682728 28 C 4.234282 4.701989 3.806366 4.779173 4.685952 29 C 4.540722 5.063711 4.350783 5.133814 5.127428 30 C 4.237535 4.383094 3.849033 4.427694 4.660362 31 C 3.580651 3.107858 2.563036 3.125061 3.626172 32 H 3.131378 4.460437 5.201294 6.634638 7.614193 33 H 1.080493 2.855930 3.535349 4.813845 5.836639 34 H 4.362706 2.651995 1.924586 2.492038 3.080523 35 H 4.876572 2.751078 2.166612 1.092192 2.154732 36 H 8.143498 5.732259 5.869604 4.953861 5.684378 37 H 8.574728 6.486763 6.781570 6.303524 7.067467 38 H 10.033881 8.262166 8.511579 8.263922 8.883467 39 H 8.593262 7.243015 6.916127 7.065047 7.216701 40 H 6.843614 5.128189 4.620102 4.608413 4.789590 41 H 3.903608 3.806580 2.724853 3.871200 3.833403 42 H 5.364305 6.108240 5.433626 6.185572 6.095499 43 H 4.894733 5.066184 4.698287 5.102184 5.373529 44 H 2.736709 1.090445 2.190119 2.809603 4.228221 45 H 3.309674 1.090355 2.180556 2.760717 4.197419 46 H 6.018524 4.219278 2.780657 2.169150 1.091987 47 H 6.795583 4.715992 3.511015 2.171887 1.092396 48 H 5.800421 4.242643 2.824536 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613941 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227963 0.000000 21 C 4.717021 3.034927 2.503581 3.719741 1.400147 22 C 5.972975 4.411733 3.775513 2.453606 2.420844 23 C 6.316620 5.202924 4.267031 1.435576 2.792387 24 C 5.538281 4.939196 3.764730 2.454094 2.420861 25 C 4.155602 3.756530 2.486783 3.720525 1.399736 26 C 3.866616 6.243169 5.749481 10.262257 6.751164 27 C 4.882604 7.241875 6.556929 10.503494 7.366941 28 C 6.138326 8.535594 7.910953 11.839779 8.748543 29 C 6.585648 8.991114 8.552283 12.884185 9.541134 30 C 5.873826 8.213040 7.955469 12.697153 9.080791 31 C 4.527283 6.847143 6.598105 11.453742 7.747836 32 H 6.805554 8.009998 7.106870 8.879641 7.184146 33 H 5.698559 7.610927 7.192390 11.229879 8.046750 34 H 2.457986 4.200505 3.180656 7.074632 3.776402 35 H 2.119982 4.266775 4.328938 9.790774 5.699074 36 H 3.489963 1.079757 2.208546 6.611138 2.939759 37 H 4.822922 2.753658 2.729098 4.584931 2.160949 38 H 6.859834 5.077512 4.648854 2.674878 3.403760 39 H 6.179777 5.875617 4.633396 2.675719 3.403881 40 H 3.777959 4.022722 2.686195 4.594123 2.150691 41 H 4.904755 7.145189 6.286109 9.746329 6.909137 42 H 7.650924 10.058968 9.630197 13.903071 10.613130 43 H 6.517110 8.771352 8.654342 13.588165 9.854695 44 H 3.358069 5.097027 4.952353 9.789605 6.060387 45 H 2.577494 3.928688 3.507313 8.031082 4.422330 46 H 2.771908 4.807062 4.203485 8.591505 5.103877 47 H 2.697663 4.501491 4.416764 9.467796 5.611424 48 H 3.440311 5.716743 5.412949 10.250655 6.539047 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414114 2.788947 2.407746 1.386148 0.000000 26 C 8.007190 9.044281 9.000873 7.907691 6.705020 27 C 8.681517 9.584454 9.342072 8.136475 7.060627 28 C 10.064725 10.967874 10.702897 9.477262 8.425698 29 C 10.819719 11.822541 11.684541 10.514464 9.381448 30 C 10.294128 11.397379 11.421891 10.345913 9.123436 31 C 8.937382 10.064966 10.149452 9.123967 7.869195 32 H 7.940744 8.373424 8.098342 7.350650 6.863361 33 H 9.044918 10.002163 10.062777 9.176491 8.129772 34 H 5.095206 5.981311 5.821099 4.711795 3.530225 35 H 6.793315 8.061529 8.386159 7.534947 6.162566 36 H 2.942464 4.261711 5.272140 5.280897 4.280837 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407920 3.872799 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395353 3.872500 3.390965 2.142656 1.083569 41 H 8.242447 9.030472 8.656127 7.397793 6.423750 42 H 11.897784 12.889497 12.723568 11.533890 10.422747 43 H 11.020918 12.176333 12.284292 11.254743 9.999558 44 H 6.997747 8.150172 8.470770 7.718456 6.494158 45 H 5.340769 6.428833 6.725093 6.024408 4.851055 46 H 6.462628 7.449637 7.320036 6.160120 4.928711 47 H 6.816848 7.974111 8.116849 7.144070 5.827893 48 H 7.844596 8.946743 8.938857 7.825367 6.543230 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428798 1.385002 0.000000 30 C 2.442930 2.786012 2.380964 1.390395 0.000000 31 C 1.394848 2.378989 2.720684 2.393949 1.384266 32 H 5.566434 5.501256 6.282292 7.050977 7.102990 33 H 3.044361 3.530681 3.905624 3.892663 3.446251 34 H 3.196983 3.608854 4.993299 5.876877 5.635212 35 H 2.757779 4.039494 4.998064 5.054814 4.098668 36 H 7.296744 8.317011 9.605658 10.030724 9.208121 37 H 8.305068 9.120021 10.488720 11.129231 10.479333 38 H 10.015566 10.600510 11.984760 12.809244 12.338361 39 H 8.135302 8.179784 9.467715 10.597815 10.570810 40 H 5.900529 6.141397 7.484842 8.489608 8.322644 41 H 2.145857 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750522 3.990058 4.925208 4.984113 4.055965 45 H 3.461275 4.469460 5.690254 6.121070 5.430036 46 H 3.332341 3.678570 4.771540 5.477305 5.249540 47 H 4.010726 4.743410 5.667717 5.991363 5.427279 48 H 2.669069 3.205878 3.957429 4.272402 3.877646 31 32 33 34 35 31 C 0.000000 32 H 6.408650 0.000000 33 H 2.985930 4.162234 0.000000 34 H 4.435170 5.011798 4.928209 0.000000 35 H 2.823040 7.125885 4.723250 3.494279 0.000000 36 H 7.844638 8.822983 8.540649 5.240503 5.211905 37 H 9.100580 8.398312 9.217995 5.625574 6.805891 38 H 10.991390 9.119279 10.834722 7.001986 8.928471 39 H 9.425152 7.399256 9.455147 4.997847 8.072671 40 H 7.126292 6.511881 7.555938 2.755395 5.623748 41 H 3.366938 5.159967 4.110251 3.168633 4.522102 42 H 3.386794 7.810714 4.654750 6.930190 6.062232 43 H 2.135497 7.896094 3.966689 6.556838 4.571289 44 H 2.819293 5.160296 2.701179 3.632109 2.565222 45 H 4.112938 4.601904 3.798862 2.537848 3.069252 46 H 4.259602 7.385575 6.174168 2.651962 3.061315 47 H 4.434028 8.584017 6.759034 3.894343 2.513395 48 H 3.078333 7.834911 5.639191 3.746450 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726986 2.457851 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746936 4.297682 4.956360 2.472531 0.000000 41 H 8.220923 8.792499 10.068835 7.338580 5.459801 42 H 11.094678 12.212314 13.880679 11.576550 9.511239 43 H 9.717298 11.122337 13.085494 11.532113 9.240389 44 H 5.987271 7.000782 8.946545 8.243130 6.076041 45 H 4.834360 5.445739 7.240995 6.599273 4.560243 46 H 5.817989 6.900182 8.476764 6.381346 4.041094 47 H 5.393508 7.007562 8.908219 7.555053 5.156867 48 H 6.714571 8.126167 9.937389 8.086604 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472687 5.980974 4.535913 0.000000 45 H 4.538778 7.176195 6.086169 1.772238 0.000000 46 H 3.518022 6.437420 6.084129 4.762100 4.409464 47 H 4.912114 6.911097 6.007957 4.909453 4.851870 48 H 3.563577 5.173865 4.576158 4.425144 4.755293 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729803 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5127437564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4702892489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000016 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000083 0.000001872 0.000001058 2 9 0.000000620 0.000001543 0.000001077 3 9 -0.000001549 -0.000000089 -0.000000233 4 8 -0.000000397 0.000000158 -0.000000611 5 7 0.000001368 -0.000000955 0.000000572 6 7 0.000001319 -0.000000925 -0.000000155 7 7 0.000002252 -0.000000780 0.000000579 8 7 -0.000000126 0.000001111 0.000000429 9 7 -0.000000719 -0.000002898 -0.000002056 10 6 0.000001668 -0.000001544 -0.000000843 11 6 0.000001953 -0.000000419 -0.000000546 12 6 0.000000771 0.000000645 0.000001005 13 6 0.000000494 0.000000101 0.000000135 14 6 -0.000000842 0.000001617 0.000000362 15 6 -0.000001855 0.000001619 0.000000085 16 6 -0.000000420 0.000000258 0.000000608 17 6 0.000000286 0.000000771 0.000000807 18 6 -0.000000282 -0.000000401 -0.000000359 19 6 0.000000441 -0.000002484 -0.000001759 20 6 -0.000000417 0.000000022 -0.000000293 21 6 0.000000217 -0.000000690 0.000000280 22 6 0.000000114 -0.000001321 -0.000000526 23 6 -0.000000157 -0.000001872 -0.000000805 24 6 -0.000000537 -0.000001728 -0.000001338 25 6 0.000000012 -0.000001173 -0.000000950 26 6 -0.000000445 0.000000430 -0.000000142 27 6 -0.000000990 0.000000099 -0.000000075 28 6 -0.000000103 -0.000000027 -0.000000429 29 6 -0.000001084 0.000000759 0.000000350 30 6 -0.000000345 0.000001532 0.000001066 31 6 0.000000082 0.000001630 0.000000814 32 1 0.000001848 -0.000002216 -0.000000723 33 1 0.000001151 0.000000309 0.000000391 34 1 -0.000000479 -0.000000455 -0.000000433 35 1 0.000000013 0.000001414 0.000000911 36 1 0.000000257 0.000001211 0.000001044 37 1 0.000000909 -0.000000080 0.000000075 38 1 0.000000694 -0.000001280 -0.000000535 39 1 -0.000000900 -0.000002052 -0.000001629 40 1 -0.000000849 -0.000000847 -0.000000827 41 1 -0.000000922 -0.000000295 -0.000000499 42 1 -0.000000759 0.000001046 0.000000217 43 1 0.000000018 0.000001905 0.000001180 44 1 0.000001401 0.000000549 0.000001046 45 1 0.000000840 -0.000000021 0.000000436 46 1 -0.000001390 0.000000482 0.000000020 47 1 -0.000001580 0.000001961 0.000000601 48 1 -0.000001665 0.000001506 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002898 RMS 0.000001029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000767 RMS 0.000000193 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 51 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 9.14D-11 DEPred=-1.10D-11 R=-8.31D+00 Trust test=-8.31D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00051 0.00338 0.00432 0.00491 Eigenvalues --- 0.00638 0.00842 0.00969 0.01042 0.01194 Eigenvalues --- 0.01323 0.01619 0.01709 0.01754 0.01847 Eigenvalues --- 0.01913 0.01970 0.02021 0.02108 0.02146 Eigenvalues --- 0.02160 0.02180 0.02200 0.02223 0.02258 Eigenvalues --- 0.02343 0.02360 0.02430 0.02540 0.02669 Eigenvalues --- 0.02797 0.03332 0.03864 0.04126 0.04208 Eigenvalues --- 0.04609 0.04899 0.05121 0.05182 0.05351 Eigenvalues --- 0.05557 0.05979 0.06292 0.06792 0.07195 Eigenvalues --- 0.07348 0.08232 0.08932 0.09105 0.09871 Eigenvalues --- 0.11450 0.12086 0.12747 0.12832 0.13504 Eigenvalues --- 0.14121 0.14418 0.15132 0.15254 0.15518 Eigenvalues --- 0.15727 0.15885 0.15920 0.15972 0.16503 Eigenvalues --- 0.17113 0.17491 0.18107 0.18794 0.19408 Eigenvalues --- 0.20455 0.21461 0.21611 0.21740 0.22162 Eigenvalues --- 0.22646 0.22879 0.23051 0.23689 0.24319 Eigenvalues --- 0.24466 0.24843 0.25070 0.26236 0.27018 Eigenvalues --- 0.27580 0.28089 0.29152 0.30273 0.31210 Eigenvalues --- 0.31649 0.32427 0.32910 0.33397 0.33843 Eigenvalues --- 0.34003 0.34422 0.34534 0.34639 0.35077 Eigenvalues --- 0.35283 0.35335 0.35427 0.35527 0.35559 Eigenvalues --- 0.35589 0.35686 0.36043 0.36425 0.36738 Eigenvalues --- 0.37182 0.37878 0.38499 0.38985 0.40528 Eigenvalues --- 0.41749 0.41982 0.42581 0.43041 0.44361 Eigenvalues --- 0.44504 0.45355 0.45693 0.46270 0.47193 Eigenvalues --- 0.47728 0.48034 0.48542 0.49769 0.50165 Eigenvalues --- 0.51192 0.51832 0.52795 0.53825 0.58407 Eigenvalues --- 0.61172 0.64149 1.30356 Eigenvalue 1 is 1.96D-08 Eigenvector: D17 D7 D56 D54 D62 1 -0.21269 0.18889 0.18806 0.17255 0.16940 D55 D5 D13 D60 D31 1 0.16459 0.16112 0.16059 0.15389 0.15263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-2.10801385D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10576 0.18481 0.15494 0.16746 0.38703 Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00093 0.00000 0.00000 0.00000 0.00001 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00000 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.548461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992623 7.927635 6.675685 2 9 0 -2.010706 10.811501 2.836246 3 9 0 2.407159 9.474655 -0.004196 4 8 0 1.072928 8.393797 4.466362 5 7 0 1.118799 11.166252 5.086170 6 7 0 2.148008 10.902791 5.922799 7 7 0 2.708314 12.540777 4.467710 8 7 0 -0.510840 7.358534 6.485689 9 7 0 3.788330 4.283049 11.980802 10 6 0 3.072186 11.751573 5.513110 11 6 0 1.473273 12.138029 4.227306 12 6 0 -0.104777 10.395529 5.143715 13 6 0 -0.064921 9.168874 4.191174 14 6 0 -1.364990 8.318325 4.370700 15 6 0 -1.372410 7.102763 3.432549 16 6 0 -1.498522 7.858758 5.799090 17 6 0 -2.208926 7.236719 8.039758 18 6 0 -0.890521 7.008284 7.764950 19 6 0 2.997315 4.745832 11.270045 20 6 0 0.110098 6.430823 8.681519 21 6 0 -0.108062 6.400875 10.064242 22 6 0 0.832892 5.846124 10.916735 23 6 0 2.017505 5.318121 10.390649 24 6 0 2.251335 5.350697 9.011677 25 6 0 1.301007 5.904265 8.167969 26 6 0 0.060028 9.653236 2.749254 27 6 0 1.185285 9.327928 1.994022 28 6 0 1.309293 9.803252 0.698680 29 6 0 0.347723 10.603645 0.104554 30 6 0 -0.780541 10.934483 0.846690 31 6 0 -0.902834 10.458338 2.140724 32 1 0 4.040907 11.807708 5.989037 33 1 0 0.809275 12.516244 3.463416 34 1 0 0.910304 7.951759 5.318832 35 1 0 -2.220222 8.955201 4.134374 36 1 0 -2.757267 7.023225 8.945087 37 1 0 -1.011131 6.828721 10.485466 38 1 0 0.658499 5.828349 11.986345 39 1 0 3.170263 4.942112 8.607146 40 1 0 1.476050 5.926034 7.098854 41 1 0 1.959717 8.708933 2.426491 42 1 0 0.479568 10.958134 -0.910431 43 1 0 -1.564786 11.557493 0.433671 44 1 0 -0.944816 11.045863 4.897807 45 1 0 -0.212268 10.060371 6.175697 46 1 0 -0.492008 6.482620 3.613529 47 1 0 -2.267964 6.499870 3.599374 48 1 0 -1.364289 7.424912 2.388887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901238 0.000000 3 F 8.727641 5.419669 0.000000 4 O 4.650497 4.243981 4.788979 0.000000 5 N 5.469825 3.870634 5.516629 2.841262 0.000000 6 N 5.987025 5.179773 6.102131 3.093874 1.352269 7 N 7.658780 5.284054 5.430446 4.457795 2.190518 8 N 2.553277 5.243187 7.423698 2.767267 4.371852 9 N 9.349256 12.644066 13.133947 8.985458 10.101526 10 C 7.263332 5.821094 6.005604 4.045661 2.083411 11 C 6.608041 3.979050 5.086386 3.773155 1.344488 12 C 4.095984 3.021590 5.801622 2.419241 1.447227 13 C 4.035456 2.884464 4.879120 1.403985 2.488319 14 C 2.848646 2.997903 5.891173 2.440962 3.846010 15 C 3.717987 3.810214 5.632249 2.952154 5.045049 16 C 1.733638 4.214199 7.179387 2.945299 4.277633 17 C 1.718209 6.316240 9.540534 4.987840 5.936217 18 C 2.539791 6.325456 8.793026 4.081110 5.338720 19 C 8.192153 11.532631 12.240039 7.956193 9.109935 20 C 3.986314 7.606271 9.485939 4.748458 6.030614 21 C 4.704680 8.678572 10.823489 6.058279 6.999658 22 C 6.078961 9.901279 11.615132 6.939421 7.898164 23 C 6.761057 10.172153 11.201848 6.741601 7.946433 24 C 6.292580 9.280157 9.915507 5.595444 7.107245 25 C 4.975559 7.967162 8.986408 4.466730 6.100753 26 C 5.264336 2.374255 3.622486 2.358095 2.978487 27 C 6.429130 3.622802 2.346780 2.645315 3.597948 28 C 7.599277 4.075310 1.344366 4.029623 4.598274 29 C 7.842111 3.614905 2.351111 4.943149 5.072236 30 C 6.921822 2.342385 3.607844 4.795046 4.651279 31 C 5.597995 1.354938 4.065018 3.684367 3.641949 32 H 8.062071 6.895980 6.635594 4.773073 3.124956 33 H 6.769669 3.354368 4.881478 4.250880 2.133451 34 H 4.132127 4.782641 5.735365 0.973935 3.229639 35 H 2.847939 2.274837 6.229787 3.357116 4.116276 36 H 2.454289 7.226777 10.619344 6.050441 6.861472 37 H 4.432646 8.681719 11.345425 6.559144 7.245907 38 H 6.777964 10.755499 12.654107 7.956344 8.735989 39 H 7.115129 9.726019 9.761223 5.784378 7.439469 40 H 4.914725 7.361731 7.994560 3.630754 5.624803 41 H 6.572043 4.511425 2.587426 2.246504 3.717452 42 H 8.876327 4.501173 2.595685 5.986469 6.034165 43 H 7.360525 2.554940 4.506250 5.764470 5.385206 44 H 4.132518 2.332613 6.142806 3.360191 2.075688 45 H 3.539622 3.866588 6.737621 2.711277 2.044941 46 H 4.209268 4.652937 5.517734 2.613226 5.167183 47 H 3.468045 4.386195 6.609980 3.937028 5.954482 48 H 4.613116 3.476632 4.914480 3.345844 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466326 6.425794 0.000000 9 N 9.122008 11.216196 7.624810 0.000000 10 C 1.319994 1.359451 5.751763 9.905693 0.000000 11 C 2.203583 1.321108 5.646288 11.277273 2.087861 12 C 2.437074 3.601743 3.345014 9.963155 3.473961 13 C 3.301825 4.374590 2.956514 9.969811 4.273089 14 C 4.629215 5.867736 2.474661 10.037620 5.725454 15 C 5.747599 6.877199 3.182669 10.375772 6.759778 16 C 4.751696 6.433611 1.302750 8.885384 6.010588 17 C 6.074905 8.066710 2.305096 7.760353 7.393105 18 C 5.271941 7.377797 1.379617 6.862358 6.578193 19 C 8.198933 10.349707 6.482548 1.159762 9.067983 20 C 5.635788 7.863743 2.463307 5.387726 6.864631 21 C 6.519866 8.772203 3.726310 4.831176 7.710821 22 C 7.227642 9.482907 4.871055 3.508569 8.311915 23 C 7.153128 9.366172 5.079815 2.595339 8.141993 24 C 6.354336 8.517847 4.247545 3.509690 7.340639 25 C 5.544678 7.727594 2.868406 4.832475 6.661558 26 C 3.999054 4.278364 4.421819 11.311967 4.595107 27 C 4.340774 4.331414 5.189453 11.487490 4.671020 28 C 5.404058 4.863835 6.540566 12.802520 5.484750 29 C 6.097745 5.325599 7.210184 13.886431 6.163840 30 C 5.860400 5.278644 6.682698 13.750804 6.106277 31 C 4.879474 4.774077 5.351744 12.528701 5.370869 32 H 2.099126 2.151192 6.384372 9.622137 1.080776 33 H 3.231718 2.148385 6.121993 12.214995 3.147496 34 H 3.256574 5.001633 1.932128 8.131685 4.376079 35 H 5.106173 6.103928 3.316627 10.931520 6.142491 36 H 6.946004 8.964533 3.347761 7.718094 8.253379 37 H 6.884484 9.092592 4.065613 5.634829 8.101375 38 H 8.045818 10.285344 5.828039 3.490534 9.100178 39 H 6.616677 8.665336 4.887760 3.492553 7.480070 40 H 5.157785 7.224695 2.525027 5.646189 6.244929 41 H 4.131905 4.405679 4.940072 10.687241 4.474647 42 H 7.034187 6.032949 8.284963 14.889209 6.972309 43 H 6.659129 5.958163 7.441034 14.659796 6.880398 44 H 3.261385 3.970530 4.038081 10.876908 4.124673 45 H 2.518835 4.195168 2.735903 9.114904 3.753242 46 H 5.642723 6.904561 3.002812 9.652495 6.638807 47 H 6.654685 7.874638 3.486489 10.575506 7.730458 48 H 6.076217 6.861464 4.185280 11.332503 6.939963 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344134 1.553578 0.000000 14 C 4.760929 2.549601 1.563919 0.000000 15 C 5.838103 3.921388 2.560049 1.535504 0.000000 16 C 5.441896 2.967701 2.521311 1.506430 2.487559 17 C 7.219156 4.774159 4.810569 3.917153 4.684450 18 C 6.664588 4.354503 4.256952 3.669096 4.360142 19 C 10.323151 8.892355 8.891063 8.910296 9.277713 20 C 7.366849 5.318000 5.262201 4.931705 5.495546 21 C 8.335789 6.337891 6.492813 6.137826 6.787531 22 C 9.205793 7.409729 7.555125 7.334374 7.902882 23 C 9.208373 7.603583 7.589353 7.528764 7.943023 24 C 8.340472 6.779582 6.571208 6.589635 6.879530 25 C 7.376877 5.594085 5.323375 5.230150 5.568461 26 C 3.218089 2.512290 1.526221 2.538060 3.003944 27 C 3.600995 3.567156 2.532941 3.629298 3.682733 28 C 4.234298 4.701991 3.806365 4.779177 4.685959 29 C 4.540737 5.063715 4.350782 5.133817 5.127434 30 C 4.237543 4.383098 3.849034 4.427698 4.660370 31 C 3.580653 3.107860 2.563037 3.125066 3.626182 32 H 3.131382 4.460439 5.201306 6.634646 7.614206 33 H 1.080494 2.855928 3.535355 4.813846 5.836649 34 H 4.362708 2.651994 1.924590 2.492045 3.080526 35 H 4.876571 2.751077 2.166611 1.092192 2.154731 36 H 8.143472 5.732239 5.869601 4.953860 5.684384 37 H 8.574706 6.486748 6.781573 6.303530 7.067478 38 H 10.033873 8.262162 8.511588 8.263930 8.883476 39 H 8.593253 7.242997 6.916122 7.065042 7.216699 40 H 6.843587 5.128155 4.620087 4.608404 4.789593 41 H 3.903622 3.806580 2.724851 3.871202 3.833406 42 H 5.364322 6.108246 5.433626 6.185575 6.095505 43 H 4.894741 5.066192 4.698290 5.102188 5.373537 44 H 2.736704 1.090444 2.190122 2.809600 4.228221 45 H 3.309674 1.090354 2.180553 2.760707 4.197407 46 H 6.018531 4.219274 2.780654 2.169152 1.091989 47 H 6.795587 4.715986 3.511013 2.171885 1.092396 48 H 5.800433 4.242642 2.824535 2.173884 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735257 6.613941 5.702600 0.000000 20 C 3.596533 2.537558 1.474720 4.227964 0.000000 21 C 4.717025 3.034930 2.503584 3.719744 1.400148 22 C 5.972979 4.411735 3.775516 2.453609 2.420846 23 C 6.316620 5.202924 4.267032 1.435577 2.792388 24 C 5.538277 4.939193 3.764729 2.454093 2.420862 25 C 4.155597 3.756527 2.486780 3.720525 1.399736 26 C 3.866617 6.243167 5.749480 10.262267 6.751164 27 C 4.882605 7.241875 6.556930 10.503507 7.366944 28 C 6.138328 8.535595 7.910954 11.839791 8.748547 29 C 6.585649 8.991113 8.552283 12.884196 9.541134 30 C 5.873828 8.213036 7.955467 12.697162 9.080790 31 C 4.527285 6.847139 6.598101 11.453750 7.747833 32 H 6.805553 8.009982 7.106850 8.879652 7.184122 33 H 5.698550 7.610901 7.192365 11.229882 8.046725 34 H 2.457995 4.200514 3.180662 7.074639 3.776406 35 H 2.119981 4.266771 4.328935 9.790775 5.699071 36 H 3.489964 1.079758 2.208548 6.611139 2.939760 37 H 4.822928 2.753664 2.729101 4.584935 2.160949 38 H 6.859841 5.077517 4.648858 2.674882 3.403761 39 H 6.179769 5.875613 4.633393 2.675718 3.403881 40 H 3.777947 4.022716 2.686189 4.594122 2.150690 41 H 4.904757 7.145192 6.286113 9.746344 6.909143 42 H 7.650925 10.058967 9.630197 13.903084 10.613132 43 H 6.517113 8.771349 8.654339 13.588175 9.854694 44 H 3.358056 5.097000 4.952322 9.789596 6.060356 45 H 2.577476 3.928661 3.507276 8.031073 4.422294 46 H 2.771913 4.807075 4.203502 8.591510 5.103894 47 H 2.697660 4.501493 4.416771 9.467788 5.611430 48 H 3.440309 5.716745 5.412956 10.250660 6.539056 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407682 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007194 9.044289 9.000880 7.907693 6.705018 27 C 8.681524 9.584465 9.342082 8.136481 7.060629 28 C 10.064732 10.967884 10.702907 9.477268 8.425701 29 C 10.819723 11.822549 11.684549 10.514469 9.381449 30 C 10.294130 11.397385 11.421897 10.345915 9.123434 31 C 8.937383 10.064971 10.149457 9.123967 7.869191 32 H 7.940724 8.373414 8.098338 7.350640 6.863340 33 H 9.044896 10.002151 10.062770 9.176481 8.129752 34 H 5.095217 5.981322 5.821105 4.711793 3.530221 35 H 6.793316 8.061532 8.386159 7.534943 6.162560 36 H 2.942468 4.261714 5.272141 5.280897 4.280837 37 H 1.084442 2.133520 3.385784 3.873020 3.401674 38 H 2.147063 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395352 3.872500 3.390966 2.142656 1.083569 41 H 8.242457 9.030485 8.656140 7.397802 6.423755 42 H 11.897789 12.889506 12.723577 11.533896 10.422749 43 H 11.020919 12.176339 12.284298 11.254745 9.999556 44 H 6.997723 8.150155 8.470754 7.718434 6.494128 45 H 5.340745 6.428817 6.725075 6.024380 4.851016 46 H 6.462646 7.449651 7.320045 6.160129 4.928724 47 H 6.816854 7.974113 8.116846 7.144067 5.827895 48 H 7.844606 8.946752 8.938864 7.825373 6.543237 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394848 2.378989 2.720686 2.393950 1.384266 32 H 5.566447 5.501275 6.282311 7.050994 7.103000 33 H 3.044374 3.530703 3.905651 3.892688 3.446265 34 H 3.196986 3.608853 4.993298 5.876878 5.635216 35 H 2.757780 4.039494 4.998066 5.054815 4.098671 36 H 7.296742 8.317011 9.605659 10.030722 9.208116 37 H 8.305072 9.120028 10.488726 11.129235 10.479334 38 H 10.015576 10.600523 11.984772 12.809254 12.338369 39 H 8.135302 8.179788 9.467720 10.597819 10.570811 40 H 5.900523 6.141396 7.484841 8.489605 8.322639 41 H 2.145857 1.081633 2.146140 3.402918 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750527 3.990063 4.925216 4.984124 4.055976 45 H 3.461273 4.469456 5.690252 6.121071 5.430039 46 H 3.332345 3.678573 4.771544 5.477308 5.249546 47 H 4.010732 4.743417 5.667727 5.991373 5.427291 48 H 2.669077 3.205889 3.957442 4.272412 3.877657 31 32 33 34 35 31 C 0.000000 32 H 6.408657 0.000000 33 H 2.985935 4.162238 0.000000 34 H 4.435175 5.011805 4.928214 0.000000 35 H 2.823043 7.125890 4.723247 3.494286 0.000000 36 H 7.844633 8.822963 8.540619 5.240513 5.211900 37 H 9.100580 8.398289 9.217970 5.625587 6.805894 38 H 10.991397 9.119272 10.834712 7.002000 8.928476 39 H 9.425152 7.399252 9.455141 4.997839 8.072664 40 H 7.126284 6.511857 7.555916 2.755378 5.623738 41 H 3.366939 5.159990 4.110273 3.168630 4.522102 42 H 3.386795 7.810734 4.654778 6.930191 6.062233 43 H 2.135498 7.896106 3.966702 6.556843 4.571293 44 H 2.819301 5.160292 2.701172 3.632108 2.565221 45 H 4.112939 4.601905 3.798859 2.537840 3.069248 46 H 4.259609 7.385589 6.174179 2.651963 3.061317 47 H 4.434040 8.584025 6.759041 3.894343 2.513395 48 H 3.078344 7.834930 5.639207 3.746454 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726990 2.457854 0.000000 39 H 6.291331 4.956958 4.302716 0.000000 40 H 4.746934 4.297680 4.956360 2.472530 0.000000 41 H 8.220927 8.792509 10.068850 7.338587 5.459802 42 H 11.094676 12.212318 13.880690 11.576555 9.511238 43 H 9.717293 11.122338 13.085502 11.532114 9.240383 44 H 5.987241 7.000758 8.946532 8.243109 6.076006 45 H 4.834334 5.445718 7.240986 6.599245 4.560195 46 H 5.818003 6.900202 8.476779 6.381348 4.041105 47 H 5.393512 7.007570 8.908222 7.555045 5.156868 48 H 6.714573 8.126177 9.937398 8.086606 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518973 0.000000 44 H 4.472690 5.980987 4.535928 0.000000 45 H 4.538772 7.176199 6.086176 1.772236 0.000000 46 H 3.518023 6.437422 6.084134 4.762100 4.409451 47 H 4.912118 6.911107 6.007969 4.909451 4.851855 48 H 3.563585 5.173874 4.576166 4.425147 4.755284 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5128497859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4703952905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000005 0.000002 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2952 903. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3670 3509. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 0.000001364 0.000001677 2 9 0.000000291 0.000001941 0.000001509 3 9 -0.000001384 -0.000000017 -0.000000544 4 8 0.000000400 0.000000190 -0.000002089 5 7 -0.000000087 -0.000000211 0.000000516 6 7 0.000002589 -0.000001989 0.000001364 7 7 0.000001089 -0.000001804 0.000000297 8 7 -0.000000525 -0.000000629 0.000000426 9 7 0.000000063 -0.000003034 -0.000002329 10 6 0.000000014 -0.000000399 -0.000002116 11 6 0.000004056 0.000000589 -0.000000031 12 6 0.000001962 -0.000000336 0.000000316 13 6 -0.000000231 0.000001186 0.000001782 14 6 0.000000522 0.000001026 -0.000000157 15 6 -0.000001374 0.000001017 0.000000660 16 6 -0.000000323 0.000001807 0.000000709 17 6 0.000000351 0.000000912 0.000000769 18 6 -0.000000926 0.000000449 0.000000252 19 6 -0.000000821 -0.000001950 -0.000000732 20 6 -0.000000196 -0.000000630 0.000000249 21 6 0.000001099 -0.000001175 -0.000000007 22 6 -0.000000066 -0.000000961 -0.000001267 23 6 0.000000198 -0.000002017 -0.000001685 24 6 -0.000001235 -0.000001433 -0.000001408 25 6 0.000000331 -0.000001453 -0.000000676 26 6 -0.000000157 0.000000141 0.000000430 27 6 -0.000000447 -0.000000156 -0.000000029 28 6 -0.000001249 0.000000440 -0.000000692 29 6 -0.000000850 0.000001013 0.000000489 30 6 0.000000281 0.000000974 0.000000797 31 6 0.000000151 0.000000852 0.000000010 32 1 0.000001765 -0.000002542 -0.000000966 33 1 0.000001810 -0.000000013 0.000000459 34 1 -0.000001408 -0.000000160 0.000000180 35 1 -0.000000421 0.000001692 0.000000724 36 1 0.000000704 0.000001133 0.000000398 37 1 0.000000626 0.000000043 0.000000346 38 1 0.000000666 -0.000001220 -0.000000540 39 1 -0.000000716 -0.000002087 -0.000001514 40 1 -0.000000729 -0.000001018 -0.000001001 41 1 -0.000001079 -0.000000267 -0.000000376 42 1 -0.000000722 0.000000964 0.000000554 43 1 -0.000000066 0.000002059 0.000001356 44 1 0.000000705 0.000001025 0.000000545 45 1 0.000001125 0.000000363 0.000000931 46 1 -0.000002015 0.000001146 -0.000000075 47 1 -0.000001921 0.000001678 0.000000424 48 1 -0.000001594 0.000001497 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004056 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001975 RMS 0.000000379 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 52 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= -1.00D-11 DEPred=-3.55D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00202 0.00279 0.00476 0.00578 Eigenvalues --- 0.00725 0.00825 0.00882 0.01022 0.01167 Eigenvalues --- 0.01545 0.01597 0.01703 0.01813 0.01920 Eigenvalues --- 0.01982 0.02008 0.02106 0.02130 0.02157 Eigenvalues --- 0.02163 0.02182 0.02200 0.02226 0.02299 Eigenvalues --- 0.02333 0.02393 0.02524 0.02586 0.02876 Eigenvalues --- 0.02979 0.03235 0.03496 0.03873 0.04147 Eigenvalues --- 0.04351 0.04708 0.05064 0.05219 0.05419 Eigenvalues --- 0.05611 0.05899 0.06455 0.06526 0.07145 Eigenvalues --- 0.07799 0.08135 0.08774 0.09064 0.10318 Eigenvalues --- 0.11599 0.12029 0.12735 0.12816 0.14109 Eigenvalues --- 0.14200 0.15044 0.15164 0.15414 0.15522 Eigenvalues --- 0.15891 0.15912 0.15928 0.16019 0.17028 Eigenvalues --- 0.17537 0.17930 0.18285 0.18864 0.19977 Eigenvalues --- 0.20446 0.20999 0.21622 0.21823 0.22181 Eigenvalues --- 0.22335 0.22769 0.23088 0.23544 0.23832 Eigenvalues --- 0.24072 0.24802 0.25733 0.26952 0.27394 Eigenvalues --- 0.27707 0.28201 0.29097 0.29768 0.30685 Eigenvalues --- 0.31366 0.32585 0.33434 0.33689 0.34007 Eigenvalues --- 0.34214 0.34493 0.34696 0.34850 0.35035 Eigenvalues --- 0.35263 0.35430 0.35468 0.35561 0.35606 Eigenvalues --- 0.35616 0.35849 0.35976 0.36577 0.37054 Eigenvalues --- 0.37262 0.37930 0.38518 0.39059 0.40576 Eigenvalues --- 0.41561 0.42303 0.42851 0.43122 0.43366 Eigenvalues --- 0.43925 0.44975 0.45612 0.46388 0.46965 Eigenvalues --- 0.47944 0.48378 0.49237 0.49841 0.49966 Eigenvalues --- 0.50887 0.51270 0.52505 0.53181 0.58689 Eigenvalues --- 0.60453 0.64342 1.29956 Eigenvalue 1 is 7.13D-08 Eigenvector: D59 D57 D56 D54 D62 1 -0.25844 -0.25606 -0.24908 -0.24669 -0.22345 D60 D58 D55 D37 D61 1 -0.22107 -0.22040 -0.21104 0.19428 -0.18541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-7.37725685D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06065 0.19549 0.24779 0.19806 0.29800 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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D51 -1.06641 0.00000 0.00000 0.00000 0.00000 -1.06640 D52 -2.13162 0.00000 0.00000 0.00001 0.00001 -2.13161 D53 1.04243 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00613 0.00000 0.00000 0.00001 0.00001 1.00614 D55 3.10287 0.00000 0.00001 0.00001 0.00001 3.10288 D56 -1.08934 0.00000 0.00001 0.00001 0.00002 -1.08933 D57 -1.13242 0.00000 0.00000 0.00001 0.00001 -1.13240 D58 0.96432 0.00000 0.00000 0.00001 0.00001 0.96433 D59 3.05529 0.00000 0.00000 0.00001 0.00001 3.05531 D60 3.08407 0.00000 0.00000 0.00001 0.00001 3.08408 D61 -1.10238 0.00000 0.00000 0.00001 0.00001 -1.10237 D62 0.98859 0.00000 0.00001 0.00001 0.00002 0.98861 D63 2.36913 0.00000 0.00000 0.00000 0.00000 2.36913 D64 -0.78763 0.00000 -0.00001 0.00000 -0.00001 -0.78764 D65 -1.76539 0.00000 0.00000 0.00000 0.00000 -1.76539 D66 1.36103 0.00000 -0.00001 0.00000 -0.00001 1.36102 D67 0.30912 0.00000 0.00000 0.00000 0.00000 0.30912 D68 -2.84764 0.00000 -0.00001 0.00000 -0.00001 -2.84765 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13786 0.00000 -0.00001 0.00000 0.00000 3.13786 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 -0.00001 0.00000 0.00000 -0.02656 D73 2.83220 0.00000 -0.00001 -0.00001 -0.00001 2.83219 D74 -0.30739 0.00000 0.00000 -0.00001 -0.00001 -0.30739 D75 -0.32080 0.00000 0.00000 -0.00001 -0.00001 -0.32081 D76 2.82280 0.00000 0.00001 -0.00001 0.00000 2.82279 D77 3.13208 0.00000 0.00001 0.00000 0.00001 3.13209 D78 -0.02835 0.00000 0.00001 0.00000 0.00000 -0.02835 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 -0.00001 0.00000 -0.00001 -3.13573 D82 -0.00035 0.00000 -0.00001 0.00000 -0.00001 -0.00036 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 0.00000 -0.00001 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00001 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00000 -0.00001 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00001 0.00001 0.00001 3.14122 D94 0.00260 0.00000 0.00000 0.00000 0.00001 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00001 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00001 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00001 0.00160 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00023 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 -0.00001 0.00031 D121 3.13189 0.00000 0.00000 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.109579D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992625 7.927638 6.675693 2 9 0 -2.010693 10.811512 2.836256 3 9 0 2.407162 9.474645 -0.004192 4 8 0 1.072936 8.393810 4.466373 5 7 0 1.118794 11.166273 5.086165 6 7 0 2.148007 10.902821 5.922795 7 7 0 2.708305 12.540794 4.467685 8 7 0 -0.510845 7.358528 6.485690 9 7 0 3.788344 4.283067 11.980798 10 6 0 3.072180 11.751603 5.513089 11 6 0 1.473266 12.138040 4.227288 12 6 0 -0.104774 10.395541 5.143719 13 6 0 -0.064915 9.168883 4.191183 14 6 0 -1.364985 8.318333 4.370706 15 6 0 -1.372406 7.102769 3.432559 16 6 0 -1.498524 7.858765 5.799096 17 6 0 -2.208932 7.236707 8.039759 18 6 0 -0.890529 7.008270 7.764950 19 6 0 2.997318 4.745839 11.270046 20 6 0 0.110092 6.430801 8.681515 21 6 0 -0.108066 6.400860 10.064238 22 6 0 0.832889 5.846116 10.916732 23 6 0 2.017501 5.318110 10.390647 24 6 0 2.251327 5.350674 9.011674 25 6 0 1.300999 5.904238 8.167963 26 6 0 0.060035 9.653238 2.749261 27 6 0 1.185288 9.327919 1.994027 28 6 0 1.309295 9.803240 0.698684 29 6 0 0.347726 10.603635 0.104557 30 6 0 -0.780535 10.934478 0.846693 31 6 0 -0.902825 10.458339 2.140730 32 1 0 4.040905 11.807736 5.989007 33 1 0 0.809267 12.516244 3.463394 34 1 0 0.910301 7.951765 5.318838 35 1 0 -2.220215 8.955212 4.134375 36 1 0 -2.757275 7.023210 8.945085 37 1 0 -1.011131 6.828714 10.485462 38 1 0 0.658499 5.828351 11.986342 39 1 0 3.170255 4.942085 8.607147 40 1 0 1.476042 5.926000 7.098847 41 1 0 1.959716 8.708923 2.426500 42 1 0 0.479573 10.958120 -0.910430 43 1 0 -1.564778 11.557493 0.433678 44 1 0 -0.944820 11.045865 4.897807 45 1 0 -0.212263 10.060389 6.175704 46 1 0 -0.492014 6.482618 3.613555 47 1 0 -2.267969 6.499884 3.599374 48 1 0 -1.364266 7.424912 2.388895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901244 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650505 4.243976 4.788978 0.000000 5 N 5.469837 3.870612 5.516632 2.841267 0.000000 6 N 5.987042 5.179753 6.102132 3.093878 1.352270 7 N 7.658793 5.284025 5.430436 4.457792 2.190519 8 N 2.553276 5.243187 7.423698 2.767276 4.371878 9 N 9.349256 12.644054 13.133931 8.985446 10.101534 10 C 7.263347 5.821066 6.005595 4.045660 2.083409 11 C 6.608052 3.979022 5.086379 3.773153 1.344489 12 C 4.095995 3.021580 5.801625 2.419240 1.447225 13 C 4.035463 2.884460 4.879122 1.403985 2.488318 14 C 2.848652 2.997902 5.891170 2.440965 3.846011 15 C 3.717987 3.810218 5.632246 2.952161 5.045052 16 C 1.733639 4.214197 7.179388 2.945307 4.277643 17 C 1.718208 6.316247 9.540537 4.987849 5.936242 18 C 2.539789 6.325460 8.793028 4.081118 5.338750 19 C 8.192152 11.532623 12.240030 7.956187 9.109951 20 C 3.986313 7.606274 9.485938 4.748462 6.030647 21 C 4.704676 8.678570 10.823485 6.058277 6.999683 22 C 6.078956 9.901273 11.615126 6.939417 7.898185 23 C 6.761056 10.172150 11.201844 6.741599 7.946459 24 C 6.292582 9.280159 9.915507 5.595449 7.107281 25 C 4.975563 7.967167 8.986408 4.466738 6.100794 26 C 5.264342 2.374254 3.622486 2.358092 2.978484 27 C 6.429133 3.622802 2.346781 2.645313 3.597956 28 C 7.599278 4.075309 1.344367 4.029620 4.598276 29 C 7.842113 3.614904 2.351111 4.943146 5.072231 30 C 6.921825 2.342385 3.607843 4.795042 4.651269 31 C 5.598000 1.354938 4.065017 3.684363 3.641937 32 H 8.062087 6.895951 6.635576 4.773065 3.124953 33 H 6.769678 3.354338 4.881470 4.250876 2.133451 34 H 4.132126 4.782633 5.735365 0.973936 3.229655 35 H 2.847950 2.274833 6.229781 3.357117 4.116269 36 H 2.454286 7.226784 10.619346 6.050449 6.861497 37 H 4.432640 8.681714 11.345418 6.559138 7.245923 38 H 6.777958 10.755490 12.654098 7.956336 8.736002 39 H 7.115134 9.726026 9.761228 5.784389 7.439510 40 H 4.914733 7.361741 7.994563 3.630771 5.624853 41 H 6.572041 4.511422 2.587432 2.246499 3.717464 42 H 8.876330 4.501174 2.595682 5.986466 6.034159 43 H 7.360526 2.554938 4.506251 5.764465 5.385188 44 H 4.132520 2.332595 6.142810 3.360189 2.075688 45 H 3.539637 3.866582 6.737626 2.711280 2.044942 46 H 4.209255 4.652946 5.517748 2.613239 5.167195 47 H 3.468046 4.386191 6.609973 3.937040 5.954485 48 H 4.613125 3.476645 4.914463 3.345838 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466359 6.425820 0.000000 9 N 9.122021 11.216213 7.624809 0.000000 10 C 1.319994 1.359448 5.751794 9.905715 0.000000 11 C 2.203584 1.321107 5.646310 11.277283 2.087856 12 C 2.437071 3.601742 3.345030 9.963150 3.473957 13 C 3.301824 4.374585 2.956518 9.969800 4.273084 14 C 4.629219 5.867731 2.474659 10.037614 5.725453 15 C 5.747606 6.877195 3.182658 10.375763 6.759779 16 C 4.751712 6.433620 1.302750 8.885383 6.010601 17 C 6.074936 8.066739 2.305097 7.760355 7.393138 18 C 5.271979 7.377831 1.379618 6.862358 6.578233 19 C 8.198955 10.349733 6.482547 1.159762 9.068014 20 C 5.635831 7.863783 2.463307 5.387725 6.864679 21 C 6.519899 8.772238 3.726307 4.831176 7.710861 22 C 7.227670 9.482938 4.871052 3.508572 8.311953 23 C 7.153163 9.366208 5.079816 2.595339 8.142036 24 C 6.354384 8.517893 4.247548 3.509687 7.340694 25 C 5.544731 7.727642 2.868411 4.832473 6.661615 26 C 3.999050 4.278352 4.421821 11.311954 4.595095 27 C 4.340779 4.331412 5.189452 11.487474 4.671017 28 C 5.404058 4.863825 6.540563 12.802504 5.484740 29 C 6.097739 5.325580 7.210182 13.886416 6.163822 30 C 5.860389 5.278621 6.682697 13.750790 6.106256 31 C 4.879463 4.774055 5.351744 12.528688 5.370848 32 H 2.099123 2.151190 6.384401 9.622162 1.080775 33 H 3.231719 2.148383 6.122010 12.215002 3.147492 34 H 3.256596 5.001647 1.932131 8.131678 4.376097 35 H 5.106171 6.103917 3.316629 10.931518 6.142483 36 H 6.946036 8.964564 3.347762 7.718100 8.253414 37 H 6.884507 9.092618 4.065607 5.634830 8.101404 38 H 8.045837 10.285369 5.828034 3.490539 9.100207 39 H 6.616730 8.665386 4.887768 3.492544 7.480129 40 H 5.157847 7.224748 2.525038 5.646186 6.244992 41 H 4.131915 4.405685 4.940067 10.687222 4.474652 42 H 7.034180 6.032928 8.284961 14.889193 6.972290 43 H 6.659112 5.958131 7.441031 14.659781 6.880369 44 H 3.261386 3.970534 4.038089 10.876904 4.124673 45 H 2.518834 4.195170 2.735927 9.114902 3.753242 46 H 5.642738 6.904569 3.002788 9.652474 6.638818 47 H 6.654696 7.874634 3.486485 10.575514 7.730462 48 H 6.076212 6.861447 4.185268 11.332484 6.939949 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344129 1.553577 0.000000 14 C 4.760924 2.549602 1.563919 0.000000 15 C 5.838099 3.921390 2.560053 1.535504 0.000000 16 C 5.441903 2.967708 2.521314 1.506431 2.487556 17 C 7.219182 4.774177 4.810577 3.917156 4.684443 18 C 6.664617 4.354523 4.256958 3.669096 4.360131 19 C 10.323169 8.892356 8.891057 8.910292 9.277706 20 C 7.366882 5.318019 5.262204 4.931703 5.495532 21 C 8.335816 6.337902 6.492810 6.137822 6.787518 22 C 9.205816 7.409734 7.555120 7.334369 7.902870 23 C 9.208400 7.603592 7.589352 7.528761 7.943014 24 C 8.340508 6.779600 6.571212 6.589636 6.879521 25 C 7.376915 5.594109 5.323383 5.230152 5.568449 26 C 3.218078 2.512290 1.526222 2.538058 3.003943 27 C 3.600995 3.567161 2.532943 3.629293 3.682726 28 C 4.234291 4.701994 3.806365 4.779170 4.685951 29 C 4.540721 5.063715 4.350782 5.133811 5.127428 30 C 4.237523 4.383096 3.849033 4.427692 4.660365 31 C 3.580633 3.107856 2.563036 3.125062 3.626180 32 H 3.131377 4.460433 5.201295 6.634642 7.614202 33 H 1.080494 2.855931 3.535350 4.813838 5.836639 34 H 4.362718 2.651996 1.924585 2.492038 3.080519 35 H 4.876559 2.751074 2.166610 1.092192 2.154732 36 H 8.143499 5.732257 5.869608 4.953863 5.684376 37 H 8.574725 6.486753 6.781567 6.303524 7.067465 38 H 10.033890 8.262161 8.511579 8.263922 8.883464 39 H 8.593293 7.243019 6.916132 7.065047 7.216695 40 H 6.843632 5.128187 4.620102 4.608410 4.789584 41 H 3.903628 3.806583 2.724849 3.871193 3.833396 42 H 5.364306 6.108246 5.433626 6.185569 6.095499 43 H 4.894714 5.066185 4.698286 5.102182 5.373533 44 H 2.736711 1.090446 2.190117 2.809591 4.228213 45 H 3.309678 1.090356 2.180555 2.760715 4.197416 46 H 6.018537 4.219279 2.780663 2.169149 1.091988 47 H 6.795580 4.715989 3.511016 2.171886 1.092396 48 H 5.800418 4.242642 2.824533 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735257 6.613942 5.702600 0.000000 20 C 3.596534 2.537559 1.474721 4.227963 0.000000 21 C 4.717022 3.034929 2.503582 3.719742 1.400148 22 C 5.972976 4.411734 3.775513 2.453608 2.420845 23 C 6.316620 5.202924 4.267032 1.435577 2.792387 24 C 5.538281 4.939195 3.764731 2.454093 2.420861 25 C 4.155603 3.756531 2.486785 3.720525 1.399737 26 C 3.866618 6.243173 5.749484 10.262260 6.751165 27 C 4.882604 7.241877 6.556931 10.503497 7.366942 28 C 6.138325 8.535596 7.910954 11.839782 8.748544 29 C 6.585646 8.991115 8.552283 12.884187 9.541133 30 C 5.873824 8.213040 7.955469 12.697154 9.080790 31 C 4.527283 6.847144 6.598105 11.453742 7.747834 32 H 6.805564 8.010016 7.106890 8.879687 7.184171 33 H 5.698553 7.610923 7.192389 11.229896 8.046753 34 H 2.457994 4.200516 3.180666 7.074636 3.776408 35 H 2.119983 4.266780 4.328940 9.790775 5.699075 36 H 3.489965 1.079757 2.208548 6.611143 2.939763 37 H 4.822922 2.753661 2.729097 4.584932 2.160949 38 H 6.859835 5.077514 4.648855 2.674881 3.403760 39 H 6.179779 5.875617 4.633398 2.675716 3.403881 40 H 3.777959 4.022723 2.686197 4.594123 2.150693 41 H 4.904752 7.145189 6.286109 9.746331 6.909136 42 H 7.650922 10.058969 9.630198 13.903074 10.613130 43 H 6.517108 8.771351 8.654340 13.588165 9.854693 44 H 3.358052 5.097011 4.952336 9.789597 6.060370 45 H 2.577489 3.928686 3.507304 8.031076 4.422319 46 H 2.771901 4.807051 4.203475 8.591490 5.103864 47 H 2.697662 4.501490 4.416766 9.467795 5.611426 48 H 3.440309 5.716743 5.412946 10.250644 6.539040 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414116 2.788949 2.407747 1.386147 0.000000 26 C 8.007191 9.044283 9.000877 7.907695 6.705022 27 C 8.681518 9.584457 9.342076 8.136480 7.060629 28 C 10.064726 10.967876 10.702901 9.477266 8.425700 29 C 10.819719 11.822542 11.684544 10.514468 9.381449 30 C 10.294127 11.397379 11.421893 10.345916 9.123436 31 C 8.937380 10.064965 10.149453 9.123968 7.869195 32 H 7.940767 8.373455 8.098385 7.350698 6.863397 33 H 9.044919 10.002170 10.062792 9.176510 8.129784 34 H 5.095214 5.981318 5.821106 4.711800 3.530230 35 H 6.793318 8.061531 8.386160 7.534947 6.162566 36 H 2.942471 4.261716 5.272144 5.280900 4.280842 37 H 1.084442 2.133518 3.385782 3.873020 3.401676 38 H 2.147061 1.083879 2.157191 3.407921 3.872800 39 H 3.872793 3.408040 2.156644 1.083982 2.147729 40 H 3.395355 3.872502 3.390967 2.142656 1.083570 41 H 8.242447 9.030473 8.656130 7.397797 6.423750 42 H 11.897785 12.889498 12.723571 11.533894 10.422748 43 H 11.020915 12.176332 12.284293 11.254745 9.999557 44 H 6.997731 8.150159 8.470762 7.718449 6.494147 45 H 5.340759 6.428825 6.725087 6.024402 4.851046 46 H 6.462617 7.449624 7.320022 6.160106 4.928697 47 H 6.816851 7.974112 8.116849 7.144068 5.827893 48 H 7.844592 8.946736 8.938848 7.825355 6.543219 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442928 2.786013 2.380966 1.390395 0.000000 31 C 1.394847 2.378989 2.720685 2.393949 1.384266 32 H 5.566430 5.501264 6.282294 7.050970 7.102975 33 H 3.044362 3.530701 3.905642 3.892670 3.446241 34 H 3.196981 3.608849 4.993294 5.876873 5.635209 35 H 2.757775 4.039487 4.998056 5.054805 4.098661 36 H 7.296747 8.317013 9.605660 10.030724 9.208120 37 H 8.305067 9.120020 10.488718 11.129228 10.479329 38 H 10.015567 10.600512 11.984761 12.809245 12.338360 39 H 8.135309 8.179792 9.467723 10.597823 10.570816 40 H 5.900532 6.141399 7.484844 8.489609 8.322645 41 H 2.145854 1.081632 2.146142 3.402920 3.867539 42 H 3.907949 3.404623 2.147425 1.083162 2.162386 43 H 3.410005 3.868921 3.377563 2.162369 1.083405 44 H 2.750527 3.990068 4.925220 4.984124 4.055974 45 H 3.461276 4.469462 5.690256 6.121073 5.430039 46 H 3.332355 3.678580 4.771553 5.477318 5.249554 47 H 4.010727 4.743406 5.667714 5.991358 5.427276 48 H 2.669069 3.205867 3.957422 4.272400 3.877651 31 32 33 34 35 31 C 0.000000 32 H 6.408633 0.000000 33 H 2.985912 4.162233 0.000000 34 H 4.435168 5.011818 4.928220 0.000000 35 H 2.823035 7.125880 4.723232 3.494279 0.000000 36 H 7.844638 8.823000 8.540642 5.240515 5.211909 37 H 9.100575 8.398323 9.217987 5.625580 6.805893 38 H 10.991388 9.119306 10.834726 7.001993 8.928473 39 H 9.425157 7.399314 9.455175 4.997853 8.072672 40 H 7.126292 6.511919 7.555952 2.755398 5.623747 41 H 3.366937 5.159985 4.110277 3.168624 4.522092 42 H 3.386795 7.810708 4.654759 6.930186 6.062223 43 H 2.135497 7.896074 3.966670 6.556835 4.571283 44 H 2.819296 5.160292 2.701180 3.632106 2.565207 45 H 4.112938 4.601903 3.798864 2.537847 3.069253 46 H 4.259617 7.385594 6.174181 2.651955 3.061315 47 H 4.434030 8.584027 6.759027 3.894344 2.513392 48 H 3.078342 7.834910 5.639189 3.746438 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726991 2.457851 0.000000 39 H 6.291335 4.956957 4.302714 0.000000 40 H 4.746940 4.297683 4.956361 2.472532 0.000000 41 H 8.220924 8.792496 10.068835 7.338588 5.459801 42 H 11.094678 12.212311 13.880680 11.576558 9.511241 43 H 9.717295 11.122331 13.085491 11.532118 9.240389 44 H 5.987253 7.000760 8.946531 8.243129 6.076032 45 H 4.834358 5.445726 7.240987 6.599271 4.560235 46 H 5.817978 6.900172 8.476751 6.381333 4.041080 47 H 5.393508 7.007566 8.908222 7.555052 5.156867 48 H 6.714572 8.126165 9.937383 8.086592 5.700679 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472694 5.980987 4.535919 0.000000 45 H 4.538776 7.176200 6.086172 1.772237 0.000000 46 H 3.518026 6.437432 6.084143 4.762096 4.409458 47 H 4.912107 6.911091 6.007954 4.909439 4.851866 48 H 3.563559 5.173861 4.576167 4.425141 4.755289 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729801 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122561615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698016610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000004 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3490 3406. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3646 3540. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000811 0.000002015 0.000000514 2 9 0.000000235 0.000001842 0.000001123 3 9 -0.000001682 -0.000000405 -0.000000398 4 8 -0.000000761 -0.000000989 0.000000275 5 7 0.000001970 -0.000000524 0.000000677 6 7 0.000002434 -0.000000522 -0.000000725 7 7 0.000001505 -0.000001117 -0.000000635 8 7 -0.000000756 -0.000000013 0.000001134 9 7 -0.000000500 -0.000002873 -0.000002167 10 6 0.000001779 -0.000002759 0.000000771 11 6 0.000000909 0.000000440 -0.000000224 12 6 -0.000000995 0.000000405 0.000000387 13 6 0.000000477 0.000000470 -0.000000024 14 6 -0.000000761 0.000001590 0.000000588 15 6 -0.000000866 0.000001280 0.000000386 16 6 0.000000235 0.000000722 0.000000870 17 6 0.000000754 0.000001025 0.000000506 18 6 0.000000843 0.000000223 -0.000000822 19 6 -0.000000381 -0.000002586 -0.000001431 20 6 0.000000103 -0.000000477 0.000000031 21 6 0.000000091 -0.000000248 -0.000000798 22 6 0.000001089 -0.000001636 -0.000000355 23 6 0.000000210 -0.000001744 -0.000001482 24 6 -0.000000548 -0.000001487 -0.000000562 25 6 -0.000001240 -0.000000971 -0.000000955 26 6 -0.000000837 -0.000000055 0.000000977 27 6 -0.000000810 0.000000433 0.000000109 28 6 -0.000000743 0.000000935 -0.000001003 29 6 -0.000000515 0.000000424 0.000000505 30 6 -0.000000116 0.000001658 0.000001157 31 6 -0.000000136 0.000001340 -0.000000100 32 1 0.000002217 -0.000001907 -0.000000523 33 1 0.000001740 -0.000000001 0.000000596 34 1 -0.000000288 -0.000000091 -0.000000601 35 1 -0.000000206 0.000001336 0.000000938 36 1 0.000000504 0.000000974 0.000000987 37 1 0.000000602 -0.000000168 0.000000162 38 1 0.000000613 -0.000001293 -0.000000397 39 1 -0.000000764 -0.000002043 -0.000001824 40 1 -0.000000929 -0.000000890 -0.000000528 41 1 -0.000000480 -0.000000467 -0.000000594 42 1 -0.000000787 0.000001108 0.000000547 43 1 0.000000010 0.000001832 0.000001063 44 1 0.000001564 0.000000777 0.000001038 45 1 0.000001447 0.000000281 0.000000187 46 1 -0.000001787 0.000000793 -0.000000218 47 1 -0.000001830 0.000001865 0.000000493 48 1 -0.000001802 0.000001501 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001069 RMS 0.000000249 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 53 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 5.82D-11 DEPred=-1.11D-10 R=-5.25D-01 Trust test=-5.25D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00271 0.00413 0.00566 0.00680 Eigenvalues --- 0.00831 0.00857 0.01084 0.01197 0.01547 Eigenvalues --- 0.01654 0.01714 0.01826 0.01911 0.01956 Eigenvalues --- 0.02034 0.02054 0.02115 0.02138 0.02157 Eigenvalues --- 0.02189 0.02200 0.02212 0.02264 0.02300 Eigenvalues --- 0.02353 0.02373 0.02524 0.02728 0.02894 Eigenvalues --- 0.03102 0.03380 0.03712 0.03982 0.04364 Eigenvalues --- 0.04568 0.04881 0.04969 0.05323 0.05516 Eigenvalues --- 0.05745 0.05887 0.06575 0.07130 0.07559 Eigenvalues --- 0.07987 0.08346 0.08897 0.09095 0.10750 Eigenvalues --- 0.12145 0.12208 0.12833 0.13498 0.14116 Eigenvalues --- 0.14421 0.15122 0.15432 0.15541 0.15543 Eigenvalues --- 0.15866 0.15931 0.15956 0.16208 0.17085 Eigenvalues --- 0.18071 0.18312 0.18574 0.19010 0.20725 Eigenvalues --- 0.20763 0.21870 0.21913 0.22036 0.22377 Eigenvalues --- 0.22641 0.22711 0.23140 0.23568 0.24031 Eigenvalues --- 0.24266 0.24774 0.25409 0.27009 0.27243 Eigenvalues --- 0.28112 0.28366 0.29291 0.30388 0.30945 Eigenvalues --- 0.31690 0.32885 0.32929 0.33729 0.33881 Eigenvalues --- 0.34209 0.34413 0.34622 0.35008 0.35125 Eigenvalues --- 0.35347 0.35438 0.35492 0.35586 0.35614 Eigenvalues --- 0.35754 0.35940 0.36075 0.36565 0.37025 Eigenvalues --- 0.37252 0.38190 0.38962 0.39334 0.40822 Eigenvalues --- 0.41134 0.42400 0.42872 0.43283 0.43871 Eigenvalues --- 0.44703 0.45471 0.45874 0.46132 0.46787 Eigenvalues --- 0.47848 0.48338 0.48869 0.50107 0.50475 Eigenvalues --- 0.51047 0.51448 0.53143 0.53352 0.58918 Eigenvalues --- 0.61353 0.64855 1.28279 Eigenvalue 1 is 1.18D-06 Eigenvector: D65 D63 D67 D59 D62 1 0.25059 0.24623 0.23202 -0.21914 -0.21286 D57 D60 D73 D56 D16 1 -0.21214 -0.20586 -0.19883 -0.19319 -0.19005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-3.24413307D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.41781 0.21812 -0.01966 0.11498 0.26875 Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00001 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 -0.00001 2.78681 R32 2.71285 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00001 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00001 0.00001 2.15124 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00001 0.00001 1.90154 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00001 1.93092 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A22 1.92941 0.00000 0.00000 0.00001 0.00001 1.92942 A23 1.86923 0.00000 0.00000 0.00001 0.00001 1.86924 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 -0.00001 -0.00001 1.92740 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00001 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92864 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89888 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 -0.00001 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11349 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10006 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00001 0.00001 2.08863 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14224 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12787 0.00000 0.00000 -0.00003 -0.00002 3.12784 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 -0.00001 -0.00001 -3.11272 D5 1.25628 0.00000 -0.00001 0.00001 0.00000 1.25628 D6 -0.85776 0.00000 0.00000 0.00000 0.00000 -0.85776 D7 -2.95837 0.00000 0.00000 0.00001 0.00000 -2.95837 D8 0.00532 0.00000 0.00000 -0.00001 -0.00001 0.00531 D9 3.08614 0.00000 0.00000 0.00001 0.00002 3.08616 D10 -0.00647 0.00000 0.00000 0.00000 0.00001 -0.00646 D11 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14111 D12 -3.08076 0.00000 0.00000 -0.00002 -0.00002 -3.08078 D13 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D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.378002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992647 7.927604 6.675676 2 9 0 -2.010685 10.811520 2.836273 3 9 0 2.407138 9.474614 -0.004207 4 8 0 1.072937 8.393804 4.466380 5 7 0 1.118820 11.166262 5.086159 6 7 0 2.148020 10.902821 5.922806 7 7 0 2.708338 12.540779 4.467692 8 7 0 -0.510852 7.358533 6.485701 9 7 0 3.788390 4.283151 11.980801 10 6 0 3.072203 11.751596 5.513106 11 6 0 1.473302 12.138026 4.227279 12 6 0 -0.104757 10.395546 5.143715 13 6 0 -0.064908 9.168879 4.191186 14 6 0 -1.364983 8.318348 4.370713 15 6 0 -1.372420 7.102788 3.432559 16 6 0 -1.498526 7.858772 5.799103 17 6 0 -2.208956 7.236652 8.039739 18 6 0 -0.890547 7.008241 7.764944 19 6 0 2.997344 4.745888 11.270048 20 6 0 0.110071 6.430781 8.681513 21 6 0 -0.108087 6.400839 10.064236 22 6 0 0.832878 5.846109 10.916733 23 6 0 2.017506 5.318132 10.390649 24 6 0 2.251331 5.350706 9.011674 25 6 0 1.300986 5.904242 8.167962 26 6 0 0.060031 9.653228 2.749260 27 6 0 1.185279 9.327907 1.994019 28 6 0 1.309283 9.803227 0.698676 29 6 0 0.347717 10.603633 0.104557 30 6 0 -0.780538 10.934485 0.846702 31 6 0 -0.902826 10.458339 2.140735 32 1 0 4.040921 11.807731 5.989040 33 1 0 0.809308 12.516231 3.463381 34 1 0 0.910302 7.951764 5.318850 35 1 0 -2.220207 8.955234 4.134385 36 1 0 -2.757305 7.023130 8.945056 37 1 0 -1.011163 6.828673 10.485452 38 1 0 0.658489 5.828338 11.986344 39 1 0 3.170272 4.942147 8.607144 40 1 0 1.476027 5.926015 7.098847 41 1 0 1.959712 8.708907 2.426478 42 1 0 0.479565 10.958124 -0.910427 43 1 0 -1.564777 11.557508 0.433693 44 1 0 -0.944799 11.045873 4.897811 45 1 0 -0.212242 10.060394 6.175700 46 1 0 -0.492010 6.482645 3.613514 47 1 0 -2.267970 6.499894 3.599401 48 1 0 -1.364327 7.424948 2.388901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901249 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650517 4.243975 4.788987 0.000000 5 N 5.469885 3.870612 5.516635 2.841260 0.000000 6 N 5.987085 5.179755 6.102164 3.093889 1.352269 7 N 7.658839 5.284037 5.430467 4.457796 2.190517 8 N 2.553280 5.243181 7.423703 2.767278 4.371882 9 N 9.349270 12.644022 13.133909 8.985415 10.101481 10 C 7.263394 5.821077 6.005639 4.045672 2.083411 11 C 6.608101 3.979031 5.086383 3.773150 1.344491 12 C 4.096042 3.021571 5.801623 2.419239 1.447224 13 C 4.035482 2.884460 4.879119 1.403982 2.488319 14 C 2.848654 2.997890 5.891160 2.440962 3.846006 15 C 3.717965 3.810201 5.632226 2.952165 5.045047 16 C 1.733642 4.214190 7.179385 2.945307 4.277650 17 C 1.718212 6.316253 9.540538 4.987857 5.936292 18 C 2.539795 6.325460 8.793032 4.081124 5.338781 19 C 8.192164 11.532598 12.240017 7.956163 9.109914 20 C 3.986316 7.606268 9.485945 4.748464 6.030665 21 C 4.704682 8.678562 10.823492 6.058276 6.999701 22 C 6.078966 9.901262 11.615131 6.939411 7.898188 23 C 6.761065 10.172131 11.201838 6.741582 7.946438 24 C 6.292583 9.280133 9.915493 5.595423 7.107246 25 C 4.975559 7.967148 8.986405 4.466725 6.100782 26 C 5.264349 2.374253 3.622485 2.358098 2.978490 27 C 6.429139 3.622801 2.346779 2.645324 3.597957 28 C 7.599283 4.075312 1.344365 4.029631 4.598277 29 C 7.842115 3.614906 2.351112 4.943156 5.072229 30 C 6.921828 2.342386 3.607845 4.795049 4.651266 31 C 5.598005 1.354939 4.065016 3.684368 3.641941 32 H 8.062130 6.895964 6.635638 4.773083 3.124955 33 H 6.769727 3.354350 4.881461 4.250872 2.133453 34 H 4.132139 4.782632 5.735375 0.973938 3.229648 35 H 2.847955 2.274817 6.229769 3.357115 4.116264 36 H 2.454291 7.226796 10.619348 6.050458 6.861558 37 H 4.432643 8.681709 11.345428 6.559141 7.245956 38 H 6.777972 10.755482 12.654106 7.956333 8.736011 39 H 7.115132 9.725987 9.761198 5.784347 7.439449 40 H 4.914721 7.361716 7.994554 3.630750 5.624829 41 H 6.572060 4.511427 2.587417 2.246522 3.717472 42 H 8.876332 4.501177 2.595684 5.986475 6.034154 43 H 7.360528 2.554941 4.506253 5.764471 5.385185 44 H 4.132565 2.332590 6.142810 3.360188 2.075691 45 H 3.539692 3.866570 6.737621 2.711269 2.044938 46 H 4.209267 4.652917 5.517684 2.613229 5.167178 47 H 3.467994 4.386192 6.609961 3.937030 5.954477 48 H 4.613082 3.476606 4.914473 3.345872 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466367 6.425825 0.000000 9 N 9.121960 11.216138 7.624801 0.000000 10 C 1.319995 1.359448 5.751802 9.905639 0.000000 11 C 2.203585 1.321107 5.646316 11.277225 2.087861 12 C 2.437071 3.601741 3.345039 9.963118 3.473959 13 C 3.301835 4.374593 2.956521 9.969772 4.273098 14 C 4.629221 5.867732 2.474663 10.037605 5.725458 15 C 5.747615 6.877197 3.182669 10.375778 6.759790 16 C 4.751720 6.433627 1.302749 8.885378 6.010611 17 C 6.074985 8.066788 2.305091 7.760368 7.393188 18 C 5.272012 7.377861 1.379614 6.862363 6.578265 19 C 8.198912 10.349681 6.482540 1.159763 9.067961 20 C 5.635853 7.863800 2.463302 5.387732 6.864699 21 C 6.519916 8.772253 3.726300 4.831187 7.710877 22 C 7.227671 9.482937 4.871045 3.508580 8.311951 23 C 7.153139 9.366179 5.079808 2.595342 8.142007 24 C 6.354349 8.517851 4.247537 3.509692 7.340654 25 C 5.544725 7.727630 2.868400 4.832480 6.661607 26 C 3.999071 4.278374 4.421823 11.311929 4.595124 27 C 4.340806 4.331433 5.189460 11.487453 4.671051 28 C 5.404084 4.863849 6.540572 12.802483 5.484775 29 C 6.097756 5.325599 7.210188 13.886393 6.163849 30 C 5.860400 5.278636 6.682699 13.750764 6.106276 31 C 4.879477 4.774075 5.351744 12.528662 5.370871 32 H 2.099124 2.151194 6.384409 9.622072 1.080777 33 H 3.231720 2.148385 6.122016 12.214949 3.147496 34 H 3.256601 5.001647 1.932134 8.131648 4.376103 35 H 5.106168 6.103916 3.316630 10.931507 6.142484 36 H 6.946093 8.964625 3.347757 7.718119 8.253474 37 H 6.884537 9.092650 4.065597 5.634844 8.101436 38 H 8.045841 10.285372 5.828029 3.490547 9.100209 39 H 6.616668 8.665313 4.887752 3.492550 7.480059 40 H 5.157833 7.224727 2.525024 5.646194 6.244977 41 H 4.131952 4.405705 4.940089 10.687210 4.474691 42 H 7.034194 6.032942 8.284968 14.889169 6.972313 43 H 6.659118 5.958145 7.441032 14.659754 6.880385 44 H 3.261381 3.970536 4.038091 10.876867 4.124674 45 H 2.518825 4.195163 2.735931 9.114867 3.753235 46 H 5.642743 6.904552 3.002831 9.652518 6.638818 47 H 6.654694 7.874635 3.486467 10.575506 7.730465 48 H 6.076238 6.861465 4.185284 11.332517 6.939981 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344133 1.553581 0.000000 14 C 4.760921 2.549599 1.563914 0.000000 15 C 5.838093 3.921388 2.560046 1.535505 0.000000 16 C 5.441912 2.967718 2.521317 1.506434 2.487558 17 C 7.219233 4.774224 4.810593 3.917155 4.684423 18 C 6.664649 4.354554 4.256969 3.669097 4.360126 19 C 10.323129 8.892334 8.891036 8.910285 9.277718 20 C 7.366901 5.318037 5.262208 4.931702 5.495533 21 C 8.335836 6.337919 6.492814 6.137819 6.787518 22 C 9.205821 7.409741 7.555118 7.334367 7.902876 23 C 9.208379 7.603581 7.589338 7.528755 7.943023 24 C 8.340472 6.779577 6.571189 6.589624 6.879527 25 C 7.376905 5.594103 5.323370 5.230143 5.568451 26 C 3.218088 2.512291 1.526222 2.538047 3.003924 27 C 3.600997 3.567160 2.532942 3.629286 3.682713 28 C 4.234292 4.701992 3.806366 4.779165 4.685938 29 C 4.540720 5.063709 4.350783 5.133805 5.127415 30 C 4.237523 4.383088 3.849034 4.427686 4.660352 31 C 3.580642 3.107853 2.563037 3.125052 3.626162 32 H 3.131384 4.460435 5.201312 6.634649 7.614220 33 H 1.080494 2.855931 3.535352 4.813835 5.836630 34 H 4.362716 2.651997 1.924586 2.492041 3.080531 35 H 4.876556 2.751069 2.166606 1.092192 2.154729 36 H 8.143563 5.732312 5.869627 4.953864 5.684354 37 H 8.574761 6.486779 6.781575 6.303519 7.067457 38 H 10.033901 8.262173 8.511581 8.263923 8.883470 39 H 8.593229 7.242977 6.916093 7.065028 7.216700 40 H 6.843609 5.128170 4.620081 4.608396 4.789584 41 H 3.903631 3.806594 2.724858 3.871199 3.833395 42 H 5.364299 6.108238 5.433627 6.185565 6.095489 43 H 4.894714 5.066175 4.698288 5.102176 5.373521 44 H 2.736717 1.090443 2.190122 2.809588 4.228208 45 H 3.309676 1.090354 2.180551 2.760708 4.197412 46 H 6.018512 4.219274 2.780643 2.169156 1.091990 47 H 6.795578 4.715985 3.511008 2.171885 1.092395 48 H 5.800420 4.242638 2.824538 2.173877 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226560 1.365975 0.000000 19 C 7.735252 6.613952 5.702604 0.000000 20 C 3.596529 2.537555 1.474718 4.227969 0.000000 21 C 4.717016 3.034934 2.503582 3.719751 1.400147 22 C 5.972972 4.411741 3.775516 2.453616 2.420847 23 C 6.316615 5.202930 4.267032 1.435579 2.792390 24 C 5.538270 4.939192 3.764725 2.454097 2.420861 25 C 4.155592 3.756521 2.486775 3.720531 1.399734 26 C 3.866616 6.243181 5.749490 10.262242 6.751169 27 C 4.882605 7.241885 6.556941 10.503484 7.366952 28 C 6.138327 8.535603 7.910963 11.839769 8.748553 29 C 6.585646 8.991120 8.552290 12.884172 9.541139 30 C 5.873823 8.213046 7.955474 12.697136 9.080792 31 C 4.527280 6.847151 6.598110 11.453723 7.747835 32 H 6.805573 8.010061 7.106920 8.879624 7.184189 33 H 5.698563 7.610973 7.192420 11.229861 8.046771 34 H 2.457996 4.200522 3.180670 7.074612 3.776408 35 H 2.119986 4.266783 4.328942 9.790767 5.699072 36 H 3.489963 1.079758 2.208546 6.611158 2.939758 37 H 4.822913 2.753665 2.729095 4.584944 2.160945 38 H 6.859834 5.077527 4.648860 2.674887 3.403764 39 H 6.179763 5.875611 4.633389 2.675720 3.403880 40 H 3.777942 4.022704 2.686181 4.594129 2.150688 41 H 4.904767 7.145209 6.286132 9.746328 6.909159 42 H 7.650923 10.058974 9.630205 13.903059 10.613137 43 H 6.517106 8.771356 8.654343 13.588146 9.854693 44 H 3.358059 5.097055 4.952360 9.789571 6.060381 45 H 2.577497 3.928743 3.507340 8.031052 4.422338 46 H 2.771931 4.807068 4.203505 8.591533 5.103901 47 H 2.697644 4.501433 4.416725 9.467782 5.611392 48 H 3.440304 5.716714 5.412942 10.250673 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407685 1.399595 0.000000 24 C 2.788821 2.426249 1.399038 0.000000 25 C 2.414114 2.788951 2.407751 1.386149 0.000000 26 C 8.007195 9.044283 9.000866 7.907675 6.705012 27 C 8.681527 9.584462 9.342071 8.136466 7.060626 28 C 10.064735 10.967882 10.702897 9.477254 8.425698 29 C 10.819724 11.822544 11.684537 10.514453 9.381444 30 C 10.294128 11.397377 11.421882 10.345897 9.123428 31 C 8.937381 10.064962 10.149441 9.123948 7.869183 32 H 7.940779 8.373447 8.098349 7.350654 6.863390 33 H 9.044938 10.002176 10.062773 9.176477 8.129773 34 H 5.095210 5.981309 5.821087 4.711773 3.530214 35 H 6.793314 8.061528 8.386153 7.534934 6.162555 36 H 2.942476 4.261726 5.272151 5.280898 4.280830 37 H 1.084441 2.133524 3.385788 3.873020 3.401671 38 H 2.147067 1.083880 2.157193 3.407923 3.872803 39 H 3.872795 3.408043 2.156647 1.083982 2.147729 40 H 3.395351 3.872503 3.390970 2.142658 1.083568 41 H 8.242470 9.030492 8.656137 7.397794 6.423760 42 H 11.897790 12.889501 12.723565 11.533880 10.422744 43 H 11.020914 12.176328 12.284280 11.254725 9.999546 44 H 6.997741 8.150159 8.470746 7.718422 6.494136 45 H 5.340777 6.428831 6.725074 6.024376 4.851037 46 H 6.462655 7.449666 7.320063 6.160141 4.928730 47 H 6.816817 7.974086 8.116829 7.144048 5.827864 48 H 7.844597 8.946751 8.938872 7.825381 6.543240 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824976 2.428797 1.385004 0.000000 30 C 2.442929 2.786012 2.380968 1.390396 0.000000 31 C 1.394848 2.378988 2.720686 2.393949 1.384266 32 H 5.566465 5.501310 6.282343 7.051010 7.103004 33 H 3.044366 3.530692 3.905632 3.892659 3.446235 34 H 3.196988 3.608862 4.993307 5.876884 5.635218 35 H 2.757762 4.039478 4.998048 5.054796 4.098651 36 H 7.296759 8.317023 9.605668 10.030732 9.208129 37 H 8.305073 9.120031 10.488729 11.129234 10.479331 38 H 10.015570 10.600521 11.984770 12.809249 12.338361 39 H 8.135274 8.179762 9.467695 10.597793 10.570784 40 H 5.900514 6.141390 7.484836 8.489599 8.322630 41 H 2.145861 1.081633 2.146135 3.402916 3.867540 42 H 3.907950 3.404622 2.147424 1.083163 2.162388 43 H 3.410006 3.868921 3.377564 2.162369 1.083405 44 H 2.750530 3.990068 4.925220 4.984120 4.055968 45 H 3.461272 4.469458 5.690251 6.121065 5.430028 46 H 3.332309 3.678529 4.771499 5.477267 5.249512 47 H 4.010717 4.743399 5.667712 5.991363 5.427284 48 H 2.669062 3.205881 3.957432 4.272395 3.877634 31 32 33 34 35 31 C 0.000000 32 H 6.408662 0.000000 33 H 2.985919 4.162241 0.000000 34 H 4.435174 5.011827 4.928217 0.000000 35 H 2.823022 7.125883 4.723230 3.494280 0.000000 36 H 7.844650 8.823056 8.540705 5.240522 5.211915 37 H 9.100578 8.398350 9.218021 5.625578 6.805888 38 H 10.991388 9.119300 10.834738 7.001986 8.928473 39 H 9.425123 7.399239 9.455114 4.997813 8.072652 40 H 7.126274 6.511907 7.555929 2.755375 5.623731 41 H 3.366941 5.160038 4.110269 3.168650 4.522095 42 H 3.386795 7.810745 4.654742 6.930197 6.062216 43 H 2.135496 7.896097 3.966666 6.556842 4.571273 44 H 2.819295 5.160291 2.701190 3.632105 2.565202 45 H 4.112931 4.601894 3.798865 2.537837 3.069245 46 H 4.259576 7.385603 6.174149 2.651973 3.061317 47 H 4.434029 8.584033 6.759027 3.894335 2.513401 48 H 3.078316 7.834954 5.639181 3.746475 2.474069 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.727008 2.457861 0.000000 39 H 6.291331 4.956957 4.302718 0.000000 40 H 4.746920 4.297674 4.956363 2.472534 0.000000 41 H 8.220946 8.792522 10.068857 7.338567 5.459804 42 H 11.094686 12.212318 13.880685 11.576530 9.511232 43 H 9.717305 11.122331 13.085490 11.532086 9.240373 44 H 5.987306 7.000779 8.946535 8.243084 6.076011 45 H 4.834424 5.445756 7.240998 6.599225 4.560213 46 H 5.817992 6.900203 8.476795 6.381363 4.041108 47 H 5.393446 7.007522 8.908196 7.555035 5.156838 48 H 6.714537 8.126156 9.937397 8.086621 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950530 2.518979 0.000000 44 H 4.472704 5.980982 4.535912 0.000000 45 H 4.538784 7.176190 6.086160 1.772232 0.000000 46 H 3.517987 6.437384 6.084104 4.762089 4.409461 47 H 4.912105 6.911101 6.007965 4.909438 4.851855 48 H 3.563594 5.173861 4.576142 4.425126 4.755283 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774415 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320453 0.0729804 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5109390961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4684846451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000016 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3672 3582. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000002711 0.000000861 0.000001959 2 9 0.000000377 0.000001931 0.000000293 3 9 -0.000000656 0.000000018 -0.000001138 4 8 0.000000513 -0.000002659 0.000000832 5 7 0.000001484 0.000002324 -0.000000073 6 7 0.000003041 -0.000001502 -0.000000797 7 7 0.000002319 -0.000000228 -0.000001801 8 7 0.000000603 0.000000700 -0.000002318 9 7 -0.000001881 -0.000002532 -0.000003465 10 6 -0.000000202 -0.000002859 0.000000933 11 6 0.000002118 -0.000001134 0.000002398 12 6 0.000001015 -0.000003216 0.000000357 13 6 -0.000001664 0.000004520 0.000000854 14 6 -0.000001107 -0.000000938 0.000002595 15 6 -0.000000905 0.000001472 0.000001236 16 6 -0.000001422 0.000000858 -0.000001438 17 6 -0.000002257 0.000001425 0.000001222 18 6 -0.000001490 0.000001178 0.000001121 19 6 -0.000000580 -0.000001678 -0.000001213 20 6 0.000000264 -0.000000137 0.000000796 21 6 0.000002164 -0.000002718 0.000000888 22 6 0.000001110 -0.000001255 -0.000002414 23 6 -0.000000486 -0.000001194 -0.000002435 24 6 -0.000001801 -0.000001806 0.000000006 25 6 0.000002365 -0.000001570 0.000000792 26 6 0.000001520 0.000000488 0.000000828 27 6 0.000000250 -0.000000286 -0.000000608 28 6 -0.000003423 0.000001158 -0.000000205 29 6 0.000000220 0.000000664 0.000000512 30 6 0.000000636 0.000000676 0.000000343 31 6 -0.000000067 0.000001478 0.000001616 32 1 0.000001351 -0.000001745 -0.000001446 33 1 0.000002109 -0.000000223 0.000000320 34 1 -0.000000435 0.000000954 -0.000002479 35 1 -0.000000423 0.000001522 0.000001273 36 1 0.000000646 0.000001126 0.000000417 37 1 0.000000217 0.000000260 0.000001085 38 1 0.000000457 -0.000001062 -0.000000883 39 1 -0.000000866 -0.000002344 -0.000001604 40 1 -0.000000449 -0.000001379 -0.000001271 41 1 -0.000001502 -0.000000450 0.000000299 42 1 -0.000001225 0.000000908 0.000000691 43 1 -0.000000156 0.000002172 0.000001023 44 1 0.000000525 0.000002140 0.000000086 45 1 0.000001188 0.000000191 0.000001353 46 1 -0.000002967 0.000001698 -0.000000122 47 1 -0.000001908 0.000001282 0.000000403 48 1 -0.000001330 0.000000916 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004520 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003169 RMS 0.000000741 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 54 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 2.27D-10 DEPred=-4.38D-11 R=-5.19D+00 Trust test=-5.19D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 0 Eigenvalues --- 0.00006 0.00203 0.00306 0.00418 0.00650 Eigenvalues --- 0.00736 0.00842 0.00906 0.01090 0.01458 Eigenvalues --- 0.01586 0.01680 0.01769 0.01931 0.01969 Eigenvalues --- 0.02026 0.02089 0.02129 0.02149 0.02156 Eigenvalues --- 0.02177 0.02201 0.02230 0.02249 0.02324 Eigenvalues --- 0.02369 0.02413 0.02508 0.02619 0.02767 Eigenvalues --- 0.03047 0.03369 0.03668 0.03861 0.04173 Eigenvalues --- 0.04611 0.04742 0.05141 0.05292 0.05383 Eigenvalues --- 0.05531 0.05805 0.06234 0.06510 0.07021 Eigenvalues --- 0.07384 0.08017 0.08572 0.09118 0.10963 Eigenvalues --- 0.11286 0.12328 0.13329 0.13649 0.14169 Eigenvalues --- 0.14444 0.15197 0.15425 0.15501 0.15760 Eigenvalues --- 0.15904 0.15918 0.15982 0.16189 0.17735 Eigenvalues --- 0.18008 0.18299 0.18769 0.19377 0.20428 Eigenvalues --- 0.20783 0.21612 0.21724 0.22038 0.22275 Eigenvalues --- 0.22547 0.22758 0.22970 0.23812 0.24024 Eigenvalues --- 0.24212 0.24856 0.25882 0.27206 0.27458 Eigenvalues --- 0.28059 0.28898 0.29598 0.30659 0.31437 Eigenvalues --- 0.31714 0.32975 0.33510 0.33553 0.34115 Eigenvalues --- 0.34404 0.34577 0.34839 0.35046 0.35269 Eigenvalues --- 0.35419 0.35453 0.35509 0.35577 0.35608 Eigenvalues --- 0.35857 0.35902 0.36172 0.36554 0.36755 Eigenvalues --- 0.37357 0.38242 0.38911 0.39164 0.40255 Eigenvalues --- 0.41366 0.42558 0.43207 0.43465 0.44033 Eigenvalues --- 0.44672 0.45262 0.45876 0.46612 0.47025 Eigenvalues --- 0.47876 0.48396 0.48811 0.49481 0.50147 Eigenvalues --- 0.50790 0.51420 0.52541 0.53436 0.58514 Eigenvalues --- 0.60187 0.65008 1.23034 Eigenvalue 1 is 6.37D-05 Eigenvector: D15 D18 D16 D19 D14 1 -0.24255 -0.24025 -0.22804 -0.22574 -0.22552 D17 D34 D63 D31 D65 1 -0.22322 -0.18645 0.17580 -0.16495 0.16399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-2.69922215D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03428 0.02534 0.10539 0.45710 0.37789 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00001 0.00000 0.00001 2.65315 R6 1.84048 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00001 2.78682 R32 2.71285 0.00000 -0.00001 0.00000 -0.00001 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 -0.00001 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 -0.00001 0.00000 -0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86167 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.893865D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.927599 6.675679 2 9 0 -2.010696 10.811526 2.836257 3 9 0 2.407142 9.474632 -0.004205 4 8 0 1.072923 8.393798 4.466363 5 7 0 1.118808 11.166257 5.086177 6 7 0 2.148013 10.902793 5.922813 7 7 0 2.708339 12.540758 4.467704 8 7 0 -0.510843 7.358524 6.485685 9 7 0 3.788347 4.283119 11.980827 10 6 0 3.072199 11.751562 5.513113 11 6 0 1.473297 12.138019 4.227300 12 6 0 -0.104771 10.395537 5.143722 13 6 0 -0.064921 9.168884 4.191180 14 6 0 -1.364994 8.318340 4.370705 15 6 0 -1.372426 7.102788 3.432542 16 6 0 -1.498526 7.858757 5.799091 17 6 0 -2.208935 7.236669 8.039744 18 6 0 -0.890527 7.008252 7.764939 19 6 0 2.997324 4.745883 11.270065 20 6 0 0.110095 6.430798 8.681511 21 6 0 -0.108073 6.400853 10.064232 22 6 0 0.832886 5.846123 10.916733 23 6 0 2.017510 5.318141 10.390656 24 6 0 2.251347 5.350710 9.011686 25 6 0 1.301014 5.904255 8.167968 26 6 0 0.060028 9.653241 2.749259 27 6 0 1.185279 9.327923 1.994021 28 6 0 1.309282 9.803240 0.698676 29 6 0 0.347715 10.603638 0.104552 30 6 0 -0.780541 10.934488 0.846694 31 6 0 -0.902831 10.458348 2.140729 32 1 0 4.040920 11.807689 5.989038 33 1 0 0.809307 12.516228 3.463401 34 1 0 0.910289 7.951760 5.318831 35 1 0 -2.220224 8.955221 4.134386 36 1 0 -2.757273 7.023155 8.945070 37 1 0 -1.011150 6.828690 10.485448 38 1 0 0.658488 5.828354 11.986342 39 1 0 3.170286 4.942141 8.607163 40 1 0 1.476063 5.926020 7.098854 41 1 0 1.959710 8.708927 2.426490 42 1 0 0.479559 10.958125 -0.910434 43 1 0 -1.564782 11.557507 0.433679 44 1 0 -0.944807 11.045874 4.897813 45 1 0 -0.212263 10.060382 6.175705 46 1 0 -0.492029 6.482636 3.613513 47 1 0 -2.267985 6.499900 3.599362 48 1 0 -1.364306 7.424945 2.388882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901264 0.000000 3 F 8.727642 5.419668 0.000000 4 O 4.650502 4.243979 4.788980 0.000000 5 N 5.469860 3.870629 5.516646 2.841268 0.000000 6 N 5.987056 5.179770 6.102158 3.093885 1.352271 7 N 7.658816 5.284047 5.430453 4.457787 2.190518 8 N 2.553278 5.243195 7.423693 2.767267 4.371866 9 N 9.349252 12.644055 13.133945 8.985453 10.101496 10 C 7.263363 5.821086 6.005623 4.045660 2.083409 11 C 6.608080 3.979044 5.086388 3.773148 1.344490 12 C 4.096018 3.021587 5.801631 2.419243 1.447227 13 C 4.035471 2.884463 4.879122 1.403985 2.488319 14 C 2.848648 2.997905 5.891168 2.440960 3.846011 15 C 3.717973 3.810207 5.632229 2.952156 5.045050 16 C 1.733639 4.214208 7.179383 2.945298 4.277644 17 C 1.718209 6.316263 9.540533 4.987844 5.936253 18 C 2.539791 6.325470 8.793023 4.081112 5.338745 19 C 8.192148 11.532623 12.240039 7.956190 9.109912 20 C 3.986314 7.606281 9.485938 4.748460 6.030630 21 C 4.704671 8.678573 10.823486 6.058277 6.999667 22 C 6.078953 9.901275 11.615130 6.939418 7.898161 23 C 6.761055 10.172151 11.201846 6.741598 7.946422 24 C 6.292584 9.280164 9.915508 5.595447 7.107239 25 C 4.975566 7.967174 8.986408 4.466736 6.100762 26 C 5.264348 2.374255 3.622487 2.358093 2.978492 27 C 6.429136 3.622802 2.346781 2.645315 3.597960 28 C 7.599281 4.075310 1.344366 4.029623 4.598289 29 C 7.842119 3.614904 2.351111 4.943149 5.072249 30 C 6.921835 2.342384 3.607843 4.795044 4.651286 31 C 5.598012 1.354938 4.065017 3.684365 3.641953 32 H 8.062100 6.895971 6.635612 4.773070 3.124953 33 H 6.769712 3.354361 4.881462 4.250865 2.133451 34 H 4.132121 4.782634 5.735366 0.973935 3.229644 35 H 2.847945 2.274842 6.229787 3.357115 4.116275 36 H 2.454291 7.226805 10.619343 6.050444 6.861512 37 H 4.432631 8.681715 11.345419 6.559138 7.245918 38 H 6.777953 10.755491 12.654104 7.956339 8.735982 39 H 7.115137 9.726027 9.761226 5.784383 7.439457 40 H 4.914737 7.361751 7.994561 3.630765 5.624818 41 H 6.572046 4.511425 2.587427 2.246505 3.717462 42 H 8.876334 4.501172 2.595684 5.986468 6.034177 43 H 7.360540 2.554938 4.506250 5.764467 5.385208 44 H 4.132559 2.332606 6.142812 3.360192 2.075688 45 H 3.539660 3.866586 6.737631 2.711282 2.044941 46 H 4.209252 4.652931 5.517710 2.613230 5.167189 47 H 3.468021 4.386187 6.609958 3.937030 5.954483 48 H 4.613106 3.476621 4.914458 3.345846 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466339 6.425801 0.000000 9 N 9.121969 11.216150 7.624811 0.000000 10 C 1.319993 1.359450 5.751770 9.905646 0.000000 11 C 2.203585 1.321106 5.646298 11.277237 2.087858 12 C 2.437074 3.601744 3.345027 9.963134 3.473959 13 C 3.301829 4.374582 2.956518 9.969803 4.273084 14 C 4.629218 5.867731 2.474663 10.037624 5.725451 15 C 5.747606 6.877188 3.182672 10.375802 6.759775 16 C 4.751707 6.433618 1.302751 8.885385 6.010594 17 C 6.074937 8.066747 2.305095 7.760346 7.393138 18 C 5.271964 7.377819 1.379616 6.862356 6.578214 19 C 8.198901 10.349672 6.482548 1.159763 9.067946 20 C 5.635802 7.863755 2.463309 5.387722 6.864644 21 C 6.519873 8.772214 3.726307 4.831172 7.710830 22 C 7.227635 9.482902 4.871052 3.508565 8.311909 23 C 7.153111 9.366151 5.079816 2.595338 8.141971 24 C 6.354325 8.517828 4.247552 3.509689 7.340621 25 C 5.544684 7.727593 2.868415 4.832473 6.661558 26 C 3.999063 4.278359 4.421821 11.311959 4.595107 27 C 4.340792 4.331411 5.189451 11.487484 4.671027 28 C 5.404082 4.863840 6.540563 12.802516 5.484764 29 C 6.097764 5.325605 7.210183 13.886425 6.163852 30 C 5.860411 5.278645 6.682699 13.750795 6.106282 31 C 4.879482 4.774075 5.351747 12.528692 5.370870 32 H 2.099123 2.151190 6.384378 9.622083 1.080776 33 H 3.231720 2.148383 6.122001 12.214962 3.147493 34 H 3.256587 5.001630 1.932121 8.131687 4.376082 35 H 5.106173 6.103925 3.316629 10.931518 6.142487 36 H 6.946039 8.964577 3.347759 7.718080 8.253417 37 H 6.884494 9.092609 4.065604 5.634826 8.101389 38 H 8.045807 10.285337 5.828034 3.490530 9.100169 39 H 6.616658 8.665304 4.887770 3.492551 7.480039 40 H 5.157796 7.224694 2.525042 5.646188 6.244930 41 H 4.131923 4.405670 4.940069 10.687237 4.474651 42 H 7.034207 6.032956 8.284961 14.889203 6.972322 43 H 6.659135 5.958162 7.441035 14.659786 6.880399 44 H 3.261385 3.970534 4.038095 10.876888 4.124672 45 H 2.518832 4.195170 2.735922 9.114882 3.753239 46 H 5.642737 6.904552 3.002816 9.652535 6.638809 47 H 6.654692 7.874629 3.486494 10.575548 7.730456 48 H 6.076223 6.861448 4.185284 11.332533 6.939957 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344127 1.553577 0.000000 14 C 4.760925 2.549601 1.563920 0.000000 15 C 5.838093 3.921387 2.560049 1.535504 0.000000 16 C 5.441906 2.967712 2.521316 1.506431 2.487558 17 C 7.219196 4.774191 4.810582 3.917154 4.684440 18 C 6.664613 4.354526 4.256960 3.669097 4.360140 19 C 10.323124 8.892338 8.891057 8.910300 9.277741 20 C 7.366864 5.318014 5.262207 4.931709 5.495554 21 C 8.335801 6.337897 6.492811 6.137822 6.787534 22 C 9.205791 7.409725 7.555121 7.334372 7.902893 23 C 9.208358 7.603575 7.589350 7.528767 7.943045 24 C 8.340460 6.779581 6.571212 6.589648 6.879561 25 C 7.376881 5.594097 5.323385 5.230164 5.568484 26 C 3.218083 2.512292 1.526221 2.538058 3.003933 27 C 3.600990 3.567162 2.532943 3.629295 3.682720 28 C 4.234299 4.701999 3.806367 4.779171 4.685939 29 C 4.540739 5.063722 4.350783 5.133811 5.127412 30 C 4.237543 4.383101 3.849033 4.427693 4.660350 31 C 3.580651 3.107862 2.563037 3.125063 3.626166 32 H 3.131378 4.460436 5.201299 6.634642 7.614202 33 H 1.080494 2.855932 3.535343 4.813839 5.836629 34 H 4.362704 2.651991 1.924584 2.492035 3.080523 35 H 4.876570 2.751074 2.166612 1.092192 2.154729 36 H 8.143519 5.732274 5.869615 4.953863 5.684373 37 H 8.574722 6.486752 6.781568 6.303518 7.067470 38 H 10.033868 8.262153 8.511581 8.263924 8.883483 39 H 8.593232 7.242994 6.916128 7.065060 7.216739 40 H 6.843592 5.128173 4.620104 4.608426 4.789625 41 H 3.903613 3.806585 2.724853 3.871200 3.833400 42 H 5.364325 6.108252 5.433627 6.185569 6.095482 43 H 4.894740 5.066192 4.698288 5.102184 5.373518 44 H 2.736712 1.090445 2.190119 2.809598 4.228215 45 H 3.309678 1.090355 2.180555 2.760711 4.197414 46 H 6.018522 4.219278 2.780656 2.169151 1.091988 47 H 6.795578 4.715986 3.511013 2.171885 1.092396 48 H 5.800417 4.242639 2.824536 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735258 6.613934 5.702597 0.000000 20 C 3.596536 2.537556 1.474721 4.227960 0.000000 21 C 4.717019 3.034923 2.503581 3.719738 1.400147 22 C 5.972975 4.411729 3.775513 2.453603 2.420844 23 C 6.316621 5.202919 4.267030 1.435575 2.792385 24 C 5.538286 4.939193 3.764731 2.454093 2.420861 25 C 4.155608 3.756528 2.486783 3.720524 1.399736 26 C 3.866619 6.243176 5.749484 10.262262 6.751167 27 C 4.882604 7.241878 6.556930 10.503504 7.366945 28 C 6.138325 8.535597 7.910954 11.839790 8.748547 29 C 6.585648 8.991119 8.552284 12.884192 9.541136 30 C 5.873829 8.213047 7.955472 12.697156 9.080794 31 C 4.527288 6.847153 6.598109 11.453744 7.747839 32 H 6.805557 8.010013 7.106869 8.879609 7.184132 33 H 5.698560 7.610943 7.192389 11.229857 8.046740 34 H 2.457985 4.200509 3.180658 7.074641 3.776407 35 H 2.119982 4.266775 4.328937 9.790774 5.699074 36 H 3.489965 1.079758 2.208545 6.611124 2.939753 37 H 4.822915 2.753652 2.729096 4.584929 2.160948 38 H 6.859833 5.077509 4.648855 2.674874 3.403760 39 H 6.179783 5.875614 4.633396 2.675721 3.403880 40 H 3.777966 4.022720 2.686194 4.594123 2.150691 41 H 4.904756 7.145192 6.286111 9.746342 6.909142 42 H 7.650923 10.058972 9.630198 13.903080 10.613133 43 H 6.517115 8.771362 8.654346 13.588167 9.854698 44 H 3.358069 5.097038 4.952348 9.789581 6.060373 45 H 2.577492 3.928701 3.507307 8.031055 4.422313 46 H 2.771912 4.807062 4.203499 8.591547 5.103904 47 H 2.697659 4.501478 4.416768 9.467826 5.611441 48 H 3.440310 5.716737 5.412955 10.250688 6.539064 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399034 0.000000 25 C 2.414115 2.788948 2.407745 1.386148 0.000000 26 C 8.007192 9.044285 9.000876 7.907696 6.705025 27 C 8.681521 9.584461 9.342079 8.136483 7.060632 28 C 10.064729 10.967881 10.702905 9.477270 8.425704 29 C 10.819721 11.822546 11.684546 10.514471 9.381453 30 C 10.294128 11.397380 11.421893 10.345918 9.123441 31 C 8.937382 10.064967 10.149454 9.123972 7.869200 32 H 7.940732 8.373406 8.098312 7.350616 6.863335 33 H 9.044909 10.002150 10.062756 9.176470 8.129755 34 H 5.095214 5.981321 5.821107 4.711802 3.530230 35 H 6.793309 8.061525 8.386158 7.534952 6.162572 36 H 2.942455 4.261701 5.272129 5.280889 4.280831 37 H 1.084442 2.133521 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407920 3.872799 39 H 3.872794 3.408040 2.156645 1.083982 2.147728 40 H 3.395353 3.872500 3.390965 2.142656 1.083569 41 H 8.242454 9.030482 8.656137 7.397803 6.423756 42 H 11.897787 12.889502 12.723574 11.533898 10.422753 43 H 11.020918 12.176334 12.284294 11.254749 9.999563 44 H 6.997731 8.150153 8.470748 7.718436 6.494142 45 H 5.340753 6.428814 6.725068 6.024381 4.851032 46 H 6.462653 7.449668 7.320074 6.160165 4.928751 47 H 6.816859 7.974129 8.116877 7.144106 5.827924 48 H 7.844609 8.946763 8.938886 7.825403 6.543261 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394849 2.378989 2.720686 2.393949 1.384266 32 H 5.566445 5.501280 6.282324 7.051005 7.103004 33 H 3.044357 3.530682 3.905634 3.892676 3.446255 34 H 3.196981 3.608851 4.993297 5.876875 5.635210 35 H 2.757782 4.039496 4.998065 5.054815 4.098671 36 H 7.296753 8.317015 9.605662 10.030731 9.208131 37 H 8.305066 9.120021 10.488720 11.129229 10.479329 38 H 10.015569 10.600517 11.984768 12.809248 12.338361 39 H 8.135307 8.179791 9.467724 10.597823 10.570816 40 H 5.900534 6.141402 7.484846 8.489613 8.322650 41 H 2.145857 1.081633 2.146140 3.402918 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750528 3.990066 4.925222 4.984128 4.055977 45 H 3.461277 4.469463 5.690261 6.121079 5.430043 46 H 3.332333 3.678557 4.771521 5.477284 5.249526 47 H 4.010721 4.743403 5.667705 5.991348 5.427269 48 H 2.669064 3.205874 3.957418 4.272384 3.877631 31 32 33 34 35 31 C 0.000000 32 H 6.408657 0.000000 33 H 2.985925 4.162234 0.000000 34 H 4.435169 5.011808 4.928203 0.000000 35 H 2.823045 7.125885 4.723246 3.494275 0.000000 36 H 7.844651 8.822999 8.540669 5.240507 5.211907 37 H 9.100576 8.398306 9.217987 5.625579 6.805878 38 H 10.991390 9.119263 10.834709 7.001996 8.928465 39 H 9.425158 7.399212 9.455121 4.997852 8.072679 40 H 7.126298 6.511852 7.555919 2.755395 5.623759 41 H 3.366939 5.159991 4.110250 3.168632 4.522104 42 H 3.386794 7.810746 4.654766 6.930188 6.062232 43 H 2.135497 7.896106 3.966693 6.556836 4.571294 44 H 2.819301 5.160292 2.701184 3.632104 2.565217 45 H 4.112942 4.601901 3.798866 2.537842 3.069246 46 H 4.259594 7.385590 6.174159 2.651967 3.061315 47 H 4.434023 8.584023 6.759024 3.894341 2.513391 48 H 3.078323 7.834924 5.639179 3.746454 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726976 2.457854 0.000000 39 H 6.291324 4.956958 4.302715 0.000000 40 H 4.746930 4.297680 4.956360 2.472531 0.000000 41 H 8.220927 8.792503 10.068846 7.338589 5.459805 42 H 11.094684 12.212311 13.880684 11.576559 9.511245 43 H 9.717311 11.122332 13.085493 11.532119 9.240396 44 H 5.987286 7.000765 8.946525 8.243108 6.076026 45 H 4.834377 5.445726 7.240978 6.599243 4.560218 46 H 5.817988 6.900197 8.476793 6.381396 4.041139 47 H 5.393495 7.007561 8.908234 7.555096 5.156905 48 H 6.714565 8.126168 9.937405 8.086647 5.700728 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518973 0.000000 44 H 4.472693 5.980990 4.535926 0.000000 45 H 4.538779 7.176205 6.086177 1.772238 0.000000 46 H 3.518014 6.437397 6.084115 4.762098 4.409463 47 H 4.912111 6.911080 6.007947 4.909445 4.851862 48 H 3.563581 5.173846 4.576142 4.425137 4.755287 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729803 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118831058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694286313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000007 0.000003 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3670 3471. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1619 1401. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000001771 0.000001547 2 9 0.000000278 0.000001686 0.000001378 3 9 -0.000001398 -0.000000078 -0.000000469 4 8 0.000000128 0.000000541 -0.000000941 5 7 0.000000819 -0.000000888 0.000000147 6 7 0.000000905 -0.000001211 -0.000000448 7 7 0.000002203 -0.000001364 0.000000294 8 7 -0.000000858 0.000000832 -0.000000141 9 7 -0.000000781 -0.000002253 -0.000002744 10 6 0.000002365 -0.000000527 -0.000000791 11 6 0.000001487 -0.000000949 0.000000474 12 6 0.000001889 0.000000863 0.000000389 13 6 -0.000000582 -0.000000114 0.000000632 14 6 -0.000000018 0.000001329 0.000000040 15 6 -0.000001793 0.000000875 0.000000279 16 6 0.000000386 0.000000478 0.000000790 17 6 0.000000219 0.000000689 0.000000616 18 6 0.000000011 0.000000191 0.000000448 19 6 0.000001286 -0.000003601 -0.000000403 20 6 -0.000000545 -0.000000311 -0.000000669 21 6 0.000000774 -0.000000825 -0.000000003 22 6 -0.000001087 -0.000000445 -0.000000857 23 6 0.000000076 -0.000002018 -0.000000663 24 6 -0.000000910 -0.000001496 -0.000002411 25 6 -0.000000181 -0.000000944 -0.000000557 26 6 -0.000000324 0.000000930 -0.000000011 27 6 -0.000000736 -0.000000162 -0.000000066 28 6 -0.000000713 0.000000147 -0.000000081 29 6 -0.000000892 0.000001203 0.000000490 30 6 -0.000000128 0.000001363 0.000000406 31 6 0.000000336 0.000001027 0.000000948 32 1 0.000002013 -0.000002205 -0.000000585 33 1 0.000001518 0.000000187 0.000000491 34 1 -0.000000336 -0.000000774 0.000000420 35 1 -0.000000399 0.000001909 0.000000888 36 1 0.000000108 0.000001172 0.000000447 37 1 0.000000871 -0.000000156 0.000000350 38 1 0.000000737 -0.000001303 -0.000000474 39 1 -0.000000723 -0.000002181 -0.000001511 40 1 -0.000000764 -0.000000991 -0.000000900 41 1 -0.000001186 -0.000000367 -0.000000509 42 1 -0.000000741 0.000000955 0.000000311 43 1 -0.000000070 0.000001977 0.000001268 44 1 0.000000823 0.000000786 0.000000806 45 1 0.000001029 0.000000172 0.000000455 46 1 -0.000001724 0.000000879 -0.000000003 47 1 -0.000001723 0.000001650 0.000000538 48 1 -0.000001604 0.000001554 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001266 RMS 0.000000244 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 24 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -2.91D-10 DEPred=-3.89D-10 R= 7.46D-01 Trust test= 7.46D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 0 Eigenvalues --- 0.00014 0.00194 0.00327 0.00534 0.00700 Eigenvalues --- 0.00805 0.00868 0.00998 0.01309 0.01578 Eigenvalues --- 0.01600 0.01712 0.01863 0.01919 0.01996 Eigenvalues --- 0.02022 0.02079 0.02121 0.02132 0.02159 Eigenvalues --- 0.02180 0.02205 0.02229 0.02248 0.02293 Eigenvalues --- 0.02360 0.02442 0.02580 0.02615 0.02743 Eigenvalues --- 0.03045 0.03322 0.03512 0.03843 0.04406 Eigenvalues --- 0.04509 0.04694 0.05052 0.05210 0.05509 Eigenvalues --- 0.05818 0.05939 0.06439 0.07174 0.07306 Eigenvalues --- 0.08133 0.08494 0.09034 0.09274 0.10915 Eigenvalues --- 0.11859 0.12806 0.13508 0.13671 0.14109 Eigenvalues --- 0.14217 0.14732 0.15320 0.15414 0.15536 Eigenvalues --- 0.15829 0.15924 0.15971 0.16257 0.16994 Eigenvalues --- 0.17381 0.17683 0.18231 0.19580 0.20178 Eigenvalues --- 0.20894 0.21512 0.21894 0.22207 0.22296 Eigenvalues --- 0.22497 0.22802 0.23514 0.23769 0.24223 Eigenvalues --- 0.24444 0.24884 0.26069 0.26581 0.26983 Eigenvalues --- 0.28114 0.28362 0.30143 0.30537 0.31094 Eigenvalues --- 0.31429 0.31950 0.33113 0.33306 0.34184 Eigenvalues --- 0.34429 0.34656 0.34747 0.35038 0.35135 Eigenvalues --- 0.35389 0.35449 0.35482 0.35565 0.35653 Eigenvalues --- 0.35759 0.35843 0.36008 0.36676 0.37155 Eigenvalues --- 0.37609 0.38098 0.38812 0.39231 0.40632 Eigenvalues --- 0.42133 0.42508 0.43001 0.43579 0.43904 Eigenvalues --- 0.45010 0.45717 0.46165 0.46746 0.47414 Eigenvalues --- 0.47950 0.48588 0.48925 0.50099 0.50813 Eigenvalues --- 0.51200 0.52450 0.53266 0.53536 0.58971 Eigenvalues --- 0.61611 0.64932 1.30719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-2.68413204D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19294 0.03682 0.38417 0.12978 0.25629 Iteration 1 RMS(Cart)= 0.00004086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54073 R9 2.73486 0.00000 0.00000 0.00000 -0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56897 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71286 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 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0.00001 0.00001 -0.02269 D106 3.10818 0.00000 0.00000 0.00001 0.00001 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 -0.00001 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 -0.00002 -0.00002 0.00348 D112 -3.13616 0.00000 0.00000 -0.00001 -0.00001 -3.13617 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 -0.00001 -0.00001 3.13995 D117 0.00062 0.00000 0.00000 -0.00001 0.00000 0.00062 D118 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14117 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 -0.00001 0.00031 D121 3.13189 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00001 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.436740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992631 7.927632 6.675688 2 9 0 -2.010707 10.811527 2.836235 3 9 0 2.407135 9.474622 -0.004212 4 8 0 1.072938 8.393828 4.466346 5 7 0 1.118791 11.166260 5.086191 6 7 0 2.148013 10.902729 5.922785 7 7 0 2.708326 12.540802 4.467798 8 7 0 -0.510844 7.358527 6.485676 9 7 0 3.788338 4.283110 11.980841 10 6 0 3.072193 11.751530 5.513137 11 6 0 1.473281 12.138081 4.227373 12 6 0 -0.104793 10.395551 5.143709 13 6 0 -0.064924 9.168895 4.191170 14 6 0 -1.364987 8.318332 4.370693 15 6 0 -1.372405 7.102755 3.432557 16 6 0 -1.498524 7.858766 5.799086 17 6 0 -2.208916 7.236716 8.039750 18 6 0 -0.890518 7.008267 7.764934 19 6 0 2.997320 4.745851 11.270061 20 6 0 0.110105 6.430805 8.681502 21 6 0 -0.108059 6.400867 10.064226 22 6 0 0.832892 5.846132 10.916725 23 6 0 2.017511 5.318126 10.390644 24 6 0 2.251346 5.350691 9.011671 25 6 0 1.301017 5.904250 8.167958 26 6 0 0.060023 9.653250 2.749252 27 6 0 1.185273 9.327927 1.994017 28 6 0 1.309275 9.803229 0.698663 29 6 0 0.347704 10.603617 0.104532 30 6 0 -0.780550 10.934475 0.846671 31 6 0 -0.902836 10.458345 2.140710 32 1 0 4.040925 11.807602 5.989045 33 1 0 0.809284 12.516346 3.463503 34 1 0 0.910335 7.951788 5.318823 35 1 0 -2.220236 8.955189 4.134368 36 1 0 -2.757258 7.023222 8.945074 37 1 0 -1.011125 6.828719 10.485451 38 1 0 0.658493 5.828366 11.986336 39 1 0 3.170282 4.942109 8.607147 40 1 0 1.476073 5.926009 7.098845 41 1 0 1.959701 8.708926 2.426487 42 1 0 0.479552 10.958094 -0.910455 43 1 0 -1.564788 11.557496 0.433656 44 1 0 -0.944821 11.045893 4.897779 45 1 0 -0.212311 10.060390 6.175689 46 1 0 -0.492048 6.482572 3.613601 47 1 0 -2.268001 6.499908 3.599334 48 1 0 -1.364206 7.424884 2.388889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901267 0.000000 3 F 8.727640 5.419666 0.000000 4 O 4.650524 4.243984 4.788954 0.000000 5 N 5.469826 3.870646 5.516672 2.841248 0.000000 6 N 5.987010 5.179775 6.102125 3.093798 1.352270 7 N 7.658787 5.284096 5.430567 4.457790 2.190525 8 N 2.553282 5.243207 7.423686 2.767293 4.371853 9 N 9.349263 12.644088 13.133964 8.985490 10.101506 10 C 7.263319 5.821107 6.005643 4.045609 2.083412 11 C 6.608063 3.979094 5.086493 3.773170 1.344496 12 C 4.095997 3.021585 5.801636 2.419250 1.447224 13 C 4.035471 2.884469 4.879116 1.403987 2.488315 14 C 2.848661 2.997922 5.891155 2.440969 3.846008 15 C 3.717990 3.810252 5.632233 2.952167 5.045060 16 C 1.733645 4.214216 7.179375 2.945319 4.277624 17 C 1.718208 6.316259 9.540518 4.987855 5.936199 18 C 2.539797 6.325479 8.793011 4.081130 5.338716 19 C 8.192161 11.532657 12.240050 7.956225 9.109926 20 C 3.986320 7.606295 9.485926 4.748478 6.030608 21 C 4.704674 8.678585 10.823475 6.058292 6.999640 22 C 6.078953 9.901289 11.615121 6.939436 7.898140 23 C 6.761061 10.172173 11.201843 6.741622 7.946420 24 C 6.292593 9.280185 9.915504 5.595472 7.107244 25 C 4.975576 7.967192 8.986401 4.466760 6.100757 26 C 5.264347 2.374257 3.622486 2.358082 2.978502 27 C 6.429133 3.622802 2.346782 2.645292 3.597976 28 C 7.599281 4.075311 1.344363 4.029603 4.598319 29 C 7.842118 3.614904 2.351108 4.943131 5.072284 30 C 6.921838 2.342385 3.607839 4.795034 4.651317 31 C 5.598015 1.354943 4.065010 3.684358 3.641974 32 H 8.062043 6.895986 6.635601 4.772988 3.124953 33 H 6.769711 3.354434 4.881625 4.250925 2.133459 34 H 4.132167 4.782661 5.735341 0.973939 3.229613 35 H 2.847942 2.274872 6.229785 3.357131 4.116297 36 H 2.454276 7.226791 10.619323 6.050452 6.861449 37 H 4.432637 8.681730 11.345410 6.559155 7.245882 38 H 6.777950 10.755504 12.654096 7.956356 8.735958 39 H 7.115151 9.726055 9.761228 5.784414 7.439475 40 H 4.914760 7.361777 7.994557 3.630798 5.624824 41 H 6.572040 4.511427 2.587428 2.246477 3.717478 42 H 8.876335 4.501173 2.595678 5.986448 6.034213 43 H 7.360544 2.554936 4.506247 5.764458 5.385234 44 H 4.132558 2.332596 6.142802 3.360199 2.075688 45 H 3.539609 3.866573 6.737640 2.711300 2.044942 46 H 4.209215 4.653008 5.517807 2.613284 5.167229 47 H 3.468059 4.386181 6.609944 3.937069 5.954490 48 H 4.613151 3.476698 4.914404 3.345796 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466289 6.425797 0.000000 9 N 9.121955 11.216136 7.624827 0.000000 10 C 1.319993 1.359442 5.751736 9.905622 0.000000 11 C 2.203583 1.321107 5.646311 11.277248 2.087853 12 C 2.437073 3.601749 3.345037 9.963171 3.473960 13 C 3.301782 4.374608 2.956524 9.969829 4.273067 14 C 4.629176 5.867756 2.474659 10.037635 5.725434 15 C 5.747555 6.877241 3.182647 10.375780 6.759761 16 C 4.751657 6.433613 1.302750 8.885399 6.010560 17 C 6.074869 8.066687 2.305088 7.760351 7.393067 18 C 5.271909 7.377786 1.379614 6.862364 6.578162 19 C 8.198892 10.349664 6.482563 1.159762 9.067928 20 C 5.635752 7.863721 2.463310 5.387729 6.864591 21 C 6.519828 8.772162 3.726307 4.831171 7.710772 22 C 7.227597 9.482854 4.871053 3.508567 8.311856 23 C 7.153083 9.366129 5.079822 2.595344 8.141935 24 C 6.354292 8.517823 4.247558 3.509707 7.340591 25 C 5.544637 7.727582 2.868420 4.832488 6.661518 26 C 3.999027 4.278419 4.421822 11.311983 4.595107 27 C 4.340748 4.331495 5.189446 11.487505 4.671030 28 C 5.404057 4.863953 6.540560 12.802539 5.484790 29 C 6.097757 5.325722 7.210181 13.886449 6.163891 30 C 5.860411 5.278741 6.682703 13.750822 6.106317 31 C 4.879472 4.774145 5.351753 12.528720 5.370889 32 H 2.099119 2.151184 6.384317 9.622026 1.080774 33 H 3.231722 2.148387 6.122040 12.214990 3.147492 34 H 3.256481 5.001606 1.932163 8.131702 4.376005 35 H 5.106167 6.103975 3.316625 10.931533 6.142502 36 H 6.945969 8.964502 3.347752 7.718091 8.253338 37 H 6.884449 9.092544 4.065609 5.634817 8.101325 38 H 8.045774 10.285281 5.828035 3.490527 9.100116 39 H 6.616633 8.665319 4.887781 3.492575 7.480022 40 H 5.157748 7.224703 2.525059 5.646200 6.244898 41 H 4.131868 4.405754 4.940060 10.687255 4.474649 42 H 7.034202 6.033077 8.284958 14.889224 6.972365 43 H 6.659140 5.958247 7.441041 14.659813 6.880434 44 H 3.261404 3.970531 4.038121 10.876938 4.124681 45 H 2.518854 4.195171 2.735923 9.114929 3.753252 46 H 5.642699 6.904651 3.002744 9.652463 6.638823 47 H 6.654656 7.874673 3.486517 10.575589 7.730450 48 H 6.076143 6.861487 4.185248 11.332475 6.939916 11 12 13 14 15 11 C 0.000000 12 C 2.523173 0.000000 13 C 3.344167 1.553578 0.000000 14 C 4.760965 2.549604 1.563921 0.000000 15 C 5.838165 3.921401 2.560065 1.535508 0.000000 16 C 5.441916 2.967707 2.521317 1.506433 2.487553 17 C 7.219154 4.774163 4.810571 3.917153 4.684434 18 C 6.664599 4.354524 4.256960 3.669095 4.360118 19 C 10.323139 8.892379 8.891083 8.910309 9.277712 20 C 7.366852 5.318024 5.262210 4.931706 5.495523 21 C 8.335773 6.337902 6.492813 6.137822 6.787507 22 C 9.205767 7.409736 7.555125 7.334370 7.902861 23 C 9.208359 7.603602 7.589363 7.528767 7.943010 24 C 8.340477 6.779612 6.571227 6.589646 6.879521 25 C 7.376892 5.594120 5.323396 5.230161 5.568448 26 C 3.218156 2.512289 1.526217 2.538056 3.003960 27 C 3.601082 3.567163 2.532936 3.629284 3.682731 28 C 4.234410 4.702007 3.806364 4.779163 4.685952 29 C 4.540850 5.063728 4.350781 5.133806 5.127432 30 C 4.237637 4.383106 3.849034 4.427697 4.660384 31 C 3.580727 3.107863 2.563038 3.125070 3.626203 32 H 3.131373 4.460432 5.201262 6.634602 7.614155 33 H 1.080498 2.855941 3.535417 4.813915 5.836754 34 H 4.362708 2.652005 1.924599 2.492067 3.080545 35 H 4.876630 2.751092 2.166625 1.092193 2.154732 36 H 8.143460 5.732238 5.869598 4.953855 5.684363 37 H 8.574680 6.486751 6.781570 6.303525 7.067456 38 H 10.033837 8.262163 8.511585 8.263922 8.883453 39 H 8.593267 7.243035 6.916150 7.065061 7.216701 40 H 6.843624 5.128206 4.620124 4.608431 4.789595 41 H 3.903703 3.806591 2.724846 3.871183 3.833392 42 H 5.364434 6.108258 5.433624 6.185564 6.095502 43 H 4.894817 5.066191 4.698289 5.102192 5.373559 44 H 2.736702 1.090446 2.190123 2.809617 4.228244 45 H 3.309677 1.090356 2.180551 2.760695 4.197403 46 H 6.018640 4.219314 2.780711 2.169154 1.091985 47 H 6.795633 4.715994 3.511027 2.171888 1.092397 48 H 5.800481 4.242643 2.824522 2.173890 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226562 1.365975 0.000000 19 C 7.735271 6.613940 5.702607 0.000000 20 C 3.596538 2.537558 1.474722 4.227968 0.000000 21 C 4.717020 3.034921 2.503582 3.719744 1.400149 22 C 5.972975 4.411724 3.775512 2.453612 2.420844 23 C 6.316626 5.202920 4.267032 1.435583 2.792386 24 C 5.538291 4.939196 3.764734 2.454105 2.420861 25 C 4.155613 3.756532 2.486786 3.720534 1.399736 26 C 3.866617 6.243163 5.749480 10.262283 6.751166 27 C 4.882597 7.241863 6.556921 10.503519 7.366937 28 C 6.138321 8.535585 7.910947 11.839806 8.748541 29 C 6.585644 8.991107 8.552280 12.884212 9.541133 30 C 5.873831 8.213041 7.955473 12.697181 9.080797 31 C 4.527292 6.847147 6.598112 11.453770 7.747844 32 H 6.805504 8.009925 7.106794 8.879559 7.184052 33 H 5.698595 7.610918 7.192397 11.229891 8.046750 34 H 2.458030 4.200536 3.180685 7.074656 3.776422 35 H 2.119976 4.266765 4.328933 9.790787 5.699073 36 H 3.489955 1.079754 2.208545 6.611138 2.939762 37 H 4.822921 2.753655 2.729102 4.584930 2.160955 38 H 6.859833 5.077502 4.648853 2.674883 3.403761 39 H 6.179793 5.875622 4.633403 2.675732 3.403884 40 H 3.777982 4.022735 2.686207 4.594128 2.150695 41 H 4.904745 7.145173 6.286096 9.746354 6.909128 42 H 7.650919 10.058961 9.630192 13.903096 10.613128 43 H 6.517118 8.771357 8.654349 13.588193 9.854704 44 H 3.358083 5.097034 4.952368 9.789636 6.060402 45 H 2.577464 3.928650 3.507295 8.031107 4.422322 46 H 2.771868 4.806991 4.203415 8.591464 5.103811 47 H 2.697684 4.501519 4.416798 9.467859 5.611470 48 H 3.440311 5.716745 5.412930 10.250626 6.539019 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407680 1.399598 0.000000 24 C 2.788823 2.426253 1.399038 0.000000 25 C 2.414116 2.788950 2.407746 1.386147 0.000000 26 C 8.007190 9.044285 9.000885 7.907705 6.705031 27 C 8.681512 9.584455 9.342080 8.136485 7.060630 28 C 10.064724 10.967878 10.702908 9.477273 8.425703 29 C 10.819719 11.822545 11.684552 10.514476 9.381454 30 C 10.294132 11.397386 11.421906 10.345930 9.123449 31 C 8.937388 10.064974 10.149468 9.123985 7.869210 32 H 7.940651 8.373328 8.098245 7.350548 6.863258 33 H 9.044897 10.002142 10.062777 9.176510 8.129792 34 H 5.095226 5.981328 5.821115 4.711809 3.530242 35 H 6.793310 8.061525 8.386162 7.534954 6.162572 36 H 2.942462 4.261705 5.272139 5.280900 4.280842 37 H 1.084443 2.133512 3.385782 3.873024 3.401679 38 H 2.147060 1.083881 2.157199 3.407929 3.872803 39 H 3.872799 3.408049 2.156648 1.083985 2.147732 40 H 3.395357 3.872502 3.390962 2.142649 1.083568 41 H 8.242440 9.030472 8.656134 7.397800 6.423749 42 H 11.897783 12.889500 12.723577 11.533899 10.422751 43 H 11.020924 12.176341 12.284308 11.254761 9.999572 44 H 6.997758 8.150184 8.470791 7.718479 6.494178 45 H 5.340758 6.428829 6.725104 6.024422 4.851061 46 H 6.462560 7.449573 7.319982 6.160075 4.928661 47 H 6.816890 7.974156 8.116903 7.144129 5.827952 48 H 7.844572 8.946714 8.938822 7.825327 6.543193 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405835 1.385363 0.000000 29 C 2.824978 2.428798 1.385002 0.000000 30 C 2.442932 2.786012 2.380964 1.390394 0.000000 31 C 1.394848 2.378984 2.720682 2.393946 1.384265 32 H 5.566424 5.501253 6.282322 7.051025 7.103026 33 H 3.044482 3.530832 3.905808 3.892849 3.446404 34 H 3.196983 3.608834 4.993282 5.876868 5.635216 35 H 2.757792 4.039496 4.998069 5.054820 4.098685 36 H 7.296734 8.316995 9.605645 10.030712 9.208116 37 H 8.305065 9.120014 10.488717 11.129229 10.479335 38 H 10.015568 10.600512 11.984765 12.809249 12.338368 39 H 8.135324 8.179801 9.467732 10.597833 10.570833 40 H 5.900548 6.141406 7.484850 8.489619 8.322664 41 H 2.145857 1.081633 2.146143 3.402920 3.867540 42 H 3.907951 3.404622 2.147421 1.083161 2.162385 43 H 3.410007 3.868920 3.377561 2.162368 1.083405 44 H 2.750515 3.990056 4.925215 4.984119 4.055968 45 H 3.461271 4.469466 5.690270 6.121083 5.430042 46 H 3.332428 3.678655 4.771623 5.477386 5.249626 47 H 4.010723 4.743400 5.667692 5.991326 5.427251 48 H 2.669064 3.205829 3.957384 4.272384 3.877669 31 32 33 34 35 31 C 0.000000 32 H 6.408662 0.000000 33 H 2.986052 4.162233 0.000000 34 H 4.435180 5.011695 4.928247 0.000000 35 H 2.823065 7.125883 4.723335 3.494313 0.000000 36 H 7.844636 8.822906 8.540624 5.240531 5.211888 37 H 9.100583 8.398223 9.217958 5.625596 6.805885 38 H 10.991397 9.119188 10.834690 7.002004 8.928465 39 H 9.425177 7.399153 9.455182 4.997859 8.072685 40 H 7.126316 6.511778 7.555982 2.755415 5.623766 41 H 3.366936 5.159952 4.110391 3.168602 4.522099 42 H 3.386791 7.810771 4.654931 6.930178 6.062238 43 H 2.135497 7.896133 3.966811 6.556846 4.571311 44 H 2.819292 5.160302 2.701160 3.632130 2.565253 45 H 4.112937 4.601913 3.798860 2.537864 3.069238 46 H 4.259687 7.385562 6.174337 2.651991 3.061318 47 H 4.434015 8.583990 6.759118 3.894409 2.513355 48 H 3.078367 7.834844 5.639312 3.746423 2.474130 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726977 2.457842 0.000000 39 H 6.291340 4.956964 4.302726 0.000000 40 H 4.746949 4.297690 4.956363 2.472525 0.000000 41 H 8.220905 8.792490 10.068837 7.338595 5.459803 42 H 11.094666 12.212311 13.880682 11.576565 9.511247 43 H 9.717297 11.122340 13.085500 11.532137 9.240412 44 H 5.987270 7.000788 8.946554 8.243159 6.076070 45 H 4.834318 5.445718 7.240990 6.599297 4.560258 46 H 5.817911 6.900115 8.476698 6.381315 4.041062 47 H 5.393530 7.007600 8.908262 7.555120 5.156939 48 H 6.714573 8.126155 9.937362 8.086562 5.700657 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950530 2.518977 0.000000 44 H 4.472689 5.980981 4.535911 0.000000 45 H 4.538789 7.176210 6.086170 1.772242 0.000000 46 H 3.518091 6.437499 6.084215 4.762145 4.409459 47 H 4.912107 6.911055 6.007930 4.909455 4.851855 48 H 3.563501 5.173847 4.576204 4.425169 4.755271 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320462 0.0729801 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5093900557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4669358023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000016 0.000011 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3431 1989. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000004268 0.000002503 -0.000000068 2 9 0.000002894 0.000000726 0.000000128 3 9 0.000000486 -0.000001032 -0.000001777 4 8 -0.000002657 -0.000001990 0.000004133 5 7 0.000006995 0.000004498 -0.000004368 6 7 -0.000000360 -0.000000430 0.000002141 7 7 -0.000000804 -0.000000444 -0.000005541 8 7 0.000001056 0.000000798 -0.000002421 9 7 0.000000493 -0.000004802 -0.000001692 10 6 0.000003301 -0.000005969 0.000003295 11 6 -0.000003794 -0.000001293 0.000001550 12 6 0.000001534 -0.000001949 0.000001098 13 6 -0.000000565 -0.000001381 0.000000956 14 6 -0.000002310 -0.000001065 0.000001725 15 6 -0.000002963 0.000003584 0.000000410 16 6 -0.000000346 -0.000000076 0.000000548 17 6 -0.000002431 -0.000000357 0.000000192 18 6 0.000000577 0.000001576 0.000002118 19 6 -0.000003491 0.000002379 -0.000004622 20 6 -0.000001808 0.000000535 -0.000000258 21 6 -0.000000891 0.000000785 -0.000001279 22 6 0.000004807 -0.000004391 -0.000000320 23 6 0.000000118 -0.000003262 0.000000914 24 6 0.000000526 -0.000002303 0.000002483 25 6 -0.000000004 -0.000001468 -0.000001064 26 6 0.000000109 0.000000859 -0.000002480 27 6 0.000000729 -0.000000292 -0.000003635 28 6 -0.000002822 0.000000078 0.000004187 29 6 0.000000479 0.000001338 -0.000000147 30 6 -0.000000471 0.000001533 0.000001321 31 6 -0.000003861 0.000002929 0.000003335 32 1 0.000002919 -0.000001359 0.000000188 33 1 0.000003066 -0.000000697 0.000002676 34 1 -0.000001837 0.000002097 -0.000003921 35 1 0.000001795 0.000002806 -0.000000439 36 1 -0.000000133 0.000000234 0.000003374 37 1 0.000000815 -0.000000323 -0.000000988 38 1 0.000001354 -0.000001288 -0.000001635 39 1 -0.000002515 -0.000001559 -0.000001091 40 1 -0.000001825 -0.000000415 -0.000001627 41 1 -0.000001288 0.000000552 -0.000000736 42 1 -0.000001063 0.000001275 -0.000000332 43 1 -0.000000241 0.000001500 0.000001073 44 1 0.000001766 0.000000161 0.000001120 45 1 0.000000987 0.000001163 0.000000098 46 1 -0.000000250 0.000000214 -0.000000017 47 1 -0.000000861 0.000002241 0.000000919 48 1 -0.000001483 0.000001777 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005519 RMS 0.000001226 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 9.88D-10 DEPred=-5.44D-11 R=-1.82D+01 Trust test=-1.82D+01 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 0 Eigenvalues --- 0.00195 0.00248 0.00319 0.00418 0.00629 Eigenvalues --- 0.00663 0.00778 0.00855 0.01214 0.01278 Eigenvalues --- 0.01463 0.01652 0.01775 0.01922 0.01959 Eigenvalues --- 0.02010 0.02076 0.02115 0.02131 0.02145 Eigenvalues --- 0.02170 0.02200 0.02220 0.02233 0.02297 Eigenvalues --- 0.02346 0.02383 0.02427 0.02549 0.02701 Eigenvalues --- 0.03085 0.03121 0.03498 0.04031 0.04325 Eigenvalues --- 0.04485 0.04746 0.05120 0.05145 0.05236 Eigenvalues --- 0.05535 0.05742 0.06110 0.06489 0.07239 Eigenvalues --- 0.07675 0.07992 0.08479 0.08841 0.10872 Eigenvalues --- 0.12027 0.12553 0.13507 0.13742 0.14055 Eigenvalues --- 0.14188 0.14688 0.15297 0.15396 0.15698 Eigenvalues --- 0.15821 0.15894 0.15928 0.16134 0.16378 Eigenvalues --- 0.17373 0.17935 0.18390 0.19303 0.19838 Eigenvalues --- 0.20736 0.21112 0.21520 0.22116 0.22222 Eigenvalues --- 0.22411 0.22908 0.23395 0.23613 0.24192 Eigenvalues --- 0.24285 0.24881 0.25715 0.26911 0.26979 Eigenvalues --- 0.27689 0.28966 0.29298 0.30407 0.31358 Eigenvalues --- 0.31504 0.33133 0.33330 0.34059 0.34382 Eigenvalues --- 0.34426 0.34586 0.34678 0.34958 0.35251 Eigenvalues --- 0.35355 0.35402 0.35471 0.35554 0.35654 Eigenvalues --- 0.35698 0.35954 0.36521 0.36768 0.37229 Eigenvalues --- 0.37330 0.38352 0.38939 0.39021 0.41091 Eigenvalues --- 0.41710 0.42110 0.43108 0.43454 0.44127 Eigenvalues --- 0.45072 0.45700 0.46223 0.46580 0.47956 Eigenvalues --- 0.48130 0.48388 0.49123 0.49727 0.50750 Eigenvalues --- 0.50978 0.51470 0.52777 0.53473 0.58666 Eigenvalues --- 0.59928 0.65033 1.28363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-7.28286185D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01720 0.49886 0.12488 0.33562 0.02343 Iteration 1 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65315 0.00000 -0.00001 0.00000 0.00000 2.65315 R6 1.84048 0.00000 -0.00001 0.00000 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54073 -0.00001 -0.00001 0.00000 -0.00001 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56897 0.00001 0.00001 0.00000 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00001 0.00000 0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 -0.00001 2.95538 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71286 0.00000 -0.00001 0.00000 -0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64486 0.00000 -0.00001 0.00000 -0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00002 1.86167 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25652 0.00000 -0.00001 0.00000 -0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89739 0.00000 -0.00001 0.00000 0.00000 1.89739 A21 1.91400 0.00000 -0.00001 0.00000 -0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86922 0.00000 0.00001 0.00000 0.00001 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 -0.00001 0.00000 -0.00001 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88491 0.00000 -0.00002 0.00000 -0.00001 1.88490 A30 1.91492 0.00000 0.00001 0.00000 0.00001 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88982 0.00000 0.00001 0.00000 0.00001 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 -0.00001 0.00000 -0.00001 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00001 2.15277 A42 1.92598 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11006 0.00000 0.00002 0.00000 0.00002 2.11008 A44 2.24691 0.00000 -0.00001 0.00000 -0.00001 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A58 2.09324 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08506 0.00000 -0.00001 0.00000 -0.00001 2.08505 A65 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14765 A84 3.14118 0.00000 0.00002 0.00000 0.00002 3.14119 A85 3.14221 0.00000 0.00003 0.00000 0.00003 3.14225 D1 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D2 3.12787 0.00000 -0.00001 0.00000 -0.00001 3.12786 D3 0.00811 0.00000 0.00002 0.00000 0.00002 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25626 0.00000 0.00002 0.00000 0.00002 1.25627 D6 -0.85779 0.00000 0.00002 0.00000 0.00002 -0.85777 D7 -2.95839 0.00000 0.00002 0.00000 0.00002 -2.95837 D8 0.00533 0.00000 -0.00002 0.00000 -0.00002 0.00531 D9 3.08616 0.00000 -0.00001 0.00000 -0.00001 3.08615 D10 -0.00649 0.00000 0.00002 0.00000 0.00002 -0.00647 D11 -3.14114 0.00000 0.00002 0.00000 0.00001 -3.14113 D12 -3.08077 0.00000 0.00001 0.00000 0.00002 -3.08076 D13 0.06776 0.00000 0.00001 0.00000 0.00001 0.06776 D14 -1.58721 0.00000 -0.00009 0.00000 -0.00008 -1.58729 D15 2.55421 0.00000 -0.00008 0.00000 -0.00008 2.55413 D16 0.51014 0.00000 -0.00008 0.00000 -0.00007 0.51006 D17 1.48039 0.00000 -0.00008 0.00000 -0.00007 1.48032 D18 -0.66137 0.00000 -0.00008 0.00000 -0.00007 -0.66144 D19 -2.70545 0.00000 -0.00007 0.00000 -0.00006 -2.70551 D20 -0.00265 0.00000 0.00001 0.00000 0.00001 -0.00265 D21 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13202 D22 -0.00105 0.00000 0.00000 0.00000 0.00001 -0.00105 D23 -3.13561 0.00000 0.00002 0.00000 0.00003 -3.13558 D24 0.00447 0.00000 -0.00001 0.00000 -0.00002 0.00445 D25 3.13880 0.00000 -0.00001 0.00000 -0.00001 3.13879 D26 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D28 0.01503 0.00000 0.00001 0.00000 0.00001 0.01504 D29 -3.13659 0.00000 0.00000 0.00000 0.00000 -3.13659 D30 0.94787 0.00000 0.00004 0.00000 0.00004 0.94791 D31 3.07043 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0.00000 -3.13888 D50 2.04275 0.00000 -0.00001 0.00000 -0.00002 2.04273 D51 -1.06640 0.00000 0.00000 0.00000 0.00000 -1.06641 D52 -2.13160 0.00000 -0.00002 0.00000 -0.00002 -2.13161 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00621 0.00000 -0.00008 0.00000 -0.00008 1.00613 D55 3.10295 0.00000 -0.00008 0.00000 -0.00008 3.10287 D56 -1.08927 0.00000 -0.00007 0.00000 -0.00007 -1.08934 D57 -1.13234 0.00000 -0.00008 0.00000 -0.00008 -1.13242 D58 0.96440 0.00000 -0.00008 0.00000 -0.00008 0.96432 D59 3.05537 0.00000 -0.00007 0.00000 -0.00007 3.05529 D60 3.08417 0.00000 -0.00010 0.00000 -0.00010 3.08407 D61 -1.10228 0.00000 -0.00010 0.00000 -0.00010 -1.10238 D62 0.98869 0.00000 -0.00009 0.00000 -0.00010 0.98859 D63 2.36913 0.00000 0.00002 0.00001 0.00003 2.36916 D64 -0.78766 0.00000 0.00003 0.00001 0.00004 -0.78762 D65 -1.76539 0.00000 0.00002 0.00001 0.00002 -1.76536 D66 1.36101 0.00000 0.00002 0.00001 0.00003 1.36104 D67 0.30911 0.00000 0.00003 0.00001 0.00004 0.30915 D68 -2.84768 0.00000 0.00004 0.00001 0.00005 -2.84763 D69 -0.01462 0.00000 -0.00002 0.00000 -0.00002 -0.01464 D70 3.13786 0.00000 -0.00001 0.00000 -0.00001 3.13785 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02658 0.00000 0.00001 0.00000 0.00001 -0.02657 D73 2.83219 0.00000 -0.00001 0.00001 0.00000 2.83219 D74 -0.30739 0.00000 -0.00001 0.00001 0.00000 -0.30739 D75 -0.32079 0.00000 -0.00002 0.00001 -0.00001 -0.32080 D76 2.82282 0.00000 -0.00002 0.00001 -0.00001 2.82281 D77 3.13209 0.00000 0.00000 0.00000 0.00001 3.13210 D78 -0.02835 0.00000 0.00001 0.00000 0.00001 -0.02834 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11124 0.00000 0.00001 0.00000 0.00001 3.11125 D81 -3.13573 0.00000 -0.00001 0.00000 -0.00001 -3.13574 D82 -0.00036 0.00000 0.00000 0.00000 -0.00001 -0.00036 D83 0.00784 0.00000 -0.00001 0.00000 -0.00001 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 -0.00001 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13836 D90 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00000 0.00000 0.00001 3.14122 D94 0.00260 0.00000 0.00001 0.00000 0.00001 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00001 0.00001 0.00002 -3.10928 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00001 0.00159 D104 3.13758 0.00000 -0.00001 0.00000 -0.00001 3.13757 D105 -0.02269 0.00000 -0.00001 0.00000 -0.00001 -0.02270 D106 3.10819 0.00000 -0.00001 -0.00001 -0.00002 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00348 0.00000 0.00002 0.00000 0.00002 0.00350 D112 -3.13617 0.00000 0.00001 0.00000 0.00001 -3.13616 D113 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00001 0.00000 0.00001 3.13995 D117 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13188 D122 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.001045D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992640 7.927599 6.675680 2 9 0 -2.010695 10.811521 2.836262 3 9 0 2.407146 9.474640 -0.004200 4 8 0 1.072924 8.393793 4.466365 5 7 0 1.118814 11.166252 5.086169 6 7 0 2.148025 10.902788 5.922798 7 7 0 2.708340 12.540758 4.467692 8 7 0 -0.510849 7.358528 6.485689 9 7 0 3.788364 4.283138 11.980816 10 6 0 3.072207 11.751560 5.513096 11 6 0 1.473297 12.138019 4.227295 12 6 0 -0.104766 10.395535 5.143720 13 6 0 -0.064921 9.168879 4.191182 14 6 0 -1.364996 8.318339 4.370706 15 6 0 -1.372428 7.102783 3.432548 16 6 0 -1.498530 7.858758 5.799094 17 6 0 -2.208944 7.236666 8.039744 18 6 0 -0.890535 7.008252 7.764941 19 6 0 2.997331 4.745892 11.270060 20 6 0 0.110087 6.430797 8.681512 21 6 0 -0.108084 6.400840 10.064233 22 6 0 0.832878 5.846113 10.916732 23 6 0 2.017509 5.318143 10.390654 24 6 0 2.251347 5.350723 9.011684 25 6 0 1.301011 5.904267 8.167968 26 6 0 0.060027 9.653236 2.749260 27 6 0 1.185278 9.327918 1.994022 28 6 0 1.309285 9.803243 0.698680 29 6 0 0.347720 10.603647 0.104560 30 6 0 -0.780538 10.934493 0.846701 31 6 0 -0.902830 10.458345 2.140733 32 1 0 4.040931 11.807686 5.989016 33 1 0 0.809304 12.516231 3.463400 34 1 0 0.910289 7.951754 5.318834 35 1 0 -2.220224 8.955222 4.134385 36 1 0 -2.757286 7.023151 8.945066 37 1 0 -1.011164 6.828667 10.485451 38 1 0 0.658479 5.828337 11.986340 39 1 0 3.170291 4.942165 8.607161 40 1 0 1.476063 5.926041 7.098854 41 1 0 1.959706 8.708916 2.426489 42 1 0 0.479568 10.958139 -0.910423 43 1 0 -1.564777 11.557515 0.433690 44 1 0 -0.944803 11.045871 4.897813 45 1 0 -0.212254 10.060382 6.175705 46 1 0 -0.492031 6.482632 3.613523 47 1 0 -2.267987 6.499894 3.599369 48 1 0 -1.364305 7.424937 2.388887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901260 0.000000 3 F 8.727647 5.419668 0.000000 4 O 4.650507 4.243978 4.788981 0.000000 5 N 5.469870 3.870626 5.516630 2.841266 0.000000 6 N 5.987071 5.179767 6.102136 3.093880 1.352271 7 N 7.658826 5.284043 5.430435 4.457792 2.190519 8 N 2.553277 5.243187 7.423698 2.767269 4.371867 9 N 9.349256 12.644039 13.133929 8.985437 10.101481 10 C 7.263377 5.821083 6.005600 4.045662 2.083409 11 C 6.608087 3.979041 5.086375 3.773153 1.344490 12 C 4.096025 3.021584 5.801623 2.419242 1.447227 13 C 4.035473 2.884461 4.879122 1.403985 2.488320 14 C 2.848650 2.997900 5.891171 2.440962 3.846013 15 C 3.717972 3.810208 5.632240 2.952157 5.045051 16 C 1.733640 4.214201 7.179387 2.945302 4.277648 17 C 1.718208 6.316258 9.540538 4.987849 5.936264 18 C 2.539790 6.325464 8.793028 4.081115 5.338752 19 C 8.192152 11.532611 12.240030 7.956179 9.109905 20 C 3.986313 7.606274 9.485940 4.748460 6.030635 21 C 4.704673 8.678571 10.823491 6.058280 6.999682 22 C 6.078955 9.901271 11.615131 6.939418 7.898171 23 C 6.761057 10.172141 11.201843 6.741592 7.946420 24 C 6.292584 9.280148 9.915499 5.595434 7.107227 25 C 4.975564 7.967159 8.986403 4.466725 6.100752 26 C 5.264349 2.374255 3.622486 2.358093 2.978488 27 C 6.429138 3.622802 2.346781 2.645315 3.597953 28 C 7.599284 4.075309 1.344366 4.029623 4.598275 29 C 7.842120 3.614904 2.351110 4.943149 5.072232 30 C 6.921835 2.342385 3.607843 4.795044 4.651273 31 C 5.598010 1.354939 4.065016 3.684365 3.641946 32 H 8.062115 6.895968 6.635586 4.773070 3.124954 33 H 6.769716 3.354359 4.881458 4.250874 2.133452 34 H 4.132127 4.782633 5.735369 0.973936 3.229646 35 H 2.847949 2.274834 6.229786 3.357117 4.116275 36 H 2.454289 7.226800 10.619347 6.050449 6.861526 37 H 4.432635 8.681720 11.345430 6.559148 7.245943 38 H 6.777956 10.755489 12.654107 7.956340 8.735995 39 H 7.115136 9.726008 9.761212 5.784365 7.439436 40 H 4.914735 7.361731 7.994551 3.630746 5.624797 41 H 6.572047 4.511424 2.587429 2.246504 3.717459 42 H 8.876337 4.501173 2.595683 5.986468 6.034159 43 H 7.360538 2.554938 4.506250 5.764467 5.385194 44 H 4.132562 2.332603 6.142806 3.360191 2.075689 45 H 3.539673 3.866585 6.737624 2.711281 2.044940 46 H 4.209249 4.652930 5.517722 2.613227 5.167185 47 H 3.468018 4.386189 6.609969 3.937031 5.954485 48 H 4.613105 3.476625 4.914468 3.345846 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466345 6.425807 0.000000 9 N 9.121955 11.216139 7.624807 0.000000 10 C 1.319993 1.359449 5.751779 9.905635 0.000000 11 C 2.203585 1.321106 5.646301 11.277224 2.087857 12 C 2.437075 3.601744 3.345025 9.963119 3.473960 13 C 3.301828 4.374587 2.956516 9.969788 4.273087 14 C 4.629221 5.867734 2.474662 10.037616 5.725455 15 C 5.747606 6.877192 3.182671 10.375792 6.759777 16 C 4.751714 6.433624 1.302750 8.885382 6.010603 17 C 6.074956 8.066761 2.305095 7.760353 7.393157 18 C 5.271978 7.377831 1.379616 6.862357 6.578230 19 C 8.198896 10.349670 6.482546 1.159762 9.067945 20 C 5.635814 7.863767 2.463308 5.387724 6.864659 21 C 6.519896 8.772235 3.726307 4.831176 7.710856 22 C 7.227651 9.482918 4.871051 3.508570 8.311930 23 C 7.153113 9.366157 5.079814 2.595338 8.141978 24 C 6.354315 8.517823 4.247547 3.509687 7.340616 25 C 5.544676 7.727589 2.868410 4.832473 6.661555 26 C 3.999057 4.278359 4.421819 11.311944 4.595104 27 C 4.340781 4.331409 5.189452 11.487468 4.671020 28 C 5.404063 4.863825 6.540565 12.802499 5.484745 29 C 6.097744 5.325584 7.210184 13.886408 6.163830 30 C 5.860397 5.278630 6.682698 13.750779 6.106266 31 C 4.879474 4.774069 5.351743 12.528676 5.370862 32 H 2.099123 2.151190 6.384387 9.622073 1.080776 33 H 3.231719 2.148382 6.122004 12.214949 3.147492 34 H 3.256588 5.001638 1.932124 8.131671 4.376088 35 H 5.106176 6.103925 3.316629 10.931513 6.142489 36 H 6.946061 8.964594 3.347759 7.718095 8.253440 37 H 6.884528 9.092640 4.065607 5.634829 8.101426 38 H 8.045828 10.285359 5.828034 3.490537 9.100195 39 H 6.616635 8.665288 4.887765 3.492547 7.480021 40 H 5.157776 7.224680 2.525037 5.646186 6.244916 41 H 4.131914 4.405676 4.940070 10.687220 4.474649 42 H 7.034183 6.032929 8.284963 14.889185 6.972295 43 H 6.659120 5.958143 7.441032 14.659769 6.880381 44 H 3.261388 3.970535 4.038089 10.876873 4.124674 45 H 2.518834 4.195169 2.735921 9.114867 3.753241 46 H 5.642732 6.904554 3.002813 9.652520 6.638808 47 H 6.654694 7.874633 3.486492 10.575540 7.730460 48 H 6.076220 6.861451 4.185282 11.332520 6.939956 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344131 1.553577 0.000000 14 C 4.760927 2.549603 1.563919 0.000000 15 C 5.838097 3.921389 2.560049 1.535504 0.000000 16 C 5.441910 2.967715 2.521316 1.506432 2.487557 17 C 7.219206 4.774199 4.810583 3.917155 4.684436 18 C 6.664620 4.354529 4.256960 3.669097 4.360136 19 C 10.323118 8.892329 8.891047 8.910295 9.277733 20 C 7.366870 5.318015 5.262203 4.931706 5.495547 21 C 8.335816 6.337905 6.492814 6.137823 6.787527 22 C 9.205801 7.409728 7.555120 7.334371 7.902885 23 C 9.208359 7.603569 7.589343 7.528763 7.943037 24 C 8.340451 6.779567 6.571199 6.589640 6.879550 25 C 7.376873 5.594084 5.323372 5.230156 5.568475 26 C 3.218084 2.512290 1.526221 2.538056 3.003934 27 C 3.600991 3.567158 2.532943 3.629294 3.682722 28 C 4.234288 4.701992 3.806366 4.779172 4.685947 29 C 4.540723 5.063713 4.350783 5.133813 5.127423 30 C 4.237530 4.383095 3.849033 4.427694 4.660359 31 C 3.580646 3.107858 2.563036 3.125061 3.626170 32 H 3.131378 4.460437 5.201301 6.634645 7.614204 33 H 1.080494 2.855932 3.535350 4.813842 5.836636 34 H 4.362711 2.651992 1.924585 2.492038 3.080524 35 H 4.876569 2.751076 2.166611 1.092192 2.154731 36 H 8.143530 5.732283 5.869616 4.953863 5.684367 37 H 8.574747 6.486770 6.781577 6.303524 7.067467 38 H 10.033883 8.262160 8.511582 8.263924 8.883476 39 H 8.593214 7.242973 6.916110 7.065049 7.216729 40 H 6.843576 5.128152 4.620085 4.608416 4.789616 41 H 3.903619 3.806582 2.724852 3.871197 3.833397 42 H 5.364304 6.108242 5.433626 6.185571 6.095495 43 H 4.894724 5.066184 4.698287 5.102184 5.373527 44 H 2.736711 1.090445 2.190119 2.809598 4.228216 45 H 3.309677 1.090355 2.180555 2.760716 4.197417 46 H 6.018524 4.219275 2.780653 2.169150 1.091988 47 H 6.795583 4.715990 3.511014 2.171887 1.092396 48 H 5.800420 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717020 3.034926 2.503582 3.719741 1.400147 22 C 5.972974 4.411732 3.775513 2.453607 2.420845 23 C 6.316619 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454094 2.420861 25 C 4.155603 3.756530 2.486783 3.720525 1.399736 26 C 3.866618 6.243177 5.749484 10.262252 6.751165 27 C 4.882605 7.241881 6.556932 10.503494 7.366944 28 C 6.138327 8.535600 7.910956 11.839779 8.748547 29 C 6.585649 8.991120 8.552285 12.884181 9.541135 30 C 5.873828 8.213047 7.955471 12.697145 9.080791 31 C 4.527286 6.847151 6.598107 11.453733 7.747834 32 H 6.805567 8.010034 7.106887 8.879609 7.184150 33 H 5.698562 7.610949 7.192395 11.229852 8.046745 34 H 2.457989 4.200514 3.180661 7.074630 3.776405 35 H 2.119984 4.266778 4.328938 9.790771 5.699073 36 H 3.489964 1.079757 2.208546 6.611137 2.939757 37 H 4.822920 2.753656 2.729098 4.584931 2.160949 38 H 6.859834 5.077512 4.648855 2.674879 3.403760 39 H 6.179778 5.875617 4.633396 2.675719 3.403881 40 H 3.777960 4.022722 2.686194 4.594123 2.150692 41 H 4.904756 7.145194 6.286112 9.746331 6.909141 42 H 7.650925 10.058974 9.630200 13.903069 10.613132 43 H 6.517112 8.771360 8.654343 13.588156 9.854693 44 H 3.358067 5.097041 4.952347 9.789571 6.060370 45 H 2.577497 3.928713 3.507312 8.031046 4.422314 46 H 2.771909 4.807056 4.203493 8.591535 5.103894 47 H 2.697658 4.501472 4.416762 9.467819 5.611433 48 H 3.440309 5.716734 5.412951 10.250677 6.539057 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007194 9.044284 9.000870 7.907683 6.705013 27 C 8.681524 9.584461 9.342073 8.136471 7.060622 28 C 10.064733 10.967881 10.702899 9.477259 8.425695 29 C 10.819724 11.822545 11.684540 10.514460 9.381444 30 C 10.294129 11.397379 11.421887 10.345905 9.123430 31 C 8.937383 10.064965 10.149446 9.123958 7.869187 32 H 7.940762 8.373430 8.098322 7.350612 6.863334 33 H 9.044921 10.002158 10.062756 9.176461 8.129748 34 H 5.095216 5.981319 5.821100 4.711787 3.530217 35 H 6.793313 8.061527 8.386157 7.534946 6.162566 36 H 2.942462 4.261709 5.272138 5.280896 4.280837 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242457 9.030481 8.656131 7.397790 6.423746 42 H 11.897789 12.889501 12.723567 11.533886 10.422744 43 H 11.020917 12.176331 12.284286 11.254735 9.999551 44 H 6.997736 8.150154 8.470741 7.718421 6.494127 45 H 5.340763 6.428818 6.725062 6.024366 4.851018 46 H 6.462643 7.449657 7.320063 6.160152 4.928740 47 H 6.816850 7.974119 8.116868 7.144097 5.827917 48 H 7.844603 8.946755 8.938877 7.825391 6.543250 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566441 5.501271 6.282304 7.050982 7.102988 33 H 3.044364 3.530690 3.905632 3.892665 3.446245 34 H 3.196982 3.608853 4.993298 5.876876 5.635211 35 H 2.757778 4.039492 4.998063 5.054812 4.098667 36 H 7.296754 8.317018 9.605664 10.030731 9.208130 37 H 8.305076 9.120031 10.488730 11.129238 10.479337 38 H 10.015570 10.600519 11.984769 12.809249 12.338362 39 H 8.135289 8.179774 9.467707 10.597807 10.570799 40 H 5.900517 6.141387 7.484834 8.489600 8.322636 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750527 3.990064 4.925216 4.984120 4.055971 45 H 3.461276 4.469460 5.690255 6.121071 5.430037 46 H 3.332333 3.678559 4.771530 5.477296 5.249534 47 H 4.010723 4.743405 5.667714 5.991361 5.427279 48 H 2.669065 3.205875 3.957426 4.272398 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408649 0.000000 33 H 2.985924 4.162233 0.000000 34 H 4.435169 5.011813 4.928212 0.000000 35 H 2.823039 7.125887 4.723244 3.494278 0.000000 36 H 7.844649 8.823025 8.540676 5.240513 5.211909 37 H 9.100583 8.398346 9.218008 5.625588 6.805887 38 H 10.991390 9.119293 10.834721 7.001996 8.928468 39 H 9.425139 7.399195 9.455105 4.997832 8.072670 40 H 7.126281 6.511838 7.555904 2.755374 5.623749 41 H 3.366938 5.159988 4.110262 3.168632 4.522100 42 H 3.386794 7.810717 4.654751 6.930189 6.062230 43 H 2.135497 7.896088 3.966679 6.556836 4.571289 44 H 2.819297 5.160293 2.701182 3.632105 2.565216 45 H 4.112939 4.601902 3.798864 2.537842 3.069252 46 H 4.259596 7.385588 6.174165 2.651963 3.061315 47 H 4.434028 8.584026 6.759031 3.894341 2.513396 48 H 3.078329 7.834922 5.639187 3.746453 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726984 2.457852 0.000000 39 H 6.291332 4.956958 4.302715 0.000000 40 H 4.746936 4.297682 4.956361 2.472531 0.000000 41 H 8.220929 8.792512 10.068847 7.338571 5.459789 42 H 11.094685 12.212320 13.880684 11.576543 9.511233 43 H 9.717308 11.122338 13.085492 11.532101 9.240381 44 H 5.987290 7.000779 8.946530 8.243088 6.076005 45 H 4.834390 5.445746 7.240985 6.599222 4.560197 46 H 5.817980 6.900190 8.476782 6.381383 4.041128 47 H 5.393486 7.007554 8.908225 7.555088 5.156900 48 H 6.714560 8.126167 9.937399 8.086634 5.700717 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472692 5.980981 4.535917 0.000000 45 H 4.538776 7.176197 6.086170 1.772237 0.000000 46 H 3.518011 6.437411 6.084124 4.762095 4.409461 47 H 4.912108 6.911095 6.007958 4.909448 4.851867 48 H 3.563575 5.173861 4.576155 4.425139 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320465 0.0729804 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122138992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697594109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000013 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2581 463. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2847 2398. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000116 0.000001711 0.000000992 2 9 0.000000407 0.000001750 0.000001123 3 9 -0.000001466 -0.000000159 -0.000000458 4 8 -0.000000514 -0.000000270 -0.000000244 5 7 0.000001192 -0.000000326 0.000000147 6 7 0.000001249 -0.000001120 -0.000000448 7 7 0.000001963 -0.000001063 -0.000000024 8 7 -0.000000459 0.000000244 -0.000000144 9 7 -0.000000092 -0.000003134 -0.000001745 10 6 0.000001923 -0.000001556 -0.000000182 11 6 0.000001358 -0.000000665 0.000000183 12 6 0.000001171 0.000000601 0.000000615 13 6 0.000000215 0.000000416 0.000000229 14 6 -0.000000594 0.000001002 0.000000806 15 6 -0.000001476 0.000001316 0.000000150 16 6 -0.000000361 0.000001043 0.000000492 17 6 0.000000268 0.000000909 0.000000592 18 6 -0.000000132 0.000000278 0.000000356 19 6 -0.000000232 -0.000002355 -0.000001810 20 6 0.000000047 -0.000000330 -0.000000376 21 6 0.000000510 -0.000000647 0.000000135 22 6 0.000000233 -0.000001078 -0.000000731 23 6 -0.000000084 -0.000001763 -0.000001253 24 6 -0.000000585 -0.000001677 -0.000001117 25 6 -0.000000374 -0.000001123 -0.000000669 26 6 -0.000000193 0.000000613 0.000000259 27 6 -0.000000731 0.000000129 -0.000000001 28 6 -0.000000569 0.000000128 -0.000000222 29 6 -0.000000724 0.000000896 0.000000302 30 6 -0.000000362 0.000001456 0.000000913 31 6 -0.000000039 0.000001458 0.000000746 32 1 0.000002068 -0.000002183 -0.000000686 33 1 0.000001393 0.000000123 0.000000472 34 1 -0.000000283 -0.000000232 -0.000000429 35 1 -0.000000138 0.000001538 0.000001001 36 1 0.000000268 0.000001136 0.000000806 37 1 0.000000770 -0.000000143 0.000000164 38 1 0.000000672 -0.000001326 -0.000000573 39 1 -0.000000968 -0.000002125 -0.000001585 40 1 -0.000000845 -0.000000926 -0.000000858 41 1 -0.000000947 -0.000000308 -0.000000569 42 1 -0.000000789 0.000001023 0.000000308 43 1 -0.000000016 0.000001897 0.000001132 44 1 0.000001289 0.000000770 0.000000895 45 1 0.000001007 0.000000101 0.000000449 46 1 -0.000001752 0.000000731 -0.000000056 47 1 -0.000001736 0.000001819 0.000000554 48 1 -0.000001660 0.000001424 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000498 RMS 0.000000086 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -1.00D-09 DEPred=-1.00D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00002 0.00031 0.00224 0.00449 0.00540 Eigenvalues --- 0.00846 0.00995 0.01044 0.01307 0.01319 Eigenvalues --- 0.01701 0.01728 0.01845 0.01933 0.02001 Eigenvalues --- 0.02041 0.02071 0.02125 0.02150 0.02167 Eigenvalues --- 0.02181 0.02208 0.02231 0.02275 0.02304 Eigenvalues --- 0.02359 0.02441 0.02638 0.02735 0.03107 Eigenvalues --- 0.03206 0.03472 0.03710 0.04301 0.04440 Eigenvalues --- 0.04689 0.04998 0.05236 0.05348 0.05557 Eigenvalues --- 0.05631 0.05871 0.06472 0.06755 0.07494 Eigenvalues --- 0.07912 0.08479 0.09107 0.09459 0.11255 Eigenvalues --- 0.11876 0.12327 0.12965 0.13798 0.14170 Eigenvalues --- 0.14525 0.15039 0.15232 0.15399 0.15649 Eigenvalues --- 0.15864 0.15921 0.15949 0.16574 0.16851 Eigenvalues --- 0.17756 0.17895 0.18095 0.18786 0.20038 Eigenvalues --- 0.20254 0.21438 0.21730 0.22088 0.22422 Eigenvalues --- 0.22498 0.22720 0.23123 0.23563 0.24117 Eigenvalues --- 0.24315 0.24890 0.25752 0.26895 0.27453 Eigenvalues --- 0.27625 0.29052 0.30109 0.31219 0.31369 Eigenvalues --- 0.31967 0.32379 0.33003 0.33763 0.34211 Eigenvalues --- 0.34310 0.34593 0.34679 0.35070 0.35271 Eigenvalues --- 0.35345 0.35432 0.35520 0.35614 0.35639 Eigenvalues --- 0.35736 0.36059 0.36301 0.36571 0.36977 Eigenvalues --- 0.37515 0.37809 0.39096 0.39709 0.41126 Eigenvalues --- 0.41883 0.42252 0.43035 0.43837 0.44426 Eigenvalues --- 0.44834 0.45867 0.46464 0.46693 0.47730 Eigenvalues --- 0.48100 0.48849 0.49176 0.50698 0.51242 Eigenvalues --- 0.51964 0.52966 0.54402 0.56285 0.59567 Eigenvalues --- 0.62033 0.67404 1.21536 Eigenvalue 1 is 2.38D-05 Eigenvector: D65 D76 D75 D63 D74 1 0.31732 -0.31657 -0.28711 0.27605 -0.27355 D67 D73 D13 D27 D2 1 0.27131 -0.24410 -0.16366 0.14291 -0.13478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-3.72588792D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39121 0.01558 0.29725 0.02681 0.26915 Iteration 1 RMS(Cart)= 0.00007683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78682 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64511 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00001 0.00001 1.85948 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89738 A21 1.91400 0.00000 0.00000 -0.00001 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-0.00869 D124 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.535002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992666 7.927714 6.675696 2 9 0 -2.010681 10.811502 2.836271 3 9 0 2.407196 9.474673 -0.004156 4 8 0 1.072892 8.393728 4.466384 5 7 0 1.118798 11.166197 5.086198 6 7 0 2.148035 10.902687 5.922780 7 7 0 2.708318 12.540692 4.467697 8 7 0 -0.510915 7.358487 6.485673 9 7 0 3.788504 4.283311 11.980716 10 6 0 3.072218 11.751451 5.513057 11 6 0 1.473260 12.137987 4.227342 12 6 0 -0.104772 10.395471 5.143752 13 6 0 -0.064933 9.168833 4.191188 14 6 0 -1.365022 8.318308 4.370686 15 6 0 -1.372437 7.102749 3.432533 16 6 0 -1.498582 7.858744 5.799074 17 6 0 -2.208981 7.236781 8.039766 18 6 0 -0.890591 7.008275 7.764948 19 6 0 2.997410 4.746002 11.269980 20 6 0 0.110046 6.430815 8.681504 21 6 0 -0.108119 6.400791 10.064228 22 6 0 0.832882 5.846093 10.916702 23 6 0 2.017536 5.318199 10.390603 24 6 0 2.251358 5.350825 9.011635 25 6 0 1.300989 5.904352 8.167942 26 6 0 0.060043 9.653219 2.749279 27 6 0 1.185306 9.327917 1.994050 28 6 0 1.309329 9.803264 0.698717 29 6 0 0.347772 10.603678 0.104599 30 6 0 -0.780492 10.934515 0.846731 31 6 0 -0.902803 10.458337 2.140748 32 1 0 4.040964 11.807542 5.988935 33 1 0 0.809237 12.516235 3.463495 34 1 0 0.910260 7.951710 5.318865 35 1 0 -2.220243 8.955198 4.134354 36 1 0 -2.757335 7.023318 8.945091 37 1 0 -1.011224 6.828541 10.485473 38 1 0 0.658492 5.828276 11.986311 39 1 0 3.170318 4.942324 8.607090 40 1 0 1.476033 5.926151 7.098828 41 1 0 1.959728 8.708903 2.426511 42 1 0 0.479637 10.958191 -0.910374 43 1 0 -1.564719 11.557555 0.433724 44 1 0 -0.944814 11.045806 4.897864 45 1 0 -0.212260 10.060303 6.175733 46 1 0 -0.492060 6.482584 3.613553 47 1 0 -2.268014 6.499873 3.599311 48 1 0 -1.364255 7.424897 2.388871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901194 0.000000 3 F 8.727658 5.419665 0.000000 4 O 4.650483 4.243974 4.789001 0.000000 5 N 5.469773 3.870610 5.516604 2.841278 0.000000 6 N 5.986999 5.179747 6.102046 3.093848 1.352271 7 N 7.658724 5.283995 5.430342 4.457794 2.190514 8 N 2.553276 5.243162 7.423712 2.767255 4.371859 9 N 9.349289 12.643920 13.133751 8.985281 10.101279 10 C 7.263300 5.821044 6.005465 4.045631 2.083406 11 C 6.607975 3.979006 5.086360 3.773183 1.344490 12 C 4.095926 3.021595 5.801621 2.419235 1.447224 13 C 4.035440 2.884458 4.879126 1.403982 2.488318 14 C 2.848659 2.997886 5.891184 2.440957 3.846010 15 C 3.718039 3.810214 5.632271 2.952137 5.045045 16 C 1.733641 4.214170 7.179401 2.945293 4.277630 17 C 1.718208 6.316194 9.540541 4.987813 5.936160 18 C 2.539795 6.325424 8.793037 4.081087 5.338695 19 C 8.192177 11.532507 12.239887 7.956042 9.109735 20 C 3.986327 7.606225 9.485919 4.748404 6.030561 21 C 4.704706 8.678564 10.823489 6.058254 6.999658 22 C 6.078988 9.901237 11.615085 6.939356 7.898103 23 C 6.761082 10.172061 11.201746 6.741483 7.946290 24 C 6.292596 9.280037 9.915386 5.595297 7.107060 25 C 4.975567 7.967057 8.986326 4.466604 6.100603 26 C 5.264328 2.374255 3.622486 2.358098 2.978465 27 C 6.429139 3.622801 2.346781 2.645332 3.597926 28 C 7.599284 4.075309 1.344364 4.029641 4.598247 29 C 7.842106 3.614903 2.351107 4.943162 5.072202 30 C 6.921806 2.342385 3.607839 4.795052 4.651243 31 C 5.597976 1.354943 4.065010 3.684368 3.641924 32 H 8.062051 6.895926 6.635406 4.773022 3.124950 33 H 6.769581 3.354320 4.881514 4.250925 2.133447 34 H 4.132118 4.782633 5.735398 0.973937 3.229636 35 H 2.847943 2.274819 6.229792 3.357116 4.116275 36 H 2.454275 7.226722 10.619347 6.050412 6.861408 37 H 4.432686 8.681773 11.345480 6.559176 7.245994 38 H 6.777997 10.755476 12.654070 7.956292 8.735952 39 H 7.115140 9.725859 9.761049 5.784188 7.439221 40 H 4.914730 7.361604 7.994464 3.630595 5.624623 41 H 6.572065 4.511426 2.587426 2.246529 3.717444 42 H 8.876324 4.501172 2.595677 5.986481 6.034125 43 H 7.360502 2.554938 4.506245 5.764472 5.385159 44 H 4.132419 2.332624 6.142819 3.360183 2.075683 45 H 3.539570 3.866603 6.737621 2.711265 2.044946 46 H 4.209293 4.652946 5.517798 2.613211 5.167183 47 H 3.468140 4.386182 6.609992 3.937024 5.954487 48 H 4.613178 3.476654 4.914468 3.345800 5.238172 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 4.466343 6.425803 0.000000 9 N 9.121725 11.215908 7.624776 0.000000 10 C 1.319996 1.359449 5.751779 9.905393 0.000000 11 C 2.203588 1.321102 5.646294 11.277017 2.087855 12 C 2.437067 3.601736 3.344993 9.962941 3.473951 13 C 3.301801 4.374565 2.956504 9.969657 4.273052 14 C 4.629209 5.867711 2.474657 10.037559 5.725433 15 C 5.747573 6.877162 3.182655 10.375740 6.759732 16 C 4.751706 6.433601 1.302752 8.885365 6.010590 17 C 6.074873 8.066658 2.305091 7.760407 7.393076 18 C 5.271933 7.377781 1.379618 6.862366 6.578191 19 C 8.198705 10.349485 6.482516 1.159767 9.067750 20 C 5.635743 7.863701 2.463299 5.387730 6.864598 21 C 6.519884 8.772221 3.726322 4.831183 7.710854 22 C 7.227588 9.482857 4.871051 3.508578 8.311875 23 C 7.152970 9.366024 5.079794 2.595339 8.141839 24 C 6.354122 8.517651 4.247510 3.509679 7.340428 25 C 5.544510 7.727444 2.868367 4.832469 6.661399 26 C 3.998999 4.278297 4.421813 11.311797 4.595024 27 C 4.340699 4.331330 5.189460 11.487306 4.670906 28 C 5.403980 4.863732 6.540572 12.802332 5.484622 29 C 6.097671 5.325489 7.210182 13.886247 6.163717 30 C 5.860339 5.278542 6.682688 13.750632 6.106174 31 C 4.879430 4.774002 5.351731 12.528539 5.370792 32 H 2.099124 2.151190 6.384391 9.621810 1.080775 33 H 3.231718 2.148379 6.121987 12.214751 3.147488 34 H 3.256542 5.001625 1.932121 8.131525 4.376049 35 H 5.106176 6.103900 3.316623 10.931467 6.142475 36 H 6.945972 8.964476 3.347757 7.718205 8.253350 37 H 6.884602 9.092705 4.065655 5.634833 8.101510 38 H 8.045794 10.285324 5.828042 3.490548 9.100171 39 H 6.616381 8.665057 4.887711 3.492536 7.479764 40 H 5.157575 7.224509 2.524976 5.646174 6.244726 41 H 4.131833 4.405614 4.940091 10.687054 4.474539 42 H 7.034105 6.032826 8.284961 14.889017 6.972174 43 H 6.659064 5.958049 7.441019 14.659627 6.880291 44 H 3.261388 3.970529 4.038036 10.876693 4.124675 45 H 2.518847 4.195175 2.735885 9.114691 3.753255 46 H 5.642690 6.904539 3.002771 9.652432 6.638762 47 H 6.654680 7.874609 3.486503 10.575563 7.730432 48 H 6.076159 6.861394 4.185258 11.332430 6.939877 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344133 1.553579 0.000000 14 C 4.760918 2.549601 1.563918 0.000000 15 C 5.838094 3.921386 2.560044 1.535504 0.000000 16 C 5.441885 2.967683 2.521305 1.506429 2.487561 17 C 7.219093 4.774088 4.810542 3.917156 4.684481 18 C 6.664563 4.354455 4.256933 3.669099 4.360152 19 C 10.322947 8.892172 8.890932 8.910244 9.277683 20 C 7.366800 5.317926 5.262157 4.931694 5.495539 21 C 8.335791 6.337867 6.492805 6.137841 6.787534 22 C 9.205735 7.409655 7.555078 7.334368 7.902873 23 C 9.208232 7.603442 7.589255 7.528728 7.943001 24 C 8.340292 6.779405 6.571080 6.589580 6.879499 25 C 7.376735 5.593929 5.323265 5.230100 5.568434 26 C 3.218063 2.512291 1.526221 2.538062 3.003953 27 C 3.600973 3.567155 2.532947 3.629308 3.682751 28 C 4.234265 4.701992 3.806370 4.779184 4.685980 29 C 4.540687 5.063715 4.350784 5.133817 5.127453 30 C 4.237485 4.383099 3.849033 4.427694 4.660387 31 C 3.580612 3.107867 2.563036 3.125059 3.626188 32 H 3.131375 4.460427 5.201257 6.634619 7.614144 33 H 1.080491 2.855926 3.535366 4.813833 5.836651 34 H 4.362718 2.651966 1.924589 2.492056 3.080534 35 H 4.876552 2.751088 2.166617 1.092192 2.154738 36 H 8.143398 5.732162 5.869570 4.953858 5.684412 37 H 8.574794 6.486804 6.781626 6.303586 7.067505 38 H 10.033839 8.262110 8.511558 8.263935 8.883472 39 H 8.593006 7.242771 6.915953 7.064962 7.216654 40 H 6.843416 5.127971 4.619949 4.608336 4.789560 41 H 3.903621 3.806583 2.724862 3.871219 3.833424 42 H 5.364265 6.108243 5.433627 6.185575 6.095527 43 H 4.894667 5.066187 4.698286 5.102183 5.373558 44 H 2.736703 1.090443 2.190117 2.809579 4.228210 45 H 3.309679 1.090356 2.180560 2.760724 4.197414 46 H 6.018539 4.219264 2.780653 2.169146 1.091987 47 H 6.795579 4.715994 3.511015 2.171893 1.092397 48 H 5.800404 4.242637 2.824516 2.173884 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226570 1.365976 0.000000 19 C 7.735239 6.613983 5.702603 0.000000 20 C 3.596536 2.537577 1.474724 4.227964 0.000000 21 C 4.717049 3.034954 2.503594 3.719742 1.400150 22 C 5.972990 4.411769 3.775524 2.453608 2.420847 23 C 6.316612 5.202964 4.267039 1.435573 2.792391 24 C 5.538254 4.939229 3.764733 2.454084 2.420864 25 C 4.155572 3.756552 2.486780 3.720519 1.399734 26 C 3.866614 6.243148 5.749467 10.262127 6.751125 27 C 4.882615 7.241872 6.556932 10.503359 7.366915 28 C 6.138336 8.535592 7.910957 11.839643 8.748519 29 C 6.585646 8.991099 8.552276 12.884048 9.541101 30 C 5.873817 8.213012 7.955452 12.697022 9.080752 31 C 4.527272 6.847111 6.598084 11.453616 7.747793 32 H 6.805559 8.009968 7.106858 8.879403 7.184097 33 H 5.698525 7.610817 7.192325 11.229686 8.046666 34 H 2.458000 4.200486 3.180638 7.074499 3.776348 35 H 2.119976 4.266769 4.328937 9.790730 5.699064 36 H 3.489959 1.079756 2.208551 6.611231 2.939798 37 H 4.822984 2.753683 2.729123 4.584928 2.160957 38 H 6.859860 5.077550 4.648867 2.674880 3.403762 39 H 6.179731 5.875648 4.633394 2.675711 3.403881 40 H 3.777910 4.022740 2.686190 4.594111 2.150691 41 H 4.904779 7.145201 6.286125 9.746195 6.909121 42 H 7.650923 10.058954 9.630191 13.902932 10.613099 43 H 6.517097 8.771318 8.654319 13.588036 9.854653 44 H 3.358006 5.096895 4.952249 9.789410 6.060265 45 H 2.577471 3.928586 3.507223 8.030887 4.422212 46 H 2.771895 4.807077 4.203482 8.591449 5.103856 47 H 2.697687 4.501573 4.416821 9.467837 5.611473 48 H 3.440312 5.716778 5.412960 10.250595 6.539036 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407683 1.399592 0.000000 24 C 2.788819 2.426242 1.399032 0.000000 25 C 2.414112 2.788943 2.407745 1.386150 0.000000 26 C 8.007187 9.044240 9.000778 7.907563 6.704913 27 C 8.681519 9.584415 9.341977 8.136352 7.060532 28 C 10.064729 10.967836 10.702804 9.477143 8.425610 29 C 10.819719 11.822501 11.684446 10.514343 9.381353 30 C 10.294124 11.397339 11.421797 10.345790 9.123335 31 C 8.937379 10.064928 10.149360 9.123843 7.869088 32 H 7.940772 8.373384 8.098180 7.350416 6.863177 33 H 9.044881 10.002082 10.062631 9.176311 8.129615 34 H 5.095185 5.981253 5.820993 4.711655 3.530097 35 H 6.793339 8.061535 8.386130 7.534891 6.162512 36 H 2.942508 4.261780 5.272223 5.280972 4.280893 37 H 1.084443 2.133515 3.385782 3.873020 3.401677 38 H 2.147061 1.083879 2.157189 3.407915 3.872795 39 H 3.872793 3.408037 2.156642 1.083982 2.147729 40 H 3.395352 3.872495 3.390960 2.142652 1.083568 41 H 8.242457 9.030438 8.656037 7.397675 6.423665 42 H 11.897783 12.889455 12.723471 11.533768 10.422655 43 H 11.020912 12.176293 12.284199 11.254621 9.999455 44 H 6.997681 8.150070 8.470607 7.718254 6.493966 45 H 5.340718 6.428738 6.724929 6.024196 4.850850 46 H 6.462608 7.449603 7.319991 6.160073 4.928675 47 H 6.816899 7.974159 8.116892 7.144109 5.827934 48 H 7.844601 8.946727 8.938813 7.825307 6.543182 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385361 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442931 2.786011 2.380964 1.390393 0.000000 31 C 1.394848 2.378985 2.720681 2.393944 1.384264 32 H 5.566346 5.501130 6.282147 7.050842 7.102879 33 H 3.044382 3.530732 3.905675 3.892687 3.446235 34 H 3.196994 3.608877 4.993324 5.876896 5.635225 35 H 2.757784 4.039503 4.998069 5.054811 4.098664 36 H 7.296717 8.317004 9.605651 10.030701 9.208083 37 H 8.305126 9.120082 10.488782 11.129290 10.479390 38 H 10.015543 10.600486 11.984737 12.809220 12.338339 39 H 8.135126 8.179608 9.467543 10.597643 10.570639 40 H 5.900393 6.141278 7.484732 8.489492 8.322520 41 H 2.145859 1.081633 2.146140 3.402918 3.867539 42 H 3.907950 3.404621 2.147421 1.083161 2.162384 43 H 3.410007 3.868920 3.377560 2.162366 1.083404 44 H 2.750537 3.990073 4.925231 4.984139 4.055991 45 H 3.461279 4.469457 5.690255 6.121075 5.430046 46 H 3.332374 3.678623 4.771603 5.477362 5.249589 47 H 4.010735 4.743428 5.667735 5.991374 5.427289 48 H 2.669070 3.205874 3.957436 4.272422 3.877679 31 32 33 34 35 31 C 0.000000 32 H 6.408568 0.000000 33 H 2.985915 4.162230 0.000000 34 H 4.435179 5.011761 4.928234 0.000000 35 H 2.823037 7.125872 4.723218 3.494295 0.000000 36 H 7.844598 8.822955 8.540519 5.240484 5.211891 37 H 9.100638 8.398447 9.218032 5.625606 6.805961 38 H 10.991371 9.119280 10.834663 7.001942 8.928493 39 H 9.424982 7.398917 9.454914 4.997668 8.072587 40 H 7.126158 6.511643 7.555758 2.755223 5.623671 41 H 3.366937 5.159842 4.110321 3.168665 4.522117 42 H 3.386789 7.810565 4.654769 6.930208 6.062229 43 H 2.135496 7.895983 3.966642 6.556847 4.571284 44 H 2.819321 5.160297 2.701161 3.632075 2.565211 45 H 4.112953 4.601919 3.798854 2.537801 3.069279 46 H 4.259634 7.385522 6.174208 2.651966 3.061318 47 H 4.434032 8.583989 6.759033 3.894371 2.513399 48 H 3.078354 7.834821 5.639202 3.746440 2.474115 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.727053 2.457844 0.000000 39 H 6.291411 4.956958 4.302711 0.000000 40 H 4.746985 4.297688 4.956354 2.472523 0.000000 41 H 8.220934 8.792564 10.068814 7.338406 5.459690 42 H 11.094656 12.212371 13.880653 11.576378 9.511128 43 H 9.717252 11.122391 13.085472 11.531945 9.240265 44 H 5.987127 7.000794 8.946469 8.242885 6.075822 45 H 4.834256 5.445777 7.240932 6.599018 4.560005 46 H 5.818003 6.900181 8.476731 6.381287 4.041058 47 H 5.393588 7.007623 8.908269 7.555082 5.156905 48 H 6.714607 8.126206 9.937382 8.086517 5.700628 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950529 2.518974 0.000000 44 H 4.472702 5.981000 4.535935 0.000000 45 H 4.538775 7.176199 6.086179 1.772231 0.000000 46 H 3.518072 6.437482 6.084179 4.762083 4.409436 47 H 4.912135 6.911110 6.007970 4.909440 4.851879 48 H 3.563558 5.173888 4.576204 4.425150 4.755289 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774408 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320458 0.0729820 0.0655363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5219875049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4795327047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000045 -0.000005 0.000031 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2847 2398. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000923 0.000000473 -0.000000663 2 9 0.000002449 0.000001478 -0.000000327 3 9 0.000000072 -0.000000673 -0.000001138 4 8 0.000002520 -0.000001379 -0.000001864 5 7 0.000000524 -0.000002024 0.000003080 6 7 0.000003957 0.000001046 -0.000004462 7 7 0.000006122 0.000000338 0.000000504 8 7 -0.000002498 0.000000326 -0.000000343 9 7 -0.000008081 0.000000441 -0.000008473 10 6 0.000001341 -0.000002134 0.000002672 11 6 -0.000001364 -0.000003150 0.000000406 12 6 -0.000001780 0.000001379 -0.000000603 13 6 -0.000000257 0.000002385 0.000003479 14 6 -0.000002361 0.000000375 0.000000343 15 6 -0.000001834 0.000000698 0.000000720 16 6 0.000002568 0.000001157 0.000004750 17 6 -0.000000361 -0.000000534 0.000001110 18 6 0.000001607 0.000001069 -0.000002019 19 6 0.000009159 -0.000006796 0.000006913 20 6 -0.000003492 -0.000000372 0.000001589 21 6 0.000000975 0.000000056 -0.000000693 22 6 -0.000001122 -0.000001740 -0.000000732 23 6 -0.000000960 -0.000000450 -0.000000948 24 6 -0.000001493 -0.000000348 -0.000004568 25 6 0.000001781 -0.000003702 -0.000000484 26 6 -0.000000047 -0.000000787 -0.000000621 27 6 -0.000000210 -0.000000960 -0.000000309 28 6 -0.000002030 0.000000063 0.000001501 29 6 0.000000499 0.000001215 0.000000025 30 6 -0.000000580 0.000001762 0.000000117 31 6 -0.000003273 0.000002347 0.000004983 32 1 0.000002360 -0.000001870 -0.000000574 33 1 0.000000801 0.000000844 -0.000001035 34 1 -0.000001670 0.000000435 -0.000002574 35 1 0.000000506 0.000001199 -0.000000232 36 1 0.000000743 0.000001302 0.000003022 37 1 0.000001056 0.000000451 -0.000000774 38 1 0.000000439 -0.000001254 -0.000000254 39 1 -0.000000928 -0.000002405 -0.000001589 40 1 -0.000000708 -0.000000161 -0.000001191 41 1 -0.000001160 -0.000000006 -0.000000058 42 1 -0.000000891 0.000001295 -0.000000379 43 1 -0.000000592 0.000001681 0.000001019 44 1 0.000000060 0.000001852 0.000000125 45 1 0.000002202 0.000000009 -0.000000069 46 1 -0.000001489 0.000000567 -0.000000082 47 1 -0.000001469 0.000002713 0.000000840 48 1 -0.000002014 0.000001792 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009159 RMS 0.000002261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010831 RMS 0.000001241 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 9.33D-10 DEPred=-2.54D-11 R=-3.68D+01 Trust test=-3.68D+01 RLast= 3.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 1 Eigenvalues --- 0.00021 0.00137 0.00259 0.00284 0.00462 Eigenvalues --- 0.00695 0.00874 0.00898 0.01136 0.01343 Eigenvalues --- 0.01527 0.01676 0.01786 0.01870 0.01975 Eigenvalues --- 0.02034 0.02045 0.02121 0.02136 0.02162 Eigenvalues --- 0.02170 0.02206 0.02219 0.02253 0.02286 Eigenvalues --- 0.02351 0.02415 0.02464 0.02581 0.02609 Eigenvalues --- 0.02964 0.03356 0.03619 0.04218 0.04262 Eigenvalues --- 0.04648 0.04762 0.05046 0.05187 0.05281 Eigenvalues --- 0.05445 0.05620 0.06179 0.06817 0.07278 Eigenvalues --- 0.07565 0.08015 0.08454 0.09054 0.11104 Eigenvalues --- 0.11752 0.12157 0.12910 0.13529 0.13797 Eigenvalues --- 0.14448 0.14839 0.15283 0.15341 0.15641 Eigenvalues --- 0.15797 0.15911 0.15947 0.16064 0.16931 Eigenvalues --- 0.17389 0.17799 0.18227 0.18629 0.19641 Eigenvalues --- 0.20930 0.21459 0.21960 0.22012 0.22140 Eigenvalues --- 0.22795 0.22807 0.22894 0.23557 0.24041 Eigenvalues --- 0.24287 0.24791 0.25880 0.26877 0.27062 Eigenvalues --- 0.28274 0.29124 0.29354 0.30699 0.30886 Eigenvalues --- 0.31885 0.32302 0.32941 0.33941 0.34276 Eigenvalues --- 0.34408 0.34566 0.34961 0.35069 0.35276 Eigenvalues --- 0.35307 0.35433 0.35465 0.35557 0.35614 Eigenvalues --- 0.35781 0.35984 0.36386 0.36707 0.36807 Eigenvalues --- 0.36981 0.38064 0.38742 0.39280 0.40998 Eigenvalues --- 0.41417 0.42528 0.42977 0.43692 0.43924 Eigenvalues --- 0.44252 0.45662 0.46053 0.46398 0.47536 Eigenvalues --- 0.47830 0.48124 0.48889 0.49668 0.50736 Eigenvalues --- 0.51119 0.51434 0.53131 0.53469 0.57959 Eigenvalues --- 0.60146 0.65309 1.27035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-6.43898688D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01744 0.90355 0.01659 0.06395 -0.00154 Iteration 1 RMS(Cart)= 0.00011177 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 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56047 0.00000 -0.00001 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00001 0.00000 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73486 0.00000 0.00001 -0.00002 -0.00002 2.73484 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00001 0.00001 2.49653 R13 2.46184 0.00000 0.00000 -0.00001 -0.00002 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00001 0.00001 2.04184 R18 2.93584 0.00000 0.00000 -0.00001 -0.00002 2.93582 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78682 0.00000 -0.00001 0.00001 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00000 2.71284 R33 2.64590 0.00000 -0.00001 0.00000 0.00000 2.64590 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 0.00000 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00001 -0.00001 0.00000 2.64378 R40 2.61944 0.00000 0.00000 0.00000 -0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04398 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 -0.00001 2.10623 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09901 0.00000 0.00000 0.00001 0.00000 2.09901 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 -0.00001 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00001 0.00000 2.11890 A78 2.08152 0.00000 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3.13758 0.00000 -0.00001 0.00001 0.00000 3.13758 D105 -0.02270 0.00000 -0.00001 0.00000 -0.00001 -0.02270 D106 3.10817 0.00000 0.00000 -0.00002 -0.00002 3.10815 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00001 -0.00002 -0.00002 -0.00195 D109 3.13944 0.00000 -0.00001 -0.00002 -0.00003 3.13942 D110 -0.00022 0.00000 0.00000 0.00001 0.00000 -0.00022 D111 0.00349 0.00000 0.00001 -0.00002 -0.00001 0.00348 D112 -3.13616 0.00000 0.00001 0.00001 0.00002 -3.13615 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00030 0.00000 0.00001 0.00001 0.00001 0.00031 D115 -0.00092 0.00000 0.00000 -0.00002 -0.00002 -0.00094 D116 3.13995 0.00000 0.00001 -0.00002 -0.00001 3.13994 D117 0.00061 0.00000 0.00001 0.00001 0.00002 0.00064 D118 3.14117 0.00000 0.00001 0.00000 0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14023 D120 0.00031 0.00000 0.00001 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 -0.00001 -0.00002 3.13187 D122 0.00083 0.00000 -0.00001 0.00001 0.00000 0.00083 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13975 0.00000 -0.00002 0.00002 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-1.011725D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992638 7.927591 6.675716 2 9 0 -2.010681 10.811511 2.836251 3 9 0 2.407180 9.474611 -0.004170 4 8 0 1.072932 8.393828 4.466415 5 7 0 1.118809 11.166314 5.086104 6 7 0 2.148052 10.902880 5.922695 7 7 0 2.708275 12.540853 4.467564 8 7 0 -0.510845 7.358553 6.485711 9 7 0 3.788317 4.283070 11.980859 10 6 0 3.072204 11.751671 5.512958 11 6 0 1.473231 12.138082 4.227212 12 6 0 -0.104741 10.395578 5.143720 13 6 0 -0.064911 9.168906 4.191211 14 6 0 -1.364990 8.318371 4.370746 15 6 0 -1.372446 7.102822 3.432577 16 6 0 -1.498526 7.858786 5.799130 17 6 0 -2.208937 7.236634 8.039771 18 6 0 -0.890524 7.008230 7.764954 19 6 0 2.997301 4.745825 11.270082 20 6 0 0.110099 6.430761 8.681519 21 6 0 -0.108100 6.400760 10.064237 22 6 0 0.832848 5.846024 10.916736 23 6 0 2.017492 5.318083 10.390667 24 6 0 2.251356 5.350696 9.011709 25 6 0 1.301036 5.904252 8.167985 26 6 0 0.060044 9.653228 2.749275 27 6 0 1.185293 9.327896 1.994045 28 6 0 1.309308 9.803207 0.698698 29 6 0 0.347756 10.603617 0.104565 30 6 0 -0.780512 10.934464 0.846695 31 6 0 -0.902814 10.458322 2.140728 32 1 0 4.040952 11.807803 5.988832 33 1 0 0.809203 12.516269 3.463331 34 1 0 0.910300 7.951791 5.318882 35 1 0 -2.220215 8.955255 4.134422 36 1 0 -2.757286 7.023093 8.945086 37 1 0 -1.011197 6.828561 10.485447 38 1 0 0.658417 5.828204 11.986339 39 1 0 3.170305 4.942142 8.607195 40 1 0 1.476103 5.926040 7.098873 41 1 0 1.959716 8.708898 2.426520 42 1 0 0.479622 10.958110 -0.910417 43 1 0 -1.564746 11.557492 0.433678 44 1 0 -0.944799 11.045893 4.897823 45 1 0 -0.212194 10.060445 6.175714 46 1 0 -0.492062 6.482653 3.613539 47 1 0 -2.268017 6.499955 3.599413 48 1 0 -1.364332 7.424976 2.388915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901299 0.000000 3 F 8.727667 5.419666 0.000000 4 O 4.650510 4.243971 4.788991 0.000000 5 N 5.469935 3.870585 5.516579 2.841267 0.000000 6 N 5.987159 5.179724 6.102034 3.093861 1.352266 7 N 7.658886 5.283971 5.430368 4.457821 2.190514 8 N 2.553272 5.243185 7.423687 2.767255 4.371924 9 N 9.349247 12.644081 13.133947 8.985462 10.101633 10 C 7.263463 5.821029 6.005494 4.045671 2.083410 11 C 6.608130 3.978970 5.086347 3.773180 1.344485 12 C 4.096086 3.021593 5.801611 2.419226 1.447214 13 C 4.035494 2.884456 4.879130 1.403983 2.488306 14 C 2.848655 2.997889 5.891183 2.440964 3.846007 15 C 3.717958 3.810160 5.632245 2.952184 5.045044 16 C 1.733640 4.214207 7.179395 2.945301 4.277685 17 C 1.718212 6.316302 9.540548 4.987849 5.936365 18 C 2.539792 6.325488 8.793018 4.081103 5.338850 19 C 8.192142 11.532646 12.240033 7.956193 9.110049 20 C 3.986316 7.606303 9.485926 4.748451 6.030752 21 C 4.704661 8.678613 10.823493 6.058281 6.999830 22 C 6.078939 9.901311 11.615134 6.939423 7.898325 23 C 6.761050 10.172175 11.201840 6.741600 7.946561 24 C 6.292592 9.280179 9.915494 5.595447 7.107352 25 C 4.975580 7.967186 8.986386 4.466727 6.100861 26 C 5.264374 2.374254 3.622486 2.358092 2.978454 27 C 6.429153 3.622799 2.346783 2.645321 3.597921 28 C 7.599304 4.075307 1.344366 4.029629 4.598226 29 C 7.842154 3.614907 2.351107 4.943155 5.072167 30 C 6.921869 2.342384 3.607842 4.795045 4.651211 31 C 5.598042 1.354940 4.065013 3.684362 3.641902 32 H 8.062211 6.895914 6.635440 4.773062 3.124955 33 H 6.769740 3.354277 4.881473 4.250911 2.133453 34 H 4.132131 4.782634 5.735373 0.973934 3.229679 35 H 2.847965 2.274828 6.229804 3.357117 4.116256 36 H 2.454291 7.226852 10.619360 6.050453 6.861642 37 H 4.432608 8.681766 11.345437 6.559146 7.246098 38 H 6.777930 10.755536 12.654120 7.956351 8.736168 39 H 7.115151 9.726043 9.761211 5.784391 7.439560 40 H 4.914765 7.361755 7.994528 3.630753 5.624889 41 H 6.572056 4.511420 2.587429 2.246514 3.717446 42 H 8.876376 4.501180 2.595676 5.986474 6.034084 43 H 7.360577 2.554936 4.506251 5.764466 5.385123 44 H 4.132597 2.332621 6.142818 3.360178 2.075675 45 H 3.539764 3.866609 6.737602 2.711248 2.044937 46 H 4.209234 4.652890 5.517720 2.613273 5.167208 47 H 3.467977 4.386132 6.609981 3.937054 5.954474 48 H 4.613097 3.476563 4.914484 3.345883 5.238170 6 7 8 9 10 6 N 0.000000 7 N 2.261463 0.000000 8 N 4.466427 6.425877 0.000000 9 N 9.122155 11.216376 7.624831 0.000000 10 C 1.319996 1.359449 5.751867 9.905886 0.000000 11 C 2.203581 1.321109 5.646350 11.277406 2.087862 12 C 2.437054 3.601729 3.345053 9.963189 3.473946 13 C 3.301803 4.374581 2.956512 9.969823 4.273076 14 C 4.629221 5.867726 2.474650 10.037632 5.725459 15 C 5.747611 6.877184 3.182669 10.375819 6.759785 16 C 4.751769 6.433661 1.302744 8.885395 6.010659 17 C 6.075090 8.066869 2.305099 7.760333 7.393294 18 C 5.272111 7.377944 1.379617 6.862355 6.578368 19 C 8.199091 10.349891 6.482564 1.159765 9.068184 20 C 5.635975 7.863916 2.463319 5.387719 6.864833 21 C 6.520098 8.772426 3.726314 4.831162 7.711078 22 C 7.227862 9.483132 4.871061 3.508559 8.312172 23 C 7.153306 9.366363 5.079832 2.595339 8.142207 24 C 6.354480 8.518004 4.247576 3.509691 7.340813 25 C 5.544821 7.727737 2.868440 4.832474 6.661720 26 C 3.999000 4.278320 4.421810 11.311975 4.595053 27 C 4.340711 4.331382 5.189438 11.487492 4.670960 28 C 5.403972 4.863760 6.540551 12.802522 5.484652 29 C 6.097644 5.325476 7.210178 13.886438 6.163713 30 C 5.860313 5.278524 6.682692 13.750813 6.106166 31 C 4.879414 4.773999 5.351736 12.528712 5.370796 32 H 2.099126 2.151197 6.384479 9.622361 1.080778 33 H 3.231719 2.148386 6.122037 12.215112 3.147499 34 H 3.256616 5.001695 1.932117 8.131693 4.376138 35 H 5.106165 6.103893 3.316619 10.931530 6.142475 36 H 6.946217 8.964722 3.347768 7.718068 8.253600 37 H 6.884739 9.092837 4.065603 5.634814 8.101656 38 H 8.046063 10.285600 5.828040 3.490523 9.100467 39 H 6.616793 8.665474 4.887801 3.492553 7.480216 40 H 5.157892 7.224804 2.525080 5.646191 6.245050 41 H 4.131860 4.405688 4.940055 10.687242 4.474617 42 H 7.034069 6.032797 8.284959 14.889212 6.972156 43 H 6.659030 5.958014 7.441028 14.659805 6.880268 44 H 3.261371 3.970514 4.038091 10.876928 4.124660 45 H 2.518825 4.195158 2.735965 9.114925 3.753234 46 H 5.642766 6.904586 3.002820 9.652557 6.638851 47 H 6.654702 7.874619 3.486483 10.575557 7.730469 48 H 6.076204 6.861421 4.185283 11.332553 6.939941 11 12 13 14 15 11 C 0.000000 12 C 2.523153 0.000000 13 C 3.344126 1.553571 0.000000 14 C 4.760912 2.549608 1.563920 0.000000 15 C 5.838078 3.921393 2.560054 1.535505 0.000000 16 C 5.441933 2.967745 2.521323 1.506430 2.487559 17 C 7.219290 4.774272 4.810607 3.917161 4.684427 18 C 6.664707 4.354589 4.256970 3.669091 4.360124 19 C 10.323287 8.892394 8.891074 8.910303 9.277748 20 C 7.366986 5.318078 5.262218 4.931706 5.495544 21 C 8.335965 6.337986 6.492837 6.137820 6.787516 22 C 9.205966 7.409806 7.555144 7.334369 7.902879 23 C 9.208517 7.603636 7.589367 7.528769 7.943047 24 C 8.340592 6.779628 6.571226 6.589657 6.879578 25 C 7.376989 5.594139 5.323392 5.230171 5.568498 26 C 3.218057 2.512291 1.526225 2.538057 3.003914 27 C 3.600985 3.567154 2.532949 3.629296 3.682711 28 C 4.234256 4.701984 3.806371 4.779178 4.685934 29 C 4.540649 5.063706 4.350789 5.133824 5.127409 30 C 4.237446 4.383091 3.849035 4.427696 4.660327 31 C 3.580586 3.107863 2.563036 3.125056 3.626128 32 H 3.131386 4.460422 5.201282 6.634647 7.614208 33 H 1.080496 2.855929 3.535353 4.813819 5.836603 34 H 4.362759 2.651996 1.924590 2.492045 3.080556 35 H 4.876529 2.751080 2.166612 1.092190 2.154717 36 H 8.143630 5.732367 5.869644 4.953869 5.684355 37 H 8.574899 6.486857 6.781598 6.303512 7.067438 38 H 10.034068 8.262249 8.511611 8.263920 8.883462 39 H 8.593362 7.243035 6.916146 7.065078 7.216772 40 H 6.843677 5.128203 4.620109 4.608442 4.789653 41 H 3.903647 3.806579 2.724859 3.871200 3.833397 42 H 5.364217 6.108231 5.433634 6.185588 6.095490 43 H 4.894618 5.066177 4.698287 5.102186 5.373496 44 H 2.736688 1.090446 2.190110 2.809581 4.228195 45 H 3.309666 1.090354 2.180547 2.760736 4.197441 46 H 6.018542 4.219295 2.780669 2.169153 1.091986 47 H 6.795553 4.715986 3.511012 2.171878 1.092397 48 H 5.800384 4.242639 2.824545 2.173892 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431508 0.000000 18 C 2.226561 1.365981 0.000000 19 C 7.735264 6.613921 5.702595 0.000000 20 C 3.596540 2.537557 1.474724 4.227955 0.000000 21 C 4.717018 3.034907 2.503580 3.719730 1.400149 22 C 5.972973 4.411709 3.775509 2.453599 2.420842 23 C 6.316627 5.202908 4.267028 1.435575 2.792380 24 C 5.538302 4.939194 3.764735 2.454089 2.420857 25 C 4.155626 3.756539 2.486793 3.720520 1.399736 26 C 3.866624 6.243201 5.749489 10.262273 6.751172 27 C 4.882606 7.241891 6.556924 10.503505 7.366937 28 C 6.138331 8.535613 7.910949 11.839788 8.748539 29 C 6.585660 8.991148 8.552292 12.884199 9.541140 30 C 5.873836 8.213080 7.955483 12.697170 9.080804 31 C 4.527290 6.847184 6.598120 11.453759 7.747850 32 H 6.805626 8.010184 7.107037 8.879884 7.184341 33 H 5.698571 7.611012 7.192462 11.230001 8.046840 34 H 2.457994 4.200515 3.180651 7.074642 3.776398 35 H 2.119983 4.266794 4.328942 9.790782 5.699081 36 H 3.489971 1.079760 2.208559 6.611114 2.939765 37 H 4.822906 2.753622 2.729089 4.584921 2.160950 38 H 6.859827 5.077479 4.648847 2.674873 3.403757 39 H 6.179808 5.875619 4.633403 2.675712 3.403876 40 H 3.777997 4.022744 2.686210 4.594119 2.150693 41 H 4.904755 7.145195 6.286097 9.746339 6.909125 42 H 7.650941 10.059006 9.630208 13.903084 10.613137 43 H 6.517122 8.771399 8.654360 13.588183 9.854712 44 H 3.358068 5.097091 4.952383 9.789621 6.060413 45 H 2.577550 3.928816 3.507396 8.031103 4.422390 46 H 2.771916 4.807044 4.203480 8.591558 5.103892 47 H 2.697646 4.501441 4.416736 9.467825 5.611420 48 H 3.440314 5.716730 5.412944 10.250698 6.539058 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407673 1.399590 0.000000 24 C 2.788814 2.426241 1.399029 0.000000 25 C 2.414116 2.788946 2.407742 1.386146 0.000000 26 C 8.007215 9.044305 9.000887 7.907699 6.705021 27 C 8.681532 9.584470 9.342079 8.136474 7.060615 28 C 10.064741 10.967890 10.702903 9.477260 8.425685 29 C 10.819745 11.822565 11.684554 10.514470 9.381446 30 C 10.294158 11.397407 11.421908 10.345924 9.123441 31 C 8.937413 10.064995 10.149470 9.123979 7.869201 32 H 7.941012 8.373708 8.098581 7.350828 6.863510 33 H 9.045045 10.002298 10.062894 9.176586 8.129848 34 H 5.095216 5.981322 5.821108 4.711803 3.530223 35 H 6.793318 8.061531 8.386166 7.534966 6.162585 36 H 2.942445 4.261685 5.272122 5.280894 4.280849 37 H 1.084442 2.133516 3.385777 3.873014 3.401675 38 H 2.147055 1.083880 2.157192 3.407917 3.872799 39 H 3.872787 3.408033 2.156637 1.083981 2.147726 40 H 3.395356 3.872500 3.390962 2.142656 1.083570 41 H 8.242456 9.030485 8.656132 7.397789 6.423732 42 H 11.897810 12.889520 12.723579 11.533894 10.422744 43 H 11.020951 12.176363 12.284310 11.254757 9.999566 44 H 6.997796 8.150213 8.470792 7.718466 6.494167 45 H 5.340855 6.428899 6.725127 6.024423 4.851077 46 H 6.462633 7.449655 7.320079 6.160187 4.928765 47 H 6.816820 7.974096 8.116868 7.144122 5.827938 48 H 7.844597 8.946754 8.938891 7.825422 6.543274 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824979 2.428799 1.385003 0.000000 30 C 2.442931 2.786012 2.380965 1.390398 0.000000 31 C 1.394847 2.378985 2.720682 2.393950 1.384266 32 H 5.566377 5.501187 6.282181 7.050841 7.102874 33 H 3.044358 3.530718 3.905638 3.892619 3.446170 34 H 3.196984 3.608855 4.993300 5.876882 5.635215 35 H 2.757786 4.039500 4.998075 5.054832 4.098679 36 H 7.296782 8.317032 9.605682 10.030765 9.208170 37 H 8.305099 9.120041 10.488742 11.129264 10.479370 38 H 10.015599 10.600538 11.984788 12.809279 12.338399 39 H 8.135311 8.179784 9.467713 10.597821 10.570821 40 H 5.900523 6.141374 7.484817 8.489596 8.322642 41 H 2.145852 1.081630 2.146138 3.402917 3.867537 42 H 3.907954 3.404624 2.147424 1.083163 2.162392 43 H 3.410007 3.868922 3.377563 2.162373 1.083406 44 H 2.750543 3.990079 4.925232 4.984138 4.055989 45 H 3.461275 4.469447 5.690241 6.121065 5.430041 46 H 3.332315 3.678545 4.771511 5.477275 5.249500 47 H 4.010703 4.743397 5.667705 5.991350 5.427246 48 H 2.669047 3.205871 3.957419 4.272383 3.877601 31 32 33 34 35 31 C 0.000000 32 H 6.408574 0.000000 33 H 2.985871 4.162245 0.000000 34 H 4.435171 5.011851 4.928260 0.000000 35 H 2.823043 7.125874 4.723193 3.494283 0.000000 36 H 7.844689 8.823204 8.540752 5.240517 5.211926 37 H 9.100617 8.398608 9.218133 5.625583 6.805884 38 H 10.991428 9.119608 10.834879 7.002003 8.928469 39 H 9.425165 7.399403 9.455239 4.997861 8.072699 40 H 7.126291 6.511972 7.555994 2.755389 5.623778 41 H 3.366932 5.159926 4.110320 3.168635 4.522106 42 H 3.386799 7.810549 4.654691 6.930195 6.062257 43 H 2.135497 7.895963 3.966571 6.556840 4.571300 44 H 2.819321 5.160283 2.701165 3.632100 2.565197 45 H 4.112951 4.601895 3.798861 2.537829 3.069277 46 H 4.259558 7.385625 6.174170 2.652014 3.061305 47 H 4.433984 8.584036 6.758982 3.894368 2.513368 48 H 3.078275 7.834900 5.639138 3.746490 2.474082 36 37 38 39 40 36 H 0.000000 37 H 2.336532 0.000000 38 H 4.726945 2.457845 0.000000 39 H 6.291332 4.956951 4.302709 0.000000 40 H 4.746958 4.297684 4.956360 2.472531 0.000000 41 H 8.220933 8.792514 10.068859 7.338578 5.459768 42 H 11.094722 12.212347 13.880714 11.576553 9.511227 43 H 9.717355 11.122376 13.085533 11.532126 9.240392 44 H 5.987350 7.000845 8.946599 8.243136 6.076042 45 H 4.834503 5.445849 7.241077 6.599275 4.560250 46 H 5.817964 6.900164 8.476773 6.381434 4.041169 47 H 5.393448 7.007499 8.908187 7.555132 5.156941 48 H 6.714552 8.126145 9.937391 8.086681 5.700753 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950528 2.518986 0.000000 44 H 4.472705 5.980997 4.535929 0.000000 45 H 4.538759 7.176187 6.086174 1.772237 0.000000 46 H 3.518011 6.437396 6.084090 4.762091 4.409496 47 H 4.912111 6.911095 6.007924 4.909412 4.851889 48 H 3.563588 5.173857 4.576112 4.425117 4.755308 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774410 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729796 0.0655349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5096693229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4672147860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000050 -0.000006 -0.000015 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000172 0.000001985 0.000002111 2 9 0.000000989 0.000001369 0.000000625 3 9 -0.000001546 -0.000001288 -0.000000128 4 8 0.000002385 -0.000001873 -0.000003583 5 7 0.000003999 0.000000182 0.000002687 6 7 0.000006210 -0.000000729 0.000002184 7 7 0.000001727 -0.000000822 -0.000001301 8 7 0.000005408 -0.000004990 0.000005666 9 7 -0.000003898 -0.000000863 -0.000005808 10 6 -0.000000349 -0.000003520 -0.000001326 11 6 0.000004982 0.000003539 -0.000002318 12 6 -0.000008911 0.000000043 -0.000000730 13 6 0.000000257 -0.000002537 -0.000001780 14 6 -0.000000535 0.000002776 -0.000001934 15 6 -0.000002994 0.000000883 0.000001234 16 6 -0.000003528 0.000002376 -0.000002290 17 6 0.000002156 0.000000207 -0.000003201 18 6 -0.000002436 0.000002391 0.000003920 19 6 0.000004304 -0.000005365 0.000003104 20 6 -0.000002395 0.000000280 -0.000001084 21 6 -0.000001884 0.000001532 -0.000003193 22 6 -0.000000959 -0.000002153 0.000002797 23 6 0.000001522 -0.000002522 0.000002099 24 6 0.000001174 -0.000002757 -0.000004578 25 6 -0.000002542 -0.000000501 -0.000002535 26 6 -0.000002767 0.000000214 0.000002102 27 6 -0.000000081 0.000000077 -0.000001335 28 6 0.000000004 0.000002577 -0.000000742 29 6 -0.000002732 0.000000357 0.000001685 30 6 0.000001403 0.000001379 -0.000000569 31 6 -0.000000954 0.000003906 0.000001293 32 1 0.000000428 -0.000001048 -0.000001041 33 1 0.000002492 -0.000000422 0.000002355 34 1 -0.000001847 -0.000000563 0.000000762 35 1 -0.000000832 0.000003222 0.000001617 36 1 0.000001734 0.000001330 -0.000000515 37 1 0.000001221 -0.000000191 0.000000138 38 1 0.000001576 -0.000000847 -0.000000725 39 1 -0.000000107 -0.000001774 -0.000002019 40 1 -0.000000742 -0.000000297 -0.000000401 41 1 0.000000542 -0.000001158 0.000000437 42 1 -0.000001405 0.000000780 0.000001072 43 1 0.000000304 0.000001338 0.000001199 44 1 0.000001048 0.000000417 0.000001346 45 1 0.000001108 -0.000000049 0.000001085 46 1 -0.000000422 0.000000014 0.000000377 47 1 -0.000001113 0.000001347 -0.000000272 48 1 -0.000001820 0.000001749 0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008911 RMS 0.000002299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008596 RMS 0.000001346 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 8.73D-11 DEPred=-1.01D-09 R=-8.63D-02 Trust test=-8.63D-02 RLast= 4.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00112 0.00247 0.00286 0.00337 0.00550 Eigenvalues --- 0.00769 0.00836 0.00865 0.01208 0.01537 Eigenvalues --- 0.01592 0.01689 0.01822 0.01905 0.01990 Eigenvalues --- 0.02009 0.02056 0.02105 0.02122 0.02135 Eigenvalues --- 0.02175 0.02193 0.02209 0.02235 0.02308 Eigenvalues --- 0.02368 0.02400 0.02478 0.02584 0.02674 Eigenvalues --- 0.02790 0.03193 0.03618 0.04180 0.04466 Eigenvalues --- 0.04512 0.04721 0.05055 0.05156 0.05318 Eigenvalues --- 0.05590 0.05703 0.06098 0.06833 0.07188 Eigenvalues --- 0.07932 0.08089 0.08551 0.09017 0.11143 Eigenvalues --- 0.12124 0.12492 0.13456 0.13725 0.14178 Eigenvalues --- 0.14600 0.15140 0.15354 0.15387 0.15702 Eigenvalues --- 0.15878 0.15910 0.15998 0.16402 0.17293 Eigenvalues --- 0.17553 0.17840 0.18559 0.19629 0.20588 Eigenvalues --- 0.20869 0.21171 0.21947 0.22040 0.22255 Eigenvalues --- 0.22784 0.22976 0.23147 0.23609 0.23956 Eigenvalues --- 0.24123 0.24852 0.25377 0.26798 0.27545 Eigenvalues --- 0.28208 0.29321 0.29560 0.30393 0.31378 Eigenvalues --- 0.32104 0.32656 0.33448 0.33985 0.34395 Eigenvalues --- 0.34470 0.34585 0.34958 0.35110 0.35275 Eigenvalues --- 0.35383 0.35452 0.35502 0.35549 0.35591 Eigenvalues --- 0.35814 0.35998 0.36403 0.36757 0.36821 Eigenvalues --- 0.37385 0.38083 0.38187 0.39436 0.41235 Eigenvalues --- 0.41540 0.42654 0.43273 0.43709 0.44150 Eigenvalues --- 0.44816 0.45793 0.45934 0.46446 0.47793 Eigenvalues --- 0.47960 0.48246 0.49177 0.50065 0.50440 Eigenvalues --- 0.51187 0.51472 0.52573 0.53530 0.58458 Eigenvalues --- 0.60048 0.65004 1.29064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-8.14553834D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01977 0.01877 0.68647 0.02329 0.25170 Iteration 1 RMS(Cart)= 0.00007047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54071 0.00000 0.00001 0.00000 0.00001 2.54072 R9 2.73484 0.00001 0.00002 0.00000 0.00002 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 0.00000 2.49653 R13 2.46183 0.00001 0.00001 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93582 0.00000 0.00001 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 -0.00001 0.00000 -0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64378 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00001 0.00000 0.00001 2.11194 A5 2.25652 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00927 0.00000 0.00001 0.00000 0.00001 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95456 A16 1.90153 0.00000 0.00000 0.00000 0.00001 1.90153 A17 1.85948 0.00000 -0.00001 0.00000 -0.00001 1.85947 A18 1.93091 0.00000 0.00001 0.00000 0.00001 1.93092 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00001 0.00000 0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91529 0.00000 -0.00001 0.00000 -0.00001 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92672 0.00000 -0.00001 0.00000 -0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90246 0.00000 0.00002 0.00000 0.00002 1.90247 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92577 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 -0.00001 0.00000 -0.00001 2.14566 A41 2.15276 0.00000 0.00001 0.00000 0.00001 2.15276 A42 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11007 0.00000 0.00001 0.00000 0.00000 2.11008 A44 2.24692 0.00000 -0.00001 0.00000 -0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08174 0.00000 -0.00001 0.00000 -0.00001 2.08173 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11347 0.00000 0.00001 0.00000 0.00001 2.11348 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09187 0.00000 0.00000 0.00000 0.00001 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00001 0.00000 0.00001 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14118 0.00000 0.00001 0.00000 0.00001 3.14120 A85 3.14224 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12784 0.00000 0.00002 0.00000 0.00003 3.12787 D3 0.00812 0.00000 0.00001 0.00000 0.00001 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25630 0.00000 -0.00003 0.00001 -0.00002 1.25628 D6 -0.85776 0.00000 -0.00002 0.00001 -0.00001 -0.85777 D7 -2.95835 0.00000 -0.00002 0.00001 -0.00001 -2.95837 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08616 0.00000 -0.00001 0.00000 -0.00001 3.08615 D10 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14114 0.00000 0.00001 0.00000 0.00001 -3.14113 D12 -3.08077 0.00000 0.00001 0.00000 0.00001 -3.08076 D13 0.06774 0.00000 0.00002 0.00000 0.00003 0.06777 D14 -1.58729 0.00000 0.00000 0.00000 -0.00001 -1.58729 D15 2.55415 0.00000 -0.00001 -0.00001 -0.00002 2.55413 D16 0.51008 0.00000 -0.00001 -0.00001 -0.00002 0.51006 D17 1.48034 0.00000 -0.00002 0.00000 -0.00002 1.48032 D18 -0.66141 0.00000 -0.00003 -0.00001 -0.00004 -0.66145 D19 -2.70548 0.00000 -0.00003 -0.00001 -0.00003 -2.70552 D20 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00265 D21 3.13204 0.00000 -0.00002 0.00000 -0.00003 3.13202 D22 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D23 -3.13561 0.00000 0.00002 0.00000 0.00002 -3.13559 D24 0.00445 0.00000 0.00000 0.00000 0.00000 0.00446 D25 3.13881 0.00000 -0.00001 -0.00001 -0.00002 3.13879 D26 -0.00836 0.00000 -0.00001 0.00000 -0.00001 -0.00837 D27 -3.13600 0.00000 -0.00003 0.00000 -0.00004 -3.13604 D28 0.01502 0.00000 0.00002 0.00000 0.00002 0.01504 D29 -3.13659 0.00000 0.00000 0.00000 0.00000 -3.13659 D30 0.94796 0.00000 -0.00004 0.00000 -0.00004 0.94792 D31 3.07051 0.00000 -0.00005 0.00000 -0.00005 3.07046 D32 -1.09645 0.00000 -0.00005 0.00000 -0.00005 -1.09651 D33 3.07294 0.00000 -0.00004 0.00001 -0.00003 3.07291 D34 -1.08769 0.00000 -0.00004 0.00001 -0.00004 -1.08773 D35 1.02853 0.00000 -0.00004 0.00001 -0.00004 1.02849 D36 -1.11501 0.00000 -0.00003 0.00000 -0.00003 -1.11503 D37 1.00755 0.00000 -0.00004 0.00000 -0.00003 1.00751 D38 3.12376 0.00000 -0.00004 0.00000 -0.00004 3.12373 D39 -1.04025 0.00000 0.00003 0.00000 0.00003 -1.04022 D40 1.09151 0.00000 0.00002 0.00000 0.00002 1.09154 D41 -3.12862 0.00000 0.00001 0.00000 0.00001 -3.12861 D42 3.12965 0.00000 0.00003 0.00000 0.00003 3.12968 D43 -1.02177 0.00000 0.00002 0.00000 0.00002 -1.02175 D44 1.04128 0.00000 0.00001 0.00000 0.00001 1.04129 D45 1.02518 0.00000 0.00004 0.00000 0.00004 1.02522 D46 -3.12623 0.00000 0.00003 0.00000 0.00003 -3.12621 D47 -1.06319 0.00000 0.00002 0.00000 0.00002 -1.06317 D48 -0.02974 0.00000 0.00000 0.00001 0.00001 -0.02973 D49 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D50 2.04272 0.00000 0.00001 0.00001 0.00002 2.04274 D51 -1.06642 0.00000 0.00001 0.00000 0.00002 -1.06640 D52 -2.13162 0.00000 0.00000 0.00001 0.00001 -2.13161 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00615 0.00000 -0.00001 -0.00001 -0.00002 1.00612 D55 3.10288 0.00000 -0.00001 -0.00001 -0.00002 3.10286 D56 -1.08934 0.00000 0.00000 -0.00001 -0.00002 -1.08935 D57 -1.13242 0.00000 0.00000 -0.00001 -0.00001 -1.13243 D58 0.96432 0.00000 0.00001 -0.00001 0.00000 0.96431 D59 3.05529 0.00000 0.00001 -0.00001 0.00000 3.05528 D60 3.08407 0.00000 0.00000 -0.00001 -0.00001 3.08406 D61 -1.10238 0.00000 0.00000 -0.00001 -0.00001 -1.10239 D62 0.98859 0.00000 0.00001 -0.00001 -0.00001 0.98858 D63 2.36919 0.00000 -0.00003 -0.00001 -0.00004 2.36915 D64 -0.78762 0.00000 -0.00001 -0.00001 -0.00001 -0.78763 D65 -1.76533 0.00000 -0.00004 -0.00001 -0.00005 -1.76537 D66 1.36105 0.00000 -0.00002 -0.00001 -0.00002 1.36103 D67 0.30917 0.00000 -0.00002 -0.00001 -0.00003 0.30914 D68 -2.84764 0.00000 0.00000 -0.00001 0.00000 -2.84764 D69 -0.01463 0.00000 -0.00002 0.00000 -0.00002 -0.01464 D70 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D71 3.10413 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02659 0.00000 0.00001 0.00000 0.00001 -0.02657 D73 2.83220 0.00000 -0.00001 0.00000 -0.00001 2.83219 D74 -0.30739 0.00000 0.00001 0.00000 0.00000 -0.30739 D75 -0.32078 0.00000 -0.00002 -0.00001 -0.00003 -0.32081 D76 2.82282 0.00000 -0.00001 -0.00001 -0.00002 2.82280 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01148 0.00000 -0.00001 0.00000 -0.00001 -0.01149 D80 3.11126 0.00000 -0.00001 0.00000 -0.00001 3.11125 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00036 D83 0.00782 0.00000 0.00001 0.00000 0.00001 0.00783 D84 -3.14001 0.00000 0.00002 0.00000 0.00002 -3.13998 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13914 0.00000 -0.00001 0.00000 -0.00001 3.13913 D87 -3.11572 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01615 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00647 0.00000 0.00002 0.00000 0.00002 0.00649 D92 -3.13121 0.00000 0.00002 0.00000 0.00002 -3.13118 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14122 D94 0.00263 0.00000 -0.00002 0.00000 -0.00002 0.00261 D95 -0.00429 0.00000 -0.00001 0.00000 -0.00001 -0.00430 D96 3.14030 0.00000 -0.00002 0.00000 -0.00002 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13536 0.00000 -0.00001 0.00000 -0.00001 -3.13537 D99 3.13856 0.00000 0.00001 0.00000 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10927 0.00000 -0.00002 -0.00001 -0.00002 -3.10929 D102 0.02671 0.00000 -0.00001 -0.00001 -0.00002 0.02669 D103 0.00161 0.00000 -0.00002 0.00000 -0.00002 0.00159 D104 3.13758 0.00000 -0.00001 0.00000 -0.00001 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10815 0.00000 0.00003 0.00001 0.00003 3.10818 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13281 D108 -0.00195 0.00000 0.00002 0.00000 0.00003 -0.00192 D109 3.13942 0.00000 0.00002 0.00000 0.00002 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 -0.00001 -0.00022 D111 0.00348 0.00000 0.00002 0.00000 0.00002 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00031 D115 -0.00094 0.00000 0.00002 0.00000 0.00002 -0.00092 D116 3.13994 0.00000 0.00002 0.00000 0.00002 3.13996 D117 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14023 0.00000 -0.00001 0.00000 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13187 0.00000 0.00001 0.00001 0.00002 3.13189 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13974 0.00000 -0.00002 0.00000 -0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-9.510232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992636 7.927615 6.675682 2 9 0 -2.010688 10.811525 2.836257 3 9 0 2.407148 9.474617 -0.004201 4 8 0 1.072928 8.393800 4.466372 5 7 0 1.118802 11.166259 5.086178 6 7 0 2.148007 10.902798 5.922814 7 7 0 2.708326 12.540771 4.467712 8 7 0 -0.510851 7.358524 6.485685 9 7 0 3.788369 4.283121 11.980796 10 6 0 3.072189 11.751575 5.513119 11 6 0 1.473286 12.138025 4.227305 12 6 0 -0.104773 10.395536 5.143724 13 6 0 -0.064918 9.168881 4.191184 14 6 0 -1.364993 8.318338 4.370704 15 6 0 -1.372424 7.102783 3.432546 16 6 0 -1.498530 7.858760 5.799092 17 6 0 -2.208940 7.236684 8.039748 18 6 0 -0.890534 7.008258 7.764941 19 6 0 2.997335 4.745881 11.270045 20 6 0 0.110088 6.430800 8.681509 21 6 0 -0.108071 6.400855 10.064232 22 6 0 0.832890 5.846125 10.916727 23 6 0 2.017511 5.318138 10.390644 24 6 0 2.251339 5.350705 9.011672 25 6 0 1.301003 5.904253 8.167960 26 6 0 0.060034 9.653238 2.749262 27 6 0 1.185283 9.327913 1.994025 28 6 0 1.309290 9.803229 0.698680 29 6 0 0.347725 10.603631 0.104555 30 6 0 -0.780530 10.934485 0.846695 31 6 0 -0.902821 10.458347 2.140731 32 1 0 4.040909 11.807704 5.989046 33 1 0 0.809295 12.516235 3.463408 34 1 0 0.910291 7.951756 5.318838 35 1 0 -2.220220 8.955221 4.134381 36 1 0 -2.757283 7.023179 8.945072 37 1 0 -1.011143 6.828696 10.485454 38 1 0 0.658499 5.828358 11.986338 39 1 0 3.170275 4.942133 8.607144 40 1 0 1.476047 5.926018 7.098844 41 1 0 1.959710 8.708912 2.426494 42 1 0 0.479572 10.958114 -0.910432 43 1 0 -1.564770 11.557505 0.433680 44 1 0 -0.944814 11.045867 4.897819 45 1 0 -0.212261 10.060377 6.175707 46 1 0 -0.492023 6.482636 3.613515 47 1 0 -2.267980 6.499891 3.599374 48 1 0 -1.364311 7.424937 2.388885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901259 0.000000 3 F 8.727641 5.419667 0.000000 4 O 4.650504 4.243978 4.788980 0.000000 5 N 5.469850 3.870619 5.516652 2.841266 0.000000 6 N 5.987048 5.179759 6.102160 3.093879 1.352270 7 N 7.658806 5.284035 5.430471 4.457791 2.190518 8 N 2.553277 5.243191 7.423690 2.767268 4.371868 9 N 9.349257 12.644038 13.133908 8.985425 10.101481 10 C 7.263355 5.821075 6.005633 4.045661 2.083408 11 C 6.608068 3.979031 5.086401 3.773150 1.344490 12 C 4.096008 3.021583 5.801635 2.419242 1.447225 13 C 4.035468 2.884462 4.879122 1.403985 2.488318 14 C 2.848651 2.997904 5.891164 2.440963 3.846010 15 C 3.717979 3.810211 5.632228 2.952164 5.045052 16 C 1.733640 4.214204 7.179381 2.945302 4.277642 17 C 1.718209 6.316257 9.540530 4.987844 5.936244 18 C 2.539791 6.325465 8.793020 4.081111 5.338743 19 C 8.192152 11.532610 12.240011 7.956168 9.109903 20 C 3.986314 7.606274 9.485929 4.748453 6.030628 21 C 4.704677 8.678570 10.823478 6.058269 6.999665 22 C 6.078957 9.901269 11.615116 6.939405 7.898156 23 C 6.761057 10.172140 11.201827 6.741582 7.946417 24 C 6.292582 9.280149 9.915487 5.595429 7.107236 25 C 4.975563 7.967162 8.986393 4.466723 6.100760 26 C 5.264346 2.374254 3.622486 2.358094 2.978489 27 C 6.429133 3.622801 2.346781 2.645315 3.597964 28 C 7.599279 4.075309 1.344366 4.029623 4.598291 29 C 7.842116 3.614904 2.351111 4.943149 5.072246 30 C 6.921833 2.342384 3.607843 4.795044 4.651279 31 C 5.598009 1.354938 4.065016 3.684365 3.641945 32 H 8.062092 6.895961 6.635622 4.773069 3.124953 33 H 6.769699 3.354349 4.881484 4.250872 2.133452 34 H 4.132124 4.782635 5.735366 0.973936 3.229649 35 H 2.847949 2.274839 6.229781 3.357117 4.116270 36 H 2.454288 7.226797 10.619340 6.050444 6.861502 37 H 4.432641 8.681718 11.345417 6.559135 7.245916 38 H 6.777960 10.755486 12.654090 7.956326 8.735975 39 H 7.115134 9.726010 9.761201 5.784364 7.439454 40 H 4.914732 7.361735 7.994545 3.630753 5.624818 41 H 6.572043 4.511424 2.587428 2.246504 3.717472 42 H 8.876332 4.501173 2.595683 5.986468 6.034176 43 H 7.360536 2.554938 4.506250 5.764467 5.385200 44 H 4.132538 2.332603 6.142823 3.360192 2.075689 45 H 3.539652 3.866586 6.737632 2.711276 2.044940 46 H 4.209263 4.652929 5.517700 2.613233 5.167187 47 H 3.468024 4.386198 6.609959 3.937034 5.954483 48 H 4.613107 3.476625 4.914463 3.345861 5.238199 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466344 6.425807 0.000000 9 N 9.121954 11.216136 7.624804 0.000000 10 C 1.319993 1.359450 5.751778 9.905632 0.000000 11 C 2.203585 1.321107 5.646300 11.277222 2.087858 12 C 2.437071 3.601743 3.345026 9.963117 3.473957 13 C 3.301825 4.374585 2.956516 9.969781 4.273085 14 C 4.629216 5.867731 2.474661 10.037610 5.725452 15 C 5.747607 6.877195 3.182667 10.375782 6.759781 16 C 4.751706 6.433617 1.302749 8.885379 6.010595 17 C 6.074931 8.066739 2.305095 7.760355 7.393133 18 C 5.271965 7.377819 1.379617 6.862356 6.578216 19 C 8.198894 10.349665 6.482543 1.159762 9.067940 20 C 5.635803 7.863757 2.463307 5.387724 6.864647 21 C 6.519872 8.772212 3.726307 4.831176 7.710829 22 C 7.227631 9.482897 4.871050 3.508572 8.311906 23 C 7.153109 9.366151 5.079812 2.595338 8.141972 24 C 6.354326 8.517832 4.247545 3.509685 7.340627 25 C 5.544686 7.727597 2.868408 4.832471 6.661565 26 C 3.999058 4.278360 4.421818 11.311934 4.595106 27 C 4.340793 4.331425 5.189448 11.487453 4.671035 28 C 5.404080 4.863851 6.540560 12.802483 5.484769 29 C 6.097758 5.325607 7.210180 13.886395 6.163850 30 C 5.860402 5.278639 6.682696 13.750770 6.106274 31 C 4.879471 4.774067 5.351744 12.528669 5.370860 32 H 2.099123 2.151191 6.384385 9.622068 1.080776 33 H 3.231719 2.148383 6.122004 12.214948 3.147493 34 H 3.256590 5.001640 1.932123 8.131660 4.376090 35 H 5.106169 6.103920 3.316627 10.931509 6.142483 36 H 6.946032 8.964567 3.347761 7.718101 8.253410 37 H 6.884492 9.092606 4.065608 5.634830 8.101386 38 H 8.045800 10.285330 5.828033 3.490540 9.100162 39 H 6.616660 8.665310 4.887763 3.492543 7.480047 40 H 5.157802 7.224703 2.525035 5.646183 6.244942 41 H 4.131930 4.405694 4.940065 10.687203 4.474669 42 H 7.034201 6.032958 8.284958 14.889171 6.972320 43 H 6.659125 5.958152 7.441032 14.659762 6.880389 44 H 3.261384 3.970536 4.038087 10.876871 4.124673 45 H 2.518828 4.195168 2.735919 9.114866 3.753236 46 H 5.642735 6.904556 3.002814 9.652513 6.638811 47 H 6.654690 7.874634 3.486480 10.575522 7.730459 48 H 6.076228 6.861461 4.185281 11.332514 6.939968 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344128 1.553578 0.000000 14 C 4.760924 2.549601 1.563919 0.000000 15 C 5.838097 3.921390 2.560052 1.535504 0.000000 16 C 5.441903 2.967709 2.521314 1.506431 2.487558 17 C 7.219186 4.774182 4.810578 3.917155 4.684442 18 C 6.664610 4.354521 4.256956 3.669096 4.360138 19 C 10.323115 8.892327 8.891041 8.910289 9.277725 20 C 7.366862 5.318009 5.262199 4.931704 5.495546 21 C 8.335798 6.337892 6.492806 6.137822 6.787530 22 C 9.205785 7.409718 7.555111 7.334368 7.902884 23 C 9.208354 7.603567 7.589338 7.528759 7.943032 24 C 8.340458 6.779572 6.571197 6.589635 6.879541 25 C 7.376880 5.594088 5.323372 5.230152 5.568468 26 C 3.218082 2.512293 1.526222 2.538057 3.003937 27 C 3.601001 3.567165 2.532943 3.629291 3.682718 28 C 4.234307 4.702002 3.806367 4.779168 4.685939 29 C 4.540740 5.063723 4.350783 5.133809 5.127414 30 C 4.237536 4.383101 3.849034 4.427692 4.660355 31 C 3.580641 3.107860 2.563037 3.125063 3.626172 32 H 3.131379 4.460433 5.201300 6.634642 7.614208 33 H 1.080493 2.855932 3.535348 4.813840 5.836636 34 H 4.362712 2.651995 1.924586 2.492039 3.080527 35 H 4.876562 2.751072 2.166611 1.092192 2.154730 36 H 8.143506 5.732264 5.869610 4.953863 5.684375 37 H 8.574719 6.486751 6.781567 6.303524 7.067473 38 H 10.033861 8.262146 8.511572 8.263921 8.883477 39 H 8.593231 7.242984 6.916111 7.065044 7.216717 40 H 6.843594 5.128165 4.620090 4.608412 4.789605 41 H 3.903632 3.806590 2.724852 3.871195 3.833394 42 H 5.364326 6.108254 5.433627 6.185567 6.095484 43 H 4.894729 5.066190 4.698288 5.102183 5.373522 44 H 2.736714 1.090445 2.190120 2.809593 4.228214 45 H 3.309677 1.090355 2.180552 2.760711 4.197413 46 H 6.018521 4.219276 2.780653 2.169151 1.091988 47 H 6.795580 4.715986 3.511015 2.171885 1.092396 48 H 5.800426 4.242645 2.824543 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735253 6.613941 5.702598 0.000000 20 C 3.596533 2.537558 1.474720 4.227962 0.000000 21 C 4.717021 3.034930 2.503582 3.719741 1.400148 22 C 5.972974 4.411735 3.775513 2.453607 2.420845 23 C 6.316617 5.202925 4.267030 1.435576 2.792386 24 C 5.538278 4.939195 3.764729 2.454093 2.420861 25 C 4.155601 3.756529 2.486782 3.720524 1.399737 26 C 3.866618 6.243173 5.749481 10.262243 6.751160 27 C 4.882601 7.241875 6.556927 10.503480 7.366936 28 C 6.138323 8.535594 7.910951 11.839765 8.748539 29 C 6.585645 8.991115 8.552281 12.884170 9.541128 30 C 5.873827 8.213044 7.955469 12.697138 9.080787 31 C 4.527286 6.847149 6.598106 11.453727 7.747832 32 H 6.805558 8.010007 7.106872 8.879603 7.184136 33 H 5.698557 7.610932 7.192387 11.229849 8.046738 34 H 2.457989 4.200510 3.180658 7.074620 3.776399 35 H 2.119983 4.266777 4.328938 9.790767 5.699071 36 H 3.489964 1.079758 2.208548 6.611142 2.939761 37 H 4.822922 2.753662 2.729099 4.584931 2.160949 38 H 6.859834 5.077516 4.648855 2.674880 3.403760 39 H 6.179774 5.875616 4.633395 2.675717 3.403881 40 H 3.777957 4.022720 2.686194 4.594121 2.150692 41 H 4.904752 7.145188 6.286106 9.746316 6.909132 42 H 7.650921 10.058969 9.630195 13.903057 10.613125 43 H 6.517112 8.771357 8.654342 13.588150 9.854691 44 H 3.358057 5.097020 4.952336 9.789567 6.060361 45 H 2.577488 3.928691 3.507300 8.031043 4.422305 46 H 2.771916 4.807071 4.203502 8.591530 5.103899 47 H 2.697654 4.501474 4.416757 9.467802 5.611424 48 H 3.440309 5.716737 5.412954 10.250673 6.539058 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407745 1.386147 0.000000 26 C 8.007187 9.044275 9.000863 7.907679 6.705011 27 C 8.681514 9.584448 9.342061 8.136463 7.060617 28 C 10.064722 10.967868 10.702887 9.477250 8.425689 29 C 10.819716 11.822535 11.684530 10.514452 9.381439 30 C 10.294124 11.397372 11.421880 10.345902 9.123428 31 C 8.937379 10.064959 10.149441 9.123956 7.869187 32 H 7.940730 8.373402 8.098313 7.350624 6.863343 33 H 9.044905 10.002145 10.062753 9.176467 8.129754 34 H 5.095206 5.981308 5.821091 4.711783 3.530215 35 H 6.793313 8.061525 8.386154 7.534942 6.162563 36 H 2.942469 4.261716 5.272144 5.280899 4.280839 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156644 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242444 9.030467 8.656118 7.397781 6.423740 42 H 11.897781 12.889491 12.723557 11.533878 10.422738 43 H 11.020914 12.176326 12.284281 11.254732 9.999550 44 H 6.997721 8.150142 8.470737 7.718423 6.494129 45 H 5.340747 6.428805 6.725058 6.024370 4.851021 46 H 6.462651 7.449661 7.320061 6.160146 4.928736 47 H 6.816847 7.974112 8.116854 7.144077 5.827899 48 H 7.844606 8.946756 8.938874 7.825387 6.543248 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378988 2.720685 2.393949 1.384266 32 H 5.566443 5.501287 6.282328 7.051003 7.102997 33 H 3.044363 3.530702 3.905653 3.892685 3.446253 34 H 3.196983 3.608851 4.993297 5.876876 5.635212 35 H 2.757778 4.039490 4.998060 5.054809 4.098667 36 H 7.296749 8.317012 9.605659 10.030726 9.208126 37 H 8.305067 9.120019 10.488719 11.129229 10.479331 38 H 10.015559 10.600505 11.984755 12.809238 12.338354 39 H 8.135287 8.179768 9.467700 10.597800 10.570796 40 H 5.900520 6.141386 7.484830 8.489597 8.322635 41 H 2.145856 1.081632 2.146140 3.402918 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162386 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750533 3.990075 4.925231 4.984136 4.055983 45 H 3.461276 4.469463 5.690261 6.121078 5.430043 46 H 3.332329 3.678547 4.771512 5.477278 5.249523 47 H 4.010727 4.743403 5.667709 5.991356 5.427280 48 H 2.669074 3.205880 3.957424 4.272391 3.877638 31 32 33 34 35 31 C 0.000000 32 H 6.408647 0.000000 33 H 2.985920 4.162235 0.000000 34 H 4.435171 5.011814 4.928214 0.000000 35 H 2.823042 7.125881 4.723239 3.494279 0.000000 36 H 7.844646 8.822992 8.540655 5.240509 5.211907 37 H 9.100577 8.398300 9.217985 5.625576 6.805888 38 H 10.991382 9.119254 10.834702 7.001984 8.928467 39 H 9.425138 7.399224 9.455119 4.997831 8.072666 40 H 7.126283 6.511866 7.555920 2.755380 5.623746 41 H 3.366938 5.160008 4.110275 3.168630 4.522097 42 H 3.386794 7.810744 4.654776 6.930188 6.062227 43 H 2.135497 7.896096 3.966686 6.556838 4.571289 44 H 2.819304 5.160291 2.701187 3.632106 2.565209 45 H 4.112941 4.601897 3.798866 2.537840 3.069248 46 H 4.259593 7.385593 6.174163 2.651967 3.061314 47 H 4.434035 8.584025 6.759031 3.894339 2.513396 48 H 3.078332 7.834936 5.639191 3.746462 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726992 2.457851 0.000000 39 H 6.291334 4.956958 4.302716 0.000000 40 H 4.746936 4.297682 4.956361 2.472530 0.000000 41 H 8.220923 8.792498 10.068831 7.338565 5.459788 42 H 11.094679 12.212312 13.880673 11.576536 9.511229 43 H 9.717304 11.122334 13.085486 11.532099 9.240381 44 H 5.987264 7.000758 8.946514 8.243096 6.076014 45 H 4.834366 5.445723 7.240969 6.599232 4.560208 46 H 5.817997 6.900203 8.476788 6.381372 4.041120 47 H 5.393490 7.007557 8.908221 7.555064 5.156875 48 H 6.714564 8.126172 9.937400 8.086627 5.700712 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472702 5.980999 4.535929 0.000000 45 H 4.538779 7.176206 6.086177 1.772237 0.000000 46 H 3.517999 6.437391 6.084113 4.762094 4.409459 47 H 4.912105 6.911088 6.007959 4.909442 4.851858 48 H 3.563583 5.173851 4.576147 4.425140 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320461 0.0729804 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5126427662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4701882768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000009 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 0.000001926 0.000001065 2 9 0.000000312 0.000001983 0.000001377 3 9 -0.000001193 -0.000000182 -0.000000598 4 8 -0.000000452 -0.000000281 -0.000000532 5 7 0.000000881 -0.000000640 -0.000000070 6 7 0.000001918 -0.000000561 0.000000004 7 7 0.000001654 -0.000001605 -0.000000018 8 7 -0.000000198 0.000000390 0.000000716 9 7 -0.000000067 -0.000003115 -0.000001673 10 6 0.000002092 -0.000001541 -0.000000604 11 6 0.000002090 0.000000220 0.000000880 12 6 0.000000607 -0.000000277 0.000000389 13 6 -0.000000202 0.000000677 0.000000263 14 6 -0.000000246 0.000001004 0.000000549 15 6 -0.000001295 0.000001494 0.000000443 16 6 -0.000000654 0.000000684 0.000000107 17 6 0.000000111 0.000000738 0.000000751 18 6 -0.000000173 0.000000359 -0.000000006 19 6 -0.000000242 -0.000002428 -0.000001747 20 6 0.000000131 -0.000000608 -0.000000092 21 6 0.000000186 -0.000000349 -0.000000496 22 6 0.000000805 -0.000001501 -0.000000677 23 6 -0.000000180 -0.000001699 -0.000001016 24 6 -0.000000437 -0.000001651 -0.000000862 25 6 -0.000000803 -0.000000895 -0.000001068 26 6 -0.000000330 0.000000373 0.000000451 27 6 -0.000000497 0.000000205 -0.000000329 28 6 -0.000001309 0.000000374 0.000000015 29 6 -0.000000468 0.000000948 0.000000236 30 6 -0.000000078 0.000001331 0.000000828 31 6 -0.000000266 0.000000941 0.000000489 32 1 0.000001982 -0.000002109 -0.000000758 33 1 0.000001494 0.000000000 0.000000351 34 1 -0.000000494 -0.000000186 -0.000000367 35 1 -0.000000412 0.000001785 0.000000905 36 1 0.000000584 0.000001090 0.000000648 37 1 0.000000626 -0.000000120 0.000000125 38 1 0.000000695 -0.000001319 -0.000000526 39 1 -0.000000865 -0.000002172 -0.000001624 40 1 -0.000000902 -0.000000903 -0.000000746 41 1 -0.000000894 -0.000000447 -0.000000417 42 1 -0.000000855 0.000001006 0.000000527 43 1 -0.000000006 0.000001939 0.000001182 44 1 0.000001222 0.000000914 0.000000670 45 1 0.000001114 0.000000353 0.000000559 46 1 -0.000001820 0.000000816 -0.000000060 47 1 -0.000001824 0.000001636 0.000000427 48 1 -0.000001567 0.000001401 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000604 RMS 0.000000152 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -9.80D-10 DEPred=-9.51D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00352 0.00442 0.00592 0.00764 Eigenvalues --- 0.00880 0.00948 0.01039 0.01293 0.01585 Eigenvalues --- 0.01738 0.01873 0.01891 0.01965 0.02018 Eigenvalues --- 0.02069 0.02119 0.02137 0.02174 0.02189 Eigenvalues --- 0.02200 0.02204 0.02238 0.02309 0.02397 Eigenvalues --- 0.02448 0.02508 0.02687 0.02702 0.02991 Eigenvalues --- 0.03306 0.03665 0.03890 0.04456 0.04588 Eigenvalues --- 0.04708 0.05108 0.05318 0.05366 0.05630 Eigenvalues --- 0.05770 0.05948 0.06683 0.07132 0.07372 Eigenvalues --- 0.08155 0.08434 0.09141 0.09262 0.11374 Eigenvalues --- 0.12083 0.13116 0.13774 0.14149 0.14369 Eigenvalues --- 0.14611 0.15197 0.15437 0.15653 0.15769 Eigenvalues --- 0.15885 0.15930 0.16012 0.16813 0.16950 Eigenvalues --- 0.18204 0.18382 0.18587 0.19577 0.20868 Eigenvalues --- 0.21251 0.21785 0.22044 0.22191 0.22588 Eigenvalues --- 0.22941 0.23123 0.23542 0.23903 0.24240 Eigenvalues --- 0.24482 0.24951 0.26532 0.27418 0.28493 Eigenvalues --- 0.28689 0.29225 0.30374 0.30981 0.31530 Eigenvalues --- 0.31643 0.32942 0.33723 0.34095 0.34423 Eigenvalues --- 0.34453 0.34515 0.34724 0.35066 0.35275 Eigenvalues --- 0.35416 0.35498 0.35545 0.35621 0.35643 Eigenvalues --- 0.35944 0.36164 0.36286 0.36903 0.37131 Eigenvalues --- 0.37688 0.38157 0.39202 0.40401 0.42011 Eigenvalues --- 0.42351 0.42873 0.43616 0.44160 0.44346 Eigenvalues --- 0.45387 0.46187 0.46303 0.46640 0.47776 Eigenvalues --- 0.48016 0.48592 0.49396 0.50181 0.51391 Eigenvalues --- 0.51595 0.53217 0.53824 0.54524 0.59798 Eigenvalues --- 0.61533 0.65001 1.33722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.28797919D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27504 0.01178 0.01378 0.67403 0.02538 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 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 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.145241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.927617 6.675685 2 9 0 -2.010692 10.811521 2.836261 3 9 0 2.407149 9.474638 -0.004199 4 8 0 1.072929 8.393799 4.466368 5 7 0 1.118807 11.166261 5.086168 6 7 0 2.148023 10.902797 5.922789 7 7 0 2.708323 12.540776 4.467688 8 7 0 -0.510848 7.358526 6.485689 9 7 0 3.788354 4.283112 11.980814 10 6 0 3.072200 11.751575 5.513086 11 6 0 1.473280 12.138033 4.227296 12 6 0 -0.104767 10.395537 5.143721 13 6 0 -0.064918 9.168880 4.191183 14 6 0 -1.364990 8.318337 4.370706 15 6 0 -1.372418 7.102778 3.432552 16 6 0 -1.498527 7.858761 5.799095 17 6 0 -2.208939 7.236682 8.039750 18 6 0 -0.890533 7.008257 7.764944 19 6 0 2.997324 4.745872 11.270058 20 6 0 0.110088 6.430797 8.681513 21 6 0 -0.108079 6.400844 10.064235 22 6 0 0.832879 5.846111 10.916732 23 6 0 2.017505 5.318130 10.390653 24 6 0 2.251340 5.350706 9.011682 25 6 0 1.301007 5.904256 8.167968 26 6 0 0.060031 9.653237 2.749261 27 6 0 1.185283 9.327919 1.994024 28 6 0 1.309288 9.803241 0.698681 29 6 0 0.347721 10.603641 0.104558 30 6 0 -0.780537 10.934488 0.846698 31 6 0 -0.902827 10.458344 2.140732 32 1 0 4.040927 11.807702 5.989000 33 1 0 0.809280 12.516246 3.463407 34 1 0 0.910295 7.951757 5.318835 35 1 0 -2.220219 8.955218 4.134382 36 1 0 -2.757282 7.023174 8.945073 37 1 0 -1.011155 6.828679 10.485455 38 1 0 0.658482 5.828337 11.986342 39 1 0 3.170280 4.942139 8.607158 40 1 0 1.476057 5.926027 7.098854 41 1 0 1.959711 8.708920 2.426492 42 1 0 0.479567 10.958129 -0.910427 43 1 0 -1.564777 11.557507 0.433685 44 1 0 -0.944809 11.045869 4.897814 45 1 0 -0.212254 10.060383 6.175706 46 1 0 -0.492022 6.482628 3.613532 47 1 0 -2.267977 6.499890 3.599371 48 1 0 -1.364291 7.424929 2.388890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901253 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650506 4.243978 4.788980 0.000000 5 N 5.469856 3.870618 5.516634 2.841268 0.000000 6 N 5.987061 5.179759 6.102129 3.093876 1.352270 7 N 7.658812 5.284031 5.430441 4.457795 2.190518 8 N 2.553277 5.243189 7.423698 2.767273 4.371874 9 N 9.349256 12.644046 13.133933 8.985442 10.101503 10 C 7.263367 5.821072 6.005595 4.045660 2.083410 11 C 6.608071 3.979029 5.086387 3.773159 1.344490 12 C 4.096012 3.021582 5.801626 2.419242 1.447226 13 C 4.035468 2.884461 4.879122 1.403985 2.488319 14 C 2.848651 2.997902 5.891169 2.440962 3.846012 15 C 3.717980 3.810214 5.632238 2.952157 5.045051 16 C 1.733639 4.214201 7.179386 2.945304 4.277647 17 C 1.718208 6.316254 9.540536 4.987849 5.936256 18 C 2.539791 6.325464 8.793028 4.081117 5.338754 19 C 8.192152 11.532617 12.240033 7.956184 9.109924 20 C 3.986314 7.606275 9.485941 4.748462 6.030643 21 C 4.704674 8.678572 10.823491 6.058281 6.999686 22 C 6.078955 9.901273 11.615132 6.939419 7.898179 23 C 6.761057 10.172145 11.201845 6.741596 7.946437 24 C 6.292584 9.280153 9.915504 5.595440 7.107248 25 C 4.975565 7.967163 8.986406 4.466731 6.100769 26 C 5.264345 2.374255 3.622486 2.358093 2.978486 27 C 6.429135 3.622802 2.346781 2.645315 3.597954 28 C 7.599281 4.075309 1.344366 4.029623 4.598277 29 C 7.842116 3.614904 2.351110 4.943148 5.072233 30 C 6.921830 2.342384 3.607843 4.795044 4.651271 31 C 5.598005 1.354939 4.065016 3.684364 3.641942 32 H 8.062107 6.895958 6.635575 4.773066 3.124954 33 H 6.769696 3.354347 4.881481 4.250883 2.133452 34 H 4.132127 4.782634 5.735367 0.973936 3.229651 35 H 2.847948 2.274836 6.229783 3.357117 4.116273 36 H 2.454288 7.226794 10.619346 6.050449 6.861515 37 H 4.432636 8.681720 11.345428 6.559147 7.245941 38 H 6.777956 10.755491 12.654107 7.956341 8.736002 39 H 7.115136 9.726014 9.761218 5.784373 7.439463 40 H 4.914736 7.361736 7.994556 3.630756 5.624818 41 H 6.572046 4.511424 2.587429 2.246503 3.717462 42 H 8.876332 4.501173 2.595683 5.986467 6.034161 43 H 7.360532 2.554938 4.506250 5.764466 5.385192 44 H 4.132542 2.332601 6.142811 3.360191 2.075688 45 H 3.539658 3.866585 6.737626 2.711279 2.044941 46 H 4.209255 4.652937 5.517725 2.613230 5.167189 47 H 3.468031 4.386193 6.609966 3.937033 5.954485 48 H 4.613113 3.476634 4.914463 3.345844 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466353 6.425816 0.000000 9 N 9.121983 11.216173 7.624808 0.000000 10 C 1.319994 1.359449 5.751788 9.905671 0.000000 11 C 2.203584 1.321106 5.646308 11.277251 2.087858 12 C 2.437074 3.601743 3.345029 9.963130 3.473959 13 C 3.301823 4.374586 2.956518 9.969793 4.273084 14 C 4.629218 5.867733 2.474662 10.037615 5.725453 15 C 5.747603 6.877193 3.182666 10.375783 6.759776 16 C 4.751714 6.433623 1.302750 8.885382 6.010603 17 C 6.074952 8.066754 2.305095 7.760353 7.393154 18 C 5.271983 7.377834 1.379617 6.862357 6.578236 19 C 8.198922 10.349700 6.482547 1.159762 9.067977 20 C 5.635826 7.863778 2.463308 5.387724 6.864672 21 C 6.519905 8.772242 3.726307 4.831175 7.710866 22 C 7.227666 9.482933 4.871052 3.508570 8.311947 23 C 7.153136 9.366182 5.079815 2.595338 8.142006 24 C 6.354341 8.517854 4.247548 3.509688 7.340648 25 C 5.544698 7.727613 2.868410 4.832473 6.661581 26 C 3.999049 4.278356 4.421821 11.311949 4.595096 27 C 4.340773 4.331411 5.189453 11.487473 4.671013 28 C 5.404055 4.863828 6.540565 12.802504 5.484739 29 C 6.097737 5.325584 7.210184 13.886414 6.163823 30 C 5.860390 5.278624 6.682698 13.750785 6.106258 31 C 4.879465 4.774061 5.351745 12.528682 5.370852 32 H 2.099124 2.151191 6.384397 9.622114 1.080776 33 H 3.231719 2.148382 6.122010 12.214974 3.147493 34 H 3.256588 5.001645 1.932128 8.131675 4.376092 35 H 5.106174 6.103921 3.316629 10.931515 6.142487 36 H 6.946056 8.964584 3.347760 7.718096 8.253434 37 H 6.884531 9.092640 4.065608 5.634829 8.101429 38 H 8.045840 10.285370 5.828034 3.490537 9.100210 39 H 6.616668 8.665328 4.887765 3.492547 7.480062 40 H 5.157800 7.224709 2.525037 5.646186 6.244945 41 H 4.131907 4.405681 4.940072 10.687225 4.474645 42 H 7.034178 6.032930 8.284963 14.889191 6.972289 43 H 6.659114 5.958136 7.441032 14.659775 6.880373 44 H 3.261388 3.970533 4.038090 10.876883 4.124675 45 H 2.518837 4.195170 2.735924 9.114878 3.753243 46 H 5.642730 6.904560 3.002805 9.652506 6.638809 47 H 6.654692 7.874633 3.486487 10.575530 7.730459 48 H 6.076214 6.861450 4.185277 11.332510 6.939952 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344133 1.553578 0.000000 14 C 4.760927 2.549603 1.563919 0.000000 15 C 5.838100 3.921390 2.560050 1.535504 0.000000 16 C 5.441908 2.967712 2.521315 1.506431 2.487557 17 C 7.219196 4.774190 4.810581 3.917155 4.684439 18 C 6.664621 4.354527 4.256960 3.669097 4.360135 19 C 10.323142 8.892339 8.891052 8.910294 9.277724 20 C 7.366878 5.318017 5.262205 4.931705 5.495542 21 C 8.335820 6.337905 6.492814 6.137823 6.787525 22 C 9.205811 7.409732 7.555121 7.334370 7.902880 23 C 9.208378 7.603578 7.589347 7.528763 7.943030 24 C 8.340476 6.779579 6.571204 6.589638 6.879541 25 C 7.376893 5.594093 5.323377 5.230155 5.568467 26 C 3.218085 2.512291 1.526221 2.538056 3.003937 27 C 3.600998 3.567160 2.532943 3.629293 3.682723 28 C 4.234297 4.701994 3.806366 4.779171 4.685947 29 C 4.540728 5.063716 4.350783 5.133811 5.127423 30 C 4.237529 4.383096 3.849033 4.427693 4.660360 31 C 3.580641 3.107858 2.563037 3.125062 3.626174 32 H 3.131378 4.460436 5.201297 6.634643 7.614200 33 H 1.080494 2.855931 3.535355 4.813843 5.836642 34 H 4.362719 2.651995 1.924585 2.492038 3.080522 35 H 4.876565 2.751076 2.166611 1.092192 2.154731 36 H 8.143517 5.732272 5.869613 4.953862 5.684371 37 H 8.574743 6.486766 6.781576 6.303525 7.067467 38 H 10.033890 8.262162 8.511583 8.263924 8.883472 39 H 8.593247 7.242988 6.916117 7.065048 7.216717 40 H 6.843600 5.128164 4.620092 4.608414 4.789606 41 H 3.903630 3.806584 2.724852 3.871197 3.833397 42 H 5.364311 6.108246 5.433627 6.185569 6.095494 43 H 4.894720 5.066186 4.698287 5.102183 5.373529 44 H 2.736708 1.090445 2.190119 2.809595 4.228216 45 H 3.309676 1.090355 2.180554 2.760715 4.197416 46 H 6.018531 4.219277 2.780656 2.169150 1.091988 47 H 6.795583 4.715989 3.511014 2.171887 1.092396 48 H 5.800423 4.242642 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717021 3.034926 2.503582 3.719741 1.400148 22 C 5.972975 4.411732 3.775513 2.453607 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454094 2.420861 25 C 4.155603 3.756530 2.486783 3.720525 1.399736 26 C 3.866618 6.243175 5.749484 10.262256 6.751166 27 C 4.882604 7.241879 6.556933 10.503497 7.366945 28 C 6.138326 8.535598 7.910956 11.839783 8.748547 29 C 6.585647 8.991117 8.552285 12.884186 9.541135 30 C 5.873827 8.213044 7.955471 12.697150 9.080791 31 C 4.527285 6.847148 6.598107 11.453737 7.747835 32 H 6.805568 8.010033 7.106894 8.879646 7.184166 33 H 5.698559 7.610936 7.192394 11.229872 8.046750 34 H 2.457992 4.200516 3.180664 7.074634 3.776408 35 H 2.119983 4.266778 4.328939 9.790773 5.699074 36 H 3.489964 1.079757 2.208547 6.611138 2.939759 37 H 4.822921 2.753657 2.729098 4.584931 2.160949 38 H 6.859834 5.077512 4.648855 2.674879 3.403760 39 H 6.179778 5.875617 4.633396 2.675719 3.403881 40 H 3.777960 4.022723 2.686195 4.594123 2.150692 41 H 4.904756 7.145193 6.286113 9.746335 6.909142 42 H 7.650923 10.058971 9.630199 13.903073 10.613132 43 H 6.517111 8.771356 8.654342 13.588161 9.854694 44 H 3.358060 5.097027 4.952342 9.789579 6.060369 45 H 2.577494 3.928702 3.507309 8.031055 4.422316 46 H 2.771908 4.807057 4.203489 8.591521 5.103886 47 H 2.697659 4.501478 4.416762 9.467809 5.611429 48 H 3.440309 5.716737 5.412950 10.250668 6.539052 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007195 9.044285 9.000873 7.907688 6.705018 27 C 8.681524 9.584462 9.342076 8.136475 7.060626 28 C 10.064733 10.967881 10.702902 9.477264 8.425699 29 C 10.819724 11.822546 11.684543 10.514464 9.381447 30 C 10.294130 11.397380 11.421890 10.345910 9.123434 31 C 8.937384 10.064966 10.149450 9.123963 7.869191 32 H 7.940775 8.373451 8.098354 7.350648 6.863362 33 H 9.044922 10.002165 10.062773 9.176483 8.129766 34 H 5.095217 5.981320 5.821103 4.711793 3.530223 35 H 6.793315 8.061528 8.386158 7.534946 6.162566 36 H 2.942464 4.261710 5.272140 5.280897 4.280838 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390966 2.142655 1.083569 41 H 8.242456 9.030482 8.656134 7.397795 6.423751 42 H 11.897789 12.889502 12.723571 11.533891 10.422747 43 H 11.020918 12.176333 12.284290 11.254740 9.999555 44 H 6.997734 8.150155 8.470748 7.718430 6.494134 45 H 5.340762 6.428820 6.725070 6.024377 4.851027 46 H 6.462636 7.449648 7.320051 6.160138 4.928727 47 H 6.816849 7.974115 8.116860 7.144086 5.827908 48 H 7.844600 8.946750 8.938868 7.825380 6.543241 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566431 5.501260 6.282292 7.050971 7.102977 33 H 3.044371 3.530707 3.905652 3.892681 3.446250 34 H 3.196982 3.608852 4.993297 5.876875 5.635211 35 H 2.757777 4.039490 4.998060 5.054809 4.098665 36 H 7.296751 8.317016 9.605662 10.030728 9.208125 37 H 8.305074 9.120030 10.488728 11.129236 10.479336 38 H 10.015571 10.600519 11.984769 12.809250 12.338363 39 H 8.135296 8.179781 9.467714 10.597813 10.570805 40 H 5.900523 6.141393 7.484839 8.489604 8.322640 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750528 3.990067 4.925220 4.984125 4.055974 45 H 3.461276 4.469461 5.690256 6.121073 5.430039 46 H 3.332339 3.678564 4.771535 5.477300 5.249539 47 H 4.010724 4.743405 5.667712 5.991358 5.427278 48 H 2.669067 3.205872 3.957423 4.272396 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408638 0.000000 33 H 2.985923 4.162234 0.000000 34 H 4.435169 5.011814 4.928222 0.000000 35 H 2.823039 7.125884 4.723240 3.494279 0.000000 36 H 7.844645 8.823022 8.540660 5.240515 5.211908 37 H 9.100582 8.398352 9.218001 5.625588 6.805889 38 H 10.991391 9.119312 10.834725 7.001997 8.928470 39 H 9.425146 7.399239 9.455135 4.997839 8.072670 40 H 7.126286 6.511868 7.555927 2.755383 5.623749 41 H 3.366938 5.159978 4.110281 3.168630 4.522098 42 H 3.386794 7.810707 4.654768 6.930188 6.062227 43 H 2.135497 7.896077 3.966679 6.556836 4.571287 44 H 2.819299 5.160294 2.701177 3.632106 2.565214 45 H 4.112940 4.601905 3.798862 2.537843 3.069254 46 H 4.259603 7.385586 6.174177 2.651960 3.061315 47 H 4.434030 8.584024 6.759033 3.894341 2.513394 48 H 3.078334 7.834914 5.639194 3.746448 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726985 2.457851 0.000000 39 H 6.291334 4.956958 4.302715 0.000000 40 H 4.746937 4.297682 4.956361 2.472531 0.000000 41 H 8.220928 8.792510 10.068847 7.338579 5.459796 42 H 11.094681 12.212319 13.880685 11.576549 9.511236 43 H 9.717302 11.122337 13.085493 11.532108 9.240384 44 H 5.987273 7.000773 8.946530 8.243100 6.076014 45 H 4.834377 5.445741 7.240986 6.599236 4.560208 46 H 5.817982 6.900186 8.476774 6.381367 4.041114 47 H 5.393493 7.007557 8.908222 7.555075 5.156888 48 H 6.714564 8.126167 9.937394 8.086621 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472695 5.980987 4.535921 0.000000 45 H 4.538776 7.176200 6.086173 1.772237 0.000000 46 H 3.518015 6.437414 6.084129 4.762096 4.409460 47 H 4.912108 6.911091 6.007957 4.909445 4.851867 48 H 3.563571 5.173859 4.576158 4.425141 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729803 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120720878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4696176012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000008 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3663 3573. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000001600 0.000000905 2 9 0.000000384 0.000001730 0.000001118 3 9 -0.000001329 -0.000000243 -0.000000537 4 8 -0.000000457 -0.000000428 -0.000000105 5 7 0.000001506 -0.000000300 0.000000180 6 7 0.000001499 -0.000000953 -0.000000178 7 7 0.000001979 -0.000000987 -0.000000249 8 7 -0.000000328 0.000000212 0.000000060 9 7 -0.000000069 -0.000003129 -0.000001884 10 6 0.000001658 -0.000001820 -0.000000132 11 6 0.000001429 -0.000000515 0.000000106 12 6 0.000000710 0.000000240 0.000000569 13 6 0.000000098 0.000000593 0.000000211 14 6 -0.000000671 0.000001094 0.000000649 15 6 -0.000001419 0.000001390 0.000000337 16 6 -0.000000210 0.000000990 0.000000568 17 6 0.000000142 0.000001060 0.000000639 18 6 0.000000027 0.000000240 0.000000026 19 6 -0.000000249 -0.000002376 -0.000001553 20 6 -0.000000027 -0.000000408 -0.000000208 21 6 0.000000325 -0.000000534 -0.000000253 22 6 0.000000480 -0.000001248 -0.000000534 23 6 -0.000000175 -0.000001714 -0.000001246 24 6 -0.000000511 -0.000001705 -0.000001157 25 6 -0.000000527 -0.000001046 -0.000000785 26 6 -0.000000255 0.000000595 0.000000351 27 6 -0.000000731 0.000000154 -0.000000201 28 6 -0.000000904 0.000000296 -0.000000146 29 6 -0.000000644 0.000000838 0.000000341 30 6 -0.000000238 0.000001455 0.000000844 31 6 -0.000000080 0.000001348 0.000000737 32 1 0.000001995 -0.000002085 -0.000000676 33 1 0.000001553 0.000000063 0.000000504 34 1 -0.000000377 -0.000000179 -0.000000466 35 1 -0.000000166 0.000001570 0.000000931 36 1 0.000000352 0.000001102 0.000000892 37 1 0.000000775 -0.000000111 0.000000152 38 1 0.000000727 -0.000001272 -0.000000576 39 1 -0.000000949 -0.000002127 -0.000001588 40 1 -0.000000908 -0.000000949 -0.000000793 41 1 -0.000000891 -0.000000384 -0.000000519 42 1 -0.000000820 0.000001028 0.000000368 43 1 -0.000000012 0.000001917 0.000001150 44 1 0.000001300 0.000000779 0.000000905 45 1 0.000001109 0.000000203 0.000000414 46 1 -0.000001739 0.000000741 -0.000000086 47 1 -0.000001736 0.000001810 0.000000535 48 1 -0.000001669 0.000001466 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000218 RMS 0.000000068 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -9.69D-11 DEPred=-2.15D-11 R= 4.52D+00 Trust test= 4.52D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00216 0.00358 0.00433 0.00752 Eigenvalues --- 0.00803 0.00966 0.01035 0.01276 0.01544 Eigenvalues --- 0.01660 0.01740 0.01868 0.01930 0.01941 Eigenvalues --- 0.02029 0.02057 0.02122 0.02143 0.02162 Eigenvalues --- 0.02188 0.02192 0.02225 0.02316 0.02342 Eigenvalues --- 0.02385 0.02498 0.02543 0.02651 0.02889 Eigenvalues --- 0.03026 0.03632 0.03963 0.04221 0.04381 Eigenvalues --- 0.04592 0.04994 0.05235 0.05335 0.05428 Eigenvalues --- 0.05600 0.05996 0.06174 0.06796 0.07108 Eigenvalues --- 0.08316 0.08671 0.09009 0.09362 0.11404 Eigenvalues --- 0.11821 0.12989 0.13282 0.14040 0.14167 Eigenvalues --- 0.14579 0.15177 0.15326 0.15623 0.15686 Eigenvalues --- 0.15857 0.15880 0.15964 0.16563 0.17461 Eigenvalues --- 0.17892 0.18286 0.18766 0.19362 0.20561 Eigenvalues --- 0.20894 0.21103 0.21650 0.21960 0.22308 Eigenvalues --- 0.22755 0.22864 0.23178 0.23713 0.24288 Eigenvalues --- 0.24459 0.24684 0.26664 0.27188 0.27582 Eigenvalues --- 0.28199 0.28593 0.29900 0.30824 0.31107 Eigenvalues --- 0.31545 0.32502 0.33171 0.34096 0.34336 Eigenvalues --- 0.34467 0.34524 0.34716 0.35158 0.35187 Eigenvalues --- 0.35385 0.35439 0.35531 0.35556 0.35613 Eigenvalues --- 0.35865 0.36052 0.36162 0.36604 0.36999 Eigenvalues --- 0.37244 0.38225 0.38954 0.40527 0.41020 Eigenvalues --- 0.41889 0.42799 0.43904 0.44155 0.44640 Eigenvalues --- 0.44895 0.45549 0.46279 0.46559 0.47947 Eigenvalues --- 0.48049 0.48466 0.49424 0.49804 0.50585 Eigenvalues --- 0.51780 0.52990 0.53367 0.56104 0.58941 Eigenvalues --- 0.60842 0.63758 1.29527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-3.45701190D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57269 0.28785 -0.01056 -0.01663 0.16665 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.694198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992628 7.927626 6.675688 2 9 0 -2.010695 10.811520 2.836256 3 9 0 2.407148 9.474634 -0.004201 4 8 0 1.072930 8.393806 4.466367 5 7 0 1.118802 11.166263 5.086172 6 7 0 2.148010 10.902804 5.922804 7 7 0 2.708324 12.540775 4.467699 8 7 0 -0.510845 7.358524 6.485687 9 7 0 3.788348 4.283098 11.980813 10 6 0 3.072191 11.751579 5.513104 11 6 0 1.473283 12.138031 4.227298 12 6 0 -0.104774 10.395541 5.143719 13 6 0 -0.064918 9.168883 4.191182 14 6 0 -1.364989 8.318336 4.370705 15 6 0 -1.372413 7.102777 3.432550 16 6 0 -1.498525 7.858761 5.799094 17 6 0 -2.208933 7.236689 8.039751 18 6 0 -0.890528 7.008259 7.764944 19 6 0 2.997322 4.745862 11.270056 20 6 0 0.110092 6.430798 8.681512 21 6 0 -0.108070 6.400855 10.064235 22 6 0 0.832886 5.846119 10.916732 23 6 0 2.017505 5.318125 10.390651 24 6 0 2.251337 5.350692 9.011680 25 6 0 1.301006 5.904245 8.167966 26 6 0 0.060030 9.653239 2.749260 27 6 0 1.185282 9.327921 1.994023 28 6 0 1.309287 9.803239 0.698678 29 6 0 0.347719 10.603636 0.104553 30 6 0 -0.780539 10.934485 0.846694 31 6 0 -0.902829 10.458345 2.140729 32 1 0 4.040913 11.807710 5.989028 33 1 0 0.809289 12.516239 3.463401 34 1 0 0.910297 7.951762 5.318833 35 1 0 -2.220220 8.955215 4.134380 36 1 0 -2.757273 7.023186 8.945078 37 1 0 -1.011142 6.828700 10.485455 38 1 0 0.658492 5.828351 11.986342 39 1 0 3.170272 4.942115 8.607154 40 1 0 1.476052 5.926010 7.098851 41 1 0 1.959712 8.708924 2.426493 42 1 0 0.479563 10.958121 -0.910433 43 1 0 -1.564781 11.557501 0.433679 44 1 0 -0.944813 11.045872 4.897806 45 1 0 -0.212267 10.060388 6.175704 46 1 0 -0.492016 6.482628 3.613532 47 1 0 -2.267972 6.499889 3.599368 48 1 0 -1.364285 7.424928 2.388888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901252 0.000000 3 F 8.727642 5.419668 0.000000 4 O 4.650504 4.243978 4.788978 0.000000 5 N 5.469844 3.870622 5.516642 2.841265 0.000000 6 N 5.987043 5.179762 6.102148 3.093878 1.352270 7 N 7.658800 5.284039 5.430453 4.457788 2.190519 8 N 2.553277 5.243194 7.423696 2.767274 4.371873 9 N 9.349256 12.644055 13.133939 8.985450 10.101512 10 C 7.263350 5.821079 6.005616 4.045658 2.083410 11 C 6.608062 3.979036 5.086390 3.773150 1.344490 12 C 4.096002 3.021582 5.801629 2.419243 1.447226 13 C 4.035465 2.884463 4.879122 1.403984 2.488318 14 C 2.848650 2.997905 5.891167 2.440962 3.846011 15 C 3.717985 3.810216 5.632233 2.952158 5.045051 16 C 1.733639 4.214204 7.179384 2.945304 4.277643 17 C 1.718209 6.316255 9.540533 4.987847 5.936245 18 C 2.539791 6.325467 8.793025 4.081117 5.338747 19 C 8.192152 11.532624 12.240036 7.956190 9.109930 20 C 3.986314 7.606279 9.485938 4.748463 6.030639 21 C 4.704674 8.678573 10.823486 6.058279 6.999675 22 C 6.078955 9.901276 11.615129 6.939419 7.898172 23 C 6.761056 10.172152 11.201846 6.741600 7.946439 24 C 6.292584 9.280163 9.915508 5.595449 7.107259 25 C 4.975565 7.967172 8.986409 4.466739 6.100778 26 C 5.264343 2.374255 3.622486 2.358092 2.978489 27 C 6.429133 3.622802 2.346781 2.645313 3.597958 28 C 7.599279 4.075310 1.344366 4.029621 4.598284 29 C 7.842114 3.614904 2.351110 4.943147 5.072242 30 C 6.921829 2.342384 3.607843 4.795043 4.651278 31 C 5.598004 1.354939 4.065016 3.684364 3.641946 32 H 8.062088 6.895964 6.635603 4.773066 3.124954 33 H 6.769692 3.354353 4.881472 4.250871 2.133452 34 H 4.132126 4.782635 5.735364 0.973935 3.229647 35 H 2.847947 2.274840 6.229782 3.357117 4.116273 36 H 2.454289 7.226794 10.619343 6.050447 6.861502 37 H 4.432635 8.681716 11.345420 6.559141 7.245921 38 H 6.777955 10.755492 12.654102 7.956340 8.735991 39 H 7.115137 9.726027 9.761226 5.784386 7.439481 40 H 4.914737 7.361748 7.994562 3.630770 5.624835 41 H 6.572044 4.511424 2.587428 2.246502 3.717464 42 H 8.876331 4.501173 2.595683 5.986466 6.034171 43 H 7.360532 2.554938 4.506250 5.764466 5.385199 44 H 4.132538 2.332598 6.142809 3.360191 2.075688 45 H 3.539642 3.866581 6.737631 2.711284 2.044941 46 H 4.209260 4.652940 5.517721 2.613233 5.167189 47 H 3.468040 4.386194 6.609960 3.937034 5.954484 48 H 4.613118 3.476635 4.914456 3.345843 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466349 6.425812 0.000000 9 N 9.121990 11.216175 7.624810 0.000000 10 C 1.319994 1.359449 5.751783 9.905673 0.000000 11 C 2.203584 1.321107 5.646306 11.277256 2.087858 12 C 2.437073 3.601743 3.345033 9.963143 3.473959 13 C 3.301825 4.374584 2.956520 9.969801 4.273085 14 C 4.629217 5.867732 2.474661 10.037618 5.725452 15 C 5.747604 6.877192 3.182664 10.375782 6.759776 16 C 4.751707 6.433619 1.302750 8.885384 6.010596 17 C 6.074934 8.066741 2.305095 7.760351 7.393135 18 C 5.271971 7.377824 1.379617 6.862357 6.578222 19 C 8.198925 10.349698 6.482548 1.159762 9.067975 20 C 5.635816 7.863768 2.463308 5.387724 6.864660 21 C 6.519885 8.772224 3.726307 4.831174 7.710843 22 C 7.227651 9.482917 4.871052 3.508569 8.311928 23 C 7.153135 9.366177 5.079816 2.595338 8.142000 24 C 6.354351 8.517858 4.247550 3.509689 7.340653 25 C 5.544706 7.727616 2.868413 4.832473 6.661584 26 C 3.999057 4.278359 4.421822 11.311957 4.595104 27 C 4.340786 4.331415 5.189453 11.487479 4.671025 28 C 5.404071 4.863839 6.540565 12.802511 5.484757 29 C 6.097753 5.325599 7.210184 13.886421 6.163842 30 C 5.860401 5.278637 6.682700 13.750793 6.106272 31 C 4.879473 4.774069 5.351748 12.528690 5.370862 32 H 2.099124 2.151191 6.384390 9.622114 1.080776 33 H 3.231719 2.148383 6.122009 12.214979 3.147493 34 H 3.256587 5.001637 1.932130 8.131682 4.376087 35 H 5.106172 6.103924 3.316629 10.931518 6.142487 36 H 6.946034 8.964567 3.347759 7.718091 8.253412 37 H 6.884501 9.092613 4.065606 5.634828 8.101396 38 H 8.045821 10.285351 5.828034 3.490536 9.100186 39 H 6.616689 8.665341 4.887768 3.492549 7.480078 40 H 5.157819 7.224720 2.525040 5.646187 6.244959 41 H 4.131919 4.405681 4.940070 10.687231 4.474654 42 H 7.034195 6.032949 8.284962 14.889198 6.972311 43 H 6.659125 5.958152 7.441035 14.659784 6.880388 44 H 3.261387 3.970534 4.038098 10.876899 4.124674 45 H 2.518836 4.195170 2.735929 9.114895 3.753243 46 H 5.642733 6.904558 3.002802 9.652505 6.638810 47 H 6.654691 7.874632 3.486486 10.575529 7.730458 48 H 6.076216 6.861450 4.185276 11.332509 6.939954 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344129 1.553578 0.000000 14 C 4.760926 2.549602 1.563919 0.000000 15 C 5.838098 3.921390 2.560051 1.535504 0.000000 16 C 5.441905 2.967711 2.521315 1.506431 2.487558 17 C 7.219187 4.774184 4.810578 3.917155 4.684443 18 C 6.664615 4.354527 4.256959 3.669097 4.360136 19 C 10.323144 8.892349 8.891057 8.910296 9.277723 20 C 7.366873 5.318020 5.262206 4.931706 5.495542 21 C 8.335808 6.337902 6.492811 6.137822 6.787526 22 C 9.205802 7.409732 7.555121 7.334370 7.902881 23 C 9.208378 7.603586 7.589351 7.528764 7.943029 24 C 8.340483 6.779593 6.571212 6.589641 6.879539 25 C 7.376898 5.594106 5.323385 5.230158 5.568466 26 C 3.218084 2.512291 1.526221 2.538057 3.003937 27 C 3.600996 3.567162 2.532943 3.629292 3.682721 28 C 4.234301 4.701997 3.806366 4.779170 4.685943 29 C 4.540736 5.063718 4.350783 5.133811 5.127419 30 C 4.237537 4.383098 3.849034 4.427694 4.660359 31 C 3.580645 3.107859 2.563037 3.125064 3.626175 32 H 3.131379 4.460436 5.201298 6.634642 7.614202 33 H 1.080494 2.855931 3.535349 4.813842 5.836638 34 H 4.362711 2.651997 1.924585 2.492037 3.080521 35 H 4.876567 2.751075 2.166611 1.092192 2.154731 36 H 8.143506 5.732265 5.869610 4.953862 5.684376 37 H 8.574724 6.486755 6.781568 6.303522 7.067468 38 H 10.033878 8.262160 8.511581 8.263923 8.883473 39 H 8.593260 7.243008 6.916129 7.065052 7.216715 40 H 6.843612 5.128183 4.620104 4.608418 4.789603 41 H 3.903624 3.806586 2.724852 3.871196 3.833395 42 H 5.364321 6.108249 5.433627 6.185569 6.095490 43 H 4.894731 5.066187 4.698288 5.102184 5.373528 44 H 2.736710 1.090445 2.190119 2.809597 4.228216 45 H 3.309677 1.090355 2.180555 2.760712 4.197415 46 H 6.018529 4.219279 2.780658 2.169151 1.091988 47 H 6.795581 4.715989 3.511014 2.171886 1.092396 48 H 5.800421 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613938 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717020 3.034926 2.503582 3.719741 1.400148 22 C 5.972975 4.411731 3.775513 2.453607 2.420845 23 C 6.316621 5.202922 4.267031 1.435576 2.792386 24 C 5.538283 4.939194 3.764730 2.454094 2.420861 25 C 4.155605 3.756529 2.486784 3.720525 1.399737 26 C 3.866618 6.243173 5.749484 10.262261 6.751167 27 C 4.882604 7.241877 6.556931 10.503502 7.366945 28 C 6.138326 8.535596 7.910955 11.839787 8.748547 29 C 6.585647 8.991116 8.552284 12.884191 9.541136 30 C 5.873828 8.213043 7.955471 12.697156 9.080793 31 C 4.527287 6.847148 6.598108 11.453744 7.747838 32 H 6.805560 8.010011 7.106878 8.879642 7.184150 33 H 5.698558 7.610933 7.192391 11.229876 8.046748 34 H 2.457992 4.200515 3.180664 7.074639 3.776410 35 H 2.119983 4.266777 4.328938 9.790775 5.699074 36 H 3.489964 1.079757 2.208546 6.611135 2.939758 37 H 4.822919 2.753656 2.729097 4.584932 2.160949 38 H 6.859834 5.077511 4.648855 2.674879 3.403760 39 H 6.179780 5.875616 4.633397 2.675719 3.403881 40 H 3.777963 4.022722 2.686196 4.594123 2.150692 41 H 4.904755 7.145191 6.286111 9.746338 6.909141 42 H 7.650923 10.058970 9.630198 13.903078 10.613132 43 H 6.517112 8.771356 8.654344 13.588167 9.854697 44 H 3.358064 5.097028 4.952347 9.789593 6.060377 45 H 2.577490 3.928692 3.507308 8.031070 4.422320 46 H 2.771909 4.807060 4.203489 8.591519 5.103885 47 H 2.697661 4.501485 4.416765 9.467808 5.611431 48 H 3.440310 5.716740 5.412951 10.250666 6.539052 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007192 9.044285 9.000877 7.907696 6.705025 27 C 8.681521 9.584460 9.342078 8.136482 7.060632 28 C 10.064729 10.967880 10.702905 9.477269 8.425703 29 C 10.819721 11.822545 11.684546 10.514470 9.381452 30 C 10.294128 11.397381 11.421895 10.345918 9.123440 31 C 8.937383 10.064967 10.149455 9.123971 7.869199 32 H 7.940746 8.373427 8.098344 7.350652 6.863363 33 H 9.044914 10.002160 10.062774 9.176490 8.129771 34 H 5.095216 5.981321 5.821108 4.711801 3.530232 35 H 6.793313 8.061528 8.386159 7.534949 6.162569 36 H 2.942463 4.261708 5.272137 5.280895 4.280836 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242452 9.030480 8.656136 7.397801 6.423755 42 H 11.897787 12.889501 12.723574 11.533897 10.422752 43 H 11.020917 12.176334 12.284295 11.254748 9.999562 44 H 6.997736 8.150161 8.470759 7.718446 6.494149 45 H 5.340760 6.428823 6.725082 6.024396 4.851044 46 H 6.462636 7.449647 7.320048 6.160135 4.928724 47 H 6.816853 7.974118 8.116860 7.144083 5.827905 48 H 7.844600 8.946750 8.938867 7.825379 6.543240 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566441 5.501276 6.282315 7.050994 7.102994 33 H 3.044364 3.530695 3.905644 3.892680 3.446252 34 H 3.196981 3.608849 4.993295 5.876874 5.635210 35 H 2.757777 4.039490 4.998060 5.054810 4.098667 36 H 7.296749 8.317013 9.605660 10.030726 9.208125 37 H 8.305067 9.120022 10.488721 11.129230 10.479330 38 H 10.015569 10.600516 11.984766 12.809248 12.338362 39 H 8.135307 8.179791 9.467723 10.597823 10.570816 40 H 5.900534 6.141402 7.484847 8.489613 8.322649 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750525 3.990065 4.925219 4.984123 4.055972 45 H 3.461276 4.469464 5.690260 6.121076 5.430039 46 H 3.332341 3.678564 4.771533 5.477298 5.249540 47 H 4.010723 4.743402 5.667707 5.991353 5.427275 48 H 2.669066 3.205869 3.957418 4.272391 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408649 0.000000 33 H 2.985923 4.162235 0.000000 34 H 4.435170 5.011811 4.928212 0.000000 35 H 2.823041 7.125884 4.723243 3.494279 0.000000 36 H 7.844644 8.822995 8.540654 5.240513 5.211907 37 H 9.100577 8.398312 9.217988 5.625582 6.805886 38 H 10.991390 9.119281 10.834718 7.001996 8.928469 39 H 9.425158 7.399257 9.455146 4.997851 8.072675 40 H 7.126297 6.511883 7.555937 2.755397 5.623753 41 H 3.366938 5.159992 4.110267 3.168627 4.522097 42 H 3.386794 7.810734 4.654769 6.930186 6.062227 43 H 2.135497 7.896095 3.966686 6.556836 4.571289 44 H 2.819295 5.160294 2.701180 3.632109 2.565215 45 H 4.112939 4.601905 3.798864 2.537849 3.069248 46 H 4.259605 7.385589 6.174171 2.651960 3.061316 47 H 4.434029 8.584024 6.759030 3.894341 2.513393 48 H 3.078334 7.834919 5.639189 3.746446 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726984 2.457852 0.000000 39 H 6.291331 4.956958 4.302716 0.000000 40 H 4.746935 4.297682 4.956361 2.472531 0.000000 41 H 8.220925 8.792501 10.068843 7.338589 5.459805 42 H 11.094680 12.212312 13.880683 11.576559 9.511244 43 H 9.717302 11.122332 13.085493 11.532119 9.240394 44 H 5.987272 7.000768 8.946533 8.243121 6.076033 45 H 4.834365 5.445729 7.240986 6.599261 4.560231 46 H 5.817986 6.900186 8.476774 6.381363 4.041109 47 H 5.393502 7.007562 8.908226 7.555070 5.156882 48 H 6.714569 8.126167 9.937395 8.086619 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472693 5.980986 4.535919 0.000000 45 H 4.538781 7.176203 6.086172 1.772237 0.000000 46 H 3.518015 6.437412 6.084129 4.762098 4.409461 47 H 4.912106 6.911085 6.007954 4.909446 4.851864 48 H 3.563568 5.173853 4.576156 4.425140 4.755288 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118584367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694039597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000005 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3431 1989. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3670 3559. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000001360 0.000001048 2 9 0.000000349 0.000001767 0.000001240 3 9 -0.000001208 -0.000000188 -0.000000604 4 8 -0.000000376 -0.000000344 -0.000000063 5 7 0.000001247 -0.000000125 0.000000331 6 7 0.000001790 -0.000001295 -0.000000040 7 7 0.000001701 -0.000001181 -0.000000144 8 7 -0.000000203 0.000000308 -0.000000098 9 7 -0.000000117 -0.000003018 -0.000002000 10 6 0.000001519 -0.000001561 -0.000000465 11 6 0.000001748 -0.000000230 0.000000101 12 6 0.000001017 0.000000041 0.000000295 13 6 -0.000000328 0.000000645 0.000000164 14 6 -0.000000459 0.000001131 0.000000432 15 6 -0.000001433 0.000001286 0.000000487 16 6 -0.000000017 0.000001056 0.000000537 17 6 0.000000060 0.000001218 0.000000768 18 6 -0.000000059 0.000000253 0.000000076 19 6 -0.000000397 -0.000002372 -0.000001546 20 6 -0.000000131 -0.000000506 -0.000000286 21 6 0.000000366 -0.000000684 -0.000000360 22 6 0.000000615 -0.000001352 -0.000000646 23 6 -0.000000033 -0.000001803 -0.000001117 24 6 -0.000000559 -0.000001659 -0.000000959 25 6 -0.000000544 -0.000000833 -0.000000752 26 6 -0.000000266 0.000000647 0.000000258 27 6 -0.000000721 0.000000154 -0.000000264 28 6 -0.000001201 0.000000314 -0.000000043 29 6 -0.000000533 0.000000970 0.000000408 30 6 -0.000000155 0.000001373 0.000000654 31 6 -0.000000042 0.000001036 0.000000783 32 1 0.000001954 -0.000002202 -0.000000740 33 1 0.000001627 0.000000097 0.000000656 34 1 -0.000000391 -0.000000330 -0.000000213 35 1 -0.000000194 0.000001615 0.000000884 36 1 0.000000316 0.000001061 0.000000786 37 1 0.000000734 -0.000000145 0.000000208 38 1 0.000000722 -0.000001301 -0.000000649 39 1 -0.000000948 -0.000002053 -0.000001553 40 1 -0.000000918 -0.000000918 -0.000000873 41 1 -0.000000942 -0.000000407 -0.000000517 42 1 -0.000000803 0.000001019 0.000000409 43 1 -0.000000025 0.000001953 0.000001181 44 1 0.000001180 0.000000852 0.000000904 45 1 0.000001231 0.000000234 0.000000498 46 1 -0.000001809 0.000000846 -0.000000089 47 1 -0.000001762 0.000001757 0.000000537 48 1 -0.000001639 0.000001515 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003018 RMS 0.000000996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000098 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= -4.37D-11 DEPred=-8.69D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00209 0.00326 0.00408 0.00812 Eigenvalues --- 0.00888 0.00939 0.01215 0.01315 0.01389 Eigenvalues --- 0.01558 0.01786 0.01861 0.01948 0.02010 Eigenvalues --- 0.02037 0.02065 0.02124 0.02138 0.02183 Eigenvalues --- 0.02194 0.02213 0.02261 0.02289 0.02345 Eigenvalues --- 0.02367 0.02424 0.02597 0.02625 0.02950 Eigenvalues --- 0.03322 0.03529 0.03660 0.04428 0.04551 Eigenvalues --- 0.04690 0.04981 0.05184 0.05366 0.05530 Eigenvalues --- 0.05686 0.05925 0.06269 0.07073 0.07550 Eigenvalues --- 0.08131 0.08418 0.08906 0.09275 0.10100 Eigenvalues --- 0.11886 0.12282 0.13477 0.13877 0.14298 Eigenvalues --- 0.14523 0.15154 0.15394 0.15520 0.15672 Eigenvalues --- 0.15847 0.15880 0.15967 0.16471 0.17339 Eigenvalues --- 0.17415 0.17833 0.18648 0.19415 0.20509 Eigenvalues --- 0.20985 0.21573 0.21983 0.22248 0.22551 Eigenvalues --- 0.22880 0.23290 0.23504 0.23888 0.24209 Eigenvalues --- 0.24618 0.24964 0.26236 0.27163 0.27421 Eigenvalues --- 0.27470 0.28783 0.29887 0.31118 0.31280 Eigenvalues --- 0.31851 0.32354 0.33022 0.34023 0.34304 Eigenvalues --- 0.34404 0.34583 0.34792 0.35137 0.35194 Eigenvalues --- 0.35298 0.35477 0.35553 0.35581 0.35635 Eigenvalues --- 0.35816 0.35993 0.36160 0.36790 0.37222 Eigenvalues --- 0.37308 0.37815 0.38997 0.39751 0.42011 Eigenvalues --- 0.42373 0.42719 0.43359 0.43754 0.44428 Eigenvalues --- 0.44989 0.45680 0.46166 0.46446 0.47373 Eigenvalues --- 0.47878 0.48426 0.49431 0.49730 0.50620 Eigenvalues --- 0.51679 0.52151 0.53120 0.55055 0.59849 Eigenvalues --- 0.60871 0.64326 1.29189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-6.07658493D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30594 0.53301 0.15247 0.00474 0.00384 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.135781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992635 7.927616 6.675684 2 9 0 -2.010693 10.811526 2.836258 3 9 0 2.407145 9.474630 -0.004202 4 8 0 1.072925 8.393798 4.466365 5 7 0 1.118806 11.166255 5.086174 6 7 0 2.148011 10.902792 5.922809 7 7 0 2.708335 12.540759 4.467704 8 7 0 -0.510849 7.358524 6.485686 9 7 0 3.788363 4.283124 11.980810 10 6 0 3.072196 11.751563 5.513111 11 6 0 1.473293 12.138019 4.227300 12 6 0 -0.104772 10.395536 5.143720 13 6 0 -0.064921 9.168881 4.191180 14 6 0 -1.364994 8.318336 4.370704 15 6 0 -1.372423 7.102779 3.432547 16 6 0 -1.498529 7.858759 5.799092 17 6 0 -2.208938 7.236683 8.039748 18 6 0 -0.890532 7.008256 7.764942 19 6 0 2.997331 4.745883 11.270056 20 6 0 0.110090 6.430799 8.681511 21 6 0 -0.108077 6.400845 10.064232 22 6 0 0.832883 5.846115 10.916730 23 6 0 2.017511 5.318140 10.390651 24 6 0 2.251347 5.350717 9.011680 25 6 0 1.301012 5.904263 8.167966 26 6 0 0.060028 9.653238 2.749259 27 6 0 1.185278 9.327916 1.994022 28 6 0 1.309285 9.803237 0.698679 29 6 0 0.347721 10.603641 0.104556 30 6 0 -0.780536 10.934492 0.846696 31 6 0 -0.902829 10.458348 2.140730 32 1 0 4.040918 11.807690 5.989036 33 1 0 0.809303 12.516230 3.463402 34 1 0 0.910292 7.951759 5.318833 35 1 0 -2.220224 8.955218 4.134382 36 1 0 -2.757278 7.023178 8.945074 37 1 0 -1.011156 6.828675 10.485451 38 1 0 0.658485 5.828339 11.986339 39 1 0 3.170288 4.942152 8.607156 40 1 0 1.476062 5.926034 7.098851 41 1 0 1.959705 8.708915 2.426490 42 1 0 0.479568 10.958130 -0.910429 43 1 0 -1.564775 11.557513 0.433683 44 1 0 -0.944810 11.045870 4.897810 45 1 0 -0.212264 10.060382 6.175704 46 1 0 -0.492027 6.482629 3.613525 47 1 0 -2.267982 6.499891 3.599367 48 1 0 -1.364299 7.424931 2.388885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901259 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650504 4.243979 4.788978 0.000000 5 N 5.469851 3.870623 5.516642 2.841264 0.000000 6 N 5.987047 5.179764 6.102153 3.093880 1.352270 7 N 7.658807 5.284041 5.430452 4.457786 2.190518 8 N 2.553277 5.243194 7.423694 2.767271 4.371867 9 N 9.349257 12.644047 13.133926 8.985440 10.101487 10 C 7.263355 5.821080 6.005619 4.045658 2.083409 11 C 6.608070 3.979038 5.086387 3.773147 1.344490 12 C 4.096009 3.021583 5.801629 2.419242 1.447226 13 C 4.035468 2.884463 4.879122 1.403985 2.488318 14 C 2.848650 2.997908 5.891168 2.440962 3.846011 15 C 3.717980 3.810217 5.632233 2.952158 5.045051 16 C 1.733639 4.214207 7.179384 2.945302 4.277642 17 C 1.718209 6.316259 9.540533 4.987846 5.936246 18 C 2.539791 6.325468 8.793024 4.081115 5.338744 19 C 8.192153 11.532618 12.240027 7.956182 9.109908 20 C 3.986315 7.606279 9.485935 4.748460 6.030629 21 C 4.704674 8.678575 10.823487 6.058279 6.999674 22 C 6.078956 9.901276 11.615127 6.939418 7.898165 23 C 6.761058 10.172147 11.201839 6.741593 7.946420 24 C 6.292585 9.280155 9.915496 5.595437 7.107231 25 C 4.975566 7.967166 8.986400 4.466728 6.100754 26 C 5.264345 2.374255 3.622486 2.358093 2.978490 27 C 6.429134 3.622802 2.346781 2.645313 3.597960 28 C 7.599280 4.075309 1.344366 4.029621 4.598284 29 C 7.842118 3.614904 2.351111 4.943147 5.072241 30 C 6.921833 2.342384 3.607843 4.795043 4.651278 31 C 5.598008 1.354938 4.065017 3.684365 3.641947 32 H 8.062092 6.895966 6.635608 4.773067 3.124954 33 H 6.769702 3.354356 4.881466 4.250868 2.133452 34 H 4.132126 4.782636 5.735365 0.973935 3.229643 35 H 2.847947 2.274843 6.229784 3.357117 4.116274 36 H 2.454289 7.226798 10.619342 6.050446 6.861503 37 H 4.432635 8.681724 11.345425 6.559146 7.245931 38 H 6.777956 10.755494 12.654103 7.956340 8.735989 39 H 7.115138 9.726016 9.761210 5.784370 7.439445 40 H 4.914738 7.361739 7.994549 3.630752 5.624803 41 H 6.572043 4.511425 2.587428 2.246502 3.717466 42 H 8.876335 4.501173 2.595683 5.986467 6.034169 43 H 7.360538 2.554938 4.506250 5.764466 5.385199 44 H 4.132545 2.332600 6.142810 3.360191 2.075689 45 H 3.539652 3.866584 6.737630 2.711283 2.044939 46 H 4.209257 4.652939 5.517718 2.613231 5.167187 47 H 3.468032 4.386198 6.609962 3.937033 5.954484 48 H 4.613113 3.476635 4.914461 3.345846 5.238194 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466341 6.425804 0.000000 9 N 9.121959 11.216139 7.624808 0.000000 10 C 1.319993 1.359449 5.751774 9.905635 0.000000 11 C 2.203584 1.321107 5.646300 11.277227 2.087858 12 C 2.437073 3.601743 3.345028 9.963126 3.473958 13 C 3.301827 4.374584 2.956518 9.969792 4.273085 14 C 4.629217 5.867732 2.474662 10.037616 5.725452 15 C 5.747605 6.877192 3.182667 10.375788 6.759776 16 C 4.751705 6.433617 1.302750 8.885383 6.010593 17 C 6.074932 8.066741 2.305095 7.760354 7.393133 18 C 5.271964 7.377819 1.379617 6.862358 6.578215 19 C 8.198897 10.349667 6.482547 1.159762 9.067942 20 C 5.635803 7.863756 2.463308 5.387724 6.864645 21 C 6.519880 8.772220 3.726307 4.831176 7.710838 22 C 7.227640 9.482906 4.871052 3.508571 8.311915 23 C 7.153109 9.366150 5.079815 2.595339 8.141971 24 C 6.354317 8.517821 4.247548 3.509687 7.340614 25 C 5.544676 7.727586 2.868411 4.832473 6.661551 26 C 3.999060 4.278360 4.421821 11.311947 4.595106 27 C 4.340791 4.331416 5.189451 11.487468 4.671029 28 C 5.404075 4.863838 6.540563 12.802499 5.484760 29 C 6.097755 5.325597 7.210184 13.886410 6.163843 30 C 5.860403 5.278637 6.682700 13.750782 6.106273 31 C 4.879475 4.774071 5.351747 12.528681 5.370864 32 H 2.099124 2.151190 6.384381 9.622070 1.080776 33 H 3.231719 2.148383 6.122004 12.214953 3.147493 34 H 3.256583 5.001630 1.932127 8.131674 4.376081 35 H 5.106173 6.103925 3.316629 10.931515 6.142487 36 H 6.946032 8.964568 3.347759 7.718096 8.253410 37 H 6.884509 9.092623 4.065608 5.634830 8.101404 38 H 8.045816 10.285346 5.828035 3.490538 9.100179 39 H 6.616645 8.665292 4.887766 3.492546 7.480027 40 H 5.157781 7.224681 2.525037 5.646186 6.244918 41 H 4.131926 4.405682 4.940068 10.687219 4.474659 42 H 7.034196 6.032946 8.284963 14.889187 6.972311 43 H 6.659125 5.958151 7.441035 14.659774 6.880388 44 H 3.261386 3.970536 4.038093 10.876882 4.124674 45 H 2.518831 4.195168 2.735924 9.114877 3.753238 46 H 5.642733 6.904555 3.002808 9.652513 6.638808 47 H 6.654692 7.874632 3.486489 10.575536 7.730458 48 H 6.076221 6.861453 4.185279 11.332515 6.939958 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344128 1.553577 0.000000 14 C 4.760926 2.549602 1.563919 0.000000 15 C 5.838097 3.921390 2.560051 1.535504 0.000000 16 C 5.441904 2.967711 2.521315 1.506431 2.487558 17 C 7.219189 4.774185 4.810579 3.917155 4.684441 18 C 6.664611 4.354524 4.256959 3.669097 4.360137 19 C 10.323119 8.892334 8.891050 8.910295 9.277729 20 C 7.366863 5.318013 5.262203 4.931706 5.495546 21 C 8.335807 6.337902 6.492813 6.137823 6.787528 22 C 9.205794 7.409728 7.555120 7.334371 7.902884 23 C 9.208356 7.603573 7.589345 7.528763 7.943035 24 C 8.340452 6.779573 6.571202 6.589639 6.879547 25 C 7.376872 5.594088 5.323375 5.230156 5.568472 26 C 3.218084 2.512291 1.526221 2.538057 3.003937 27 C 3.600995 3.567162 2.532943 3.629292 3.682720 28 C 4.234298 4.701996 3.806366 4.779171 4.685944 29 C 4.540732 5.063717 4.350783 5.133813 5.127422 30 C 4.237535 4.383097 3.849034 4.427696 4.660362 31 C 3.580646 3.107859 2.563037 3.125065 3.626175 32 H 3.131378 4.460435 5.201300 6.634642 7.614203 33 H 1.080494 2.855932 3.535347 4.813842 5.836637 34 H 4.362705 2.651993 1.924585 2.492038 3.080524 35 H 4.876569 2.751075 2.166612 1.092192 2.154731 36 H 8.143508 5.732267 5.869611 4.953862 5.684375 37 H 8.574734 6.486764 6.781575 6.303524 7.067468 38 H 10.033876 8.262160 8.511582 8.263924 8.883476 39 H 8.593220 7.242982 6.916115 7.065049 7.216724 40 H 6.843579 5.128159 4.620090 4.608416 4.789612 41 H 3.903623 3.806586 2.724851 3.871195 3.833393 42 H 5.364316 6.108247 5.433627 6.185571 6.095493 43 H 4.894729 5.066187 4.698288 5.102187 5.373531 44 H 2.736712 1.090445 2.190118 2.809597 4.228216 45 H 3.309676 1.090355 2.180555 2.760713 4.197416 46 H 6.018525 4.219277 2.780657 2.169151 1.091988 47 H 6.795582 4.715989 3.511015 2.171887 1.092396 48 H 5.800422 4.242642 2.824537 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613940 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227963 0.000000 21 C 4.717021 3.034926 2.503582 3.719741 1.400148 22 C 5.972975 4.411732 3.775513 2.453607 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792387 24 C 5.538282 4.939196 3.764731 2.454094 2.420861 25 C 4.155604 3.756531 2.486784 3.720525 1.399737 26 C 3.866618 6.243174 5.749484 10.262254 6.751165 27 C 4.882603 7.241877 6.556930 10.503493 7.366942 28 C 6.138325 8.535596 7.910954 11.839778 8.748544 29 C 6.585649 8.991118 8.552285 12.884182 9.541134 30 C 5.873829 8.213046 7.955472 12.697148 9.080792 31 C 4.527288 6.847150 6.598109 11.453737 7.747836 32 H 6.805557 8.010008 7.106870 8.879603 7.184134 33 H 5.698559 7.610936 7.192389 11.229853 8.046740 34 H 2.457990 4.200513 3.180662 7.074632 3.776406 35 H 2.119983 4.266776 4.328938 9.790772 5.699073 36 H 3.489964 1.079757 2.208546 6.611138 2.939759 37 H 4.822920 2.753654 2.729097 4.584932 2.160949 38 H 6.859835 5.077511 4.648855 2.674879 3.403760 39 H 6.179779 5.875618 4.633397 2.675719 3.403881 40 H 3.777961 4.022724 2.686196 4.594123 2.150692 41 H 4.904752 7.145189 6.286109 9.746330 6.909137 42 H 7.650924 10.058972 9.630199 13.903070 10.613131 43 H 6.517115 8.771360 8.654345 13.588160 9.854696 44 H 3.358064 5.097029 4.952344 9.789578 6.060370 45 H 2.577491 3.928695 3.507306 8.031054 4.422313 46 H 2.771910 4.807061 4.203493 8.591529 5.103892 47 H 2.697661 4.501481 4.416765 9.467816 5.611434 48 H 3.440310 5.716739 5.412952 10.250673 6.539056 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007194 9.044284 9.000871 7.907685 6.705016 27 C 8.681521 9.584459 9.342072 8.136471 7.060622 28 C 10.064730 10.967878 10.702897 9.477258 8.425694 29 C 10.819723 11.822544 11.684540 10.514460 9.381445 30 C 10.294130 11.397380 11.421889 10.345908 9.123433 31 C 8.937384 10.064967 10.149449 9.123962 7.869191 32 H 7.940740 8.373412 8.098311 7.350608 6.863328 33 H 9.044914 10.002154 10.062755 9.176463 8.129749 34 H 5.095215 5.981319 5.821101 4.711790 3.530221 35 H 6.793314 8.061528 8.386157 7.534946 6.162567 36 H 2.942461 4.261708 5.272139 5.280898 4.280839 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242452 9.030478 8.656128 7.397789 6.423745 42 H 11.897788 12.889500 12.723567 11.533886 10.422744 43 H 11.020919 12.176334 12.284289 11.254739 9.999555 44 H 6.997735 8.150156 8.470746 7.718427 6.494133 45 H 5.340760 6.428818 6.725067 6.024374 4.851025 46 H 6.462641 7.449653 7.320058 6.160146 4.928734 47 H 6.816853 7.974120 8.116867 7.144094 5.827914 48 H 7.844603 8.946754 8.938873 7.825387 6.543247 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394849 2.378989 2.720685 2.393949 1.384266 32 H 5.566444 5.501282 6.282319 7.050996 7.102996 33 H 3.044361 3.530691 3.905638 3.892673 3.446249 34 H 3.196981 3.608850 4.993295 5.876875 5.635211 35 H 2.757779 4.039491 4.998062 5.054813 4.098671 36 H 7.296750 8.317013 9.605660 10.030728 9.208128 37 H 8.305074 9.120027 10.488726 11.129236 10.479337 38 H 10.015570 10.600517 11.984767 12.809249 12.338363 39 H 8.135293 8.179776 9.467708 10.597809 10.570803 40 H 5.900521 6.141388 7.484833 8.489601 8.322639 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750526 3.990066 4.925219 4.984124 4.055972 45 H 3.461277 4.469463 5.690259 6.121075 5.430039 46 H 3.332339 3.678560 4.771529 5.477297 5.249539 47 H 4.010725 4.743403 5.667709 5.991359 5.427280 48 H 2.669069 3.205872 3.957422 4.272397 3.877646 31 32 33 34 35 31 C 0.000000 32 H 6.408652 0.000000 33 H 2.985923 4.162234 0.000000 34 H 4.435170 5.011806 4.928207 0.000000 35 H 2.823044 7.125885 4.723246 3.494279 0.000000 36 H 7.844646 8.822992 8.540659 5.240511 5.211907 37 H 9.100584 8.398320 9.218000 5.625586 6.805888 38 H 10.991392 9.119272 10.834717 7.001996 8.928470 39 H 9.425145 7.399199 9.455110 4.997837 8.072671 40 H 7.126286 6.511839 7.555908 2.755380 5.623750 41 H 3.366939 5.159999 4.110263 3.168628 4.522098 42 H 3.386794 7.810735 4.654761 6.930187 6.062231 43 H 2.135497 7.896096 3.966684 6.556837 4.571293 44 H 2.819297 5.160293 2.701184 3.632105 2.565215 45 H 4.112940 4.601900 3.798865 2.537844 3.069249 46 H 4.259604 7.385588 6.174167 2.651964 3.061315 47 H 4.434032 8.584024 6.759031 3.894343 2.513394 48 H 3.078336 7.834924 5.639189 3.746452 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726983 2.457852 0.000000 39 H 6.291335 4.956958 4.302715 0.000000 40 H 4.746939 4.297682 4.956361 2.472531 0.000000 41 H 8.220924 8.792507 10.068844 7.338572 5.459789 42 H 11.094682 12.212319 13.880684 11.576544 9.511233 43 H 9.717306 11.122340 13.085495 11.532106 9.240385 44 H 5.987274 7.000776 8.946532 8.243097 6.076012 45 H 4.834369 5.445739 7.240985 6.599234 4.560206 46 H 5.817987 6.900189 8.476779 6.381376 4.041122 47 H 5.393498 7.007558 8.908226 7.555083 5.156895 48 H 6.714567 8.126168 9.937398 8.086628 5.700712 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472694 5.980986 4.535919 0.000000 45 H 4.538780 7.176202 6.086173 1.772237 0.000000 46 H 3.518009 6.437411 6.084129 4.762097 4.409461 47 H 4.912104 6.911091 6.007961 4.909446 4.851865 48 H 3.563570 5.173859 4.576160 4.425141 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729803 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122983074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698438212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000005 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2847 2398. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000260 0.000001665 0.000001235 2 9 0.000000284 0.000001648 0.000001347 3 9 -0.000001392 -0.000000152 -0.000000439 4 8 -0.000000230 -0.000000171 -0.000000371 5 7 0.000001339 -0.000000215 0.000000304 6 7 0.000001695 -0.000001174 -0.000000296 7 7 0.000001654 -0.000001264 -0.000000126 8 7 -0.000000044 0.000000214 0.000000048 9 7 -0.000000537 -0.000002913 -0.000002089 10 6 0.000001899 -0.000001412 -0.000000216 11 6 0.000001690 -0.000000151 -0.000000031 12 6 0.000000825 0.000000198 0.000000456 13 6 -0.000000207 0.000000365 0.000000345 14 6 -0.000000485 0.000001292 0.000000284 15 6 -0.000001452 0.000001209 0.000000390 16 6 -0.000000539 0.000000828 0.000000414 17 6 0.000000101 0.000000932 0.000000690 18 6 0.000000006 0.000000382 0.000000149 19 6 0.000000220 -0.000002531 -0.000001446 20 6 -0.000000103 -0.000000376 -0.000000352 21 6 0.000000459 -0.000000711 -0.000000161 22 6 0.000000251 -0.000001091 -0.000000631 23 6 -0.000000027 -0.000001934 -0.000001124 24 6 -0.000000719 -0.000001806 -0.000001235 25 6 -0.000000578 -0.000000838 -0.000000667 26 6 -0.000000505 0.000000604 0.000000329 27 6 -0.000000778 0.000000210 -0.000000120 28 6 -0.000000907 0.000000507 -0.000000557 29 6 -0.000000676 0.000000687 0.000000585 30 6 -0.000000171 0.000001341 0.000000718 31 6 0.000000343 0.000001200 0.000000654 32 1 0.000001932 -0.000002218 -0.000000706 33 1 0.000001597 0.000000030 0.000000612 34 1 -0.000000420 -0.000000435 -0.000000147 35 1 -0.000000133 0.000001590 0.000000907 36 1 0.000000258 0.000001076 0.000000746 37 1 0.000000813 -0.000000024 0.000000230 38 1 0.000000723 -0.000001226 -0.000000574 39 1 -0.000000901 -0.000002139 -0.000001593 40 1 -0.000000885 -0.000000970 -0.000000876 41 1 -0.000000914 -0.000000369 -0.000000481 42 1 -0.000000780 0.000001006 0.000000384 43 1 -0.000000019 0.000001918 0.000001182 44 1 0.000001161 0.000000956 0.000000865 45 1 0.000001033 0.000000069 0.000000440 46 1 -0.000001795 0.000000845 -0.000000077 47 1 -0.000001756 0.000001793 0.000000581 48 1 -0.000001591 0.000001555 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002913 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000106 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 1.68D-10 DEPred=-1.14D-11 R=-1.48D+01 Trust test=-1.48D+01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00020 0.00138 0.00237 0.00421 0.00648 Eigenvalues --- 0.00677 0.00879 0.01080 0.01179 0.01295 Eigenvalues --- 0.01545 0.01728 0.01775 0.01904 0.01980 Eigenvalues --- 0.02030 0.02091 0.02098 0.02134 0.02169 Eigenvalues --- 0.02188 0.02204 0.02224 0.02331 0.02371 Eigenvalues --- 0.02423 0.02498 0.02574 0.02629 0.03121 Eigenvalues --- 0.03195 0.03626 0.03944 0.04241 0.04469 Eigenvalues --- 0.04603 0.04920 0.05203 0.05298 0.05457 Eigenvalues --- 0.05579 0.05825 0.06428 0.06676 0.07394 Eigenvalues --- 0.08291 0.08808 0.09001 0.09208 0.10212 Eigenvalues --- 0.10841 0.12758 0.12988 0.13635 0.14139 Eigenvalues --- 0.14511 0.15100 0.15385 0.15480 0.15687 Eigenvalues --- 0.15865 0.15893 0.15992 0.16301 0.17341 Eigenvalues --- 0.17804 0.18473 0.18688 0.19007 0.19930 Eigenvalues --- 0.20971 0.21568 0.21973 0.22121 0.22355 Eigenvalues --- 0.22587 0.22718 0.23274 0.23730 0.24049 Eigenvalues --- 0.24493 0.24884 0.26174 0.26735 0.27146 Eigenvalues --- 0.27485 0.28113 0.30074 0.30468 0.30999 Eigenvalues --- 0.31341 0.32130 0.33008 0.34019 0.34172 Eigenvalues --- 0.34329 0.34532 0.34639 0.34692 0.35101 Eigenvalues --- 0.35177 0.35349 0.35485 0.35526 0.35597 Eigenvalues --- 0.35693 0.35889 0.36053 0.36281 0.37055 Eigenvalues --- 0.37328 0.37539 0.39267 0.40173 0.41168 Eigenvalues --- 0.41882 0.42542 0.43103 0.43953 0.44182 Eigenvalues --- 0.44495 0.44948 0.46223 0.46574 0.47216 Eigenvalues --- 0.47796 0.48168 0.48415 0.49597 0.50968 Eigenvalues --- 0.51497 0.52120 0.53713 0.54112 0.59610 Eigenvalues --- 0.61229 0.63896 1.23823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-7.19261179D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.09949 0.26016 0.55530 0.09698 -0.01193 Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00001 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78808 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00001 0.00000 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 -0.00001 -0.00001 2.14432 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95456 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A18 1.93092 0.00000 0.00000 -0.00001 -0.00001 1.93091 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00000 0.00001 0.00001 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 -0.00001 -0.00001 1.92740 A27 1.94381 0.00000 0.00000 -0.00001 -0.00001 1.94380 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91494 0.00000 0.00000 0.00001 0.00001 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 -0.00001 -0.00001 1.98466 A40 2.14566 0.00000 0.00000 0.00000 0.00001 2.14566 A41 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92597 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11349 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00001 0.00001 3.14121 A85 3.14225 0.00000 0.00000 0.00001 0.00001 3.14226 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12786 0.00000 0.00000 0.00001 0.00001 3.12788 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 -0.00001 -0.00001 -3.11272 D5 1.25627 0.00000 0.00000 0.00000 0.00000 1.25627 D6 -0.85777 0.00000 0.00000 -0.00001 0.00000 -0.85778 D7 -2.95838 0.00000 0.00000 0.00000 0.00001 -2.95837 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08614 0.00000 0.00000 0.00001 0.00001 3.08616 D10 -0.00647 0.00000 0.00000 -0.00001 -0.00001 -0.00648 D11 -3.14113 0.00000 0.00000 -0.00001 -0.00001 -3.14114 D12 -3.08076 0.00000 0.00000 -0.00002 -0.00002 -3.08078 D13 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0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D71 3.10412 0.00000 0.00000 0.00001 0.00001 3.10413 D72 -0.02657 0.00000 0.00000 0.00000 0.00000 -0.02657 D73 2.83220 0.00000 0.00000 -0.00001 -0.00001 2.83218 D74 -0.30738 0.00000 0.00000 0.00000 -0.00001 -0.30739 D75 -0.32080 0.00000 -0.00001 0.00000 -0.00001 -0.32080 D76 2.82281 0.00000 -0.00001 0.00001 0.00000 2.82281 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02834 0.00000 0.00000 0.00000 -0.00001 -0.02835 D79 -0.01149 0.00000 0.00000 -0.00001 -0.00001 -0.01150 D80 3.11125 0.00000 0.00000 -0.00001 -0.00001 3.11124 D81 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00001 -0.00036 D83 0.00783 0.00000 0.00000 0.00001 0.00001 0.00784 D84 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D87 -3.11572 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00001 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 -0.00001 0.00000 -3.14058 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D115 -0.00092 0.00000 0.00000 -0.00002 -0.00001 -0.00094 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00001 0.00001 0.00064 D118 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00031 D121 3.13188 0.00000 0.00000 -0.00001 -0.00001 3.13187 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 -0.00001 -0.00001 -0.00871 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.792914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992631 7.927613 6.675672 2 9 0 -2.010673 10.811552 2.836301 3 9 0 2.407103 9.474619 -0.004239 4 8 0 1.072929 8.393776 4.466346 5 7 0 1.118818 11.166246 5.086181 6 7 0 2.148040 10.902785 5.922797 7 7 0 2.708309 12.540798 4.467727 8 7 0 -0.510854 7.358508 6.485678 9 7 0 3.788343 4.283114 11.980816 10 6 0 3.072205 11.751578 5.513109 11 6 0 1.473278 12.138035 4.227320 12 6 0 -0.104752 10.395515 5.143736 13 6 0 -0.064909 9.168868 4.191177 14 6 0 -1.364986 8.318320 4.370688 15 6 0 -1.372391 7.102768 3.432525 16 6 0 -1.498528 7.858743 5.799075 17 6 0 -2.208940 7.236689 8.039744 18 6 0 -0.890539 7.008250 7.764938 19 6 0 2.997314 4.745888 11.270071 20 6 0 0.110080 6.430797 8.681513 21 6 0 -0.108078 6.400868 10.064236 22 6 0 0.832882 5.846145 10.916737 23 6 0 2.017500 5.318148 10.390662 24 6 0 2.251331 5.350704 9.011690 25 6 0 1.300998 5.904249 8.167972 26 6 0 0.060034 9.653239 2.749261 27 6 0 1.185268 9.327905 1.994003 28 6 0 1.309261 9.803232 0.698661 29 6 0 0.347701 10.603658 0.104563 30 6 0 -0.780544 10.934511 0.846716 31 6 0 -0.902825 10.458359 2.140750 32 1 0 4.040934 11.807710 5.989018 33 1 0 0.809270 12.516236 3.463432 34 1 0 0.910299 7.951723 5.318806 35 1 0 -2.220219 8.955195 4.134354 36 1 0 -2.757284 7.023202 8.945071 37 1 0 -1.011146 6.828718 10.485458 38 1 0 0.658492 5.828396 11.986348 39 1 0 3.170269 4.942130 8.607167 40 1 0 1.476049 5.926014 7.098858 41 1 0 1.959690 8.708886 2.426457 42 1 0 0.479536 10.958148 -0.910423 43 1 0 -1.564782 11.557542 0.433716 44 1 0 -0.944799 11.045844 4.897843 45 1 0 -0.212222 10.060353 6.175722 46 1 0 -0.491992 6.482626 3.613511 47 1 0 -2.267946 6.499869 3.599329 48 1 0 -1.364256 7.424929 2.388865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901236 0.000000 3 F 8.727633 5.419668 0.000000 4 O 4.650506 4.243971 4.788985 0.000000 5 N 5.469848 3.870591 5.516670 2.841283 0.000000 6 N 5.987066 5.179737 6.102174 3.093903 1.352271 7 N 7.658800 5.283998 5.430530 4.457832 2.190517 8 N 2.553272 5.243178 7.423706 2.767281 4.371874 9 N 9.349253 12.644020 13.133967 8.985448 10.101478 10 C 7.263367 5.821047 6.005666 4.045696 2.083411 11 C 6.608057 3.978995 5.086443 3.773180 1.344492 12 C 4.096000 3.021568 5.801647 2.419246 1.447225 13 C 4.035466 2.884457 4.879124 1.403981 2.488324 14 C 2.848655 2.997909 5.891152 2.440957 3.846022 15 C 3.718004 3.810245 5.632193 2.952131 5.045052 16 C 1.733640 4.214191 7.179378 2.945304 4.277650 17 C 1.718209 6.316231 9.540538 4.987854 5.936239 18 C 2.539788 6.325446 8.793038 4.081126 5.338743 19 C 8.192150 11.532592 12.240070 7.956193 9.109898 20 C 3.986310 7.606254 9.485961 4.748473 6.030625 21 C 4.704675 8.678539 10.823505 6.058286 6.999652 22 C 6.078955 9.901238 11.615150 6.939422 7.898140 23 C 6.761056 10.172120 11.201875 6.741603 7.946407 24 C 6.292581 9.280138 9.915539 5.595450 7.107231 25 C 4.975562 7.967152 8.986437 4.466743 6.100757 26 C 5.264338 2.374256 3.622486 2.358089 2.978491 27 C 6.429128 3.622805 2.346780 2.645316 3.597982 28 C 7.599269 4.075314 1.344363 4.029625 4.598305 29 C 7.842099 3.614906 2.351107 4.943146 5.072243 30 C 6.921813 2.342388 3.607839 4.795041 4.651272 31 C 5.597989 1.354940 4.065015 3.684359 3.641937 32 H 8.062114 6.895934 6.635649 4.773105 3.124957 33 H 6.769668 3.354299 4.881521 4.250886 2.133450 34 H 4.132134 4.782627 5.735368 0.973934 3.229667 35 H 2.847954 2.274843 6.229756 3.357116 4.116295 36 H 2.454286 7.226762 10.619345 6.050452 6.861487 37 H 4.432643 8.681683 11.345438 6.559152 7.245901 38 H 6.777956 10.755447 12.654120 7.956340 8.735951 39 H 7.115134 9.726005 9.761260 5.784383 7.439450 40 H 4.914732 7.361732 7.994589 3.630768 5.624812 41 H 6.572039 4.511425 2.587433 2.246506 3.717501 42 H 8.876312 4.501174 2.595678 5.986465 6.034172 43 H 7.360513 2.554943 4.506245 5.764464 5.385188 44 H 4.132512 2.332581 6.142833 3.360191 2.075688 45 H 3.539662 3.866582 6.737645 2.711283 2.044936 46 H 4.209277 4.652961 5.517689 2.613197 5.167180 47 H 3.468070 4.386230 6.609911 3.937010 5.954491 48 H 4.613134 3.476675 4.914400 3.345813 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466368 6.425828 0.000000 9 N 9.121964 11.216163 7.624807 0.000000 10 C 1.319991 1.359452 5.751805 9.905658 0.000000 11 C 2.203585 1.321104 5.646311 11.277234 2.087862 12 C 2.437074 3.601741 3.345017 9.963097 3.473960 13 C 3.301835 4.374601 2.956519 9.969785 4.273099 14 C 4.629238 5.867748 2.474664 10.037616 5.725473 15 C 5.747610 6.877204 3.182671 10.375785 6.759785 16 C 4.751732 6.433631 1.302750 8.885384 6.010619 17 C 6.074949 8.066736 2.305095 7.760352 7.393146 18 C 5.271987 7.377831 1.379619 6.862356 6.578240 19 C 8.198901 10.349687 6.482549 1.159761 9.067961 20 C 5.635820 7.863771 2.463311 5.387723 6.864669 21 C 6.519880 8.772211 3.726309 4.831175 7.710840 22 C 7.227633 9.482897 4.871053 3.508572 8.311914 23 C 7.153112 9.366164 5.079817 2.595336 8.141987 24 C 6.354331 8.517856 4.247550 3.509682 7.340647 25 C 5.544696 7.727621 2.868413 4.832467 6.661587 26 C 3.999058 4.278375 4.421822 11.311947 4.595112 27 C 4.340806 4.331471 5.189460 11.487487 4.671062 28 C 5.404088 4.863894 6.540570 12.802522 5.484791 29 C 6.097750 5.325617 7.210183 13.886421 6.163847 30 C 5.860393 5.278634 6.682695 13.750781 6.106266 31 C 4.879464 4.774062 5.351739 12.528671 5.370854 32 H 2.099125 2.151193 6.384422 9.622110 1.080776 33 H 3.231719 2.148386 6.121998 12.214950 3.147499 34 H 3.256620 5.001678 1.932141 8.131680 4.376127 35 H 5.106204 6.103940 3.316634 10.931520 6.142514 36 H 6.946042 8.964551 3.347759 7.718099 8.253414 37 H 6.884500 9.092595 4.065613 5.634828 8.101392 38 H 8.045795 10.285317 5.828034 3.490543 9.100161 39 H 6.616661 8.665340 4.887767 3.492539 7.480067 40 H 5.157804 7.224727 2.525037 5.646179 6.244959 41 H 4.131957 4.405765 4.940079 10.687245 4.474716 42 H 7.034192 6.032968 8.284961 14.889201 6.972318 43 H 6.659111 5.958133 7.441027 14.659767 6.880372 44 H 3.261388 3.970527 4.038066 10.876841 4.124674 45 H 2.518828 4.195159 2.735913 9.114830 3.753233 46 H 5.642727 6.904568 3.002810 9.652508 6.638812 47 H 6.654705 7.874646 3.486494 10.575536 7.730473 48 H 6.076214 6.861456 4.185281 11.332511 6.939955 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344140 1.553582 0.000000 14 C 4.760936 2.549614 1.563923 0.000000 15 C 5.838102 3.921395 2.560045 1.535504 0.000000 16 C 5.441910 2.967709 2.521315 1.506431 2.487563 17 C 7.219176 4.774166 4.810577 3.917162 4.684466 18 C 6.664613 4.354507 4.256959 3.669103 4.360151 19 C 10.323122 8.892305 8.891046 8.910298 9.277733 20 C 7.366865 5.317989 5.262202 4.931711 5.495557 21 C 8.335788 6.337866 6.492804 6.137828 6.787543 22 C 9.205774 7.409687 7.555109 7.334373 7.902896 23 C 9.208355 7.603542 7.589340 7.528767 7.943041 24 C 8.340469 6.779551 6.571201 6.589643 6.879547 25 C 7.376890 5.594070 5.323377 5.230161 5.568476 26 C 3.218094 2.512297 1.526220 2.538053 3.003929 27 C 3.601039 3.567178 2.532945 3.629282 3.682689 28 C 4.234341 4.702013 3.806368 4.779157 4.685912 29 C 4.540745 5.063724 4.350780 5.133799 5.127404 30 C 4.237530 4.383102 3.849032 4.427686 4.660359 31 C 3.580635 3.107860 2.563033 3.125057 3.626178 32 H 3.131382 4.460438 5.201314 6.634667 7.614212 33 H 1.080494 2.855926 3.535347 4.813835 5.836629 34 H 4.362739 2.651999 1.924583 2.492036 3.080496 35 H 4.876580 2.751104 2.166621 1.092193 2.154730 36 H 8.143484 5.732239 5.869605 4.953867 5.684402 37 H 8.574701 6.486724 6.781566 6.303533 7.067494 38 H 10.033839 8.262110 8.511565 8.263925 8.883490 39 H 8.593246 7.242964 6.916116 7.065052 7.216720 40 H 6.843606 5.128146 4.620094 4.608419 4.789610 41 H 3.903686 3.806605 2.724853 3.871181 3.833347 42 H 5.364332 6.108255 5.433624 6.185554 6.095472 43 H 4.894712 5.066190 4.698286 5.102178 5.373535 44 H 2.736709 1.090445 2.190119 2.809597 4.228220 45 H 3.309674 1.090357 2.180565 2.760741 4.197432 46 H 6.018529 4.219271 2.780646 2.169150 1.091987 47 H 6.795589 4.716000 3.511013 2.171888 1.092396 48 H 5.800421 4.242646 2.824528 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431509 0.000000 18 C 2.226568 1.365974 0.000000 19 C 7.735260 6.613938 5.702599 0.000000 20 C 3.596540 2.537554 1.474720 4.227963 0.000000 21 C 4.717027 3.034928 2.503583 3.719738 1.400147 22 C 5.972979 4.411732 3.775514 2.453605 2.420844 23 C 6.316624 5.202923 4.267032 1.435575 2.792388 24 C 5.538285 4.939194 3.764730 2.454094 2.420863 25 C 4.155607 3.756528 2.486783 3.720524 1.399737 26 C 3.866613 6.243170 5.749484 10.262256 6.751166 27 C 4.882599 7.241880 6.556940 10.503515 7.366957 28 C 6.138318 8.535596 7.910962 11.839804 8.748559 29 C 6.585635 8.991107 8.552283 12.884195 9.541138 30 C 5.873816 8.213030 7.955464 12.697149 9.080787 31 C 4.527274 6.847133 6.598097 11.453729 7.747826 32 H 6.805591 8.010034 7.106908 8.879639 7.184173 33 H 5.698544 7.610904 7.192372 11.229847 8.046726 34 H 2.457997 4.200528 3.180679 7.074642 3.776422 35 H 2.119986 4.266786 4.328947 9.790780 5.699082 36 H 3.489969 1.079756 2.208546 6.611140 2.939758 37 H 4.822932 2.753664 2.729104 4.584926 2.160950 38 H 6.859838 5.077512 4.648855 2.674876 3.403759 39 H 6.179780 5.875616 4.633396 2.675721 3.403883 40 H 3.777961 4.022721 2.686193 4.594122 2.150692 41 H 4.904750 7.145197 6.286123 9.746360 6.909159 42 H 7.650909 10.058959 9.630196 13.903086 10.613135 43 H 6.517099 8.771339 8.654333 13.588154 9.854686 44 H 3.358042 5.096986 4.952307 9.789535 6.060329 45 H 2.577505 3.928682 3.507286 8.031005 4.422278 46 H 2.771914 4.807085 4.203506 8.591532 5.103902 47 H 2.697670 4.501519 4.416786 9.467824 5.611450 48 H 3.440313 5.716761 5.412965 10.250677 6.539066 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788818 2.426245 1.399035 0.000000 25 C 2.414113 2.788945 2.407745 1.386147 0.000000 26 C 8.007186 9.044275 9.000871 7.907693 6.705024 27 C 8.681529 9.584467 9.342089 8.136495 7.060645 28 C 10.064737 10.967887 10.702918 9.477286 8.425720 29 C 10.819717 11.822539 11.684549 10.514478 9.381460 30 C 10.294115 11.397365 11.421886 10.345915 9.123439 31 C 8.937364 10.064946 10.149439 9.123960 7.869191 32 H 7.940759 8.373427 8.098343 7.350657 6.863377 33 H 9.044881 10.002121 10.062743 9.176468 8.129752 34 H 5.095228 5.981328 5.821111 4.711800 3.530233 35 H 6.793322 8.061534 8.386165 7.534953 6.162574 36 H 2.942469 4.261715 5.272144 5.280900 4.280840 37 H 1.084442 2.133516 3.385780 3.873019 3.401675 38 H 2.147060 1.083879 2.157190 3.407919 3.872797 39 H 3.872793 3.408040 2.156645 1.083983 2.147729 40 H 3.395351 3.872498 3.390965 2.142655 1.083569 41 H 8.242468 9.030495 8.656154 7.397820 6.423773 42 H 11.897782 12.889497 12.723578 11.533907 10.422761 43 H 11.020898 12.176312 12.284280 11.254741 9.999557 44 H 6.997680 8.150098 8.470701 7.718394 6.494101 45 H 5.340713 6.428765 6.725019 6.024334 4.850989 46 H 6.462656 7.449665 7.320063 6.160146 4.928737 47 H 6.816880 7.974142 8.116878 7.144095 5.827918 48 H 7.844616 8.946763 8.938879 7.825387 6.543251 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824974 2.428796 1.385003 0.000000 30 C 2.442930 2.786013 2.380966 1.390393 0.000000 31 C 1.394848 2.378990 2.720687 2.393948 1.384268 32 H 5.566448 5.501309 6.282344 7.050995 7.102985 33 H 3.044364 3.530730 3.905682 3.892687 3.446239 34 H 3.196978 3.608850 4.993295 5.876870 5.635207 35 H 2.757771 4.039475 4.998038 5.054786 4.098648 36 H 7.296741 8.317014 9.605656 10.030712 9.208104 37 H 8.305064 9.120031 10.488728 11.129224 10.479315 38 H 10.015555 10.600519 11.984769 12.809236 12.338339 39 H 8.135304 8.179804 9.467742 10.597833 10.570816 40 H 5.900534 6.141414 7.484862 8.489623 8.322652 41 H 2.145856 1.081633 2.146143 3.402919 3.867540 42 H 3.907948 3.404620 2.147423 1.083162 2.162383 43 H 3.410007 3.868921 3.377562 2.162366 1.083405 44 H 2.750535 3.990086 4.925242 4.984137 4.055983 45 H 3.461285 4.469477 5.690274 6.121084 5.430050 46 H 3.332333 3.678535 4.771508 5.477290 5.249543 47 H 4.010716 4.743369 5.667671 5.991334 5.427273 48 H 2.669055 3.205825 3.957374 4.272371 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408640 0.000000 33 H 2.985903 4.162240 0.000000 34 H 4.435164 5.011856 4.928225 0.000000 35 H 2.823028 7.125915 4.723236 3.494284 0.000000 36 H 7.844622 8.823011 8.540615 5.240526 5.211913 37 H 9.100559 8.398324 9.217951 5.625600 6.805901 38 H 10.991363 9.119270 10.834668 7.002002 8.928474 39 H 9.425148 7.399253 9.455126 4.997843 8.072677 40 H 7.126291 6.511892 7.555922 2.755387 5.623755 41 H 3.366938 5.160052 4.110316 3.168628 4.522081 42 H 3.386793 7.810736 4.654779 6.930183 6.062200 43 H 2.135499 7.896076 3.966661 6.556833 4.571272 44 H 2.819301 5.160294 2.701175 3.632104 2.565234 45 H 4.112947 4.601896 3.798858 2.537849 3.069301 46 H 4.259608 7.385592 6.174161 2.651923 3.061314 47 H 4.434033 8.584041 6.759024 3.894319 2.513395 48 H 3.078340 7.834919 5.639178 3.746420 2.474089 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726991 2.457845 0.000000 39 H 6.291337 4.956957 4.302715 0.000000 40 H 4.746939 4.297682 4.956358 2.472530 0.000000 41 H 8.220930 8.792519 10.068855 7.338605 5.459819 42 H 11.094663 12.212306 13.880672 11.576572 9.511256 43 H 9.717276 11.122311 13.085464 11.532115 9.240394 44 H 5.987220 7.000714 8.946463 8.243070 6.075989 45 H 4.834348 5.445693 7.240924 6.599195 4.560176 46 H 5.818015 6.900214 8.476793 6.381370 4.041119 47 H 5.393541 7.007600 8.908254 7.555076 5.156889 48 H 6.714592 8.126190 9.937409 8.086624 5.700712 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950531 2.518972 0.000000 44 H 4.472715 5.981001 4.535928 0.000000 45 H 4.538794 7.176211 6.086183 1.772241 0.000000 46 H 3.517964 6.437402 6.084139 4.762090 4.409458 47 H 4.912055 6.911061 6.007961 4.909455 4.851891 48 H 3.563506 5.173829 4.576168 4.425149 4.755305 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774412 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5114574396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4690029947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000018 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3641 3617. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2210 1158. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000001232 0.000002404 0.000000304 2 9 0.000001160 0.000000990 -0.000000004 3 9 0.000000818 -0.000001144 -0.000001795 4 8 0.000002612 -0.000000351 -0.000000806 5 7 0.000003109 0.000000406 -0.000000955 6 7 -0.000000155 -0.000003469 0.000000789 7 7 0.000005325 -0.000002205 -0.000001558 8 7 0.000001065 -0.000000801 -0.000000134 9 7 0.000001646 -0.000003763 0.000000410 10 6 0.000000186 0.000001878 -0.000002605 11 6 -0.000000083 -0.000001642 0.000002960 12 6 0.000000676 -0.000002061 0.000000332 13 6 -0.000002744 0.000001728 0.000001616 14 6 0.000000226 0.000001917 0.000000272 15 6 -0.000002814 0.000001401 0.000000530 16 6 -0.000000831 -0.000000016 0.000003755 17 6 -0.000000984 0.000001736 -0.000001282 18 6 0.000001350 0.000001612 -0.000001609 19 6 -0.000000983 -0.000002196 -0.000004075 20 6 0.000001718 -0.000000332 -0.000001142 21 6 -0.000001333 0.000000397 0.000000222 22 6 0.000000822 -0.000001331 0.000000160 23 6 -0.000000591 -0.000001806 -0.000001137 24 6 0.000000223 -0.000001515 -0.000001269 25 6 -0.000000733 -0.000000962 -0.000001142 26 6 -0.000000622 0.000000775 -0.000000749 27 6 -0.000001189 -0.000000167 0.000000588 28 6 -0.000002746 0.000001979 0.000002069 29 6 -0.000000395 -0.000000586 -0.000001170 30 6 -0.000001359 0.000001283 0.000003109 31 6 0.000000144 0.000002987 0.000000497 32 1 0.000001549 -0.000002054 -0.000000508 33 1 0.000002078 0.000000984 0.000000764 34 1 -0.000000850 -0.000000718 0.000001462 35 1 0.000000648 0.000001565 0.000001588 36 1 -0.000000090 0.000000504 0.000001787 37 1 0.000000605 -0.000000351 -0.000000323 38 1 0.000000521 -0.000001574 -0.000000448 39 1 -0.000001407 -0.000002064 -0.000001439 40 1 -0.000001075 -0.000001289 -0.000000859 41 1 -0.000000868 -0.000000029 -0.000000734 42 1 -0.000000670 0.000001389 0.000000143 43 1 -0.000000081 0.000002151 0.000001277 44 1 0.000001219 0.000001102 0.000001191 45 1 0.000000529 -0.000000236 -0.000001252 46 1 -0.000001048 0.000000344 -0.000000153 47 1 -0.000001772 0.000001999 0.000000550 48 1 -0.000001573 0.000001133 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005325 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002994 RMS 0.000000738 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 3.66D-10 DEPred=-1.79D-11 R=-2.04D+01 Trust test=-2.04D+01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00179 0.00210 0.00310 0.00452 0.00630 Eigenvalues --- 0.00687 0.00780 0.00880 0.01124 0.01346 Eigenvalues --- 0.01623 0.01722 0.01859 0.01898 0.01948 Eigenvalues --- 0.02019 0.02045 0.02098 0.02154 0.02170 Eigenvalues --- 0.02178 0.02190 0.02225 0.02259 0.02347 Eigenvalues --- 0.02364 0.02419 0.02513 0.02623 0.02693 Eigenvalues --- 0.03235 0.03285 0.03773 0.04094 0.04521 Eigenvalues --- 0.04794 0.04971 0.05038 0.05125 0.05287 Eigenvalues --- 0.05350 0.05652 0.05840 0.06715 0.07390 Eigenvalues --- 0.07816 0.08358 0.08541 0.09014 0.10916 Eigenvalues --- 0.12046 0.12695 0.13339 0.13528 0.13886 Eigenvalues --- 0.14528 0.15099 0.15250 0.15534 0.15694 Eigenvalues --- 0.15843 0.15869 0.15942 0.16110 0.17004 Eigenvalues --- 0.17576 0.18050 0.18447 0.19264 0.20279 Eigenvalues --- 0.20463 0.21405 0.21932 0.21956 0.22153 Eigenvalues --- 0.22643 0.22756 0.22879 0.23329 0.23604 Eigenvalues --- 0.24206 0.24890 0.26405 0.27013 0.27575 Eigenvalues --- 0.27837 0.28964 0.29469 0.29992 0.31462 Eigenvalues --- 0.31750 0.32418 0.33576 0.33932 0.34185 Eigenvalues --- 0.34437 0.34583 0.34814 0.34873 0.35156 Eigenvalues --- 0.35342 0.35447 0.35538 0.35559 0.35591 Eigenvalues --- 0.35755 0.35931 0.36153 0.36324 0.37013 Eigenvalues --- 0.37332 0.37829 0.39225 0.39973 0.40784 Eigenvalues --- 0.41264 0.42154 0.42923 0.43966 0.44279 Eigenvalues --- 0.44640 0.44947 0.45647 0.46351 0.47517 Eigenvalues --- 0.47845 0.48218 0.48671 0.49385 0.50470 Eigenvalues --- 0.50842 0.51328 0.52314 0.53209 0.58441 Eigenvalues --- 0.60052 0.64961 1.28060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-2.81067003D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00809 0.08977 0.31072 0.44029 0.15114 Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65314 0.00000 0.00001 0.00000 0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 -0.00001 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00001 0.00000 -0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000026 0.000004 NO Predicted change in Energy=-3.574457D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992632 7.927617 6.675685 2 9 0 -2.010693 10.811521 2.836259 3 9 0 2.407147 9.474632 -0.004201 4 8 0 1.072929 8.393802 4.466369 5 7 0 1.118804 11.166262 5.086172 6 7 0 2.148015 10.902801 5.922800 7 7 0 2.708326 12.540773 4.467695 8 7 0 -0.510847 7.358525 6.485688 9 7 0 3.788353 4.283108 11.980812 10 6 0 3.072195 11.751576 5.513099 11 6 0 1.473284 12.138030 4.227297 12 6 0 -0.104771 10.395539 5.143721 13 6 0 -0.064918 9.168882 4.191183 14 6 0 -1.364990 8.318337 4.370706 15 6 0 -1.372417 7.102780 3.432549 16 6 0 -1.498526 7.858760 5.799094 17 6 0 -2.208937 7.236683 8.039750 18 6 0 -0.890531 7.008257 7.764943 19 6 0 2.997325 4.745870 11.270056 20 6 0 0.110090 6.430798 8.681512 21 6 0 -0.108075 6.400849 10.064235 22 6 0 0.832884 5.846116 10.916732 23 6 0 2.017506 5.318130 10.390651 24 6 0 2.251340 5.350702 9.011680 25 6 0 1.301007 5.904253 8.167966 26 6 0 0.060031 9.653238 2.749261 27 6 0 1.185282 9.327919 1.994023 28 6 0 1.309287 9.803238 0.698679 29 6 0 0.347720 10.603637 0.104555 30 6 0 -0.780537 10.934486 0.846696 31 6 0 -0.902827 10.458344 2.140731 32 1 0 4.040919 11.807704 5.989019 33 1 0 0.809289 12.516239 3.463403 34 1 0 0.910294 7.951760 5.318836 35 1 0 -2.220220 8.955217 4.134382 36 1 0 -2.757278 7.023175 8.945074 37 1 0 -1.011149 6.828688 10.485455 38 1 0 0.658489 5.828346 11.986341 39 1 0 3.170277 4.942131 8.607155 40 1 0 1.476055 5.926020 7.098851 41 1 0 1.959711 8.708920 2.426492 42 1 0 0.479566 10.958124 -0.910430 43 1 0 -1.564777 11.557506 0.433683 44 1 0 -0.944811 11.045871 4.897812 45 1 0 -0.212260 10.060385 6.175705 46 1 0 -0.492021 6.482630 3.613529 47 1 0 -2.267977 6.499892 3.599368 48 1 0 -1.364291 7.424933 2.388888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901255 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650504 4.243978 4.788980 0.000000 5 N 5.469853 3.870620 5.516642 2.841267 0.000000 6 N 5.987054 5.179761 6.102144 3.093878 1.352270 7 N 7.658809 5.284036 5.430450 4.457791 2.190518 8 N 2.553277 5.243191 7.423696 2.767271 4.371873 9 N 9.349255 12.644048 13.133933 8.985443 10.101503 10 C 7.263360 5.821076 6.005611 4.045659 2.083409 11 C 6.608070 3.979033 5.086390 3.773153 1.344490 12 C 4.096009 3.021582 5.801629 2.419242 1.447226 13 C 4.035468 2.884462 4.879123 1.403985 2.488319 14 C 2.848650 2.997903 5.891167 2.440962 3.846011 15 C 3.717981 3.810212 5.632233 2.952158 5.045051 16 C 1.733639 4.214203 7.179385 2.945302 4.277646 17 C 1.718209 6.316255 9.540534 4.987846 5.936251 18 C 2.539791 6.325465 8.793025 4.081115 5.338750 19 C 8.192151 11.532619 12.240032 7.956184 9.109923 20 C 3.986314 7.606277 9.485938 4.748460 6.030639 21 C 4.704674 8.678572 10.823488 6.058277 6.999679 22 C 6.078955 9.901273 11.615128 6.939416 7.898173 23 C 6.761056 10.172147 11.201843 6.741595 7.946434 24 C 6.292583 9.280156 9.915503 5.595441 7.107250 25 C 4.975564 7.967166 8.986405 4.466732 6.100771 26 C 5.264345 2.374255 3.622486 2.358093 2.978489 27 C 6.429134 3.622802 2.346781 2.645315 3.597959 28 C 7.599280 4.075309 1.344366 4.029623 4.598284 29 C 7.842116 3.614904 2.351110 4.943149 5.072240 30 C 6.921831 2.342384 3.607843 4.795044 4.651276 31 C 5.598006 1.354939 4.065016 3.684365 3.641945 32 H 8.062098 6.895961 6.635595 4.773066 3.124954 33 H 6.769698 3.354351 4.881475 4.250875 2.133452 34 H 4.132125 4.782634 5.735367 0.973936 3.229649 35 H 2.847948 2.274838 6.229782 3.357117 4.116274 36 H 2.454289 7.226796 10.619344 6.050446 6.861510 37 H 4.432636 8.681719 11.345424 6.559142 7.245930 38 H 6.777956 10.755490 12.654103 7.956337 8.735993 39 H 7.115136 9.726018 9.761219 5.784376 7.439468 40 H 4.914735 7.361740 7.994557 3.630760 5.624824 41 H 6.572045 4.511424 2.587428 2.246504 3.717466 42 H 8.876332 4.501173 2.595683 5.986468 6.034168 43 H 7.360534 2.554938 4.506250 5.764467 5.385196 44 H 4.132543 2.332601 6.142813 3.360191 2.075688 45 H 3.539653 3.866584 6.737629 2.711280 2.044941 46 H 4.209257 4.652935 5.517719 2.613232 5.167189 47 H 3.468032 4.386191 6.609960 3.937034 5.954484 48 H 4.613113 3.476630 4.914458 3.345845 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466350 6.425812 0.000000 9 N 9.121981 11.216167 7.624808 0.000000 10 C 1.319993 1.359449 5.751784 9.905665 0.000000 11 C 2.203585 1.321106 5.646306 11.277249 2.087858 12 C 2.437073 3.601743 3.345030 9.963134 3.473959 13 C 3.301825 4.374584 2.956518 9.969795 4.273084 14 C 4.629218 5.867731 2.474662 10.037616 5.725452 15 C 5.747604 6.877191 3.182666 10.375784 6.759776 16 C 4.751711 6.433621 1.302750 8.885382 6.010599 17 C 6.074942 8.066747 2.305095 7.760352 7.393144 18 C 5.271975 7.377828 1.379616 6.862357 6.578227 19 C 8.198918 10.349693 6.482546 1.159762 9.067969 20 C 5.635818 7.863770 2.463308 5.387724 6.864662 21 C 6.519892 8.772230 3.726307 4.831174 7.710851 22 C 7.227654 9.482920 4.871051 3.508569 8.311932 23 C 7.153130 9.366173 5.079815 2.595338 8.141996 24 C 6.354342 8.517850 4.247548 3.509688 7.340644 25 C 5.544698 7.727610 2.868411 4.832473 6.661577 26 C 3.999055 4.278357 4.421821 11.311950 4.595101 27 C 4.340784 4.331414 5.189452 11.487473 4.671022 28 C 5.404068 4.863835 6.540564 12.802505 5.484752 29 C 6.097749 5.325593 7.210183 13.886415 6.163836 30 C 5.860397 5.278632 6.682699 13.750786 6.106267 31 C 4.879471 4.774065 5.351746 12.528684 5.370858 32 H 2.099123 2.151191 6.384391 9.622106 1.080776 33 H 3.231719 2.148382 6.122008 12.214972 3.147493 34 H 3.256588 5.001639 1.932126 8.131676 4.376088 35 H 5.106173 6.103922 3.316629 10.931515 6.142486 36 H 6.946045 8.964577 3.347760 7.718093 8.253423 37 H 6.884513 9.092625 4.065607 5.634828 8.101410 38 H 8.045825 10.285356 5.828034 3.490536 9.100192 39 H 6.616673 8.665327 4.887766 3.492548 7.480063 40 H 5.157807 7.224710 2.525038 5.646186 6.244948 41 H 4.131918 4.405682 4.940070 10.687225 4.474653 42 H 7.034190 6.032941 8.284962 14.889192 6.972303 43 H 6.659120 5.958144 7.441033 14.659777 6.880381 44 H 3.261387 3.970534 4.038093 10.876888 4.124674 45 H 2.518834 4.195169 2.735926 9.114883 3.753241 46 H 5.642733 6.904557 3.002805 9.652508 6.638809 47 H 6.654692 7.874631 3.486488 10.575531 7.730458 48 H 6.076216 6.861448 4.185277 11.332511 6.939953 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344130 1.553577 0.000000 14 C 4.760926 2.549602 1.563919 0.000000 15 C 5.838097 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967712 2.521316 1.506432 2.487557 17 C 7.219193 4.774187 4.810580 3.917155 4.684441 18 C 6.664617 4.354526 4.256959 3.669097 4.360136 19 C 10.323138 8.892341 8.891053 8.910294 9.277725 20 C 7.366874 5.318017 5.262205 4.931706 5.495544 21 C 8.335813 6.337903 6.492812 6.137823 6.787527 22 C 9.205804 7.409730 7.555120 7.334370 7.902882 23 C 9.208373 7.603579 7.589347 7.528763 7.943031 24 C 8.340474 6.779583 6.571206 6.589639 6.879542 25 C 7.376892 5.594097 5.323379 5.230156 5.568468 26 C 3.218084 2.512292 1.526221 2.538056 3.003935 27 C 3.600997 3.567162 2.532944 3.629292 3.682720 28 C 4.234300 4.701997 3.806367 4.779170 4.685942 29 C 4.540733 5.063718 4.350783 5.133811 5.127418 30 C 4.237533 4.383098 3.849033 4.427693 4.660357 31 C 3.580643 3.107859 2.563037 3.125062 3.626172 32 H 3.131378 4.460436 5.201298 6.634642 7.614201 33 H 1.080494 2.855932 3.535350 4.813842 5.836637 34 H 4.362713 2.651995 1.924585 2.492037 3.080522 35 H 4.876566 2.751075 2.166611 1.092192 2.154730 36 H 8.143513 5.732270 5.869612 4.953863 5.684374 37 H 8.574733 6.486760 6.781572 6.303524 7.067469 38 H 10.033881 8.262159 8.511580 8.263923 8.883474 39 H 8.593248 7.242995 6.916121 7.065049 7.216718 40 H 6.843603 5.128171 4.620097 4.608416 4.789606 41 H 3.903627 3.806587 2.724853 3.871196 3.833395 42 H 5.364316 6.108248 5.433627 6.185569 6.095489 43 H 4.894725 5.066187 4.698287 5.102184 5.373526 44 H 2.736710 1.090445 2.190119 2.809596 4.228215 45 H 3.309677 1.090355 2.180554 2.760713 4.197415 46 H 6.018528 4.219277 2.780657 2.169150 1.091988 47 H 6.795581 4.715988 3.511014 2.171886 1.092396 48 H 5.800419 4.242640 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717021 3.034926 2.503582 3.719740 1.400148 22 C 5.972975 4.411732 3.775513 2.453606 2.420845 23 C 6.316619 5.202923 4.267031 1.435576 2.792386 24 C 5.538281 4.939194 3.764730 2.454094 2.420861 25 C 4.155603 3.756529 2.486783 3.720525 1.399736 26 C 3.866618 6.243174 5.749484 10.262256 6.751166 27 C 4.882604 7.241878 6.556931 10.503497 7.366944 28 C 6.138326 8.535597 7.910955 11.839783 8.748546 29 C 6.585647 8.991117 8.552284 12.884186 9.541135 30 C 5.873827 8.213044 7.955471 12.697151 9.080792 31 C 4.527286 6.847149 6.598107 11.453739 7.747836 32 H 6.805563 8.010021 7.106884 8.879636 7.184154 33 H 5.698560 7.610936 7.192392 11.229870 8.046748 34 H 2.457990 4.200513 3.180662 7.074634 3.776406 35 H 2.119983 4.266777 4.328938 9.790773 5.699074 36 H 3.489964 1.079758 2.208547 6.611136 2.939758 37 H 4.822920 2.753657 2.729098 4.584931 2.160949 38 H 6.859834 5.077512 4.648855 2.674878 3.403760 39 H 6.179778 5.875616 4.633396 2.675719 3.403881 40 H 3.777960 4.022722 2.686195 4.594123 2.150692 41 H 4.904755 7.145192 6.286111 9.746334 6.909140 42 H 7.650923 10.058971 9.630198 13.903073 10.613132 43 H 6.517112 8.771357 8.654343 13.588162 9.854695 44 H 3.358063 5.097028 4.952344 9.789583 6.060372 45 H 2.577493 3.928698 3.507308 8.031059 4.422316 46 H 2.771909 4.807060 4.203491 8.591523 5.103889 47 H 2.697660 4.501481 4.416764 9.467811 5.611432 48 H 3.440309 5.716739 5.412951 10.250669 6.539054 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007193 9.044283 9.000873 7.907689 6.705019 27 C 8.681522 9.584459 9.342075 8.136476 7.060627 28 C 10.064730 10.967879 10.702901 9.477264 8.425699 29 C 10.819722 11.822544 11.684543 10.514465 9.381448 30 C 10.294129 11.397379 11.421890 10.345912 9.123435 31 C 8.937383 10.064966 10.149450 9.123965 7.869193 32 H 7.940756 8.373432 8.098341 7.350643 6.863357 33 H 9.044918 10.002160 10.062770 9.176482 8.129765 34 H 5.095214 5.981318 5.821102 4.711794 3.530225 35 H 6.793314 8.061528 8.386158 7.534947 6.162567 36 H 2.942463 4.261710 5.272138 5.280896 4.280837 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242454 9.030479 8.656132 7.397796 6.423751 42 H 11.897787 12.889500 12.723570 11.533891 10.422747 43 H 11.020917 12.176332 12.284290 11.254742 9.999557 44 H 6.997733 8.150156 8.470751 7.718435 6.494139 45 H 5.340760 6.428819 6.725073 6.024383 4.851032 46 H 6.462639 7.449650 7.320053 6.160140 4.928729 47 H 6.816853 7.974119 8.116862 7.144087 5.827909 48 H 7.844601 8.946751 8.938869 7.825382 6.543243 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824976 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566438 5.501272 6.282309 7.050986 7.102988 33 H 3.044366 3.530699 3.905647 3.892679 3.446251 34 H 3.196982 3.608852 4.993297 5.876876 5.635211 35 H 2.757778 4.039491 4.998060 5.054810 4.098667 36 H 7.296750 8.317015 9.605661 10.030728 9.208126 37 H 8.305071 9.120026 10.488725 11.129233 10.479333 38 H 10.015568 10.600516 11.984766 12.809247 12.338361 39 H 8.135299 8.179783 9.467716 10.597815 10.570808 40 H 5.900527 6.141395 7.484841 8.489607 8.322643 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750528 3.990068 4.925222 4.984127 4.055975 45 H 3.461276 4.469463 5.690259 6.121075 5.430040 46 H 3.332338 3.678561 4.771530 5.477295 5.249536 47 H 4.010722 4.743402 5.667707 5.991353 5.427274 48 H 2.669065 3.205869 3.957418 4.272391 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408645 0.000000 33 H 2.985923 4.162234 0.000000 34 H 4.435170 5.011812 4.928215 0.000000 35 H 2.823040 7.125884 4.723242 3.494278 0.000000 36 H 7.844645 8.823008 8.540660 5.240511 5.211908 37 H 9.100580 8.398328 9.217996 5.625582 6.805888 38 H 10.991389 9.119289 10.834719 7.001994 8.928469 39 H 9.425149 7.399240 9.455135 4.997843 8.072672 40 H 7.126290 6.511871 7.555929 2.755388 5.623750 41 H 3.366938 5.159990 4.110272 3.168631 4.522098 42 H 3.386794 7.810725 4.654767 6.930188 6.062228 43 H 2.135497 7.896087 3.966682 6.556837 4.571289 44 H 2.819299 5.160293 2.701181 3.632106 2.565214 45 H 4.112940 4.601903 3.798864 2.537843 3.069251 46 H 4.259601 7.385588 6.174171 2.651962 3.061315 47 H 4.434027 8.584024 6.759030 3.894342 2.513392 48 H 3.078330 7.834917 5.639188 3.746449 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726985 2.457851 0.000000 39 H 6.291331 4.956958 4.302716 0.000000 40 H 4.746936 4.297682 4.956361 2.472530 0.000000 41 H 8.220927 8.792506 10.068843 7.338581 5.459799 42 H 11.094681 12.212316 13.880682 11.576551 9.511238 43 H 9.717304 11.122335 13.085492 11.532111 9.240388 44 H 5.987274 7.000770 8.946529 8.243107 6.076022 45 H 4.834373 5.445734 7.240983 6.599244 4.560217 46 H 5.817985 6.900189 8.476777 6.381368 4.041115 47 H 5.393497 7.007561 8.908226 7.555075 5.156887 48 H 6.714566 8.126168 9.937396 8.086622 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472696 5.980989 4.535921 0.000000 45 H 4.538779 7.176202 6.086173 1.772237 0.000000 46 H 3.518012 6.437409 6.084126 4.762097 4.409460 47 H 4.912106 6.911086 6.007954 4.909444 4.851865 48 H 3.563569 5.173853 4.576154 4.425139 4.755288 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120646908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4696102066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000019 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3666 3568. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3673 3560. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000114 0.000001662 0.000000994 2 9 0.000000417 0.000001770 0.000001158 3 9 -0.000001317 -0.000000205 -0.000000546 4 8 -0.000000458 -0.000000217 -0.000000253 5 7 0.000001300 -0.000000447 0.000000130 6 7 0.000001414 -0.000001129 -0.000000267 7 7 0.000001912 -0.000001111 -0.000000074 8 7 -0.000000329 0.000000308 0.000000094 9 7 -0.000000251 -0.000003004 -0.000001994 10 6 0.000001829 -0.000001457 -0.000000432 11 6 0.000001648 -0.000000456 0.000000418 12 6 0.000001012 0.000000377 0.000000460 13 6 -0.000000005 0.000000364 0.000000246 14 6 -0.000000454 0.000000978 0.000000577 15 6 -0.000001495 0.000001301 0.000000282 16 6 -0.000000303 0.000001014 0.000000469 17 6 0.000000235 0.000000941 0.000000653 18 6 -0.000000152 0.000000257 0.000000264 19 6 0.000000081 -0.000002570 -0.000001413 20 6 -0.000000139 -0.000000432 -0.000000246 21 6 0.000000403 -0.000000475 -0.000000267 22 6 0.000000290 -0.000001206 -0.000000665 23 6 -0.000000176 -0.000001736 -0.000001041 24 6 -0.000000509 -0.000001649 -0.000001286 25 6 -0.000000517 -0.000001072 -0.000000795 26 6 -0.000000274 0.000000669 0.000000253 27 6 -0.000000669 0.000000081 -0.000000176 28 6 -0.000000823 0.000000172 0.000000034 29 6 -0.000000706 0.000001046 0.000000292 30 6 -0.000000227 0.000001411 0.000000748 31 6 -0.000000171 0.000001281 0.000000860 32 1 0.000002013 -0.000002138 -0.000000689 33 1 0.000001487 0.000000094 0.000000500 34 1 -0.000000357 -0.000000274 -0.000000377 35 1 -0.000000270 0.000001718 0.000000940 36 1 0.000000381 0.000001146 0.000000754 37 1 0.000000769 -0.000000140 0.000000138 38 1 0.000000735 -0.000001313 -0.000000565 39 1 -0.000000914 -0.000002137 -0.000001568 40 1 -0.000000871 -0.000000901 -0.000000831 41 1 -0.000000937 -0.000000384 -0.000000506 42 1 -0.000000815 0.000001015 0.000000362 43 1 -0.000000018 0.000001908 0.000001165 44 1 0.000001163 0.000000798 0.000000862 45 1 0.000001083 0.000000197 0.000000498 46 1 -0.000001745 0.000000769 -0.000000059 47 1 -0.000001739 0.000001742 0.000000519 48 1 -0.000001647 0.000001435 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003004 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000154 RMS 0.000000043 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -5.62D-10 DEPred=-3.57D-10 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00088 0.00142 0.00551 0.00630 Eigenvalues --- 0.00727 0.00854 0.00974 0.01308 0.01349 Eigenvalues --- 0.01434 0.01654 0.01789 0.01919 0.01966 Eigenvalues --- 0.01983 0.02099 0.02110 0.02139 0.02167 Eigenvalues --- 0.02193 0.02195 0.02216 0.02294 0.02339 Eigenvalues --- 0.02409 0.02453 0.02516 0.02557 0.02921 Eigenvalues --- 0.03237 0.03381 0.03735 0.03907 0.04515 Eigenvalues --- 0.04536 0.04720 0.04972 0.05211 0.05356 Eigenvalues --- 0.05548 0.05854 0.05943 0.06895 0.07816 Eigenvalues --- 0.07921 0.08612 0.08924 0.09405 0.10110 Eigenvalues --- 0.11589 0.12238 0.12896 0.13259 0.14004 Eigenvalues --- 0.14129 0.14813 0.15178 0.15404 0.15527 Eigenvalues --- 0.15660 0.15792 0.15898 0.16032 0.16613 Eigenvalues --- 0.16892 0.17502 0.18760 0.19351 0.19975 Eigenvalues --- 0.20712 0.21369 0.21662 0.22043 0.22137 Eigenvalues --- 0.22305 0.22766 0.23212 0.23617 0.24138 Eigenvalues --- 0.24405 0.24871 0.25935 0.26793 0.27150 Eigenvalues --- 0.28238 0.29143 0.29625 0.30424 0.30852 Eigenvalues --- 0.31807 0.31937 0.33054 0.33810 0.34185 Eigenvalues --- 0.34393 0.34533 0.34637 0.34987 0.35195 Eigenvalues --- 0.35281 0.35383 0.35405 0.35569 0.35604 Eigenvalues --- 0.35699 0.35888 0.35944 0.36562 0.36793 Eigenvalues --- 0.37094 0.38251 0.38938 0.39983 0.41443 Eigenvalues --- 0.42052 0.42344 0.43007 0.43982 0.44255 Eigenvalues --- 0.44626 0.45260 0.45683 0.46605 0.47767 Eigenvalues --- 0.48032 0.48704 0.49575 0.50034 0.50968 Eigenvalues --- 0.51586 0.52132 0.53187 0.53955 0.58746 Eigenvalues --- 0.60392 0.63577 1.26786 Eigenvalue 1 is 3.06D-07 Eigenvector: A85 D19 D76 A84 D35 1 0.23416 0.19924 -0.19533 0.19491 0.16932 D7 D67 D6 D18 D17 1 -0.16773 0.16616 -0.16357 0.15928 0.15807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-9.34657940D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.56493 0.01942 0.00096 0.07022 0.34447 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.160359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992631 7.927620 6.675688 2 9 0 -2.010689 10.811523 2.836259 3 9 0 2.407145 9.474621 -0.004204 4 8 0 1.072932 8.393805 4.466374 5 7 0 1.118805 11.166273 5.086163 6 7 0 2.148022 10.902815 5.922786 7 7 0 2.708312 12.540795 4.467682 8 7 0 -0.510846 7.358527 6.485692 9 7 0 3.788345 4.283079 11.980807 10 6 0 3.072192 11.751599 5.513083 11 6 0 1.473272 12.138045 4.227290 12 6 0 -0.104767 10.395543 5.143721 13 6 0 -0.064916 9.168884 4.191185 14 6 0 -1.364987 8.318338 4.370708 15 6 0 -1.372412 7.102778 3.432554 16 6 0 -1.498525 7.858762 5.799097 17 6 0 -2.208935 7.236687 8.039753 18 6 0 -0.890530 7.008259 7.764947 19 6 0 2.997318 4.745855 11.270059 20 6 0 0.110090 6.430796 8.681515 21 6 0 -0.108076 6.400846 10.064237 22 6 0 0.832880 5.846107 10.916734 23 6 0 2.017502 5.318119 10.390654 24 6 0 2.251336 5.350693 9.011683 25 6 0 1.301005 5.904247 8.167969 26 6 0 0.060034 9.653237 2.749262 27 6 0 1.185283 9.327914 1.994023 28 6 0 1.309287 9.803231 0.698678 29 6 0 0.347722 10.603631 0.104554 30 6 0 -0.780534 10.934484 0.846696 31 6 0 -0.902825 10.458343 2.140731 32 1 0 4.040918 11.807734 5.988999 33 1 0 0.809271 12.516253 3.463401 34 1 0 0.910297 7.951769 5.318845 35 1 0 -2.220217 8.955218 4.134383 36 1 0 -2.757276 7.023180 8.945077 37 1 0 -1.011150 6.828685 10.485457 38 1 0 0.658484 5.828335 11.986343 39 1 0 3.170273 4.942119 8.607157 40 1 0 1.476053 5.926014 7.098854 41 1 0 1.959710 8.708912 2.426491 42 1 0 0.479567 10.958117 -0.910431 43 1 0 -1.564773 11.557505 0.433683 44 1 0 -0.944812 11.045870 4.897815 45 1 0 -0.212250 10.060393 6.175707 46 1 0 -0.492016 6.482628 3.613538 47 1 0 -2.267972 6.499890 3.599368 48 1 0 -1.364280 7.424930 2.388892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901257 0.000000 3 F 8.727643 5.419667 0.000000 4 O 4.650505 4.243979 4.788983 0.000000 5 N 5.469860 3.870613 5.516643 2.841271 0.000000 6 N 5.987066 5.179755 6.102139 3.093879 1.352271 7 N 7.658814 5.284023 5.430460 4.457802 2.190517 8 N 2.553277 5.243193 7.423697 2.767273 4.371884 9 N 9.349257 12.644055 13.133938 8.985446 10.101531 10 C 7.263370 5.821066 6.005612 4.045667 2.083409 11 C 6.608072 3.979021 5.086403 3.773164 1.344489 12 C 4.096013 3.021581 5.801632 2.419242 1.447227 13 C 4.035469 2.884462 4.879124 1.403986 2.488321 14 C 2.848652 2.997905 5.891165 2.440963 3.846015 15 C 3.717982 3.810216 5.632228 2.952159 5.045054 16 C 1.733640 4.214204 7.179384 2.945304 4.277653 17 C 1.718209 6.316257 9.540534 4.987846 5.936260 18 C 2.539791 6.325467 8.793026 4.081115 5.338762 19 C 8.192153 11.532625 12.240039 7.956188 9.109948 20 C 3.986314 7.606280 9.485939 4.748461 6.030655 21 C 4.704674 8.678575 10.823490 6.058278 6.999696 22 C 6.078955 9.901278 11.615133 6.939418 7.898194 23 C 6.761057 10.172152 11.201848 6.741598 7.946457 24 C 6.292584 9.280161 9.915507 5.595444 7.107271 25 C 4.975565 7.967170 8.986407 4.466734 6.100790 26 C 5.264346 2.374255 3.622486 2.358094 2.978486 27 C 6.429135 3.622802 2.346781 2.645317 3.597960 28 C 7.599280 4.075309 1.344366 4.029625 4.598281 29 C 7.842117 3.614904 2.351110 4.943151 5.072234 30 C 6.921832 2.342384 3.607842 4.795046 4.651269 31 C 5.598008 1.354939 4.065016 3.684366 3.641939 32 H 8.062112 6.895952 6.635595 4.773074 3.124953 33 H 6.769697 3.354338 4.881498 4.250889 2.133452 34 H 4.132125 4.782633 5.735371 0.973936 3.229652 35 H 2.847949 2.274840 6.229780 3.357118 4.116275 36 H 2.454288 7.226797 10.619343 6.050446 6.861519 37 H 4.432636 8.681722 11.345426 6.559143 7.245947 38 H 6.777956 10.755495 12.654108 7.956339 8.736015 39 H 7.115137 9.726023 9.761223 5.784380 7.439490 40 H 4.914736 7.361744 7.994559 3.630764 5.624843 41 H 6.572045 4.511425 2.587428 2.246507 3.717472 42 H 8.876333 4.501173 2.595682 5.986470 6.034161 43 H 7.360535 2.554937 4.506250 5.764468 5.385186 44 H 4.132539 2.332600 6.142819 3.360191 2.075689 45 H 3.539664 3.866587 6.737630 2.711278 2.044940 46 H 4.209257 4.652941 5.517718 2.613234 5.167194 47 H 3.468038 4.386195 6.609952 3.937036 5.954489 48 H 4.613117 3.476636 4.914447 3.345842 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466366 6.425827 0.000000 9 N 9.122017 11.216212 7.624809 0.000000 10 C 1.319993 1.359450 5.751801 9.905712 0.000000 11 C 2.203585 1.321106 5.646317 11.277282 2.087858 12 C 2.437073 3.601743 3.345034 9.963147 3.473959 13 C 3.301826 4.374589 2.956520 9.969801 4.273088 14 C 4.629222 5.867735 2.474662 10.037617 5.725458 15 C 5.747607 6.877196 3.182665 10.375777 6.759781 16 C 4.751722 6.433629 1.302750 8.885384 6.010611 17 C 6.074958 8.066757 2.305094 7.760353 7.393159 18 C 5.271994 7.377844 1.379616 6.862358 6.578247 19 C 8.198951 10.349732 6.482549 1.159762 9.068011 20 C 5.635841 7.863793 2.463308 5.387725 6.864689 21 C 6.519917 8.772255 3.726307 4.831178 7.710880 22 C 7.227683 9.482951 4.871052 3.508573 8.311967 23 C 7.153161 9.366209 5.079817 2.595338 8.142035 24 C 6.354370 8.517884 4.247550 3.509686 7.340682 25 C 5.544724 7.727639 2.868412 4.832472 6.661610 26 C 3.999049 4.278357 4.421822 11.311955 4.595099 27 C 4.340779 4.331422 5.189454 11.487478 4.671023 28 C 5.404060 4.863838 6.540565 12.802510 5.484749 29 C 6.097739 5.325587 7.210184 13.886420 6.163826 30 C 5.860387 5.278620 6.682700 13.750792 6.106255 31 C 4.879463 4.774057 5.351747 12.528690 5.370850 32 H 2.099124 2.151191 6.384411 9.622162 1.080776 33 H 3.231720 2.148381 6.122017 12.215001 3.147492 34 H 3.256590 5.001649 1.932127 8.131678 4.376097 35 H 5.106176 6.103922 3.316629 10.931518 6.142488 36 H 6.946061 8.964586 3.347758 7.718094 8.253438 37 H 6.884538 9.092646 4.065606 5.634832 8.101436 38 H 8.045856 10.285387 5.828034 3.490542 9.100228 39 H 6.616702 8.665365 4.887768 3.492544 7.480102 40 H 5.157832 7.224739 2.525040 5.646184 6.244979 41 H 4.131919 4.405700 4.940071 10.687229 4.474663 42 H 7.034178 6.032933 8.284963 14.889197 6.972292 43 H 6.659108 5.958127 7.441035 14.659783 6.880366 44 H 3.261388 3.970533 4.038091 10.876898 4.124673 45 H 2.518834 4.195167 2.735933 9.114895 3.753240 46 H 5.642737 6.904568 3.002802 9.652498 6.638819 47 H 6.654699 7.874637 3.486490 10.575526 7.730466 48 H 6.076213 6.861447 4.185275 11.332502 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344135 1.553578 0.000000 14 C 4.760929 2.549604 1.563919 0.000000 15 C 5.838102 3.921392 2.560051 1.535504 0.000000 16 C 5.441913 2.967716 2.521316 1.506432 2.487557 17 C 7.219199 4.774190 4.810580 3.917155 4.684441 18 C 6.664629 4.354531 4.256961 3.669097 4.360135 19 C 10.323168 8.892353 8.891059 8.910297 9.277722 20 C 7.366891 5.318023 5.262207 4.931706 5.495541 21 C 8.335830 6.337910 6.492814 6.137823 6.787524 22 C 9.205826 7.409739 7.555124 7.334371 7.902878 23 C 9.208400 7.603589 7.589352 7.528764 7.943027 24 C 8.340501 6.779592 6.571211 6.589640 6.879537 25 C 7.376914 5.594105 5.323382 5.230156 5.568464 26 C 3.218086 2.512292 1.526222 2.538056 3.003935 27 C 3.601008 3.567164 2.532945 3.629291 3.682717 28 C 4.234306 4.701998 3.806367 4.779169 4.685939 29 C 4.540731 5.063719 4.350784 5.133810 5.127418 30 C 4.237525 4.383097 3.849034 4.427694 4.660359 31 C 3.580637 3.107859 2.563037 3.125063 3.626174 32 H 3.131379 4.460436 5.201301 6.634649 7.614208 33 H 1.080493 2.855933 3.535357 4.813844 5.836643 34 H 4.362721 2.651991 1.924584 2.492038 3.080526 35 H 4.876565 2.751078 2.166611 1.092192 2.154732 36 H 8.143519 5.732272 5.869612 4.953863 5.684373 37 H 8.574748 6.486767 6.781574 6.303524 7.067466 38 H 10.033904 8.262168 8.511584 8.263924 8.883471 39 H 8.593277 7.243004 6.916126 7.065050 7.216713 40 H 6.843626 5.128180 4.620101 4.608416 4.789601 41 H 3.903646 3.806590 2.724854 3.871194 3.833388 42 H 5.364314 6.108248 5.433627 6.185568 6.095489 43 H 4.894712 5.066185 4.698288 5.102185 5.373529 44 H 2.736709 1.090445 2.190118 2.809594 4.228215 45 H 3.309675 1.090355 2.180556 2.760721 4.197422 46 H 6.018537 4.219280 2.780659 2.169151 1.091988 47 H 6.795585 4.715993 3.511016 2.171888 1.092396 48 H 5.800419 4.242640 2.824533 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735258 6.613939 5.702600 0.000000 20 C 3.596535 2.537557 1.474721 4.227963 0.000000 21 C 4.717021 3.034926 2.503581 3.719741 1.400148 22 C 5.972976 4.411731 3.775513 2.453607 2.420845 23 C 6.316621 5.202923 4.267032 1.435576 2.792387 24 C 5.538283 4.939195 3.764731 2.454095 2.420861 25 C 4.155604 3.756530 2.486784 3.720527 1.399736 26 C 3.866619 6.243175 5.749485 10.262262 6.751167 27 C 4.882604 7.241878 6.556932 10.503503 7.366945 28 C 6.138325 8.535597 7.910956 11.839789 8.748547 29 C 6.585647 8.991117 8.552285 12.884192 9.541136 30 C 5.873828 8.213045 7.955473 12.697157 9.080794 31 C 4.527287 6.847150 6.598109 11.453745 7.747838 32 H 6.805577 8.010039 7.106907 8.879687 7.184185 33 H 5.698563 7.610938 7.192400 11.229896 8.046761 34 H 2.457990 4.200511 3.180661 7.074638 3.776406 35 H 2.119983 4.266778 4.328939 9.790776 5.699074 36 H 3.489964 1.079757 2.208545 6.611135 2.939757 37 H 4.822920 2.753656 2.729097 4.584931 2.160949 38 H 6.859835 5.077511 4.648855 2.674878 3.403760 39 H 6.179780 5.875616 4.633397 2.675721 3.403881 40 H 3.777962 4.022722 2.686196 4.594124 2.150692 41 H 4.904755 7.145192 6.286112 9.746341 6.909142 42 H 7.650923 10.058970 9.630199 13.903080 10.613133 43 H 6.517113 8.771358 8.654345 13.588168 9.854697 44 H 3.358060 5.097024 4.952342 9.789590 6.060373 45 H 2.577503 3.928706 3.507316 8.031069 4.422324 46 H 2.771908 4.807057 4.203487 8.591517 5.103882 47 H 2.697663 4.501486 4.416767 9.467810 5.611432 48 H 3.440309 5.716739 5.412949 10.250664 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788948 2.407747 1.386148 0.000000 26 C 8.007195 9.044287 9.000878 7.907693 6.705022 27 C 8.681524 9.584463 9.342080 8.136480 7.060629 28 C 10.064732 10.967883 10.702906 9.477268 8.425701 29 C 10.819725 11.822548 11.684548 10.514469 9.381450 30 C 10.294132 11.397384 11.421896 10.345916 9.123438 31 C 8.937386 10.064970 10.149455 9.123969 7.869196 32 H 7.940791 8.373474 8.098387 7.350687 6.863395 33 H 9.044931 10.002179 10.062793 9.176505 8.129784 34 H 5.095213 5.981318 5.821105 4.711798 3.530227 35 H 6.793315 8.061529 8.386160 7.534948 6.162568 36 H 2.942462 4.261708 5.272137 5.280895 4.280836 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390966 2.142656 1.083569 41 H 8.242456 9.030483 8.656137 7.397800 6.423753 42 H 11.897789 12.889504 12.723575 11.533895 10.422750 43 H 11.020920 12.176336 12.284295 11.254746 9.999559 44 H 6.997735 8.150160 8.470757 7.718440 6.494142 45 H 5.340768 6.428828 6.725082 6.024391 4.851040 46 H 6.462633 7.449643 7.320046 6.160133 4.928721 47 H 6.816853 7.974118 8.116861 7.144085 5.827907 48 H 7.844598 8.946747 8.938864 7.825375 6.543237 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824977 2.428798 1.385002 0.000000 30 C 2.442930 2.786012 2.380964 1.390395 0.000000 31 C 1.394849 2.378989 2.720684 2.393948 1.384266 32 H 5.566435 5.501272 6.282304 7.050976 7.102975 33 H 3.044374 3.530717 3.905662 3.892686 3.446248 34 H 3.196982 3.608855 4.993300 5.876878 5.635212 35 H 2.757777 4.039490 4.998059 5.054809 4.098667 36 H 7.296750 8.317014 9.605661 10.030727 9.208127 37 H 8.305073 9.120028 10.488727 11.129236 10.479336 38 H 10.015572 10.600520 11.984771 12.809252 12.338366 39 H 8.135303 8.179787 9.467720 10.597819 10.570812 40 H 5.900530 6.141398 7.484843 8.489609 8.322646 41 H 2.145857 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377561 2.162368 1.083405 44 H 2.750531 3.990073 4.925227 4.984131 4.055978 45 H 3.461277 4.469463 5.690259 6.121076 5.430041 46 H 3.332340 3.678561 4.771530 5.477298 5.249540 47 H 4.010722 4.743398 5.667702 5.991350 5.427273 48 H 2.669062 3.205861 3.957411 4.272387 3.877641 31 32 33 34 35 31 C 0.000000 32 H 6.408636 0.000000 33 H 2.985921 4.162234 0.000000 34 H 4.435170 5.011822 4.928224 0.000000 35 H 2.823041 7.125887 4.723239 3.494278 0.000000 36 H 7.844646 8.823027 8.540661 5.240509 5.211908 37 H 9.100583 8.398360 9.218006 5.625580 6.805889 38 H 10.991394 9.119332 10.834737 7.001994 8.928471 39 H 9.425154 7.399287 9.455161 4.997848 8.072673 40 H 7.126293 6.511907 7.555949 2.755394 5.623751 41 H 3.366938 5.159999 4.110297 3.168635 4.522097 42 H 3.386793 7.810711 4.654772 6.930190 6.062227 43 H 2.135496 7.896071 3.966671 6.556837 4.571289 44 H 2.819302 5.160293 2.701180 3.632100 2.565212 45 H 4.112942 4.601902 3.798863 2.537837 3.069259 46 H 4.259605 7.385598 6.174182 2.651968 3.061316 47 H 4.434028 8.584034 6.759033 3.894348 2.513395 48 H 3.078331 7.834916 5.639190 3.746450 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726983 2.457852 0.000000 39 H 6.291331 4.956958 4.302716 0.000000 40 H 4.746935 4.297682 4.956361 2.472531 0.000000 41 H 8.220926 8.792508 10.068848 7.338585 5.459801 42 H 11.094681 12.212318 13.880687 11.576555 9.511241 43 H 9.717304 11.122338 13.085497 11.532115 9.240391 44 H 5.987270 7.000771 8.946534 8.243113 6.076025 45 H 4.834381 5.445743 7.240993 6.599253 4.560225 46 H 5.817982 6.900183 8.476770 6.381361 4.041107 47 H 5.393501 7.007562 8.908225 7.555072 5.156885 48 H 6.714567 8.126166 9.937392 8.086615 5.700700 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472702 5.980993 4.535923 0.000000 45 H 4.538781 7.176202 6.086174 1.772236 0.000000 46 H 3.518009 6.437412 6.084132 4.762097 4.409465 47 H 4.912099 6.911082 6.007955 4.909445 4.851875 48 H 3.563557 5.173850 4.576158 4.425139 4.755293 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729801 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5109629346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4685084746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000012 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3671 3670. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 0.000001738 0.000000991 2 9 0.000000501 0.000001685 0.000001111 3 9 -0.000001289 -0.000000097 -0.000000442 4 8 -0.000000950 -0.000000318 0.000000084 5 7 0.000000161 -0.000001438 0.000000529 6 7 0.000001278 -0.000000440 -0.000000222 7 7 0.000002119 -0.000000846 0.000000320 8 7 0.000000136 0.000000297 -0.000000284 9 7 -0.000000169 -0.000002513 -0.000001454 10 6 0.000002285 -0.000001665 -0.000000814 11 6 0.000002342 -0.000000563 0.000000360 12 6 0.000000996 0.000000332 0.000000190 13 6 0.000000659 0.000000535 0.000000373 14 6 -0.000000794 0.000001020 0.000000775 15 6 -0.000001573 0.000001555 0.000000140 16 6 -0.000000135 0.000001069 0.000000772 17 6 -0.000000087 0.000000849 0.000000616 18 6 0.000000084 0.000000316 -0.000000092 19 6 -0.000000220 -0.000003292 -0.000002692 20 6 -0.000000370 -0.000000313 -0.000000145 21 6 0.000000336 -0.000000734 -0.000000133 22 6 0.000000685 -0.000001255 -0.000000764 23 6 -0.000000400 -0.000001208 -0.000000815 24 6 -0.000000527 -0.000001730 -0.000001008 25 6 -0.000000218 -0.000001237 -0.000000498 26 6 -0.000000569 0.000000766 -0.000000022 27 6 -0.000000909 0.000000097 -0.000000029 28 6 -0.000000652 -0.000000125 -0.000000133 29 6 -0.000000653 0.000001052 0.000000406 30 6 -0.000000429 0.000001442 0.000000915 31 6 0.000000109 0.000001231 0.000001268 32 1 0.000001842 -0.000002176 -0.000000839 33 1 0.000001218 0.000000110 0.000000238 34 1 -0.000000134 -0.000000324 -0.000000889 35 1 -0.000000073 0.000001458 0.000000827 36 1 0.000000086 0.000001084 0.000001066 37 1 0.000000843 -0.000000076 0.000000160 38 1 0.000000688 -0.000001257 -0.000000607 39 1 -0.000001051 -0.000002035 -0.000001533 40 1 -0.000000840 -0.000000825 -0.000000938 41 1 -0.000000877 -0.000000263 -0.000000472 42 1 -0.000000758 0.000001058 0.000000178 43 1 -0.000000054 0.000001858 0.000001114 44 1 0.000001072 0.000001103 0.000000784 45 1 0.000001029 -0.000000089 0.000000561 46 1 -0.000001640 0.000000751 0.000000048 47 1 -0.000001628 0.000001984 0.000000662 48 1 -0.000001713 0.000001427 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000194 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 1.33D-10 DEPred=-2.16D-12 R=-6.15D+01 Trust test=-6.15D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00224 0.00374 0.00465 0.00645 Eigenvalues --- 0.00908 0.00952 0.01097 0.01266 0.01441 Eigenvalues --- 0.01499 0.01672 0.01821 0.01927 0.01997 Eigenvalues --- 0.02057 0.02082 0.02111 0.02156 0.02178 Eigenvalues --- 0.02183 0.02196 0.02211 0.02338 0.02373 Eigenvalues --- 0.02426 0.02503 0.02600 0.02839 0.03073 Eigenvalues --- 0.03243 0.03391 0.03895 0.04396 0.04592 Eigenvalues --- 0.04681 0.05164 0.05285 0.05389 0.05673 Eigenvalues --- 0.05772 0.05968 0.06881 0.07115 0.07470 Eigenvalues --- 0.08136 0.08814 0.08979 0.09112 0.11467 Eigenvalues --- 0.11589 0.12401 0.13391 0.13673 0.14078 Eigenvalues --- 0.14495 0.15019 0.15332 0.15501 0.15588 Eigenvalues --- 0.15706 0.15897 0.15946 0.16507 0.17230 Eigenvalues --- 0.17306 0.17621 0.18611 0.19058 0.20127 Eigenvalues --- 0.20711 0.21614 0.21748 0.21956 0.22236 Eigenvalues --- 0.22333 0.22767 0.22953 0.23313 0.23699 Eigenvalues --- 0.24272 0.24889 0.26257 0.26754 0.27399 Eigenvalues --- 0.28241 0.29213 0.29463 0.30661 0.31369 Eigenvalues --- 0.31413 0.32384 0.32847 0.33365 0.33701 Eigenvalues --- 0.34383 0.34514 0.34633 0.34937 0.35253 Eigenvalues --- 0.35311 0.35456 0.35529 0.35586 0.35627 Eigenvalues --- 0.35713 0.35919 0.36065 0.36442 0.37083 Eigenvalues --- 0.37296 0.37506 0.39052 0.40015 0.41225 Eigenvalues --- 0.41361 0.42382 0.43642 0.43948 0.44400 Eigenvalues --- 0.44857 0.45457 0.46274 0.46516 0.47618 Eigenvalues --- 0.48048 0.48235 0.49395 0.49866 0.50509 Eigenvalues --- 0.51390 0.52085 0.52858 0.53844 0.58886 Eigenvalues --- 0.60434 0.64707 1.31336 Eigenvalue 1 is 5.22D-06 Eigenvector: D13 D38 D55 D85 D32 1 0.21818 -0.19359 0.18575 -0.18379 -0.18066 D14 D50 D54 D15 D84 1 0.18021 0.17722 0.17404 0.16473 -0.16395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-2.02794530D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05322 0.65563 0.02230 0.08299 0.18584 Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 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0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14120 0.00000 -0.00001 0.00000 -0.00001 3.14119 A85 3.14226 0.00000 -0.00001 0.00000 -0.00001 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12786 0.00000 0.00000 0.00000 0.00000 3.12787 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25627 0.00000 0.00000 0.00000 0.00000 1.25627 D6 -0.85778 0.00000 0.00000 0.00000 0.00000 -0.85777 D7 -2.95838 0.00000 0.00000 0.00000 0.00000 -2.95837 D8 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D9 3.08615 0.00000 0.00000 0.00000 -0.00001 3.08614 D10 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D12 -3.08076 0.00000 0.00000 0.00000 0.00000 -3.08076 D13 0.06776 0.00000 0.00000 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2.04274 D51 -1.06640 0.00000 0.00000 0.00000 0.00000 -1.06640 D52 -2.13161 0.00000 0.00000 0.00000 0.00000 -2.13161 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00614 0.00000 0.00000 0.00000 0.00000 1.00614 D55 3.10288 0.00000 0.00000 0.00000 0.00000 3.10288 D56 -1.08933 0.00000 0.00000 0.00000 0.00000 -1.08934 D57 -1.13241 0.00000 0.00000 0.00000 0.00000 -1.13241 D58 0.96433 0.00000 0.00000 0.00000 0.00000 0.96433 D59 3.05530 0.00000 0.00000 0.00000 0.00000 3.05530 D60 3.08407 0.00000 0.00000 0.00000 0.00000 3.08407 D61 -1.10237 0.00000 0.00000 0.00000 0.00000 -1.10237 D62 0.98860 0.00000 0.00000 0.00000 0.00000 0.98860 D63 2.36914 0.00000 0.00000 -0.00001 -0.00001 2.36914 D64 -0.78763 0.00000 0.00000 0.00000 0.00000 -0.78764 D65 -1.76538 0.00000 0.00000 0.00000 0.00000 -1.76538 D66 1.36103 0.00000 0.00000 0.00000 0.00000 1.36103 D67 0.30913 0.00000 0.00000 -0.00001 -0.00001 0.30913 D68 -2.84764 0.00000 0.00000 0.00000 0.00000 -2.84765 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13785 0.00000 0.00000 0.00000 -0.00001 3.13785 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02657 0.00000 0.00000 0.00000 0.00000 -0.02657 D73 2.83219 0.00000 0.00000 0.00000 0.00000 2.83219 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30739 D75 -0.32080 0.00000 0.00000 0.00000 0.00000 -0.32080 D76 2.82280 0.00000 0.00000 0.00000 0.00001 2.82281 D77 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D79 -0.01149 0.00000 0.00000 0.00000 0.00000 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00037 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.138785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992629 7.927624 6.675684 2 9 0 -2.010692 10.811521 2.836263 3 9 0 2.407144 9.474635 -0.004205 4 8 0 1.072931 8.393799 4.466365 5 7 0 1.118804 11.166260 5.086172 6 7 0 2.148020 10.902793 5.922794 7 7 0 2.708320 12.540777 4.467698 8 7 0 -0.510847 7.358519 6.485686 9 7 0 3.788349 4.283110 11.980818 10 6 0 3.072196 11.751572 5.513094 11 6 0 1.473278 12.138034 4.227303 12 6 0 -0.104770 10.395534 5.143721 13 6 0 -0.064916 9.168879 4.191181 14 6 0 -1.364988 8.318333 4.370703 15 6 0 -1.372414 7.102776 3.432546 16 6 0 -1.498525 7.858757 5.799092 17 6 0 -2.208936 7.236689 8.039749 18 6 0 -0.890531 7.008257 7.764943 19 6 0 2.997324 4.745872 11.270060 20 6 0 0.110089 6.430797 8.681513 21 6 0 -0.108076 6.400851 10.064235 22 6 0 0.832884 5.846122 10.916734 23 6 0 2.017506 5.318133 10.390654 24 6 0 2.251339 5.350700 9.011683 25 6 0 1.301006 5.904250 8.167968 26 6 0 0.060031 9.653237 2.749259 27 6 0 1.185280 9.327917 1.994019 28 6 0 1.309285 9.803240 0.698677 29 6 0 0.347719 10.603644 0.104557 30 6 0 -0.780537 10.934491 0.846700 31 6 0 -0.902828 10.458345 2.140733 32 1 0 4.040922 11.807698 5.989009 33 1 0 0.809279 12.516249 3.463415 34 1 0 0.910298 7.951756 5.318832 35 1 0 -2.220217 8.955213 4.134377 36 1 0 -2.757279 7.023187 8.945075 37 1 0 -1.011149 6.828691 10.485454 38 1 0 0.658489 5.828355 11.986343 39 1 0 3.170275 4.942126 8.607158 40 1 0 1.476054 5.926014 7.098853 41 1 0 1.959708 8.708916 2.426486 42 1 0 0.479565 10.958135 -0.910427 43 1 0 -1.564778 11.557513 0.433689 44 1 0 -0.944811 11.045865 4.897813 45 1 0 -0.212259 10.060378 6.175705 46 1 0 -0.492018 6.482625 3.613528 47 1 0 -2.267974 6.499890 3.599363 48 1 0 -1.364285 7.424929 2.388885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901246 0.000000 3 F 8.727641 5.419668 0.000000 4 O 4.650504 4.243977 4.788980 0.000000 5 N 5.469844 3.870617 5.516644 2.841269 0.000000 6 N 5.987048 5.179757 6.102139 3.093873 1.352271 7 N 7.658800 5.284031 5.430457 4.457794 2.190518 8 N 2.553277 5.243190 7.423699 2.767276 4.371875 9 N 9.349257 12.644047 13.133943 8.985447 10.101504 10 C 7.263353 5.821071 6.005608 4.045657 2.083409 11 C 6.608060 3.979029 5.086400 3.773159 1.344490 12 C 4.096001 3.021580 5.801630 2.419243 1.447226 13 C 4.035464 2.884461 4.879122 1.403984 2.488319 14 C 2.848650 2.997903 5.891166 2.440962 3.846011 15 C 3.717985 3.810215 5.632232 2.952157 5.045051 16 C 1.733639 4.214200 7.179385 2.945304 4.277644 17 C 1.718209 6.316248 9.540535 4.987849 5.936245 18 C 2.539791 6.325461 8.793028 4.081118 5.338748 19 C 8.192153 11.532616 12.240039 7.956187 9.109922 20 C 3.986314 7.606273 9.485943 4.748464 6.030637 21 C 4.704675 8.678567 10.823492 6.058281 6.999676 22 C 6.078956 9.901268 11.615133 6.939419 7.898169 23 C 6.761058 10.172144 11.201850 6.741598 7.946432 24 C 6.292585 9.280155 9.915511 5.595445 7.107250 25 C 4.975566 7.967165 8.986412 4.466736 6.100771 26 C 5.264341 2.374254 3.622486 2.358093 2.978490 27 C 6.429131 3.622802 2.346781 2.645315 3.597962 28 C 7.599277 4.075309 1.344366 4.029623 4.598284 29 C 7.842112 3.614904 2.351111 4.943149 5.072238 30 C 6.921825 2.342384 3.607843 4.795044 4.651273 31 C 5.598000 1.354938 4.065016 3.684364 3.641943 32 H 8.062093 6.895956 6.635589 4.773062 3.124953 33 H 6.769687 3.354348 4.881494 4.250885 2.133452 34 H 4.132127 4.782633 5.735367 0.973935 3.229650 35 H 2.847946 2.274836 6.229778 3.357116 4.116273 36 H 2.454289 7.226787 10.619345 6.050449 6.861501 37 H 4.432637 8.681713 11.345427 6.559145 7.245926 38 H 6.777957 10.755484 12.654107 7.956340 8.735988 39 H 7.115137 9.726019 9.761229 5.784381 7.439470 40 H 4.914737 7.361742 7.994566 3.630766 5.624828 41 H 6.572043 4.511423 2.587428 2.246504 3.717471 42 H 8.876328 4.501173 2.595683 5.986468 6.034165 43 H 7.360527 2.554938 4.506251 5.764467 5.385191 44 H 4.132531 2.332596 6.142813 3.360191 2.075688 45 H 3.539644 3.866580 6.737630 2.711281 2.044941 46 H 4.209261 4.652940 5.517723 2.613233 5.167191 47 H 3.468039 4.386192 6.609958 3.937034 5.954484 48 H 4.613117 3.476636 4.914454 3.345842 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466352 6.425817 0.000000 9 N 9.121982 11.216172 7.624809 0.000000 10 C 1.319993 1.359449 5.751787 9.905669 0.000000 11 C 2.203585 1.321106 5.646310 11.277251 2.087857 12 C 2.437074 3.601743 3.345031 9.963133 3.473959 13 C 3.301822 4.374586 2.956520 9.969797 4.273082 14 C 4.629216 5.867732 2.474662 10.037618 5.725451 15 C 5.747600 6.877193 3.182666 10.375787 6.759773 16 C 4.751710 6.433620 1.302750 8.885383 6.010599 17 C 6.074939 8.066742 2.305095 7.760354 7.393140 18 C 5.271975 7.377827 1.379617 6.862358 6.578227 19 C 8.198917 10.349695 6.482547 1.159762 9.067971 20 C 5.635818 7.863771 2.463308 5.387725 6.864664 21 C 6.519891 8.772229 3.726307 4.831175 7.710852 22 C 7.227651 9.482918 4.871052 3.508569 8.311931 23 C 7.153128 9.366175 5.079815 2.595339 8.141997 24 C 6.354341 8.517854 4.247548 3.509689 7.340647 25 C 5.544697 7.727614 2.868411 4.832474 6.661580 26 C 3.999051 4.278359 4.421823 11.311954 4.595098 27 C 4.340780 4.331421 5.189455 11.487480 4.671021 28 C 5.404062 4.863839 6.540567 12.802512 5.484748 29 C 6.097741 5.325591 7.210186 13.886420 6.163828 30 C 5.860391 5.278628 6.682700 13.750789 6.106260 31 C 4.879466 4.774063 5.351746 12.528685 5.370853 32 H 2.099123 2.151190 6.384394 9.622110 1.080776 33 H 3.231720 2.148382 6.122013 12.214975 3.147492 34 H 3.256585 5.001643 1.932132 8.131680 4.376088 35 H 5.106172 6.103921 3.316629 10.931517 6.142485 36 H 6.946041 8.964568 3.347760 7.718096 8.253418 37 H 6.884513 9.092622 4.065608 5.634828 8.101409 38 H 8.045823 10.285351 5.828034 3.490536 9.100190 39 H 6.616674 8.665335 4.887766 3.492549 7.480068 40 H 5.157808 7.224718 2.525038 5.646188 6.244953 41 H 4.131915 4.405693 4.940073 10.687233 4.474654 42 H 7.034182 6.032938 8.284965 14.889198 6.972295 43 H 6.659113 5.958137 7.441034 14.659779 6.880373 44 H 3.261389 3.970533 4.038092 10.876886 4.124675 45 H 2.518838 4.195170 2.735926 9.114881 3.753243 46 H 5.642729 6.904563 3.002804 9.652511 6.638809 47 H 6.654689 7.874632 3.486488 10.575536 7.730456 48 H 6.076211 6.861449 4.185277 11.332513 6.939949 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344134 1.553578 0.000000 14 C 4.760928 2.549602 1.563919 0.000000 15 C 5.838101 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967710 2.521315 1.506432 2.487558 17 C 7.219186 4.774181 4.810578 3.917155 4.684445 18 C 6.664616 4.354523 4.256959 3.669097 4.360138 19 C 10.323139 8.892339 8.891053 8.910295 9.277727 20 C 7.366874 5.318014 5.262205 4.931706 5.495545 21 C 8.335810 6.337899 6.492812 6.137823 6.787529 22 C 9.205800 7.409725 7.555119 7.334370 7.902884 23 C 9.208373 7.603576 7.589347 7.528763 7.943033 24 C 8.340478 6.779582 6.571207 6.589640 6.879543 25 C 7.376895 5.594095 5.323380 5.230157 5.568470 26 C 3.218089 2.512292 1.526222 2.538056 3.003936 27 C 3.601008 3.567163 2.532943 3.629291 3.682718 28 C 4.234307 4.701997 3.806366 4.779169 4.685942 29 C 4.540734 5.063717 4.350783 5.133811 5.127421 30 C 4.237532 4.383095 3.849033 4.427693 4.660361 31 C 3.580644 3.107857 2.563037 3.125062 3.626174 32 H 3.131378 4.460435 5.201294 6.634640 7.614197 33 H 1.080494 2.855932 3.535357 4.813845 5.836645 34 H 4.362718 2.651995 1.924585 2.492038 3.080521 35 H 4.876566 2.751075 2.166611 1.092192 2.154730 36 H 8.143504 5.732262 5.869610 4.953863 5.684378 37 H 8.574728 6.486756 6.781571 6.303524 7.067471 38 H 10.033875 8.262153 8.511579 8.263923 8.883477 39 H 8.593255 7.242995 6.916123 7.065050 7.216719 40 H 6.843610 5.128173 4.620099 4.608417 4.789607 41 H 3.903640 3.806588 2.724852 3.871194 3.833390 42 H 5.364317 6.108246 5.433627 6.185569 6.095493 43 H 4.894721 5.066184 4.698287 5.102184 5.373530 44 H 2.736709 1.090445 2.190119 2.809594 4.228214 45 H 3.309677 1.090355 2.180554 2.760713 4.197414 46 H 6.018535 4.219278 2.780658 2.169151 1.091988 47 H 6.795583 4.715987 3.511014 2.171885 1.092396 48 H 5.800423 4.242640 2.824534 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735257 6.613941 5.702600 0.000000 20 C 3.596534 2.537558 1.474721 4.227963 0.000000 21 C 4.717021 3.034927 2.503582 3.719741 1.400148 22 C 5.972975 4.411733 3.775514 2.453607 2.420845 23 C 6.316620 5.202924 4.267032 1.435577 2.792387 24 C 5.538282 4.939196 3.764731 2.454094 2.420861 25 C 4.155604 3.756531 2.486784 3.720525 1.399737 26 C 3.866618 6.243172 5.749484 10.262259 6.751167 27 C 4.882603 7.241878 6.556933 10.503502 7.366947 28 C 6.138325 8.535597 7.910956 11.839788 8.748549 29 C 6.585647 8.991115 8.552285 12.884190 9.541137 30 C 5.873826 8.213040 7.955470 12.697152 9.080791 31 C 4.527284 6.847144 6.598106 11.453739 7.747835 32 H 6.805563 8.010018 7.106885 8.879638 7.184156 33 H 5.698559 7.610928 7.192390 11.229871 8.046747 34 H 2.457992 4.200516 3.180666 7.074637 3.776410 35 H 2.119984 4.266777 4.328939 9.790774 5.699074 36 H 3.489964 1.079758 2.208547 6.611140 2.939760 37 H 4.822921 2.753657 2.729098 4.584931 2.160949 38 H 6.859834 5.077513 4.648855 2.674879 3.403760 39 H 6.179779 5.875618 4.633397 2.675719 3.403881 40 H 3.777961 4.022724 2.686196 4.594123 2.150692 41 H 4.904755 7.145193 6.286114 9.746341 6.909144 42 H 7.650923 10.058969 9.630199 13.903078 10.613134 43 H 6.517111 8.771352 8.654341 13.588162 9.854694 44 H 3.358059 5.097019 4.952339 9.789580 6.060367 45 H 2.577490 3.928690 3.507303 8.031055 4.422312 46 H 2.771910 4.807063 4.203492 8.591525 5.103890 47 H 2.697661 4.501487 4.416768 9.467815 5.611435 48 H 3.440311 5.716742 5.412953 10.250670 6.539055 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007193 9.044284 9.000875 7.907692 6.705022 27 C 8.681524 9.584462 9.342079 8.136482 7.060632 28 C 10.064732 10.967882 10.702906 9.477270 8.425704 29 C 10.819723 11.822545 11.684546 10.514470 9.381452 30 C 10.294127 11.397378 11.421891 10.345915 9.123438 31 C 8.937381 10.064964 10.149450 9.123966 7.869195 32 H 7.940758 8.373433 8.098342 7.350646 6.863359 33 H 9.044913 10.002156 10.062770 9.176487 8.129769 34 H 5.095218 5.981321 5.821105 4.711797 3.530228 35 H 6.793314 8.061528 8.386158 7.534948 6.162568 36 H 2.942465 4.261712 5.272141 5.280899 4.280840 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242457 9.030484 8.656138 7.397803 6.423757 42 H 11.897788 12.889502 12.723574 11.533897 10.422753 43 H 11.020915 12.176330 12.284290 11.254743 9.999558 44 H 6.997728 8.150150 8.470746 7.718433 6.494137 45 H 5.340755 6.428813 6.725068 6.024380 4.851029 46 H 6.462640 7.449652 7.320054 6.160141 4.928730 47 H 6.816857 7.974124 8.116867 7.144091 5.827912 48 H 7.844603 8.946753 8.938871 7.825383 6.543244 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566433 5.501268 6.282301 7.050977 7.102979 33 H 3.044377 3.530717 3.905663 3.892688 3.446255 34 H 3.196982 3.608852 4.993297 5.876875 5.635210 35 H 2.757775 4.039487 4.998057 5.054807 4.098664 36 H 7.296748 8.317014 9.605660 10.030725 9.208121 37 H 8.305071 9.120027 10.488726 11.129233 10.479330 38 H 10.015568 10.600518 11.984768 12.809247 12.338359 39 H 8.135303 8.179790 9.467724 10.597822 10.570813 40 H 5.900532 6.141402 7.484848 8.489613 8.322648 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147425 1.083162 2.162385 43 H 3.410005 3.868921 3.377562 2.162369 1.083405 44 H 2.750527 3.990069 4.925221 4.984124 4.055971 45 H 3.461276 4.469464 5.690259 6.121074 5.430037 46 H 3.332341 3.678563 4.771534 5.477302 5.249543 47 H 4.010721 4.743399 5.667706 5.991354 5.427275 48 H 2.669064 3.205864 3.957416 4.272393 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408638 0.000000 33 H 2.985928 4.162234 0.000000 34 H 4.435169 5.011810 4.928222 0.000000 35 H 2.823037 7.125882 4.723242 3.494279 0.000000 36 H 7.844640 8.823005 8.540648 5.240515 5.211907 37 H 9.100577 8.398330 9.217988 5.625586 6.805889 38 H 10.991386 9.119288 10.834712 7.001997 8.928469 39 H 9.425152 7.399244 9.455144 4.997846 8.072673 40 H 7.126293 6.511875 7.555938 2.755392 5.623751 41 H 3.366938 5.159988 4.110292 3.168630 4.522094 42 H 3.386794 7.810714 4.654775 6.930188 6.062225 43 H 2.135497 7.896078 3.966681 6.556836 4.571287 44 H 2.819296 5.160294 2.701177 3.632106 2.565213 45 H 4.112938 4.601905 3.798862 2.537844 3.069251 46 H 4.259606 7.385585 6.174183 2.651961 3.061315 47 H 4.434027 8.584021 6.759035 3.894342 2.513391 48 H 3.078334 7.834911 5.639197 3.746447 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726987 2.457851 0.000000 39 H 6.291335 4.956958 4.302716 0.000000 40 H 4.746939 4.297682 4.956361 2.472530 0.000000 41 H 8.220928 8.792509 10.068847 7.338589 5.459806 42 H 11.094679 12.212315 13.880683 11.576559 9.511246 43 H 9.717297 11.122331 13.085488 11.532115 9.240392 44 H 5.987262 7.000764 8.946522 8.243107 6.076022 45 H 4.834363 5.445729 7.240977 6.599243 4.560216 46 H 5.817990 6.900190 8.476779 6.381369 4.041115 47 H 5.393504 7.007565 8.908231 7.555077 5.156889 48 H 6.714570 8.126170 9.937398 8.086623 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472697 5.980986 4.535917 0.000000 45 H 4.538781 7.176200 6.086170 1.772237 0.000000 46 H 3.518012 6.437417 6.084133 4.762097 4.409460 47 H 4.912101 6.911088 6.007956 4.909442 4.851863 48 H 3.563561 5.173856 4.576160 4.425139 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120696617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4696151850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000010 0.000001434 0.000001179 2 9 0.000000254 0.000001811 0.000001194 3 9 -0.000001411 -0.000000172 -0.000000488 4 8 -0.000000388 -0.000000320 -0.000000244 5 7 0.000001459 -0.000000458 -0.000000095 6 7 0.000001226 -0.000000830 -0.000000357 7 7 0.000002246 -0.000001149 -0.000000214 8 7 -0.000000052 0.000000462 0.000000109 9 7 -0.000000028 -0.000003172 -0.000002047 10 6 0.000002057 -0.000001542 -0.000000073 11 6 0.000001034 -0.000000602 0.000000448 12 6 0.000000840 0.000000244 0.000000402 13 6 -0.000000337 0.000000761 0.000000032 14 6 -0.000000446 0.000001044 0.000000597 15 6 -0.000001325 0.000001136 0.000000442 16 6 -0.000000308 0.000001071 0.000000203 17 6 0.000000252 0.000001019 0.000000709 18 6 -0.000000170 0.000000127 0.000000250 19 6 -0.000000504 -0.000002169 -0.000001445 20 6 0.000000087 -0.000000530 -0.000000343 21 6 0.000000645 -0.000000278 -0.000000329 22 6 0.000000308 -0.000001471 -0.000000704 23 6 0.000000113 -0.000001927 -0.000001135 24 6 -0.000000610 -0.000001558 -0.000001071 25 6 -0.000000983 -0.000001073 -0.000000704 26 6 -0.000000131 0.000000410 0.000000556 27 6 -0.000000649 0.000000258 -0.000000020 28 6 -0.000000992 0.000000470 -0.000000402 29 6 -0.000000630 0.000000711 0.000000420 30 6 -0.000000137 0.000001386 0.000000698 31 6 0.000000013 0.000001490 0.000000604 32 1 0.000002077 -0.000002092 -0.000000679 33 1 0.000001522 0.000000016 0.000000499 34 1 -0.000000342 -0.000000383 -0.000000192 35 1 -0.000000245 0.000001675 0.000001031 36 1 0.000000494 0.000001130 0.000000642 37 1 0.000000603 -0.000000083 0.000000201 38 1 0.000000704 -0.000001346 -0.000000583 39 1 -0.000000851 -0.000002129 -0.000001613 40 1 -0.000000839 -0.000000806 -0.000000862 41 1 -0.000000860 -0.000000421 -0.000000501 42 1 -0.000000827 0.000000977 0.000000449 43 1 -0.000000013 0.000001891 0.000001156 44 1 0.000001309 0.000000788 0.000000921 45 1 0.000001155 0.000000211 0.000000558 46 1 -0.000001902 0.000000872 -0.000000112 47 1 -0.000001786 0.000001650 0.000000518 48 1 -0.000001621 0.000001467 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000467 RMS 0.000000114 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 67 68 69 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= -5.68D-11 DEPred=-3.14D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00004 0.00363 0.00372 0.00512 0.00734 Eigenvalues --- 0.00923 0.01150 0.01205 0.01371 0.01579 Eigenvalues --- 0.01673 0.01725 0.01766 0.01951 0.01973 Eigenvalues --- 0.02072 0.02095 0.02116 0.02135 0.02169 Eigenvalues --- 0.02195 0.02211 0.02242 0.02303 0.02343 Eigenvalues --- 0.02429 0.02488 0.02617 0.02991 0.03254 Eigenvalues --- 0.03429 0.03482 0.04370 0.04541 0.04675 Eigenvalues --- 0.04819 0.05127 0.05261 0.05465 0.05527 Eigenvalues --- 0.05906 0.06242 0.07018 0.07329 0.07981 Eigenvalues --- 0.08142 0.08626 0.09010 0.09797 0.11526 Eigenvalues --- 0.12019 0.12887 0.13513 0.13846 0.14112 Eigenvalues --- 0.14433 0.15145 0.15225 0.15530 0.15662 Eigenvalues --- 0.15846 0.15895 0.15999 0.16688 0.17052 Eigenvalues --- 0.18025 0.18117 0.18546 0.19176 0.20780 Eigenvalues --- 0.21371 0.21594 0.21791 0.22049 0.22524 Eigenvalues --- 0.22879 0.23076 0.23371 0.23399 0.23936 Eigenvalues --- 0.24265 0.24849 0.25701 0.26892 0.27371 Eigenvalues --- 0.27909 0.29346 0.29669 0.30642 0.31748 Eigenvalues --- 0.31813 0.32280 0.32606 0.32905 0.34103 Eigenvalues --- 0.34443 0.34512 0.34635 0.34917 0.35144 Eigenvalues --- 0.35285 0.35325 0.35539 0.35582 0.35641 Eigenvalues --- 0.35746 0.35932 0.36079 0.36604 0.36824 Eigenvalues --- 0.37587 0.37724 0.38782 0.39655 0.40919 Eigenvalues --- 0.41718 0.42315 0.43708 0.44021 0.45058 Eigenvalues --- 0.45311 0.45551 0.46364 0.46643 0.48009 Eigenvalues --- 0.48398 0.48675 0.49417 0.49811 0.51162 Eigenvalues --- 0.51551 0.52358 0.53098 0.54235 0.59046 Eigenvalues --- 0.61260 0.63742 1.31653 Eigenvalue 1 is 3.74D-05 Eigenvector: D54 D55 D57 D60 D56 1 0.27558 0.25540 0.24057 0.23882 0.22618 D58 D61 D19 D59 D62 1 0.22040 0.21865 -0.21561 0.19117 0.18942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-7.54852590D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28147 0.12766 0.36630 0.00734 0.21723 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15277 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0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 0.00000 -0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 -0.00001 -0.00001 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10818 0.00000 0.00000 0.00001 0.00001 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.265851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992630 7.927625 6.675687 2 9 0 -2.010694 10.811520 2.836261 3 9 0 2.407148 9.474639 -0.004202 4 8 0 1.072930 8.393799 4.466365 5 7 0 1.118808 11.166259 5.086168 6 7 0 2.148022 10.902798 5.922791 7 7 0 2.708320 12.540783 4.467694 8 7 0 -0.510847 7.358518 6.485685 9 7 0 3.788343 4.283107 11.980823 10 6 0 3.072196 11.751578 5.513090 11 6 0 1.473278 12.138036 4.227299 12 6 0 -0.104765 10.395536 5.143721 13 6 0 -0.064917 9.168882 4.191182 14 6 0 -1.364990 8.318337 4.370705 15 6 0 -1.372414 7.102777 3.432551 16 6 0 -1.498525 7.858760 5.799093 17 6 0 -2.208935 7.236689 8.039750 18 6 0 -0.890531 7.008255 7.764941 19 6 0 2.997321 4.745868 11.270060 20 6 0 0.110088 6.430794 8.681510 21 6 0 -0.108075 6.400850 10.064232 22 6 0 0.832882 5.846115 10.916731 23 6 0 2.017504 5.318127 10.390653 24 6 0 2.251337 5.350696 9.011682 25 6 0 1.301005 5.904245 8.167966 26 6 0 0.060034 9.653241 2.749262 27 6 0 1.185284 9.327922 1.994024 28 6 0 1.309286 9.803241 0.698679 29 6 0 0.347718 10.603638 0.104556 30 6 0 -0.780540 10.934485 0.846697 31 6 0 -0.902828 10.458346 2.140733 32 1 0 4.040922 11.807709 5.989007 33 1 0 0.809276 12.516250 3.463412 34 1 0 0.910297 7.951761 5.318835 35 1 0 -2.220220 8.955217 4.134381 36 1 0 -2.757275 7.023186 8.945076 37 1 0 -1.011149 6.828691 10.485452 38 1 0 0.658487 5.828348 11.986340 39 1 0 3.170274 4.942122 8.607157 40 1 0 1.476053 5.926010 7.098851 41 1 0 1.959713 8.708924 2.426494 42 1 0 0.479561 10.958122 -0.910431 43 1 0 -1.564783 11.557502 0.433683 44 1 0 -0.944806 11.045867 4.897815 45 1 0 -0.212250 10.060384 6.175707 46 1 0 -0.492010 6.482637 3.613527 47 1 0 -2.267966 6.499879 3.599375 48 1 0 -1.364297 7.424928 2.388889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901249 0.000000 3 F 8.727644 5.419669 0.000000 4 O 4.650505 4.243978 4.788979 0.000000 5 N 5.469848 3.870620 5.516635 2.841266 0.000000 6 N 5.987054 5.179761 6.102133 3.093878 1.352269 7 N 7.658804 5.284034 5.430451 4.457800 2.190519 8 N 2.553278 5.243191 7.423698 2.767274 4.371877 9 N 9.349255 12.644051 13.133946 8.985451 10.101508 10 C 7.263358 5.821074 6.005602 4.045662 2.083408 11 C 6.608063 3.979031 5.086393 3.773160 1.344490 12 C 4.096006 3.021585 5.801626 2.419241 1.447224 13 C 4.035466 2.884462 4.879122 1.403985 2.488317 14 C 2.848650 2.997902 5.891168 2.440963 3.846011 15 C 3.717984 3.810215 5.632237 2.952155 5.045049 16 C 1.733640 4.214200 7.179386 2.945304 4.277645 17 C 1.718208 6.316250 9.540535 4.987847 5.936248 18 C 2.539790 6.325463 8.793027 4.081117 5.338752 19 C 8.192152 11.532619 12.240039 7.956189 9.109926 20 C 3.986313 7.606275 9.485941 4.748463 6.030641 21 C 4.704672 8.678568 10.823488 6.058279 6.999678 22 C 6.078954 9.901271 11.615131 6.939419 7.898174 23 C 6.761057 10.172147 11.201849 6.741600 7.946437 24 C 6.292585 9.280158 9.915510 5.595447 7.107254 25 C 4.975566 7.967168 8.986411 4.466737 6.100775 26 C 5.264344 2.374256 3.622486 2.358092 2.978482 27 C 6.429134 3.622803 2.346781 2.645313 3.597951 28 C 7.599279 4.075310 1.344366 4.029621 4.598277 29 C 7.842113 3.614905 2.351110 4.943147 5.072236 30 C 6.921826 2.342385 3.607843 4.795043 4.651275 31 C 5.598002 1.354939 4.065017 3.684364 3.641941 32 H 8.062098 6.895959 6.635585 4.773070 3.124952 33 H 6.769688 3.354348 4.881489 4.250886 2.133453 34 H 4.132126 4.782633 5.735367 0.973936 3.229645 35 H 2.847946 2.274835 6.229783 3.357118 4.116274 36 H 2.454288 7.226789 10.619344 6.050446 6.861505 37 H 4.432633 8.681713 11.345424 6.559143 7.245929 38 H 6.777954 10.755486 12.654104 7.956339 8.735993 39 H 7.115138 9.726022 9.761228 5.784383 7.439473 40 H 4.914739 7.361744 7.994564 3.630767 5.624831 41 H 6.572044 4.511424 2.587431 2.246500 3.717456 42 H 8.876328 4.501174 2.595682 5.986466 6.034166 43 H 7.360527 2.554938 4.506251 5.764466 5.385197 44 H 4.132535 2.332604 6.142811 3.360190 2.075686 45 H 3.539654 3.866588 6.737627 2.711281 2.044938 46 H 4.209265 4.652931 5.517712 2.613218 5.167177 47 H 3.468038 4.386203 6.609966 3.937028 5.954485 48 H 4.613113 3.476634 4.914468 3.345847 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466358 6.425822 0.000000 9 N 9.121991 11.216183 7.624811 0.000000 10 C 1.319992 1.359449 5.751793 9.905680 0.000000 11 C 2.203584 1.321107 5.646312 11.277258 2.087857 12 C 2.437071 3.601742 3.345033 9.963134 3.473956 13 C 3.301823 4.374588 2.956520 9.969800 4.273084 14 C 4.629219 5.867735 2.474662 10.037620 5.725453 15 C 5.747602 6.877196 3.182660 10.375785 6.759775 16 C 4.751714 6.433623 1.302750 8.885385 6.010602 17 C 6.074944 8.066746 2.305095 7.760351 7.393144 18 C 5.271982 7.377834 1.379617 6.862358 6.578234 19 C 8.198926 10.349705 6.482548 1.159762 9.067981 20 C 5.635826 7.863779 2.463308 5.387725 6.864672 21 C 6.519897 8.772234 3.726306 4.831173 7.710857 22 C 7.227660 9.482928 4.871052 3.508566 8.311941 23 C 7.153138 9.366185 5.079816 2.595338 8.142008 24 C 6.354350 8.517864 4.247549 3.509691 7.340657 25 C 5.544707 7.727624 2.868412 4.832476 6.661590 26 C 3.999047 4.278356 4.421822 11.311956 4.595094 27 C 4.340773 4.331415 5.189454 11.487482 4.671014 28 C 5.404059 4.863837 6.540565 12.802514 5.484745 29 C 6.097742 5.325594 7.210183 13.886423 6.163830 30 C 5.860394 5.278633 6.682699 13.750792 6.106263 31 C 4.879466 4.774063 5.351746 12.528688 5.370853 32 H 2.099123 2.151189 6.384402 9.622125 1.080776 33 H 3.231720 2.148384 6.122014 12.214981 3.147493 34 H 3.256586 5.001645 1.932130 8.131683 4.376089 35 H 5.106175 6.103924 3.316630 10.931519 6.142487 36 H 6.946045 8.964572 3.347759 7.718090 8.253421 37 H 6.884518 9.092626 4.065607 5.634825 8.101414 38 H 8.045831 10.285360 5.828034 3.490530 9.100199 39 H 6.616682 8.665344 4.887768 3.492553 7.480078 40 H 5.157817 7.224727 2.525040 5.646191 6.244962 41 H 4.131905 4.405685 4.940070 10.687233 4.474645 42 H 7.034185 6.032944 8.284961 14.889201 6.972300 43 H 6.659119 5.958146 7.441032 14.659782 6.880380 44 H 3.261385 3.970529 4.038093 10.876885 4.124669 45 H 2.518832 4.195166 2.735932 9.114880 3.753237 46 H 5.642720 6.904552 3.002801 9.652512 6.638798 47 H 6.654691 7.874637 3.486475 10.575520 7.730458 48 H 6.076219 6.861459 4.185274 11.332517 6.939958 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344132 1.553576 0.000000 14 C 4.760927 2.549603 1.563920 0.000000 15 C 5.838101 3.921390 2.560051 1.535504 0.000000 16 C 5.441907 2.967711 2.521315 1.506431 2.487556 17 C 7.219187 4.774183 4.810578 3.917154 4.684441 18 C 6.664620 4.354526 4.256960 3.669096 4.360132 19 C 10.323145 8.892340 8.891055 8.910297 9.277723 20 C 7.366878 5.318016 5.262205 4.931705 5.495539 21 C 8.335812 6.337898 6.492811 6.137821 6.787522 22 C 9.205806 7.409727 7.555120 7.334370 7.902878 23 C 9.208380 7.603578 7.589350 7.528765 7.943029 24 C 8.340484 6.779583 6.571210 6.589642 6.879539 25 C 7.376901 5.594098 5.323383 5.230158 5.568465 26 C 3.218083 2.512289 1.526221 2.538058 3.003940 27 C 3.600999 3.567158 2.532943 3.629294 3.682723 28 C 4.234303 4.701995 3.806366 4.779170 4.685945 29 C 4.540735 5.063718 4.350782 5.133809 5.127420 30 C 4.237535 4.383099 3.849033 4.427691 4.660359 31 C 3.580641 3.107859 2.563036 3.125061 3.626176 32 H 3.131377 4.460433 5.201297 6.634644 7.614201 33 H 1.080494 2.855930 3.535355 4.813843 5.836644 34 H 4.362716 2.651990 1.924584 2.492039 3.080521 35 H 4.876566 2.751079 2.166613 1.092193 2.154733 36 H 8.143505 5.732264 5.869609 4.953862 5.684374 37 H 8.574730 6.486756 6.781570 6.303522 7.067465 38 H 10.033880 8.262154 8.511579 8.263922 8.883470 39 H 8.593260 7.242996 6.916126 7.065053 7.216717 40 H 6.843615 5.128175 4.620102 4.608420 4.789603 41 H 3.903630 3.806580 2.724850 3.871197 3.833396 42 H 5.364321 6.108249 5.433626 6.185566 6.095489 43 H 4.894727 5.066189 4.698287 5.102181 5.373527 44 H 2.736704 1.090444 2.190117 2.809595 4.228216 45 H 3.309673 1.090355 2.180556 2.760720 4.197419 46 H 6.018521 4.219268 2.780648 2.169148 1.091988 47 H 6.795587 4.715992 3.511016 2.171889 1.092396 48 H 5.800428 4.242645 2.824540 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613939 5.702600 0.000000 20 C 3.596534 2.537556 1.474720 4.227963 0.000000 21 C 4.717019 3.034925 2.503581 3.719741 1.400148 22 C 5.972974 4.411730 3.775513 2.453606 2.420845 23 C 6.316621 5.202923 4.267032 1.435576 2.792388 24 C 5.538283 4.939195 3.764731 2.454095 2.420862 25 C 4.155605 3.756530 2.486784 3.720526 1.399737 26 C 3.866618 6.243173 5.749484 10.262259 6.751166 27 C 4.882604 7.241877 6.556932 10.503501 7.366945 28 C 6.138325 8.535595 7.910955 11.839788 8.748546 29 C 6.585645 8.991114 8.552283 12.884190 9.541134 30 C 5.873825 8.213040 7.955469 12.697154 9.080791 31 C 4.527284 6.847145 6.598106 11.453741 7.747835 32 H 6.805567 8.010023 7.106893 8.879652 7.184166 33 H 5.698558 7.610928 7.192392 11.229876 8.046750 34 H 2.457991 4.200513 3.180664 7.074638 3.776408 35 H 2.119983 4.266776 4.328938 9.790775 5.699073 36 H 3.489963 1.079757 2.208546 6.611135 2.939757 37 H 4.822919 2.753655 2.729098 4.584930 2.160950 38 H 6.859833 5.077510 4.648854 2.674877 3.403760 39 H 6.179781 5.875617 4.633398 2.675720 3.403881 40 H 3.777964 4.022724 2.686196 4.594124 2.150692 41 H 4.904754 7.145190 6.286111 9.746338 6.909140 42 H 7.650920 10.058967 9.630197 13.903078 10.613131 43 H 6.517109 8.771351 8.654340 13.588164 9.854693 44 H 3.358059 5.097020 4.952340 9.789579 6.060367 45 H 2.577497 3.928697 3.507310 8.031056 4.422316 46 H 2.771910 4.807065 4.203491 8.591524 5.103887 47 H 2.697657 4.501478 4.416754 9.467798 5.611418 48 H 3.440308 5.716737 5.412948 10.250672 6.539052 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426246 1.399036 0.000000 25 C 2.414115 2.788948 2.407747 1.386148 0.000000 26 C 8.007191 9.044283 9.000876 7.907693 6.705023 27 C 8.681520 9.584460 9.342078 8.136481 7.060631 28 C 10.064729 10.967880 10.702905 9.477269 8.425703 29 C 10.819720 11.822544 11.684546 10.514469 9.381451 30 C 10.294126 11.397378 11.421893 10.345915 9.123438 31 C 8.937379 10.064964 10.149452 9.123967 7.869196 32 H 7.940766 8.373445 8.098357 7.350660 6.863373 33 H 9.044915 10.002161 10.062775 9.176492 8.129774 34 H 5.095214 5.981319 5.821106 4.711799 3.530230 35 H 6.793312 8.061527 8.386159 7.534949 6.162569 36 H 2.942460 4.261707 5.272137 5.280895 4.280837 37 H 1.084443 2.133519 3.385783 3.873020 3.401676 38 H 2.147062 1.083879 2.157190 3.407920 3.872800 39 H 3.872794 3.408040 2.156645 1.083982 2.147729 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242452 9.030479 8.656135 7.397800 6.423754 42 H 11.897785 12.889500 12.723573 11.533895 10.422750 43 H 11.020914 12.176331 12.284292 11.254744 9.999559 44 H 6.997726 8.150150 8.470747 7.718433 6.494138 45 H 5.340756 6.428816 6.725071 6.024382 4.851033 46 H 6.462638 7.449650 7.320053 6.160139 4.928727 47 H 6.816840 7.974106 8.116849 7.144073 5.827894 48 H 7.844599 8.946750 8.938871 7.825384 6.543243 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428798 1.385003 0.000000 30 C 2.442930 2.786013 2.380966 1.390395 0.000000 31 C 1.394849 2.378990 2.720686 2.393949 1.384266 32 H 5.566431 5.501263 6.282300 7.050979 7.102983 33 H 3.044371 3.530710 3.905659 3.892690 3.446258 34 H 3.196981 3.608851 4.993296 5.876874 5.635210 35 H 2.757780 4.039492 4.998060 5.054808 4.098664 36 H 7.296748 8.317013 9.605659 10.030724 9.208121 37 H 8.305068 9.120024 10.488722 11.129230 10.479329 38 H 10.015566 10.600515 11.984766 12.809246 12.338359 39 H 8.135304 8.179790 9.467723 10.597821 10.570814 40 H 5.900533 6.141401 7.484846 8.489611 8.322648 41 H 2.145855 1.081632 2.146142 3.402920 3.867540 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868922 3.377563 2.162369 1.083405 44 H 2.750526 3.990065 4.925220 4.984127 4.055977 45 H 3.461276 4.469461 5.690258 6.121076 5.430042 46 H 3.332332 3.678553 4.771521 5.477286 5.249529 47 H 4.010731 4.743408 5.667713 5.991360 5.427284 48 H 2.669076 3.205880 3.957427 4.272396 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408638 0.000000 33 H 2.985924 4.162234 0.000000 34 H 4.435168 5.011814 4.928220 0.000000 35 H 2.823039 7.125885 4.723240 3.494279 0.000000 36 H 7.844640 8.823009 8.540649 5.240511 5.211906 37 H 9.100575 8.398337 9.217989 5.625582 6.805886 38 H 10.991386 9.119300 10.834716 7.001994 8.928467 39 H 9.425154 7.399258 9.455148 4.997849 8.072676 40 H 7.126294 6.511888 7.555942 2.755395 5.623754 41 H 3.366939 5.159981 4.110284 3.168629 4.522099 42 H 3.386795 7.810719 4.654780 6.930187 6.062225 43 H 2.135497 7.896085 3.966688 6.556835 4.571285 44 H 2.819299 5.160289 2.701174 3.632101 2.565216 45 H 4.112941 4.601899 3.798860 2.537840 3.069259 46 H 4.259596 7.385578 6.174168 2.651954 3.061315 47 H 4.434039 8.584023 6.759040 3.894336 2.513403 48 H 3.078338 7.834922 5.639200 3.746453 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726981 2.457851 0.000000 39 H 6.291332 4.956958 4.302714 0.000000 40 H 4.746937 4.297683 4.956360 2.472531 0.000000 41 H 8.220925 8.792503 10.068842 7.338587 5.459804 42 H 11.094677 12.212312 13.880681 11.576557 9.511243 43 H 9.717297 11.122330 13.085489 11.532116 9.240392 44 H 5.987264 7.000762 8.946521 8.243107 6.076023 45 H 4.834370 5.445731 7.240978 6.599244 4.560220 46 H 5.817992 6.900190 8.476777 6.381368 4.041112 47 H 5.393495 7.007551 8.908213 7.555061 5.156872 48 H 6.714565 8.126165 9.937394 8.086626 5.700709 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472691 5.980990 4.535925 0.000000 45 H 4.538774 7.176203 6.086177 1.772237 0.000000 46 H 3.518003 6.437399 6.084119 4.762089 4.409456 47 H 4.912107 6.911091 6.007963 4.909451 4.851871 48 H 3.563580 5.173856 4.576155 4.425143 4.755296 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729802 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120326203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4695781403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3658 3481. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2783 373. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000219 0.000001902 0.000000784 2 9 0.000000632 0.000001793 0.000001258 3 9 -0.000001450 -0.000000334 -0.000000442 4 8 -0.000000758 -0.000000431 0.000000522 5 7 0.000001356 0.000001149 -0.000000349 6 7 0.000001641 -0.000001992 -0.000000024 7 7 0.000000718 -0.000001803 -0.000000263 8 7 -0.000000418 0.000000718 0.000000036 9 7 0.000000186 -0.000003207 -0.000001966 10 6 0.000002742 -0.000000535 -0.000000275 11 6 0.000002296 -0.000000174 0.000000181 12 6 0.000000128 0.000000069 0.000001004 13 6 0.000000287 -0.000000072 0.000000379 14 6 -0.000000627 0.000001123 0.000000710 15 6 -0.000001311 0.000001902 0.000000052 16 6 -0.000000274 0.000000763 0.000000472 17 6 -0.000000150 0.000000713 0.000000910 18 6 0.000000364 0.000000359 0.000000020 19 6 -0.000000598 -0.000002272 -0.000001414 20 6 0.000000219 -0.000000452 0.000000049 21 6 0.000000059 -0.000000804 0.000000135 22 6 0.000000417 -0.000000852 -0.000000718 23 6 0.000000036 -0.000001842 -0.000001960 24 6 -0.000000773 -0.000001672 -0.000000990 25 6 -0.000000351 -0.000001027 -0.000000499 26 6 -0.000001478 0.000000694 -0.000000038 27 6 -0.000000621 0.000000082 -0.000000279 28 6 -0.000000731 0.000000514 -0.000000174 29 6 -0.000000905 0.000000870 0.000000460 30 6 -0.000000081 0.000001368 0.000001294 31 6 0.000000263 0.000000889 0.000000089 32 1 0.000002216 -0.000002252 -0.000000583 33 1 0.000001798 -0.000000166 0.000000776 34 1 -0.000000127 -0.000000329 -0.000000792 35 1 0.000000034 0.000001339 0.000000857 36 1 0.000000266 0.000001107 0.000000846 37 1 0.000001010 -0.000000209 -0.000000030 38 1 0.000000546 -0.000001318 -0.000000366 39 1 -0.000000939 -0.000002099 -0.000001636 40 1 -0.000000879 -0.000000949 -0.000000903 41 1 -0.000000905 -0.000000278 -0.000000705 42 1 -0.000000750 0.000001112 0.000000402 43 1 0.000000116 0.000001867 0.000001139 44 1 0.000000809 0.000001044 0.000000846 45 1 0.000000882 -0.000000166 0.000000286 46 1 -0.000001653 0.000000484 -0.000000093 47 1 -0.000001843 0.000001956 0.000000663 48 1 -0.000001617 0.000001416 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003207 RMS 0.000001051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001405 RMS 0.000000219 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 68 69 70 71 72 73 74 75 76 77 78 79 55 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= 3.68D-11 DEPred=-1.27D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00118 0.00234 0.00377 0.00482 0.00713 Eigenvalues --- 0.00903 0.01056 0.01239 0.01368 0.01602 Eigenvalues --- 0.01745 0.01750 0.01835 0.01963 0.02004 Eigenvalues --- 0.02096 0.02119 0.02127 0.02149 0.02173 Eigenvalues --- 0.02204 0.02207 0.02254 0.02334 0.02407 Eigenvalues --- 0.02439 0.02523 0.02748 0.02838 0.03017 Eigenvalues --- 0.03365 0.03741 0.04290 0.04514 0.04595 Eigenvalues --- 0.04658 0.05152 0.05348 0.05505 0.05591 Eigenvalues --- 0.05840 0.06077 0.07132 0.07394 0.07628 Eigenvalues --- 0.08226 0.08671 0.08862 0.09578 0.11390 Eigenvalues --- 0.11941 0.12539 0.13398 0.13573 0.13874 Eigenvalues --- 0.14656 0.15101 0.15271 0.15599 0.15657 Eigenvalues --- 0.15863 0.15915 0.15990 0.16677 0.17682 Eigenvalues --- 0.18130 0.18393 0.18840 0.19183 0.20593 Eigenvalues --- 0.20751 0.21521 0.21693 0.22037 0.22390 Eigenvalues --- 0.22579 0.22933 0.23105 0.23451 0.23881 Eigenvalues --- 0.24335 0.24824 0.26714 0.27050 0.27573 Eigenvalues --- 0.27755 0.28590 0.29703 0.30648 0.31355 Eigenvalues --- 0.31986 0.32272 0.33440 0.33678 0.34147 Eigenvalues --- 0.34479 0.34508 0.34763 0.35026 0.35166 Eigenvalues --- 0.35295 0.35513 0.35530 0.35606 0.35622 Eigenvalues --- 0.35780 0.35802 0.36175 0.36978 0.37034 Eigenvalues --- 0.37557 0.38105 0.39384 0.39566 0.40913 Eigenvalues --- 0.42080 0.42505 0.43437 0.44066 0.44558 Eigenvalues --- 0.45319 0.45605 0.46134 0.46731 0.47890 Eigenvalues --- 0.48168 0.48340 0.48838 0.49573 0.51007 Eigenvalues --- 0.51574 0.52210 0.52681 0.53786 0.58527 Eigenvalues --- 0.59706 0.64802 1.31617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-2.67930202D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05439 0.16083 0.09023 0.68429 0.01026 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.007731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992630 7.927627 6.675689 2 9 0 -2.010692 10.811518 2.836257 3 9 0 2.407153 9.474631 -0.004196 4 8 0 1.072929 8.393801 4.466372 5 7 0 1.118801 11.166265 5.086169 6 7 0 2.148017 10.902806 5.922794 7 7 0 2.708315 12.540785 4.467691 8 7 0 -0.510848 7.358524 6.485688 9 7 0 3.788352 4.283094 11.980804 10 6 0 3.072192 11.751586 5.513091 11 6 0 1.473274 12.138037 4.227296 12 6 0 -0.104772 10.395538 5.143721 13 6 0 -0.064918 9.168882 4.191184 14 6 0 -1.364990 8.318336 4.370706 15 6 0 -1.372415 7.102777 3.432552 16 6 0 -1.498526 7.858761 5.799095 17 6 0 -2.208935 7.236693 8.039753 18 6 0 -0.890531 7.008260 7.764945 19 6 0 2.997323 4.745860 11.270051 20 6 0 0.110089 6.430798 8.681513 21 6 0 -0.108074 6.400850 10.064235 22 6 0 0.832885 5.846114 10.916731 23 6 0 2.017505 5.318125 10.390649 24 6 0 2.251337 5.350696 9.011678 25 6 0 1.301004 5.904250 8.167965 26 6 0 0.060033 9.653237 2.749262 27 6 0 1.185285 9.327917 1.994027 28 6 0 1.309291 9.803236 0.698682 29 6 0 0.347725 10.603635 0.104557 30 6 0 -0.780533 10.934483 0.846696 31 6 0 -0.902825 10.458342 2.140731 32 1 0 4.040917 11.807717 5.989008 33 1 0 0.809274 12.516246 3.463406 34 1 0 0.910292 7.951757 5.318837 35 1 0 -2.220220 8.955215 4.134380 36 1 0 -2.757277 7.023190 8.945079 37 1 0 -1.011146 6.828691 10.485457 38 1 0 0.658490 5.828344 11.986341 39 1 0 3.170272 4.942123 8.607151 40 1 0 1.476051 5.926018 7.098850 41 1 0 1.959713 8.708918 2.426497 42 1 0 0.479572 10.958121 -0.910428 43 1 0 -1.564774 11.557502 0.433681 44 1 0 -0.944814 11.045868 4.897813 45 1 0 -0.212259 10.060385 6.175706 46 1 0 -0.492019 6.482628 3.613535 47 1 0 -2.267975 6.499890 3.599370 48 1 0 -1.364287 7.424928 2.388890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650502 4.243978 4.788980 0.000000 5 N 5.469847 3.870617 5.516638 2.841269 0.000000 6 N 5.987052 5.179758 6.102135 3.093878 1.352271 7 N 7.658802 5.284029 5.430448 4.457798 2.190519 8 N 2.553277 5.243190 7.423694 2.767270 4.371877 9 N 9.349256 12.644048 13.133925 8.985439 10.101512 10 C 7.263357 5.821071 6.005602 4.045663 2.083410 11 C 6.608061 3.979027 5.086392 3.773159 1.344490 12 C 4.096003 3.021582 5.801628 2.419242 1.447226 13 C 4.035465 2.884461 4.879122 1.403985 2.488319 14 C 2.848651 2.997903 5.891167 2.440962 3.846012 15 C 3.717985 3.810213 5.632234 2.952158 5.045052 16 C 1.733639 4.214202 7.179384 2.945302 4.277646 17 C 1.718208 6.316253 9.540533 4.987844 5.936247 18 C 2.539791 6.325464 8.793023 4.081112 5.338751 19 C 8.192152 11.532619 12.240026 7.956181 9.109931 20 C 3.986314 7.606276 9.485935 4.748458 6.030642 21 C 4.704674 8.678572 10.823484 6.058275 6.999682 22 C 6.078956 9.901274 11.615124 6.939413 7.898178 23 C 6.761057 10.172147 11.201838 6.741592 7.946441 24 C 6.292583 9.280155 9.915498 5.595438 7.107257 25 C 4.975564 7.967165 8.986401 4.466729 6.100776 26 C 5.264343 2.374255 3.622486 2.358093 2.978486 27 C 6.429133 3.622802 2.346781 2.645315 3.597956 28 C 7.599279 4.075309 1.344366 4.029623 4.598279 29 C 7.842115 3.614904 2.351110 4.943148 5.072235 30 C 6.921829 2.342385 3.607843 4.795044 4.651272 31 C 5.598004 1.354939 4.065016 3.684364 3.641941 32 H 8.062098 6.895957 6.635583 4.773070 3.124954 33 H 6.769687 3.354344 4.881486 4.250883 2.133452 34 H 4.132122 4.782634 5.735366 0.973936 3.229656 35 H 2.847947 2.274838 6.229783 3.357117 4.116274 36 H 2.454288 7.226792 10.619342 6.050443 6.861504 37 H 4.432638 8.681720 11.345421 6.559140 7.245932 38 H 6.777957 10.755491 12.654098 7.956334 8.735998 39 H 7.115135 9.726017 9.761213 5.784374 7.439476 40 H 4.914735 7.361738 7.994553 3.630758 5.624829 41 H 6.572044 4.511424 2.587428 2.246503 3.717465 42 H 8.876331 4.501173 2.595683 5.986468 6.034162 43 H 7.360531 2.554938 4.506250 5.764466 5.385191 44 H 4.132532 2.332601 6.142814 3.360192 2.075688 45 H 3.539647 3.866585 6.737627 2.711279 2.044941 46 H 4.209260 4.652937 5.517722 2.613232 5.167191 47 H 3.468039 4.386192 6.609962 3.937034 5.954485 48 H 4.613118 3.476632 4.914459 3.345844 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466358 6.425819 0.000000 9 N 9.121994 11.216185 7.624807 0.000000 10 C 1.319993 1.359449 5.751792 9.905684 0.000000 11 C 2.203584 1.321106 5.646310 11.277260 2.087858 12 C 2.437075 3.601744 3.345031 9.963137 3.473960 13 C 3.301825 4.374587 2.956518 9.969794 4.273085 14 C 4.629220 5.867733 2.474661 10.037614 5.725455 15 C 5.747605 6.877194 3.182663 10.375777 6.759778 16 C 4.751715 6.433622 1.302750 8.885381 6.010603 17 C 6.074943 8.066745 2.305095 7.760353 7.393145 18 C 5.271981 7.377832 1.379616 6.862357 6.578233 19 C 8.198931 10.349709 6.482546 1.159762 9.067987 20 C 5.635826 7.863778 2.463308 5.387724 6.864673 21 C 6.519900 8.772237 3.726307 4.831175 7.710861 22 C 7.227663 9.482931 4.871051 3.508570 8.311945 23 C 7.153141 9.366187 5.079814 2.595338 8.142012 24 C 6.354353 8.517864 4.247547 3.509687 7.340661 25 C 5.544708 7.727622 2.868410 4.832472 6.661591 26 C 3.999050 4.278356 4.421819 11.311947 4.595097 27 C 4.340777 4.331415 5.189451 11.487468 4.671018 28 C 5.404059 4.863832 6.540562 12.802499 5.484744 29 C 6.097740 5.325586 7.210182 13.886410 6.163826 30 C 5.860391 5.278624 6.682698 13.750784 6.106258 31 C 4.879466 4.774059 5.351745 12.528682 5.370852 32 H 2.099124 2.151191 6.384401 9.622129 1.080776 33 H 3.231719 2.148382 6.122011 12.214981 3.147493 34 H 3.256596 5.001651 1.932124 8.131673 4.376100 35 H 5.106176 6.103922 3.316629 10.931515 6.142488 36 H 6.946044 8.964572 3.347760 7.718096 8.253422 37 H 6.884520 9.092629 4.065609 5.634829 8.101417 38 H 8.045835 10.285365 5.828034 3.490539 9.100204 39 H 6.616686 8.665344 4.887765 3.492546 7.480081 40 H 5.157816 7.224722 2.525036 5.646185 6.244961 41 H 4.131912 4.405687 4.940068 10.687218 4.474651 42 H 7.034180 6.032933 8.284960 14.889187 6.972293 43 H 6.659114 5.958135 7.441032 14.659775 6.880373 44 H 3.261389 3.970533 4.038092 10.876890 4.124674 45 H 2.518837 4.195170 2.735928 9.114886 3.753243 46 H 5.642734 6.904563 3.002801 9.652498 6.638813 47 H 6.654694 7.874634 3.486485 10.575524 7.730461 48 H 6.076215 6.861450 4.185274 11.332503 6.939953 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344132 1.553577 0.000000 14 C 4.760927 2.549602 1.563919 0.000000 15 C 5.838099 3.921389 2.560050 1.535504 0.000000 16 C 5.441907 2.967711 2.521314 1.506431 2.487557 17 C 7.219187 4.774182 4.810577 3.917155 4.684443 18 C 6.664618 4.354525 4.256957 3.669096 4.360135 19 C 10.323148 8.892344 8.891051 8.910293 9.277719 20 C 7.366878 5.318017 5.262203 4.931705 5.495540 21 C 8.335816 6.337902 6.492811 6.137822 6.787524 22 C 9.205809 7.409731 7.555118 7.334369 7.902878 23 C 9.208382 7.603581 7.589346 7.528761 7.943026 24 C 8.340484 6.779584 6.571205 6.589637 6.879535 25 C 7.376899 5.594097 5.323377 5.230154 5.568462 26 C 3.218084 2.512291 1.526221 2.538056 3.003937 27 C 3.601000 3.567161 2.532943 3.629292 3.682721 28 C 4.234300 4.701996 3.806366 4.779170 4.685944 29 C 4.540730 5.063717 4.350783 5.133811 5.127420 30 C 4.237528 4.383097 3.849033 4.427693 4.660359 31 C 3.580639 3.107858 2.563036 3.125062 3.626173 32 H 3.131378 4.460437 5.201299 6.634645 7.614203 33 H 1.080494 2.855931 3.535353 4.813841 5.836640 34 H 4.362723 2.651997 1.924585 2.492036 3.080518 35 H 4.876565 2.751076 2.166612 1.092192 2.154730 36 H 8.143506 5.732263 5.869609 4.953862 5.684376 37 H 8.574734 6.486760 6.781571 6.303525 7.067468 38 H 10.033886 8.262159 8.511579 8.263923 8.883471 39 H 8.593259 7.242997 6.916119 7.065046 7.216710 40 H 6.843611 5.128172 4.620094 4.608413 4.789600 41 H 3.903634 3.806586 2.724852 3.871196 3.833395 42 H 5.364313 6.108247 5.433627 6.185569 6.095491 43 H 4.894719 5.066186 4.698287 5.102183 5.373527 44 H 2.736708 1.090445 2.190119 2.809595 4.228215 45 H 3.309676 1.090355 2.180554 2.760715 4.197416 46 H 6.018532 4.219277 2.780657 2.169150 1.091988 47 H 6.795582 4.715988 3.511014 2.171886 1.092396 48 H 5.800421 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735255 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717021 3.034927 2.503582 3.719741 1.400148 22 C 5.972975 4.411732 3.775513 2.453607 2.420845 23 C 6.316619 5.202923 4.267031 1.435576 2.792387 24 C 5.538280 4.939195 3.764730 2.454093 2.420861 25 C 4.155602 3.756530 2.486783 3.720525 1.399737 26 C 3.866617 6.243172 5.749482 10.262254 6.751164 27 C 4.882603 7.241876 6.556929 10.503493 7.366941 28 C 6.138325 8.535595 7.910952 11.839778 8.748543 29 C 6.585646 8.991115 8.552282 12.884182 9.541132 30 C 5.873826 8.213042 7.955469 12.697149 9.080790 31 C 4.527285 6.847146 6.598105 11.453737 7.747834 32 H 6.805568 8.010024 7.106892 8.879658 7.184167 33 H 5.698557 7.610928 7.192391 11.229878 8.046750 34 H 2.457987 4.200509 3.180659 7.074632 3.776404 35 H 2.119983 4.266777 4.328938 9.790772 5.699073 36 H 3.489964 1.079758 2.208547 6.611138 2.939759 37 H 4.822922 2.753658 2.729099 4.584931 2.160949 38 H 6.859834 5.077512 4.648855 2.674879 3.403760 39 H 6.179777 5.875616 4.633396 2.675719 3.403881 40 H 3.777959 4.022722 2.686194 4.594122 2.150692 41 H 4.904754 7.145189 6.286108 9.746329 6.909137 42 H 7.650922 10.058969 9.630196 13.903069 10.613129 43 H 6.517111 8.771355 8.654341 13.588160 9.854693 44 H 3.358059 5.097020 4.952340 9.789585 6.060370 45 H 2.577493 3.928693 3.507307 8.031061 4.422316 46 H 2.771908 4.807060 4.203488 8.591514 5.103883 47 H 2.697660 4.501485 4.416764 9.467805 5.611429 48 H 3.440310 5.716740 5.412949 10.250662 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007191 9.044281 9.000871 7.907687 6.705016 27 C 8.681519 9.584456 9.342071 8.136472 7.060623 28 C 10.064727 10.967875 10.702897 9.477259 8.425695 29 C 10.819720 11.822541 11.684539 10.514461 9.381444 30 C 10.294127 11.397378 11.421888 10.345909 9.123433 31 C 8.937382 10.064965 10.149449 9.123962 7.869191 32 H 7.940769 8.373449 8.098361 7.350663 6.863374 33 H 9.044918 10.002164 10.062776 9.176490 8.129770 34 H 5.095211 5.981316 5.821100 4.711792 3.530222 35 H 6.793315 8.061528 8.386157 7.534945 6.162565 36 H 2.942464 4.261711 5.272140 5.280897 4.280838 37 H 1.084442 2.133519 3.385782 3.873020 3.401675 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242449 9.030475 8.656127 7.397791 6.423747 42 H 11.897785 12.889497 12.723566 11.533887 10.422744 43 H 11.020917 12.176331 12.284289 11.254739 9.999554 44 H 6.997732 8.150156 8.470751 7.718435 6.494138 45 H 5.340759 6.428820 6.725074 6.024384 4.851033 46 H 6.462634 7.449644 7.320045 6.160131 4.928721 47 H 6.816851 7.974116 8.116857 7.144081 5.827903 48 H 7.844599 8.946747 8.938863 7.825374 6.543237 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566433 5.501265 6.282298 7.050974 7.102978 33 H 3.044370 3.530708 3.905654 3.892682 3.446249 34 H 3.196981 3.608851 4.993296 5.876875 5.635210 35 H 2.757778 4.039491 4.998060 5.054810 4.098667 36 H 7.296747 8.317012 9.605659 10.030725 9.208124 37 H 8.305070 9.120024 10.488722 11.129232 10.479333 38 H 10.015566 10.600512 11.984763 12.809245 12.338360 39 H 8.135296 8.179779 9.467710 10.597810 10.570804 40 H 5.900524 6.141391 7.484836 8.489603 8.322640 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162369 1.083405 44 H 2.750529 3.990069 4.925223 4.984127 4.055976 45 H 3.461276 4.469461 5.690257 6.121074 5.430040 46 H 3.332340 3.678563 4.771532 5.477298 5.249539 47 H 4.010723 4.743403 5.667708 5.991355 5.427275 48 H 2.669066 3.205870 3.957419 4.272393 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408638 0.000000 33 H 2.985921 4.162234 0.000000 34 H 4.435169 5.011823 4.928224 0.000000 35 H 2.823041 7.125886 4.723239 3.494277 0.000000 36 H 7.844642 8.823010 8.540649 5.240508 5.211907 37 H 9.100580 8.398339 9.217994 5.625581 6.805890 38 H 10.991388 9.119305 10.834722 7.001991 8.928470 39 H 9.425146 7.399263 9.455145 4.997841 8.072669 40 H 7.126287 6.511887 7.555935 2.755385 5.623748 41 H 3.366938 5.159986 4.110284 3.168630 4.522098 42 H 3.386794 7.810711 4.654770 6.930187 6.062228 43 H 2.135497 7.896077 3.966677 6.556836 4.571289 44 H 2.819299 5.160294 2.701177 3.632108 2.565214 45 H 4.112940 4.601905 3.798862 2.537845 3.069254 46 H 4.259603 7.385592 6.174177 2.651957 3.061315 47 H 4.434028 8.584027 6.759031 3.894338 2.513392 48 H 3.078333 7.834917 5.639191 3.746445 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726985 2.457851 0.000000 39 H 6.291333 4.956958 4.302716 0.000000 40 H 4.746937 4.297682 4.956361 2.472530 0.000000 41 H 8.220924 8.792502 10.068838 7.338575 5.459794 42 H 11.094679 12.212315 13.880680 11.576546 9.511234 43 H 9.717301 11.122336 13.085492 11.532107 9.240384 44 H 5.987264 7.000768 8.946529 8.243108 6.076020 45 H 4.834366 5.445734 7.240984 6.599246 4.560217 46 H 5.817987 6.900186 8.476771 6.381358 4.041106 47 H 5.393502 7.007562 8.908223 7.555067 5.156881 48 H 6.714569 8.126168 9.937392 8.086613 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472697 5.980990 4.535922 0.000000 45 H 4.538777 7.176201 6.086173 1.772237 0.000000 46 H 3.518014 6.437412 6.084128 4.762096 4.409460 47 H 4.912106 6.911087 6.007954 4.909443 4.851866 48 H 3.563569 5.173855 4.576156 4.425140 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5122363687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4697818769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3650 1034. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000001632 0.000000924 2 9 0.000000430 0.000001751 0.000001159 3 9 -0.000001398 -0.000000194 -0.000000497 4 8 -0.000000523 -0.000000295 -0.000000235 5 7 0.000001725 -0.000000275 0.000000305 6 7 0.000001256 -0.000001171 -0.000000298 7 7 0.000001906 -0.000001018 -0.000000146 8 7 -0.000000295 0.000000072 0.000000203 9 7 -0.000000226 -0.000002981 -0.000001746 10 6 0.000001585 -0.000001744 -0.000000403 11 6 0.000001424 -0.000000426 0.000000246 12 6 0.000000957 0.000000455 0.000000699 13 6 0.000000096 0.000000349 0.000000234 14 6 -0.000000546 0.000001076 0.000000557 15 6 -0.000001535 0.000001368 0.000000310 16 6 -0.000000470 0.000001168 0.000000420 17 6 0.000000219 0.000000904 0.000000672 18 6 -0.000000250 0.000000366 0.000000356 19 6 -0.000000043 -0.000002523 -0.000001702 20 6 0.000000048 -0.000000489 -0.000000240 21 6 0.000000335 -0.000000479 -0.000000171 22 6 0.000000381 -0.000001252 -0.000000638 23 6 -0.000000100 -0.000001761 -0.000001146 24 6 -0.000000510 -0.000001667 -0.000001107 25 6 -0.000000579 -0.000001069 -0.000000837 26 6 -0.000000291 0.000000521 0.000000125 27 6 -0.000000696 0.000000113 -0.000000123 28 6 -0.000000757 0.000000306 -0.000000147 29 6 -0.000000685 0.000000882 0.000000279 30 6 -0.000000259 0.000001381 0.000000955 31 6 -0.000000163 0.000001391 0.000000612 32 1 0.000002031 -0.000002127 -0.000000673 33 1 0.000001548 0.000000097 0.000000502 34 1 -0.000000303 -0.000000180 -0.000000393 35 1 -0.000000189 0.000001729 0.000000922 36 1 0.000000444 0.000001103 0.000000739 37 1 0.000000756 -0.000000139 0.000000084 38 1 0.000000739 -0.000001326 -0.000000564 39 1 -0.000000914 -0.000002108 -0.000001567 40 1 -0.000000900 -0.000000920 -0.000000831 41 1 -0.000000934 -0.000000330 -0.000000518 42 1 -0.000000814 0.000001024 0.000000386 43 1 -0.000000011 0.000001904 0.000001143 44 1 0.000001277 0.000000754 0.000000883 45 1 0.000001115 0.000000208 0.000000435 46 1 -0.000001660 0.000000727 -0.000000080 47 1 -0.000001725 0.000001758 0.000000522 48 1 -0.000001657 0.000001437 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000395 RMS 0.000000086 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 69 70 71 72 73 74 75 76 77 78 79 55 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= 8.64D-12 DEPred=-4.01D-11 R=-2.16D-01 Trust test=-2.16D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00340 0.00429 0.00452 0.00854 Eigenvalues --- 0.00894 0.01007 0.01240 0.01379 0.01472 Eigenvalues --- 0.01765 0.01782 0.01868 0.01954 0.01979 Eigenvalues --- 0.02029 0.02100 0.02125 0.02159 0.02166 Eigenvalues --- 0.02200 0.02216 0.02230 0.02274 0.02361 Eigenvalues --- 0.02445 0.02509 0.02670 0.02988 0.03226 Eigenvalues --- 0.03589 0.03775 0.04116 0.04488 0.04551 Eigenvalues --- 0.04650 0.05226 0.05266 0.05411 0.05676 Eigenvalues --- 0.06161 0.06616 0.07100 0.07559 0.08074 Eigenvalues --- 0.08944 0.09346 0.09513 0.10359 0.10897 Eigenvalues --- 0.11902 0.12553 0.13069 0.13897 0.14022 Eigenvalues --- 0.14560 0.15176 0.15265 0.15350 0.15572 Eigenvalues --- 0.15866 0.15953 0.15985 0.16286 0.17106 Eigenvalues --- 0.17426 0.18153 0.18959 0.19893 0.20075 Eigenvalues --- 0.20704 0.20801 0.21292 0.22068 0.22212 Eigenvalues --- 0.22546 0.22867 0.23050 0.23569 0.24005 Eigenvalues --- 0.24556 0.25000 0.25988 0.26851 0.27245 Eigenvalues --- 0.28104 0.28925 0.29852 0.30626 0.31697 Eigenvalues --- 0.32248 0.32732 0.33385 0.33913 0.34324 Eigenvalues --- 0.34501 0.34725 0.34788 0.35015 0.35281 Eigenvalues --- 0.35457 0.35504 0.35563 0.35587 0.35745 Eigenvalues --- 0.35902 0.36063 0.36468 0.36965 0.37113 Eigenvalues --- 0.37595 0.38532 0.39229 0.39863 0.40301 Eigenvalues --- 0.41304 0.42442 0.43566 0.43989 0.44469 Eigenvalues --- 0.45200 0.45344 0.46125 0.46299 0.47812 Eigenvalues --- 0.48315 0.48555 0.48927 0.49770 0.50739 Eigenvalues --- 0.50834 0.52028 0.52802 0.53813 0.58961 Eigenvalues --- 0.59992 0.63709 1.30529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-3.71838584D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23279 0.06780 0.18363 0.05179 0.46399 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.154947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992630 7.927624 6.675687 2 9 0 -2.010693 10.811521 2.836259 3 9 0 2.407150 9.474634 -0.004199 4 8 0 1.072930 8.393802 4.466369 5 7 0 1.118803 11.166264 5.086169 6 7 0 2.148017 10.902802 5.922793 7 7 0 2.708319 12.540780 4.467691 8 7 0 -0.510847 7.358524 6.485688 9 7 0 3.788349 4.283099 11.980811 10 6 0 3.072194 11.751580 5.513091 11 6 0 1.473277 12.138035 4.227297 12 6 0 -0.104771 10.395538 5.143721 13 6 0 -0.064918 9.168882 4.191183 14 6 0 -1.364989 8.318336 4.370706 15 6 0 -1.372413 7.102777 3.432552 16 6 0 -1.498526 7.858761 5.799094 17 6 0 -2.208935 7.236690 8.039752 18 6 0 -0.890530 7.008259 7.764945 19 6 0 2.997322 4.745864 11.270055 20 6 0 0.110090 6.430798 8.681513 21 6 0 -0.108075 6.400850 10.064235 22 6 0 0.832883 5.846115 10.916732 23 6 0 2.017505 5.318127 10.390651 24 6 0 2.251337 5.350698 9.011680 25 6 0 1.301005 5.904250 8.167967 26 6 0 0.060031 9.653238 2.749261 27 6 0 1.185283 9.327920 1.994024 28 6 0 1.309288 9.803239 0.698680 29 6 0 0.347722 10.603638 0.104556 30 6 0 -0.780536 10.934486 0.846696 31 6 0 -0.902827 10.458344 2.140731 32 1 0 4.040920 11.807708 5.989007 33 1 0 0.809278 12.516246 3.463406 34 1 0 0.910295 7.951760 5.318835 35 1 0 -2.220219 8.955215 4.134379 36 1 0 -2.757277 7.023185 8.945077 37 1 0 -1.011148 6.828689 10.485455 38 1 0 0.658488 5.828344 11.986342 39 1 0 3.170274 4.942124 8.607155 40 1 0 1.476053 5.926017 7.098852 41 1 0 1.959712 8.708921 2.426494 42 1 0 0.479567 10.958124 -0.910430 43 1 0 -1.564777 11.557504 0.433682 44 1 0 -0.944813 11.045869 4.897814 45 1 0 -0.212258 10.060384 6.175706 46 1 0 -0.492016 6.482628 3.613534 47 1 0 -2.267972 6.499888 3.599370 48 1 0 -1.364285 7.424927 2.388889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901252 0.000000 3 F 8.727643 5.419668 0.000000 4 O 4.650504 4.243978 4.788979 0.000000 5 N 5.469848 3.870618 5.516638 2.841267 0.000000 6 N 5.987052 5.179759 6.102135 3.093875 1.352270 7 N 7.658804 5.284031 5.430447 4.457794 2.190518 8 N 2.553277 5.243192 7.423696 2.767273 4.371875 9 N 9.349256 12.644051 13.133934 8.985445 10.101511 10 C 7.263357 5.821072 6.005602 4.045659 2.083409 11 C 6.608063 3.979029 5.086392 3.773157 1.344490 12 C 4.096004 3.021583 5.801629 2.419242 1.447226 13 C 4.035466 2.884462 4.879122 1.403985 2.488318 14 C 2.848650 2.997905 5.891167 2.440962 3.846012 15 C 3.717984 3.810216 5.632234 2.952156 5.045051 16 C 1.733639 4.214203 7.179385 2.945303 4.277645 17 C 1.718209 6.316254 9.540534 4.987846 5.936248 18 C 2.539791 6.325465 8.793025 4.081116 5.338751 19 C 8.192152 11.532621 12.240032 7.956185 9.109930 20 C 3.986314 7.606277 9.485938 4.748462 6.030642 21 C 4.704674 8.678573 10.823487 6.058278 6.999682 22 C 6.078955 9.901275 11.615129 6.939418 7.898177 23 C 6.761057 10.172148 11.201844 6.741596 7.946440 24 C 6.292584 9.280158 9.915504 5.595443 7.107256 25 C 4.975565 7.967168 8.986406 4.466734 6.100775 26 C 5.264343 2.374255 3.622486 2.358093 2.978487 27 C 6.429133 3.622802 2.346781 2.645314 3.597956 28 C 7.599279 4.075310 1.344366 4.029623 4.598280 29 C 7.842115 3.614904 2.351110 4.943148 5.072237 30 C 6.921829 2.342385 3.607843 4.795044 4.651274 31 C 5.598004 1.354939 4.065016 3.684365 3.641943 32 H 8.062097 6.895957 6.635583 4.773065 3.124954 33 H 6.769690 3.354346 4.881483 4.250881 2.133452 34 H 4.132125 4.782635 5.735365 0.973935 3.229651 35 H 2.847948 2.274839 6.229781 3.357117 4.116274 36 H 2.454288 7.226793 10.619343 6.050446 6.861506 37 H 4.432636 8.681719 11.345424 6.559143 7.245932 38 H 6.777957 10.755492 12.654103 7.956339 8.735998 39 H 7.115136 9.726020 9.761220 5.784379 7.439475 40 H 4.914736 7.361742 7.994558 3.630763 5.624830 41 H 6.572044 4.511424 2.587428 2.246503 3.717463 42 H 8.876331 4.501173 2.595683 5.986467 6.034165 43 H 7.360532 2.554938 4.506250 5.764467 5.385194 44 H 4.132534 2.332602 6.142814 3.360192 2.075688 45 H 3.539650 3.866586 6.737628 2.711279 2.044941 46 H 4.209259 4.652940 5.517722 2.613229 5.167188 47 H 3.468038 4.386195 6.609961 3.937032 5.954484 48 H 4.613117 3.476636 4.914458 3.345842 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466353 6.425816 0.000000 9 N 9.121992 11.216181 7.624808 0.000000 10 C 1.319993 1.359449 5.751788 9.905679 0.000000 11 C 2.203584 1.321106 5.646309 11.277259 2.087858 12 C 2.437073 3.601743 3.345030 9.963137 3.473959 13 C 3.301823 4.374585 2.956519 9.969797 4.273083 14 C 4.629218 5.867732 2.474661 10.037616 5.725452 15 C 5.747602 6.877192 3.182664 10.375779 6.759774 16 C 4.751712 6.433621 1.302750 8.885382 6.010600 17 C 6.074943 8.066745 2.305095 7.760352 7.393144 18 C 5.271978 7.377830 1.379617 6.862357 6.578231 19 C 8.198928 10.349705 6.482547 1.159762 9.067982 20 C 5.635823 7.863776 2.463308 5.387724 6.864669 21 C 6.519898 8.772236 3.726307 4.831175 7.710858 22 C 7.227661 9.482928 4.871052 3.508570 8.311941 23 C 7.153138 9.366184 5.079815 2.595338 8.142007 24 C 6.354350 8.517861 4.247548 3.509688 7.340656 25 C 5.544705 7.727619 2.868411 4.832473 6.661587 26 C 3.999050 4.278355 4.421821 11.311952 4.595097 27 C 4.340776 4.331413 5.189453 11.487475 4.671016 28 C 5.404060 4.863832 6.540565 12.802506 5.484744 29 C 6.097741 5.325588 7.210184 13.886416 6.163828 30 C 5.860392 5.278627 6.682699 13.750788 6.106260 31 C 4.879467 4.774061 5.351746 12.528686 5.370853 32 H 2.099124 2.151191 6.384396 9.622123 1.080776 33 H 3.231719 2.148382 6.122010 12.214981 3.147493 34 H 3.256589 5.001644 1.932128 8.131678 4.376091 35 H 5.106174 6.103922 3.316629 10.931516 6.142487 36 H 6.946045 8.964573 3.347760 7.718094 8.253422 37 H 6.884519 9.092629 4.065608 5.634829 8.101416 38 H 8.045833 10.285363 5.828034 3.490537 9.100202 39 H 6.616682 8.665341 4.887766 3.492547 7.480076 40 H 5.157813 7.224720 2.525038 5.646186 6.244957 41 H 4.131910 4.405683 4.940070 10.687225 4.474647 42 H 7.034182 6.032936 8.284962 14.889193 6.972295 43 H 6.659116 5.958139 7.441034 14.659779 6.880375 44 H 3.261388 3.970533 4.038091 10.876889 4.124674 45 H 2.518835 4.195169 2.735926 9.114885 3.753242 46 H 5.642729 6.904559 3.002801 9.652501 6.638807 47 H 6.654691 7.874632 3.486485 10.575525 7.730457 48 H 6.076213 6.861449 4.185275 11.332505 6.939950 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344132 1.553578 0.000000 14 C 4.760927 2.549603 1.563919 0.000000 15 C 5.838099 3.921390 2.560050 1.535504 0.000000 16 C 5.441906 2.967710 2.521315 1.506431 2.487557 17 C 7.219189 4.774183 4.810578 3.917155 4.684442 18 C 6.664618 4.354525 4.256959 3.669096 4.360135 19 C 10.323147 8.892344 8.891054 8.910294 9.277720 20 C 7.366877 5.318017 5.262205 4.931706 5.495541 21 C 8.335816 6.337902 6.492812 6.137823 6.787524 22 C 9.205809 7.409730 7.555120 7.334370 7.902879 23 C 9.208381 7.603581 7.589348 7.528763 7.943027 24 C 8.340483 6.779585 6.571207 6.589639 6.879537 25 C 7.376898 5.594098 5.323380 5.230156 5.568464 26 C 3.218084 2.512292 1.526221 2.538057 3.003937 27 C 3.600999 3.567161 2.532943 3.629293 3.682721 28 C 4.234300 4.701997 3.806367 4.779170 4.685944 29 C 4.540732 5.063718 4.350783 5.133811 5.127421 30 C 4.237531 4.383098 3.849034 4.427694 4.660361 31 C 3.580641 3.107860 2.563037 3.125063 3.626175 32 H 3.131378 4.460436 5.201296 6.634642 7.614199 33 H 1.080494 2.855932 3.535353 4.813842 5.836641 34 H 4.362718 2.651995 1.924585 2.492037 3.080519 35 H 4.876566 2.751077 2.166612 1.092192 2.154731 36 H 8.143508 5.732265 5.869610 4.953862 5.684375 37 H 8.574734 6.486760 6.781572 6.303524 7.067467 38 H 10.033885 8.262160 8.511581 8.263924 8.883472 39 H 8.593258 7.242998 6.916123 7.065049 7.216713 40 H 6.843611 5.128173 4.620098 4.608415 4.789601 41 H 3.903630 3.806585 2.724852 3.871196 3.833394 42 H 5.364315 6.108248 5.433627 6.185569 6.095492 43 H 4.894722 5.066188 4.698288 5.102184 5.373529 44 H 2.736709 1.090445 2.190119 2.809596 4.228216 45 H 3.309676 1.090355 2.180554 2.760715 4.197416 46 H 6.018530 4.219277 2.780657 2.169150 1.091988 47 H 6.795582 4.715989 3.511014 2.171886 1.092396 48 H 5.800422 4.242642 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717021 3.034926 2.503582 3.719741 1.400148 22 C 5.972975 4.411732 3.775513 2.453607 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792386 24 C 5.538282 4.939195 3.764730 2.454093 2.420861 25 C 4.155604 3.756530 2.486783 3.720525 1.399737 26 C 3.866618 6.243173 5.749484 10.262258 6.751166 27 C 4.882604 7.241877 6.556931 10.503498 7.366944 28 C 6.138326 8.535597 7.910955 11.839783 8.748546 29 C 6.585647 8.991116 8.552284 12.884187 9.541135 30 C 5.873827 8.213043 7.955471 12.697152 9.080792 31 C 4.527286 6.847147 6.598107 11.453740 7.747836 32 H 6.805565 8.010022 7.106889 8.879652 7.184162 33 H 5.698558 7.610931 7.192392 11.229877 8.046750 34 H 2.457990 4.200513 3.180663 7.074636 3.776408 35 H 2.119984 4.266778 4.328939 9.790774 5.699074 36 H 3.489964 1.079757 2.208547 6.611137 2.939759 37 H 4.822921 2.753657 2.729098 4.584931 2.160949 38 H 6.859835 5.077512 4.648855 2.674879 3.403760 39 H 6.179778 5.875616 4.633397 2.675719 3.403881 40 H 3.777960 4.022722 2.686195 4.594122 2.150692 41 H 4.904754 7.145191 6.286111 9.746335 6.909140 42 H 7.650923 10.058970 9.630198 13.903075 10.613132 43 H 6.517112 8.771356 8.654343 13.588164 9.854695 44 H 3.358059 5.097021 4.952340 9.789584 6.060370 45 H 2.577492 3.928694 3.507306 8.031060 4.422316 46 H 2.771908 4.807060 4.203488 8.591516 5.103884 47 H 2.697660 4.501484 4.416764 9.467806 5.611429 48 H 3.440310 5.716740 5.412950 10.250664 6.539051 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007193 9.044284 9.000874 7.907691 6.705020 27 C 8.681522 9.584460 9.342076 8.136477 7.060628 28 C 10.064730 10.967880 10.702902 9.477265 8.425700 29 C 10.819722 11.822545 11.684544 10.514466 9.381449 30 C 10.294129 11.397380 11.421892 10.345913 9.123436 31 C 8.937383 10.064967 10.149451 9.123966 7.869195 32 H 7.940766 8.373444 8.098355 7.350656 6.863368 33 H 9.044919 10.002164 10.062776 9.176490 8.129771 34 H 5.095215 5.981319 5.821104 4.711796 3.530226 35 H 6.793315 8.061529 8.386159 7.534947 6.162567 36 H 2.942463 4.261710 5.272139 5.280897 4.280838 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242453 9.030479 8.656133 7.397796 6.423752 42 H 11.897787 12.889501 12.723571 11.533892 10.422748 43 H 11.020918 12.176333 12.284292 11.254743 9.999558 44 H 6.997731 8.150155 8.470751 7.718436 6.494139 45 H 5.340759 6.428819 6.725073 6.024384 4.851032 46 H 6.462634 7.449645 7.320046 6.160133 4.928722 47 H 6.816851 7.974115 8.116858 7.144082 5.827904 48 H 7.844599 8.946748 8.938865 7.825376 6.543238 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566432 5.501263 6.282298 7.050976 7.102980 33 H 3.044369 3.530706 3.905653 3.892683 3.446251 34 H 3.196982 3.608851 4.993296 5.876875 5.635211 35 H 2.757777 4.039490 4.998059 5.054809 4.098666 36 H 7.296749 8.317014 9.605661 10.030726 9.208124 37 H 8.305071 9.120026 10.488724 11.129233 10.479334 38 H 10.015569 10.600517 11.984767 12.809248 12.338362 39 H 8.135301 8.179785 9.467717 10.597817 10.570810 40 H 5.900529 6.141397 7.484842 8.489608 8.322644 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750530 3.990069 4.925224 4.984129 4.055977 45 H 3.461276 4.469462 5.690258 6.121076 5.430041 46 H 3.332341 3.678564 4.771533 5.477299 5.249540 47 H 4.010724 4.743403 5.667709 5.991355 5.427277 48 H 2.669067 3.205870 3.957420 4.272394 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408639 0.000000 33 H 2.985923 4.162234 0.000000 34 H 4.435170 5.011814 4.928220 0.000000 35 H 2.823040 7.125884 4.723240 3.494278 0.000000 36 H 7.844643 8.823009 8.540653 5.240512 5.211908 37 H 9.100580 8.398337 9.217995 5.625584 6.805890 38 H 10.991390 9.119302 10.834722 7.001996 8.928471 39 H 9.425151 7.399255 9.455145 4.997845 8.072672 40 H 7.126291 6.511881 7.555936 2.755390 5.623750 41 H 3.366938 5.159981 4.110280 3.168629 4.522097 42 H 3.386794 7.810714 4.654771 6.930187 6.062227 43 H 2.135497 7.896080 3.966681 6.556837 4.571288 44 H 2.819301 5.160294 2.701179 3.632107 2.565215 45 H 4.112941 4.601904 3.798863 2.537844 3.069255 46 H 4.259605 7.385585 6.174176 2.651957 3.061315 47 H 4.434030 8.584022 6.759032 3.894339 2.513393 48 H 3.078335 7.834913 5.639193 3.746446 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726985 2.457852 0.000000 39 H 6.291333 4.956958 4.302716 0.000000 40 H 4.746937 4.297682 4.956361 2.472530 0.000000 41 H 8.220926 8.792505 10.068843 7.338582 5.459800 42 H 11.094680 12.212316 13.880683 11.576553 9.511240 43 H 9.717302 11.122336 13.085493 11.532113 9.240389 44 H 5.987266 7.000767 8.946528 8.243109 6.076022 45 H 4.834368 5.445734 7.240984 6.599246 4.560218 46 H 5.817986 6.900185 8.476771 6.381361 4.041107 47 H 5.393500 7.007560 8.908223 7.555068 5.156881 48 H 6.714568 8.126167 9.937393 8.086616 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472696 5.980991 4.535924 0.000000 45 H 4.538777 7.176202 6.086175 1.772237 0.000000 46 H 3.518013 6.437413 6.084130 4.762097 4.409459 47 H 4.912105 6.911088 6.007957 4.909445 4.851866 48 H 3.563568 5.173856 4.576159 4.425142 4.755290 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5120740940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4696196065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3650 1034. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 2 cycles NFock= 2 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 0.000000136 0.000001638 0.000001078 2 9 0.000000413 0.000001687 0.000001133 3 9 -0.000001247 -0.000000194 -0.000000576 4 8 -0.000000351 -0.000000219 -0.000000356 5 7 0.000001509 -0.000000334 0.000000251 6 7 0.000001417 -0.000000952 -0.000000311 7 7 0.000001980 -0.000001011 -0.000000191 8 7 -0.000000195 0.000000185 0.000000072 9 7 -0.000000037 -0.000003093 -0.000001878 10 6 0.000001802 -0.000001636 -0.000000181 11 6 0.000001341 -0.000000628 0.000000209 12 6 0.000000968 0.000000338 0.000000398 13 6 -0.000000127 0.000000460 0.000000228 14 6 -0.000000418 0.000001160 0.000000484 15 6 -0.000001432 0.000001300 0.000000357 16 6 -0.000000408 0.000000988 0.000000486 17 6 0.000000142 0.000001020 0.000000587 18 6 -0.000000122 0.000000232 0.000000201 19 6 -0.000000214 -0.000002435 -0.000001519 20 6 -0.000000063 -0.000000441 -0.000000290 21 6 0.000000375 -0.000000493 -0.000000247 22 6 0.000000397 -0.000001273 -0.000000614 23 6 -0.000000124 -0.000001812 -0.000001174 24 6 -0.000000546 -0.000001694 -0.000001166 25 6 -0.000000565 -0.000000988 -0.000000795 26 6 -0.000000250 0.000000576 0.000000344 27 6 -0.000000743 0.000000094 -0.000000153 28 6 -0.000001013 0.000000292 -0.000000064 29 6 -0.000000621 0.000000896 0.000000380 30 6 -0.000000219 0.000001393 0.000000820 31 6 -0.000000102 0.000001331 0.000000780 32 1 0.000002041 -0.000002113 -0.000000683 33 1 0.000001564 0.000000100 0.000000566 34 1 -0.000000412 -0.000000320 -0.000000212 35 1 -0.000000202 0.000001611 0.000000957 36 1 0.000000368 0.000001133 0.000000803 37 1 0.000000746 -0.000000083 0.000000183 38 1 0.000000709 -0.000001292 -0.000000577 39 1 -0.000000937 -0.000002102 -0.000001577 40 1 -0.000000881 -0.000000881 -0.000000870 41 1 -0.000000914 -0.000000358 -0.000000538 42 1 -0.000000808 0.000001030 0.000000360 43 1 -0.000000027 0.000001916 0.000001160 44 1 0.000001213 0.000000752 0.000000853 45 1 0.000001070 0.000000190 0.000000451 46 1 -0.000001792 0.000000795 -0.000000080 47 1 -0.000001782 0.000001742 0.000000541 48 1 -0.000001642 0.000001498 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000289 RMS 0.000000052 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 70 71 72 73 74 75 76 77 78 79 55 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 160 161 162 163 164 165 166 167 168 DE= -8.19D-12 DEPred=-4.15D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00004 0.00162 0.00276 0.00325 0.00534 Eigenvalues --- 0.00724 0.00962 0.01205 0.01257 0.01418 Eigenvalues --- 0.01434 0.01649 0.01795 0.01906 0.01955 Eigenvalues --- 0.02034 0.02085 0.02120 0.02138 0.02164 Eigenvalues --- 0.02190 0.02202 0.02231 0.02254 0.02285 Eigenvalues --- 0.02335 0.02516 0.02637 0.02845 0.03015 Eigenvalues --- 0.03229 0.03644 0.03846 0.04062 0.04542 Eigenvalues --- 0.04590 0.04966 0.05200 0.05431 0.05501 Eigenvalues --- 0.05839 0.06497 0.07166 0.07502 0.07769 Eigenvalues --- 0.08120 0.08797 0.09579 0.10270 0.11217 Eigenvalues --- 0.11616 0.12379 0.13274 0.13619 0.14150 Eigenvalues --- 0.14228 0.14685 0.14981 0.15380 0.15566 Eigenvalues --- 0.15820 0.15868 0.15951 0.16221 0.16810 Eigenvalues --- 0.17328 0.18455 0.18917 0.20193 0.20568 Eigenvalues --- 0.20912 0.21397 0.21526 0.21755 0.22326 Eigenvalues --- 0.22329 0.22950 0.23028 0.23602 0.23975 Eigenvalues --- 0.24955 0.25319 0.26334 0.27024 0.27581 Eigenvalues --- 0.28622 0.29293 0.30040 0.30403 0.31348 Eigenvalues --- 0.31941 0.32392 0.33031 0.33683 0.34133 Eigenvalues --- 0.34427 0.34572 0.34671 0.34999 0.35182 Eigenvalues --- 0.35222 0.35413 0.35537 0.35555 0.35619 Eigenvalues --- 0.35853 0.35962 0.36081 0.36276 0.36981 Eigenvalues --- 0.37724 0.38557 0.39191 0.39496 0.41384 Eigenvalues --- 0.42870 0.43245 0.43787 0.44259 0.45058 Eigenvalues --- 0.45244 0.45825 0.46109 0.47150 0.47902 Eigenvalues --- 0.48263 0.48297 0.49461 0.49734 0.50771 Eigenvalues --- 0.51968 0.52479 0.53295 0.54338 0.59989 Eigenvalues --- 0.60528 0.65065 1.25632 Eigenvalue 1 is 3.88D-05 Eigenvector: D13 D62 D60 D56 D54 1 0.20895 0.19062 0.18382 0.18303 0.17623 D18 D42 D19 D17 D43 1 -0.17431 0.17233 -0.17178 -0.17166 0.16979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-1.22684378D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.91775 0.46989 -0.01346 -0.30466 -0.06951 Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65316 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95456 0.00000 0.00000 0.00001 0.00001 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86923 0.00000 0.00000 -0.00001 -0.00001 1.86923 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92672 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00000 0.00001 0.00001 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98468 A40 2.14566 0.00000 0.00000 0.00000 0.00001 2.14567 A41 2.15276 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2.04270 D51 -1.06640 0.00000 0.00000 0.00000 -0.00001 -1.06641 D52 -2.13161 0.00000 0.00000 -0.00002 -0.00002 -2.13163 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00614 0.00000 0.00000 0.00003 0.00003 1.00617 D55 3.10287 0.00000 0.00000 0.00003 0.00003 3.10290 D56 -1.08934 0.00000 0.00000 0.00003 0.00003 -1.08931 D57 -1.13241 0.00000 0.00000 0.00003 0.00003 -1.13239 D58 0.96433 0.00000 0.00000 0.00002 0.00002 0.96435 D59 3.05530 0.00000 0.00000 0.00003 0.00003 3.05533 D60 3.08407 0.00000 0.00000 0.00003 0.00003 3.08410 D61 -1.10238 0.00000 0.00000 0.00003 0.00003 -1.10235 D62 0.98860 0.00000 0.00000 0.00003 0.00003 0.98863 D63 2.36914 0.00000 0.00000 -0.00003 -0.00003 2.36911 D64 -0.78764 0.00000 0.00000 -0.00003 -0.00003 -0.78767 D65 -1.76538 0.00000 0.00000 -0.00003 -0.00003 -1.76542 D66 1.36103 0.00000 0.00000 -0.00003 -0.00003 1.36099 D67 0.30913 0.00000 0.00000 -0.00004 -0.00004 0.30909 D68 -2.84765 0.00000 0.00000 -0.00003 -0.00003 -2.84768 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02657 0.00000 0.00000 0.00000 0.00000 -0.02657 D73 2.83219 0.00000 0.00000 0.00003 0.00003 2.83222 D74 -0.30739 0.00000 0.00000 0.00002 0.00002 -0.30737 D75 -0.32080 0.00000 0.00000 0.00002 0.00002 -0.32078 D76 2.82280 0.00000 0.00000 0.00002 0.00002 2.82282 D77 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D78 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02835 D79 -0.01149 0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13573 0.00000 0.00000 0.00000 0.00001 -3.13573 D82 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00034 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D85 0.00728 0.00000 0.00000 0.00001 0.00002 0.00729 D86 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D94 0.00261 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00430 0.00000 0.00000 -0.00001 -0.00001 -0.00431 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00321 D101 -3.10929 0.00000 0.00000 0.00002 0.00002 -3.10927 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02270 0.00000 0.00000 -0.00001 -0.00001 -0.02271 D106 3.10818 0.00000 0.00000 -0.00002 -0.00002 3.10816 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00001 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00001 0.00001 -3.14024 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13188 0.00000 0.00000 -0.00001 -0.00001 3.13187 D122 0.00082 0.00000 0.00000 0.00000 -0.00001 0.00081 D123 -0.00870 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.530944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992623 7.927659 6.675700 2 9 0 -2.010706 10.811509 2.836263 3 9 0 2.407170 9.474717 -0.004191 4 8 0 1.072935 8.393781 4.466339 5 7 0 1.118798 11.166264 5.086157 6 7 0 2.148037 10.902806 5.922751 7 7 0 2.708294 12.540782 4.467628 8 7 0 -0.510851 7.358512 6.485687 9 7 0 3.788311 4.283059 11.980825 10 6 0 3.072199 11.751587 5.513019 11 6 0 1.473245 12.138029 4.227268 12 6 0 -0.104762 10.395516 5.143726 13 6 0 -0.064919 9.168869 4.191173 14 6 0 -1.364985 8.318310 4.370705 15 6 0 -1.372389 7.102735 3.432572 16 6 0 -1.498527 7.858757 5.799098 17 6 0 -2.208925 7.236731 8.039767 18 6 0 -0.890526 7.008274 7.764954 19 6 0 2.997289 4.745831 11.270072 20 6 0 0.110091 6.430808 8.681522 21 6 0 -0.108078 6.400858 10.064244 22 6 0 0.832866 5.846100 10.916741 23 6 0 2.017486 5.318106 10.390667 24 6 0 2.251328 5.350693 9.011701 25 6 0 1.301004 5.904254 8.167982 26 6 0 0.060025 9.653234 2.749254 27 6 0 1.185289 9.327943 1.994020 28 6 0 1.309297 9.803290 0.698686 29 6 0 0.347727 10.603689 0.104570 30 6 0 -0.780542 10.934512 0.846708 31 6 0 -0.902839 10.458347 2.140734 32 1 0 4.040943 11.807711 5.988899 33 1 0 0.809222 12.516240 3.463396 34 1 0 0.910314 7.951726 5.318799 35 1 0 -2.220222 8.955174 4.134366 36 1 0 -2.757261 7.023251 8.945101 37 1 0 -1.011152 6.828704 10.485461 38 1 0 0.658460 5.828320 11.986349 39 1 0 3.170262 4.942115 8.607175 40 1 0 1.476062 5.926034 7.098869 41 1 0 1.959725 8.708953 2.426485 42 1 0 0.479578 10.958201 -0.910406 43 1 0 -1.564785 11.557531 0.433700 44 1 0 -0.944817 11.045838 4.897845 45 1 0 -0.212222 10.060346 6.175710 46 1 0 -0.492004 6.482580 3.613587 47 1 0 -2.267956 6.499854 3.599377 48 1 0 -1.364227 7.424866 2.388904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901227 0.000000 3 F 8.727663 5.419670 0.000000 4 O 4.650517 4.243983 4.788971 0.000000 5 N 5.469826 3.870616 5.516600 2.841292 0.000000 6 N 5.987055 5.179757 6.102067 3.093895 1.352269 7 N 7.658782 5.284004 5.430340 4.457804 2.190519 8 N 2.553278 5.243191 7.423725 2.767296 4.371890 9 N 9.349253 12.644061 13.133982 8.985478 10.101548 10 C 7.263355 5.821057 6.005498 4.045672 2.083408 11 C 6.608026 3.979003 5.086324 3.773168 1.344488 12 C 4.095974 3.021599 5.801614 2.419249 1.447227 13 C 4.035458 2.884464 4.879124 1.403990 2.488327 14 C 2.848652 2.997917 5.891192 2.440961 3.846023 15 C 3.718002 3.810254 5.632291 2.952132 5.045059 16 C 1.733639 4.214197 7.179412 2.945320 4.277649 17 C 1.718209 6.316231 9.540554 4.987860 5.936227 18 C 2.539795 6.325456 8.793051 4.081135 5.338747 19 C 8.192151 11.532632 12.240082 7.956222 9.109967 20 C 3.986317 7.606272 9.485967 4.748484 6.030646 21 C 4.704674 8.678568 10.823515 6.058306 6.999691 22 C 6.078954 9.901278 11.615165 6.939452 7.898203 23 C 6.761061 10.172159 11.201890 6.741633 7.946472 24 C 6.292589 9.280166 9.915552 5.595472 7.107277 25 C 4.975572 7.967171 8.986447 4.466757 6.100787 26 C 5.264338 2.374258 3.622488 2.358090 2.978485 27 C 6.429143 3.622806 2.346781 2.645306 3.597937 28 C 7.599290 4.075311 1.344366 4.029614 4.598248 29 C 7.842119 3.614905 2.351109 4.943142 5.072203 30 C 6.921822 2.342384 3.607843 4.795041 4.651250 31 C 5.597991 1.354937 4.065020 3.684366 3.641933 32 H 8.062106 6.895940 6.635451 4.773069 3.124953 33 H 6.769638 3.354311 4.881440 4.250895 2.133454 34 H 4.132152 4.782646 5.735356 0.973933 3.229682 35 H 2.847941 2.274851 6.229794 3.357119 4.116295 36 H 2.454288 7.226766 10.619362 6.050460 6.861476 37 H 4.432630 8.681709 11.345444 6.559170 7.245937 38 H 6.777951 10.755496 12.654139 7.956376 8.736029 39 H 7.115140 9.726029 9.761272 5.784402 7.439496 40 H 4.914745 7.361740 7.994596 3.630771 5.624825 41 H 6.572063 4.511428 2.587428 2.246495 3.717444 42 H 8.876337 4.501173 2.595681 5.986460 6.034124 43 H 7.360520 2.554937 4.506250 5.764465 5.385171 44 H 4.132471 2.332627 6.142817 3.360197 2.075686 45 H 3.539629 3.866613 6.737607 2.711276 2.044944 46 H 4.209262 4.652989 5.517826 2.613218 5.167208 47 H 3.468074 4.386216 6.610016 3.937021 5.954495 48 H 4.613144 3.476696 4.914491 3.345787 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466387 6.425837 0.000000 9 N 9.122051 11.216263 7.624812 0.000000 10 C 1.319994 1.359448 5.751821 9.905768 0.000000 11 C 2.203583 1.321109 5.646315 11.277310 2.087857 12 C 2.437073 3.601744 3.345021 9.963136 3.473959 13 C 3.301829 4.374579 2.956525 9.969814 4.273082 14 C 4.629232 5.867731 2.474652 10.037611 5.725459 15 C 5.747602 6.877185 3.182638 10.375743 6.759767 16 C 4.751732 6.433624 1.302749 8.885383 6.010616 17 C 6.074947 8.066733 2.305092 7.760346 7.393149 18 C 5.271998 7.377839 1.379617 6.862353 6.578254 19 C 8.198989 10.349784 6.482552 1.159761 9.068070 20 C 5.635851 7.863800 2.463310 5.387720 6.864706 21 C 6.519936 8.772271 3.726312 4.831170 7.710909 22 C 7.227717 9.482988 4.871058 3.508566 8.312016 23 C 7.153195 9.366251 5.079824 2.595332 8.142085 24 C 6.354388 8.517910 4.247554 3.509681 7.340712 25 C 5.544732 7.727651 2.868415 4.832468 6.661627 26 C 3.999038 4.278325 4.421830 11.311976 4.595070 27 C 4.340738 4.331353 5.189472 11.487509 4.670957 28 C 5.404005 4.863741 6.540586 12.802544 5.484659 29 C 6.097689 5.325493 7.210200 13.886448 6.163744 30 C 5.860357 5.278555 6.682708 13.750811 6.106200 31 C 4.879451 4.774019 5.351752 12.528706 5.370820 32 H 2.099124 2.151189 6.384435 9.622234 1.080776 33 H 3.231721 2.148385 6.122009 12.215025 3.147493 34 H 3.256623 5.001666 1.932159 8.131702 4.376119 35 H 5.106201 6.103927 3.316624 10.931517 6.142503 36 H 6.946042 8.964553 3.347757 7.718083 8.253421 37 H 6.884556 9.092658 4.065610 5.634826 8.101464 38 H 8.045898 10.285433 5.828040 3.490534 9.100287 39 H 6.616715 8.665392 4.887768 3.492543 7.480129 40 H 5.157816 7.224729 2.525036 5.646182 6.244969 41 H 4.131868 4.405625 4.940097 10.687268 4.474585 42 H 7.034121 6.032825 8.284980 14.889227 6.972197 43 H 6.659083 5.958067 7.441041 14.659798 6.880317 44 H 3.261386 3.970538 4.038062 10.876869 4.124675 45 H 2.518839 4.195178 2.735905 9.114860 3.753249 46 H 5.642734 6.904571 3.002760 9.652443 6.638811 47 H 6.654702 7.874627 3.486474 10.575502 7.730459 48 H 6.076195 6.861422 4.185246 11.332456 6.939920 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344124 1.553579 0.000000 14 C 4.760922 2.549610 1.563922 0.000000 15 C 5.838095 3.921395 2.560051 1.535504 0.000000 16 C 5.441897 2.967700 2.521318 1.506429 2.487554 17 C 7.219158 4.774147 4.810570 3.917149 4.684442 18 C 6.664609 4.354500 4.256959 3.669091 4.360120 19 C 10.323196 8.892343 8.891073 8.910292 9.277688 20 C 7.366881 5.317995 5.262208 4.931699 5.495518 21 C 8.335826 6.337886 6.492820 6.137819 6.787503 22 C 9.205840 7.409725 7.555135 7.334368 7.902852 23 C 9.208422 7.603579 7.589368 7.528763 7.943000 24 C 8.340512 6.779574 6.571221 6.589636 6.879510 25 C 7.376913 5.594081 5.323388 5.230151 5.568438 26 C 3.218061 2.512296 1.526221 2.538066 3.003961 27 C 3.600958 3.567155 2.532945 3.629309 3.682757 28 C 4.234238 4.701986 3.806367 4.779192 4.685997 29 C 4.540664 5.063712 4.350783 5.133834 5.127482 30 C 4.237475 4.383099 3.849034 4.427713 4.660417 31 C 3.580605 3.107867 2.563039 3.125078 3.626217 32 H 3.131378 4.460435 5.201290 6.634646 7.614183 33 H 1.080496 2.855932 3.535347 4.813834 5.836644 34 H 4.362736 2.652007 1.924592 2.492037 3.080482 35 H 4.876566 2.751103 2.166616 1.092192 2.154731 36 H 8.143469 5.732223 5.869600 4.953858 5.684379 37 H 8.574738 6.486742 6.781576 6.303519 7.067448 38 H 10.033924 8.262159 8.511598 8.263922 8.883444 39 H 8.593290 7.242986 6.916134 7.065043 7.216680 40 H 6.843608 5.128143 4.620096 4.608406 4.789575 41 H 3.903594 3.806574 2.724855 3.871213 3.833423 42 H 5.364239 6.108239 5.433627 6.185594 6.095560 43 H 4.894667 5.066191 4.698288 5.102204 5.373589 44 H 2.736710 1.090444 2.190118 2.809595 4.228227 45 H 3.309681 1.090356 2.180554 2.760724 4.197411 46 H 6.018547 4.219283 2.780674 2.169153 1.091988 47 H 6.795576 4.715995 3.511016 2.171886 1.092397 48 H 5.800408 4.242648 2.824521 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735259 6.613934 5.702596 0.000000 20 C 3.596535 2.537558 1.474720 4.227960 0.000000 21 C 4.717022 3.034922 2.503581 3.719736 1.400148 22 C 5.972977 4.411726 3.775512 2.453602 2.420845 23 C 6.316626 5.202923 4.267033 1.435571 2.792389 24 C 5.538286 4.939195 3.764730 2.454090 2.420860 25 C 4.155607 3.756533 2.486784 3.720522 1.399735 26 C 3.866624 6.243168 5.749487 10.262283 6.751173 27 C 4.882621 7.241886 6.556947 10.503535 7.366962 28 C 6.138345 8.535606 7.910972 11.839823 8.748566 29 C 6.585663 8.991119 8.552296 12.884220 9.541149 30 C 5.873834 8.213035 7.955474 12.697176 9.080798 31 C 4.527288 6.847135 6.598106 11.453762 7.747839 32 H 6.805586 8.010042 7.106923 8.879761 7.184212 33 H 5.698540 7.610886 7.192373 11.229919 8.046745 34 H 2.458016 4.200540 3.180691 7.074664 3.776434 35 H 2.119978 4.266770 4.328935 9.790776 5.699072 36 H 3.489960 1.079758 2.208546 6.611125 2.939757 37 H 4.822918 2.753646 2.729094 4.584928 2.160949 38 H 6.859835 5.077502 4.648852 2.674874 3.403759 39 H 6.179781 5.875616 4.633394 2.675718 3.403877 40 H 3.777962 4.022728 2.686195 4.594121 2.150689 41 H 4.904779 7.145209 6.286135 9.746380 6.909167 42 H 7.650940 10.058975 9.630211 13.903110 10.613147 43 H 6.517117 8.771344 8.654343 13.588184 9.854698 44 H 3.358025 5.096953 4.952291 9.789564 6.060325 45 H 2.577482 3.928656 3.507270 8.031037 4.422277 46 H 2.771896 4.807039 4.203453 8.591462 5.103838 47 H 2.697668 4.501504 4.416768 9.467786 5.611424 48 H 3.440308 5.716744 5.412934 10.250619 6.539023 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407681 1.399592 0.000000 24 C 2.788816 2.426240 1.399033 0.000000 25 C 2.414113 2.788945 2.407747 1.386148 0.000000 26 C 8.007202 9.044302 9.000899 7.907712 6.705035 27 C 8.681541 9.584487 9.342111 8.136510 7.060655 28 C 10.064749 10.967907 10.702939 9.477302 8.425731 29 C 10.819735 11.822566 11.684574 10.514497 9.381474 30 C 10.294134 11.397393 11.421914 10.345935 9.123452 31 C 8.937387 10.064979 10.149472 9.123984 7.869207 32 H 7.940836 8.373542 8.098451 7.350724 6.863416 33 H 9.044917 10.002183 10.062808 9.176514 8.129781 34 H 5.095249 5.981355 5.821136 4.711816 3.530244 35 H 6.793316 8.061532 8.386164 7.534948 6.162565 36 H 2.942453 4.261697 5.272134 5.280895 4.280840 37 H 1.084443 2.133521 3.385785 3.873017 3.401673 38 H 2.147060 1.083879 2.157190 3.407915 3.872796 39 H 3.872789 3.408035 2.156642 1.083981 2.147725 40 H 3.395351 3.872498 3.390967 2.142658 1.083569 41 H 8.242481 9.030515 8.656176 7.397838 6.423787 42 H 11.897801 12.889522 12.723603 11.533926 10.422776 43 H 11.020919 12.176343 12.284311 11.254761 9.999571 44 H 6.997689 8.150125 8.470728 7.718408 6.494105 45 H 5.340730 6.428799 6.725050 6.024347 4.850990 46 H 6.462589 7.449593 7.319997 6.160086 4.928676 47 H 6.816846 7.974103 8.116845 7.144071 5.827896 48 H 7.844575 8.946716 8.938828 7.825335 6.543200 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428798 1.385002 0.000000 30 C 2.442930 2.786014 2.380966 1.390396 0.000000 31 C 1.394852 2.378995 2.720689 2.393951 1.384266 32 H 5.566397 5.501188 6.282193 7.050876 7.102909 33 H 3.044355 3.530684 3.905610 3.892626 3.446196 34 H 3.196980 3.608842 4.993288 5.876870 5.635211 35 H 2.757780 4.039498 4.998070 5.054821 4.098677 36 H 7.296741 8.317021 9.605669 10.030727 9.208113 37 H 8.305076 9.120039 10.488737 11.129239 10.479331 38 H 10.015588 10.600545 11.984795 12.809269 12.338375 39 H 8.135321 8.179819 9.467757 10.597850 10.570833 40 H 5.900536 6.141418 7.484869 8.489630 8.322657 41 H 2.145858 1.081632 2.146141 3.402919 3.867541 42 H 3.907950 3.404623 2.147424 1.083162 2.162386 43 H 3.410007 3.868923 3.377562 2.162370 1.083405 44 H 2.750545 3.990077 4.925230 4.984140 4.055995 45 H 3.461280 4.469450 5.690245 6.121070 5.430047 46 H 3.332395 3.678641 4.771629 5.477398 5.249625 47 H 4.010738 4.743434 5.667754 5.991405 5.427318 48 H 2.669077 3.205880 3.957457 4.272456 3.877714 31 32 33 34 35 31 C 0.000000 32 H 6.408599 0.000000 33 H 2.985885 4.162235 0.000000 34 H 4.435174 5.011836 4.928238 0.000000 35 H 2.823047 7.125901 4.723232 3.494288 0.000000 36 H 7.844627 8.823026 8.540598 5.240538 5.211901 37 H 9.100577 8.398408 9.217983 5.625620 6.805890 38 H 10.991403 9.119414 10.834746 7.002035 8.928475 39 H 9.425170 7.399316 9.455175 4.997854 8.072669 40 H 7.126298 6.511895 7.555935 2.755385 5.623742 41 H 3.366944 5.159900 4.110265 3.168618 4.522106 42 H 3.386795 7.810595 4.654706 6.930182 6.062240 43 H 2.135496 7.896013 3.966622 6.556839 4.571301 44 H 2.819321 5.160296 2.701181 3.632113 2.565236 45 H 4.112954 4.601912 3.798869 2.537846 3.069293 46 H 4.259672 7.385576 6.174204 2.651911 3.061318 47 H 4.434056 8.584019 6.759025 3.894322 2.513382 48 H 3.078388 7.834868 5.639193 3.746385 2.474107 36 37 38 39 40 36 H 0.000000 37 H 2.336548 0.000000 38 H 4.726965 2.457852 0.000000 39 H 6.291331 4.956954 4.302710 0.000000 40 H 4.746944 4.297679 4.956357 2.472529 0.000000 41 H 8.220944 8.792528 10.068880 7.338624 5.459830 42 H 11.094682 12.212321 13.880704 11.576589 9.511265 43 H 9.717286 11.122329 13.085502 11.532133 9.240399 44 H 5.987189 7.000719 8.946500 8.243084 6.075981 45 H 4.834325 5.445710 7.240971 6.599205 4.560160 46 H 5.817968 6.900142 8.476718 6.381312 4.041065 47 H 5.393527 7.007557 8.908208 7.555052 5.156877 48 H 6.714578 8.126149 9.937362 8.086565 5.700658 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950532 2.518975 0.000000 44 H 4.472697 5.981000 4.535943 0.000000 45 H 4.538756 7.176194 6.086187 1.772238 0.000000 46 H 3.518085 6.437520 6.084215 4.762108 4.409440 47 H 4.912137 6.911146 6.008000 4.909449 4.851870 48 H 3.563558 5.173926 4.576240 4.425170 4.755289 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774409 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320490 0.0729799 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118632033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694086291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000027 0.000014 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3135 1660. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2952 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000868 0.000001307 0.000001551 2 9 -0.000000230 0.000001452 0.000001921 3 9 -0.000001408 -0.000000361 -0.000000356 4 8 -0.000001748 0.000002125 -0.000000779 5 7 0.000000012 -0.000002829 -0.000000773 6 7 0.000002943 -0.000000791 0.000000102 7 7 -0.000001056 -0.000002045 -0.000001042 8 7 0.000001511 0.000000076 0.000001072 9 7 0.000002155 -0.000004662 0.000000602 10 6 0.000002337 -0.000002871 0.000000094 11 6 0.000003173 0.000002936 -0.000000638 12 6 0.000000636 -0.000000431 0.000000755 13 6 0.000003000 -0.000002747 0.000001292 14 6 -0.000000724 0.000002769 -0.000001078 15 6 -0.000001976 0.000000741 -0.000000095 16 6 0.000000695 0.000000710 0.000000281 17 6 -0.000000474 0.000000825 0.000001911 18 6 -0.000001029 0.000000788 -0.000001193 19 6 0.000000197 -0.000002252 -0.000002392 20 6 -0.000001115 -0.000000182 0.000000943 21 6 -0.000000770 -0.000001416 -0.000000752 22 6 -0.000000742 0.000000056 0.000000691 23 6 -0.000002773 -0.000000287 -0.000001801 24 6 -0.000000025 -0.000002859 -0.000003927 25 6 0.000000397 0.000000072 -0.000001291 26 6 -0.000001602 0.000002686 -0.000000348 27 6 -0.000002712 0.000000999 0.000000200 28 6 -0.000000463 0.000000248 -0.000000330 29 6 -0.000002019 0.000001334 0.000001347 30 6 0.000000249 0.000001407 0.000000329 31 6 0.000003187 -0.000001021 0.000000783 32 1 0.000001823 -0.000001724 -0.000000099 33 1 0.000002400 -0.000000695 0.000001394 34 1 -0.000001470 -0.000000119 0.000000993 35 1 -0.000000052 0.000002065 0.000000247 36 1 0.000000225 0.000001103 0.000000683 37 1 0.000001555 -0.000000410 0.000000278 38 1 0.000000759 -0.000001209 -0.000000331 39 1 -0.000000189 -0.000002125 -0.000001658 40 1 -0.000000830 -0.000001638 -0.000000649 41 1 -0.000000904 -0.000000784 -0.000000384 42 1 -0.000000816 0.000000926 0.000000072 43 1 0.000000097 0.000001937 0.000001097 44 1 0.000000469 0.000001026 0.000000645 45 1 0.000001376 0.000000758 -0.000000271 46 1 -0.000001408 0.000001099 0.000000235 47 1 -0.000001496 0.000002367 0.000000242 48 1 -0.000002033 0.000001645 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004662 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003748 RMS 0.000000728 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 71 72 73 74 75 76 77 78 79 55 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= 3.33D-10 DEPred=-8.53D-12 R=-3.90D+01 Trust test=-3.90D+01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00079 0.00197 0.00258 0.00396 0.00507 Eigenvalues --- 0.00593 0.00799 0.00949 0.01062 0.01342 Eigenvalues --- 0.01393 0.01654 0.01727 0.01867 0.01889 Eigenvalues --- 0.01992 0.02054 0.02115 0.02126 0.02155 Eigenvalues --- 0.02166 0.02194 0.02203 0.02241 0.02296 Eigenvalues --- 0.02353 0.02432 0.02617 0.02643 0.02794 Eigenvalues --- 0.03202 0.03322 0.03636 0.04040 0.04188 Eigenvalues --- 0.04557 0.04683 0.05144 0.05229 0.05375 Eigenvalues --- 0.05487 0.05665 0.06434 0.06831 0.07390 Eigenvalues --- 0.07907 0.08243 0.08906 0.09194 0.10912 Eigenvalues --- 0.11861 0.12498 0.12829 0.13519 0.13929 Eigenvalues --- 0.14424 0.14755 0.15124 0.15328 0.15665 Eigenvalues --- 0.15666 0.15841 0.15889 0.16361 0.16481 Eigenvalues --- 0.16990 0.17892 0.18595 0.19494 0.20215 Eigenvalues --- 0.20700 0.21150 0.21657 0.21747 0.22180 Eigenvalues --- 0.22546 0.22579 0.22964 0.23345 0.23815 Eigenvalues --- 0.24154 0.24810 0.26076 0.26634 0.26819 Eigenvalues --- 0.28068 0.28945 0.29308 0.29838 0.30939 Eigenvalues --- 0.32072 0.32599 0.33146 0.33699 0.34180 Eigenvalues --- 0.34437 0.34636 0.34799 0.35084 0.35131 Eigenvalues --- 0.35347 0.35467 0.35523 0.35586 0.35609 Eigenvalues --- 0.35836 0.35943 0.36251 0.36746 0.36990 Eigenvalues --- 0.37497 0.38089 0.38952 0.39706 0.40895 Eigenvalues --- 0.41384 0.41900 0.42667 0.43813 0.44278 Eigenvalues --- 0.44812 0.44954 0.46044 0.46436 0.47779 Eigenvalues --- 0.47939 0.48447 0.48758 0.49094 0.50622 Eigenvalues --- 0.50715 0.51761 0.51888 0.52963 0.58565 Eigenvalues --- 0.59813 0.65697 1.30049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-2.44028408D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01695 0.17214 0.39543 0.15113 0.26434 Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65316 0.00000 -0.00001 0.00000 -0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00001 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00001 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63589 0.00000 -0.00001 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95457 0.00000 -0.00001 0.00000 -0.00001 1.95457 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A23 1.86923 0.00000 0.00001 0.00000 0.00001 1.86923 A24 1.91528 0.00000 0.00000 0.00000 -0.00001 1.91527 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92742 0.00000 -0.00001 0.00000 -0.00001 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92672 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90248 0.00000 0.00000 0.00000 0.00000 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 -0.00001 0.00000 0.00000 1.92241 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 -0.00001 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00001 0.00000 0.00001 2.15276 A42 1.92598 0.00000 0.00000 0.00000 -0.00001 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00001 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 -0.00001 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00001 2.09807 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14120 0.00000 -0.00001 0.00000 -0.00001 3.14119 A85 3.14224 0.00000 0.00001 0.00000 0.00000 3.14225 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12787 0.00000 0.00000 0.00000 0.00000 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00001 0.00001 -3.11271 D5 1.25628 0.00000 0.00000 -0.00001 -0.00001 1.25627 D6 -0.85777 0.00000 0.00000 0.00000 0.00000 -0.85777 D7 -2.95837 0.00000 0.00000 0.00000 -0.00001 -2.95837 D8 0.00532 0.00000 -0.00001 0.00000 0.00000 0.00532 D9 3.08612 0.00000 0.00002 0.00001 0.00003 3.08615 D10 -0.00647 0.00000 0.00001 0.00000 0.00001 -0.00647 D11 -3.14113 0.00000 0.00000 0.00000 -0.00001 -3.14113 D12 -3.08073 0.00000 -0.00003 -0.00001 -0.00003 -3.08077 D13 0.06780 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2.04270 0.00000 0.00003 -0.00001 0.00002 2.04272 D51 -1.06641 0.00000 0.00000 0.00000 0.00000 -1.06641 D52 -2.13163 0.00000 0.00002 -0.00001 0.00000 -2.13162 D53 1.04245 0.00000 -0.00001 -0.00001 -0.00001 1.04243 D54 1.00617 0.00000 -0.00003 0.00000 -0.00004 1.00613 D55 3.10290 0.00000 -0.00003 0.00000 -0.00003 3.10287 D56 -1.08931 0.00000 -0.00003 0.00000 -0.00004 -1.08934 D57 -1.13239 0.00000 -0.00003 0.00000 -0.00003 -1.13242 D58 0.96435 0.00000 -0.00003 0.00000 -0.00003 0.96432 D59 3.05533 0.00000 -0.00003 0.00000 -0.00003 3.05529 D60 3.08410 0.00000 -0.00003 -0.00001 -0.00004 3.08406 D61 -1.10235 0.00000 -0.00003 -0.00001 -0.00004 -1.10238 D62 0.98863 0.00000 -0.00003 -0.00001 -0.00004 0.98859 D63 2.36911 0.00000 0.00003 0.00000 0.00003 2.36913 D64 -0.78767 0.00000 0.00003 0.00000 0.00003 -0.78764 D65 -1.76542 0.00000 0.00003 0.00000 0.00003 -1.76539 D66 1.36099 0.00000 0.00003 0.00000 0.00003 1.36102 D67 0.30909 0.00000 0.00003 0.00000 0.00003 0.30912 D68 -2.84768 0.00000 0.00003 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D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00001 0.00000 0.00001 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00001 0.00000 0.00000 3.14121 D94 0.00261 0.00000 -0.00001 0.00000 -0.00001 0.00260 D95 -0.00431 0.00000 0.00001 0.00000 0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00001 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00321 0.00000 0.00001 0.00000 0.00002 0.00323 D101 -3.10927 0.00000 -0.00002 0.00000 -0.00002 -3.10929 D102 0.02670 0.00000 -0.00001 0.00000 -0.00001 0.02669 D103 0.00159 0.00000 0.00001 0.00000 0.00000 0.00159 D104 3.13756 0.00000 0.00001 0.00000 0.00001 3.13757 D105 -0.02271 0.00000 0.00001 0.00000 0.00001 -0.02270 D106 3.10816 0.00000 0.00002 0.00000 0.00002 3.10818 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00192 0.00000 -0.00001 0.00001 0.00000 -0.00192 D109 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 -0.00001 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14057 0.00000 -0.00001 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 -0.00001 0.00000 0.00000 -3.14024 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13187 0.00000 0.00001 -0.00001 0.00000 3.13188 D122 0.00081 0.00000 0.00001 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00001 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.482414D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992624 7.927642 6.675698 2 9 0 -2.010694 10.811508 2.836244 3 9 0 2.407174 9.474644 -0.004185 4 8 0 1.072932 8.393803 4.466374 5 7 0 1.118796 11.166276 5.086158 6 7 0 2.148020 10.902825 5.922773 7 7 0 2.708288 12.540819 4.467677 8 7 0 -0.510844 7.358528 6.485696 9 7 0 3.788338 4.283049 11.980797 10 6 0 3.072182 11.751618 5.513070 11 6 0 1.473251 12.138058 4.227289 12 6 0 -0.104770 10.395540 5.143720 13 6 0 -0.064914 9.168882 4.191184 14 6 0 -1.364987 8.318336 4.370711 15 6 0 -1.372412 7.102774 3.432561 16 6 0 -1.498523 7.858767 5.799102 17 6 0 -2.208931 7.236709 8.039765 18 6 0 -0.890528 7.008270 7.764955 19 6 0 2.997314 4.745825 11.270045 20 6 0 0.110090 6.430798 8.681520 21 6 0 -0.108067 6.400855 10.064244 22 6 0 0.832889 5.846110 10.916736 23 6 0 2.017500 5.318105 10.390649 24 6 0 2.251325 5.350668 9.011676 25 6 0 1.300995 5.904232 8.167967 26 6 0 0.060036 9.653234 2.749259 27 6 0 1.185296 9.327925 1.994030 28 6 0 1.309305 9.803241 0.698685 29 6 0 0.347734 10.603628 0.104553 30 6 0 -0.780530 10.934470 0.846686 31 6 0 -0.902824 10.458332 2.140722 32 1 0 4.040910 11.807757 5.988980 33 1 0 0.809242 12.516261 3.463402 34 1 0 0.910298 7.951766 5.318842 35 1 0 -2.220215 8.955215 4.134383 36 1 0 -2.757271 7.023207 8.945091 37 1 0 -1.011133 6.828706 10.485468 38 1 0 0.658500 5.828342 11.986347 39 1 0 3.170253 4.942080 8.607146 40 1 0 1.476034 5.925991 7.098851 41 1 0 1.959728 8.708936 2.426507 42 1 0 0.479583 10.958114 -0.910433 43 1 0 -1.564773 11.557482 0.433666 44 1 0 -0.944818 11.045864 4.897818 45 1 0 -0.212248 10.060385 6.175705 46 1 0 -0.492012 6.482628 3.613541 47 1 0 -2.267969 6.499884 3.599386 48 1 0 -1.364290 7.424920 2.388898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901253 0.000000 3 F 8.727650 5.419668 0.000000 4 O 4.650502 4.243981 4.788979 0.000000 5 N 5.469841 3.870617 5.516623 2.841276 0.000000 6 N 5.987055 5.179759 6.102106 3.093882 1.352270 7 N 7.658796 5.284021 5.430438 4.457817 2.190518 8 N 2.553277 5.243198 7.423701 2.767274 4.371885 9 N 9.349255 12.644066 13.133929 8.985448 10.101550 10 C 7.263357 5.821067 6.005577 4.045676 2.083409 11 C 6.608052 3.979021 5.086389 3.773177 1.344490 12 C 4.095995 3.021592 5.801624 2.419242 1.447226 13 C 4.035464 2.884466 4.879123 1.403984 2.488319 14 C 2.848650 2.997905 5.891177 2.440962 3.846012 15 C 3.717988 3.810211 5.632252 2.952158 5.045053 16 C 1.733639 4.214205 7.179392 2.945303 4.277647 17 C 1.718209 6.316258 9.540540 4.987847 5.936249 18 C 2.539790 6.325471 8.793030 4.081117 5.338760 19 C 8.192151 11.532635 12.240028 7.956188 9.109967 20 C 3.986314 7.606287 9.485941 4.748464 6.030661 21 C 4.704677 8.678585 10.823488 6.058279 6.999698 22 C 6.078958 9.901288 11.615127 6.939419 7.898200 23 C 6.761056 10.172161 11.201841 6.741599 7.946471 24 C 6.292582 9.280169 9.915504 5.595449 7.107293 25 C 4.975562 7.967177 8.986410 4.466740 6.100808 26 C 5.264344 2.374255 3.622487 2.358094 2.978483 27 C 6.429138 3.622802 2.346781 2.645315 3.597945 28 C 7.599286 4.075310 1.344365 4.029623 4.598269 29 C 7.842120 3.614904 2.351111 4.943149 5.072229 30 C 6.921832 2.342384 3.607843 4.795045 4.651269 31 C 5.598006 1.354939 4.065016 3.684366 3.641940 32 H 8.062101 6.895952 6.635551 4.773081 3.124953 33 H 6.769671 3.354332 4.881494 4.250899 2.133452 34 H 4.132123 4.782637 5.735366 0.973935 3.229658 35 H 2.847948 2.274838 6.229790 3.357116 4.116268 36 H 2.454290 7.226799 10.619350 6.050446 6.861507 37 H 4.432641 8.681731 11.345423 6.559142 7.245941 38 H 6.777961 10.755506 12.654100 7.956339 8.736018 39 H 7.115133 9.726032 9.761222 5.784387 7.439519 40 H 4.914730 7.361750 7.994566 3.630774 5.624869 41 H 6.572050 4.511424 2.587428 2.246502 3.717450 42 H 8.876337 4.501173 2.595684 5.986469 6.034155 43 H 7.360534 2.554937 4.506250 5.764468 5.385190 44 H 4.132514 2.332617 6.142819 3.360192 2.075687 45 H 3.539644 3.866600 6.737619 2.711272 2.044941 46 H 4.209267 4.652934 5.517734 2.613229 5.167192 47 H 3.468042 4.386192 6.609984 3.937032 5.954484 48 H 4.613118 3.476627 4.914484 3.345847 5.238194 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466372 6.425835 0.000000 9 N 9.122046 11.216249 7.624806 0.000000 10 C 1.319993 1.359449 5.751810 9.905751 0.000000 11 C 2.203584 1.321106 5.646321 11.277309 2.087858 12 C 2.437073 3.601743 3.345032 9.963155 3.473959 13 C 3.301823 4.374592 2.956522 9.969804 4.273088 14 C 4.629222 5.867737 2.474662 10.037614 5.725459 15 C 5.747607 6.877203 3.182663 10.375766 6.759785 16 C 4.751721 6.433627 1.302751 8.885382 6.010611 17 C 6.074955 8.066748 2.305096 7.760353 7.393155 18 C 5.271998 7.377846 1.379617 6.862357 6.578252 19 C 8.198980 10.349767 6.482545 1.159762 9.068049 20 C 5.635855 7.863807 2.463308 5.387723 6.864706 21 C 6.519926 8.772261 3.726308 4.831175 7.710890 22 C 7.227697 9.482964 4.871052 3.508570 8.311983 23 C 7.153184 9.366236 5.079813 2.595338 8.142065 24 C 6.354402 8.517922 4.247547 3.509686 7.340723 25 C 5.544752 7.727671 2.868410 4.832471 6.661645 26 C 3.999043 4.278358 4.421825 11.311959 4.595094 27 C 4.340757 4.331411 5.189458 11.487476 4.671003 28 C 5.404038 4.863825 6.540570 12.802506 5.484725 29 C 6.097724 5.325578 7.210189 13.886420 6.163810 30 C 5.860382 5.278617 6.682704 13.750796 6.106248 31 C 4.879461 4.774056 5.351751 12.528695 5.370847 32 H 2.099123 2.151190 6.384421 9.622209 1.080776 33 H 3.231719 2.148383 6.122017 12.215024 3.147493 34 H 3.256599 5.001665 1.932130 8.131681 4.376111 35 H 5.106173 6.103916 3.316630 10.931517 6.142484 36 H 6.946057 8.964575 3.347760 7.718094 8.253433 37 H 6.884538 9.092641 4.065608 5.634829 8.101436 38 H 8.045866 10.285395 5.828035 3.490536 9.100240 39 H 6.616743 8.665416 4.887765 3.492546 7.480156 40 H 5.157868 7.224782 2.525036 5.646185 6.245024 41 H 4.131886 4.405683 4.940075 10.687224 4.474633 42 H 7.034163 6.032923 8.284968 14.889196 6.972274 43 H 6.659107 5.958125 7.441038 14.659789 6.880362 44 H 3.261386 3.970529 4.038086 10.876903 4.124671 45 H 2.518837 4.195169 2.735925 9.114899 3.753243 46 H 5.642736 6.904575 3.002803 9.652487 6.638822 47 H 6.654695 7.874640 3.486480 10.575503 7.730466 48 H 6.076217 6.861460 4.185276 11.332496 6.939960 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344138 1.553577 0.000000 14 C 4.760929 2.549601 1.563921 0.000000 15 C 5.838106 3.921389 2.560051 1.535504 0.000000 16 C 5.441908 2.967707 2.521316 1.506431 2.487558 17 C 7.219187 4.774178 4.810579 3.917156 4.684445 18 C 6.664627 4.354525 4.256961 3.669097 4.360135 19 C 10.323193 8.892360 8.891060 8.910293 9.277709 20 C 7.366899 5.318024 5.262210 4.931706 5.495538 21 C 8.335833 6.337908 6.492816 6.137825 6.787524 22 C 9.205834 7.409739 7.555125 7.334371 7.902875 23 C 9.208419 7.603594 7.589354 7.528761 7.943018 24 C 8.340529 6.779601 6.571215 6.589637 6.879525 25 C 7.376937 5.594112 5.323387 5.230154 5.568454 26 C 3.218089 2.512293 1.526223 2.538060 3.003940 27 C 3.601001 3.567158 2.532944 3.629301 3.682735 28 C 4.234299 4.701995 3.806368 4.779179 4.685958 29 C 4.540728 5.063720 4.350785 5.133817 5.127429 30 C 4.237526 4.383104 3.849036 4.427697 4.660361 31 C 3.580639 3.107866 2.563040 3.125065 3.626174 32 H 3.131378 4.460435 5.201300 6.634649 7.614210 33 H 1.080494 2.855931 3.535358 4.813840 5.836643 34 H 4.362734 2.651992 1.924584 2.492037 3.080521 35 H 4.876557 2.751074 2.166611 1.092192 2.154731 36 H 8.143505 5.732261 5.869611 4.953864 5.684378 37 H 8.574741 6.486761 6.781575 6.303527 7.067470 38 H 10.033908 8.262168 8.511586 8.263926 8.883470 39 H 8.593315 7.243018 6.916131 7.065046 7.216698 40 H 6.843658 5.128191 4.620107 4.608412 4.789587 41 H 3.903633 3.806577 2.724851 3.871205 3.833414 42 H 5.364310 6.108250 5.433629 6.185576 6.095501 43 H 4.894715 5.066195 4.698290 5.102187 5.373528 44 H 2.736705 1.090445 2.190120 2.809590 4.228212 45 H 3.309676 1.090355 2.180552 2.760715 4.197414 46 H 6.018541 4.219275 2.780656 2.169151 1.091988 47 H 6.795586 4.715986 3.511015 2.171885 1.092396 48 H 5.800430 4.242643 2.824538 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596535 2.537558 1.474721 4.227961 0.000000 21 C 4.717023 3.034929 2.503583 3.719741 1.400148 22 C 5.972977 4.411734 3.775514 2.453607 2.420845 23 C 6.316619 5.202923 4.267031 1.435576 2.792385 24 C 5.538280 4.939194 3.764730 2.454092 2.420861 25 C 4.155602 3.756529 2.486783 3.720523 1.399737 26 C 3.866621 6.243176 5.749488 10.262264 6.751172 27 C 4.882610 7.241882 6.556936 10.503500 7.366949 28 C 6.138333 8.535603 7.910960 11.839784 8.748551 29 C 6.585652 8.991122 8.552289 12.884190 9.541140 30 C 5.873830 8.213047 7.955476 12.697160 9.080798 31 C 4.527289 6.847151 6.598112 11.453749 7.747843 32 H 6.805578 8.010038 7.106915 8.879732 7.184205 33 H 5.698554 7.610921 7.192394 11.229916 8.046765 34 H 2.457991 4.200514 3.180665 7.074639 3.776411 35 H 2.119983 4.266779 4.328940 9.790774 5.699076 36 H 3.489965 1.079757 2.208546 6.611137 2.939758 37 H 4.822924 2.753661 2.729098 4.584932 2.160948 38 H 6.859838 5.077516 4.648857 2.674879 3.403760 39 H 6.179776 5.875615 4.633396 2.675717 3.403881 40 H 3.777957 4.022719 2.686194 4.594121 2.150692 41 H 4.904761 7.145196 6.286116 9.746333 6.909144 42 H 7.650929 10.058976 9.630204 13.903077 10.613137 43 H 6.517115 8.771360 8.654348 13.588173 9.854702 44 H 3.358048 5.097006 4.952331 9.789595 6.060368 45 H 2.577490 3.928690 3.507305 8.031073 4.422320 46 H 2.771912 4.807068 4.203492 8.591504 5.103883 47 H 2.697659 4.501484 4.416760 9.467785 5.611420 48 H 3.440310 5.716742 5.412951 10.250655 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007198 9.044290 9.000880 7.907698 6.705027 27 C 8.681525 9.584462 9.342078 8.136482 7.060634 28 C 10.064734 10.967881 10.702903 9.477268 8.425705 29 C 10.819728 11.822549 11.684547 10.514471 9.381454 30 C 10.294136 11.397388 11.421898 10.345920 9.123442 31 C 8.937391 10.064975 10.149459 9.123974 7.869202 32 H 7.940804 8.373495 8.098423 7.350735 6.863434 33 H 9.044930 10.002183 10.062807 9.176528 8.129802 34 H 5.095217 5.981321 5.821107 4.711803 3.530234 35 H 6.793319 8.061532 8.386159 7.534947 6.162566 36 H 2.942466 4.261712 5.272139 5.280895 4.280835 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242453 9.030478 8.656132 7.397800 6.423757 42 H 11.897793 12.889505 12.723574 11.533896 10.422753 43 H 11.020927 12.176343 12.284299 11.254750 9.999564 44 H 6.997729 8.150157 8.470758 7.718446 6.494146 45 H 5.340763 6.428826 6.725083 6.024396 4.851043 46 H 6.462636 7.449643 7.320037 6.160121 4.928713 47 H 6.816845 7.974106 8.116840 7.144061 5.827885 48 H 7.844600 8.946746 8.938858 7.825368 6.543232 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385003 0.000000 30 C 2.442929 2.786011 2.380966 1.390395 0.000000 31 C 1.394848 2.378988 2.720686 2.393949 1.384266 32 H 5.566427 5.501247 6.282274 7.050955 7.102965 33 H 3.044377 3.530716 3.905663 3.892689 3.446251 34 H 3.196982 3.608852 4.993297 5.876876 5.635211 35 H 2.757779 4.039496 4.998068 5.054816 4.098670 36 H 7.296752 8.317019 9.605667 10.030732 9.208129 37 H 8.305075 9.120027 10.488727 11.129239 10.479341 38 H 10.015575 10.600518 11.984768 12.809253 12.338371 39 H 8.135309 8.179791 9.467722 10.597822 10.570816 40 H 5.900537 6.141407 7.484850 8.489615 8.322651 41 H 2.145856 1.081632 2.146141 3.402919 3.867538 42 H 3.907951 3.404622 2.147425 1.083162 2.162386 43 H 3.410006 3.868920 3.377562 2.162368 1.083405 44 H 2.750537 3.990073 4.925231 4.984141 4.055992 45 H 3.461277 4.469455 5.690254 6.121077 5.430047 46 H 3.332340 3.678572 4.771541 5.477300 5.249536 47 H 4.010728 4.743418 5.667726 5.991367 5.427281 48 H 2.669073 3.205891 3.957441 4.272405 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408630 0.000000 33 H 2.985921 4.162235 0.000000 34 H 4.435170 5.011834 4.928233 0.000000 35 H 2.823042 7.125883 4.723227 3.494277 0.000000 36 H 7.844648 8.823025 8.540642 5.240512 5.211910 37 H 9.100588 8.398362 9.217995 5.625583 6.805894 38 H 10.991400 9.119348 10.834738 7.001996 8.928476 39 H 9.425160 7.399348 9.455193 4.997854 8.072670 40 H 7.126299 6.511956 7.555975 2.755404 5.623747 41 H 3.366937 5.159964 4.110291 3.168629 4.522104 42 H 3.386794 7.810688 4.654775 6.930188 6.062234 43 H 2.135497 7.896064 3.966675 6.556837 4.571291 44 H 2.819315 5.160291 2.701174 3.632102 2.565206 45 H 4.112949 4.601904 3.798862 2.537833 3.069256 46 H 4.259600 7.385601 6.174183 2.651960 3.061315 47 H 4.434031 8.584033 6.759031 3.894339 2.513395 48 H 3.078333 7.834924 5.639198 3.746450 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726990 2.457853 0.000000 39 H 6.291330 4.956958 4.302715 0.000000 40 H 4.746932 4.297682 4.956361 2.472531 0.000000 41 H 8.220931 8.792504 10.068841 7.338588 5.459811 42 H 11.094687 12.212321 13.880688 11.576557 9.511246 43 H 9.717307 11.122345 13.085504 11.532120 9.240395 44 H 5.987251 7.000760 8.946530 8.243124 6.076033 45 H 4.834366 5.445734 7.240991 6.599262 4.560231 46 H 5.817993 6.900190 8.476771 6.381344 4.041093 47 H 5.393501 7.007559 8.908216 7.555043 5.156857 48 H 6.714570 8.126170 9.937393 8.086605 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472695 5.981003 4.535940 0.000000 45 H 4.538764 7.176203 6.086184 1.772237 0.000000 46 H 3.518029 6.437415 6.084124 4.762093 4.409456 47 H 4.912126 6.911101 6.007958 4.909438 4.851863 48 H 3.563595 5.173868 4.576155 4.425141 4.755290 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729800 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5108439881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4683895209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000024 -0.000008 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000000410 0.000001759 0.000001176 2 9 0.000000547 0.000001418 0.000001127 3 9 -0.000001006 -0.000000238 -0.000000752 4 8 -0.000000009 0.000000284 -0.000001096 5 7 0.000001596 0.000000183 -0.000000008 6 7 0.000001676 -0.000001111 0.000000293 7 7 0.000002027 -0.000000983 -0.000000380 8 7 -0.000001094 0.000000410 -0.000000022 9 7 -0.000000013 -0.000003222 -0.000001862 10 6 0.000001793 -0.000001824 -0.000000405 11 6 0.000000949 -0.000000840 0.000000082 12 6 0.000000672 0.000000417 0.000000068 13 6 -0.000000955 0.000000366 -0.000000328 14 6 0.000000184 0.000001545 0.000000306 15 6 -0.000001173 0.000001338 0.000000469 16 6 0.000000669 0.000000552 0.000001062 17 6 0.000000342 0.000000888 0.000000409 18 6 0.000000561 -0.000000035 -0.000000180 19 6 -0.000000283 -0.000002007 -0.000001289 20 6 -0.000000220 -0.000000459 -0.000000568 21 6 0.000000641 -0.000000437 -0.000000498 22 6 0.000000285 -0.000001385 -0.000000681 23 6 0.000000176 -0.000002262 -0.000001136 24 6 -0.000000779 -0.000001577 -0.000001249 25 6 -0.000000829 -0.000000840 -0.000000741 26 6 -0.000000013 0.000000579 0.000000995 27 6 -0.000000662 -0.000000146 -0.000000271 28 6 -0.000001739 0.000000463 0.000000263 29 6 -0.000000323 0.000000851 0.000000495 30 6 0.000000014 0.000001470 0.000000616 31 6 -0.000000469 0.000001454 0.000001178 32 1 0.000002169 -0.000002074 -0.000000620 33 1 0.000001788 0.000000144 0.000000852 34 1 -0.000000463 -0.000000904 0.000000531 35 1 -0.000000542 0.000001691 0.000000880 36 1 0.000000239 0.000001286 0.000000795 37 1 0.000000686 0.000000017 0.000000307 38 1 0.000000642 -0.000001274 -0.000000557 39 1 -0.000000909 -0.000002112 -0.000001582 40 1 -0.000000799 -0.000000714 -0.000000882 41 1 -0.000000886 -0.000000458 -0.000000531 42 1 -0.000000876 0.000000999 0.000000385 43 1 -0.000000068 0.000001896 0.000001172 44 1 0.000001139 0.000000646 0.000000666 45 1 0.000001189 0.000000271 0.000000711 46 1 -0.000001946 0.000000834 -0.000000028 47 1 -0.000001874 0.000001567 0.000000500 48 1 -0.000001644 0.000001570 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001151 RMS 0.000000196 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 72 73 74 75 76 77 78 79 55 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= -4.65D-10 DEPred=-3.48D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00358 0.00443 0.00554 0.00800 Eigenvalues --- 0.00905 0.00998 0.01288 0.01427 0.01703 Eigenvalues --- 0.01786 0.01810 0.01905 0.01931 0.02004 Eigenvalues --- 0.02078 0.02109 0.02142 0.02147 0.02172 Eigenvalues --- 0.02199 0.02221 0.02231 0.02355 0.02379 Eigenvalues --- 0.02429 0.02616 0.02743 0.02836 0.03107 Eigenvalues --- 0.03250 0.03635 0.04225 0.04335 0.04569 Eigenvalues --- 0.04695 0.05220 0.05313 0.05395 0.05485 Eigenvalues --- 0.05733 0.05952 0.07131 0.07597 0.07771 Eigenvalues --- 0.08125 0.08796 0.09312 0.09647 0.11091 Eigenvalues --- 0.11963 0.12668 0.13251 0.13595 0.14118 Eigenvalues --- 0.14395 0.14994 0.15294 0.15538 0.15727 Eigenvalues --- 0.15847 0.15911 0.16036 0.16453 0.17502 Eigenvalues --- 0.18057 0.18428 0.18705 0.20003 0.20621 Eigenvalues --- 0.21055 0.21517 0.21828 0.21926 0.22593 Eigenvalues --- 0.22772 0.23055 0.23291 0.23808 0.24011 Eigenvalues --- 0.24280 0.24897 0.26750 0.27227 0.27523 Eigenvalues --- 0.28512 0.29171 0.30204 0.30449 0.31032 Eigenvalues --- 0.31729 0.32588 0.33517 0.33925 0.34364 Eigenvalues --- 0.34439 0.34642 0.34861 0.35022 0.35186 Eigenvalues --- 0.35334 0.35507 0.35545 0.35614 0.35637 Eigenvalues --- 0.35999 0.36044 0.36190 0.36931 0.37234 Eigenvalues --- 0.37660 0.38412 0.39547 0.40422 0.41308 Eigenvalues --- 0.42169 0.42775 0.43496 0.43887 0.44510 Eigenvalues --- 0.45057 0.45978 0.46304 0.46740 0.47754 Eigenvalues --- 0.48016 0.49020 0.49374 0.50139 0.51205 Eigenvalues --- 0.51918 0.52599 0.53570 0.53882 0.59365 Eigenvalues --- 0.60575 0.65486 1.30353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-2.09430756D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08822 0.01821 0.37594 0.41546 0.10217 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.171585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992628 7.927632 6.675691 2 9 0 -2.010694 10.811515 2.836256 3 9 0 2.407156 9.474639 -0.004195 4 8 0 1.072930 8.393801 4.466370 5 7 0 1.118801 11.166266 5.086166 6 7 0 2.148019 10.902807 5.922788 7 7 0 2.708312 12.540788 4.467686 8 7 0 -0.510847 7.358522 6.485689 9 7 0 3.788347 4.283091 11.980809 10 6 0 3.072192 11.751588 5.513084 11 6 0 1.473270 12.138040 4.227294 12 6 0 -0.104771 10.395538 5.143721 13 6 0 -0.064917 9.168881 4.191183 14 6 0 -1.364989 8.318335 4.370707 15 6 0 -1.372413 7.102775 3.432553 16 6 0 -1.498525 7.858762 5.799096 17 6 0 -2.208934 7.236697 8.039756 18 6 0 -0.890530 7.008261 7.764946 19 6 0 2.997320 4.745856 11.270054 20 6 0 0.110089 6.430796 8.681514 21 6 0 -0.108074 6.400849 10.064236 22 6 0 0.832884 5.846112 10.916732 23 6 0 2.017503 5.318121 10.390651 24 6 0 2.251335 5.350691 9.011679 25 6 0 1.301003 5.904246 8.167966 26 6 0 0.060033 9.653237 2.749261 27 6 0 1.185286 9.327921 1.994026 28 6 0 1.309293 9.803241 0.698682 29 6 0 0.347725 10.603637 0.104557 30 6 0 -0.780535 10.934483 0.846695 31 6 0 -0.902827 10.458341 2.140730 32 1 0 4.040919 11.807719 5.988998 33 1 0 0.809268 12.516250 3.463406 34 1 0 0.910296 7.951758 5.318836 35 1 0 -2.220219 8.955214 4.134380 36 1 0 -2.757275 7.023196 8.945082 37 1 0 -1.011145 6.828692 10.485458 38 1 0 0.658489 5.828342 11.986342 39 1 0 3.170270 4.942116 8.607153 40 1 0 1.476050 5.926012 7.098851 41 1 0 1.959716 8.708924 2.426497 42 1 0 0.479572 10.958125 -0.910428 43 1 0 -1.564776 11.557499 0.433680 44 1 0 -0.944814 11.045867 4.897814 45 1 0 -0.212256 10.060385 6.175706 46 1 0 -0.492016 6.482627 3.613536 47 1 0 -2.267972 6.499886 3.599373 48 1 0 -1.364285 7.424925 2.388891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901248 0.000000 3 F 8.727645 5.419668 0.000000 4 O 4.650503 4.243978 4.788980 0.000000 5 N 5.469844 3.870618 5.516633 2.841270 0.000000 6 N 5.987051 5.179759 6.102126 3.093877 1.352270 7 N 7.658799 5.284029 5.430441 4.457799 2.190518 8 N 2.553277 5.243192 7.423698 2.767273 4.371880 9 N 9.349256 12.644052 13.133933 8.985445 10.101519 10 C 7.263355 5.821071 6.005592 4.045663 2.083409 11 C 6.608057 3.979028 5.086389 3.773162 1.344490 12 C 4.095999 3.021584 5.801626 2.419242 1.447226 13 C 4.035464 2.884462 4.879122 1.403985 2.488319 14 C 2.848651 2.997903 5.891170 2.440962 3.846012 15 C 3.717987 3.810213 5.632240 2.952157 5.045051 16 C 1.733639 4.214201 7.179387 2.945303 4.277646 17 C 1.718208 6.316251 9.540536 4.987846 5.936247 18 C 2.539791 6.325464 8.793027 4.081115 5.338753 19 C 8.192152 11.532622 12.240032 7.956185 9.109937 20 C 3.986314 7.606277 9.485939 4.748462 6.030647 21 C 4.704674 8.678573 10.823488 6.058278 6.999686 22 C 6.078955 9.901276 11.615128 6.939417 7.898183 23 C 6.761057 10.172149 11.201844 6.741596 7.946447 24 C 6.292584 9.280158 9.915504 5.595444 7.107264 25 C 4.975565 7.967168 8.986407 4.466734 6.100783 26 C 5.264342 2.374255 3.622486 2.358093 2.978485 27 C 6.429134 3.622802 2.346781 2.645315 3.597953 28 C 7.599280 4.075309 1.344366 4.029623 4.598276 29 C 7.842115 3.614904 2.351110 4.943148 5.072233 30 C 6.921827 2.342384 3.607843 4.795044 4.651271 31 C 5.598002 1.354939 4.065016 3.684365 3.641941 32 H 8.062096 6.895957 6.635571 4.773069 3.124954 33 H 6.769682 3.354344 4.881486 4.250887 2.133452 34 H 4.132124 4.782634 5.735366 0.973936 3.229655 35 H 2.847947 2.274836 6.229784 3.357117 4.116273 36 H 2.454288 7.226790 10.619345 6.050445 6.861503 37 H 4.432636 8.681720 11.345424 6.559142 7.245935 38 H 6.777956 10.755493 12.654102 7.956338 8.736003 39 H 7.115136 9.726021 9.761221 5.784379 7.439484 40 H 4.914736 7.361741 7.994560 3.630763 5.624837 41 H 6.572045 4.511424 2.587428 2.246503 3.717461 42 H 8.876331 4.501173 2.595683 5.986468 6.034160 43 H 7.360529 2.554938 4.506250 5.764467 5.385191 44 H 4.132527 2.332604 6.142813 3.360192 2.075688 45 H 3.539645 3.866588 6.737625 2.711279 2.044941 46 H 4.209263 4.652937 5.517727 2.613230 5.167190 47 H 3.468043 4.386192 6.609968 3.937032 5.954485 48 H 4.613119 3.476632 4.914465 3.345843 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466361 6.425823 0.000000 9 N 9.122003 11.216196 7.624808 0.000000 10 C 1.319993 1.359449 5.751796 9.905695 0.000000 11 C 2.203584 1.321106 5.646314 11.277269 2.087858 12 C 2.437074 3.601743 3.345033 9.963140 3.473959 13 C 3.301823 4.374587 2.956520 9.969797 4.273084 14 C 4.629219 5.867733 2.474661 10.037616 5.725454 15 C 5.747603 6.877194 3.182662 10.375777 6.759776 16 C 4.751715 6.433623 1.302750 8.885382 6.010603 17 C 6.074944 8.066744 2.305095 7.760352 7.393145 18 C 5.271984 7.377835 1.379617 6.862357 6.578237 19 C 8.198939 10.349719 6.482547 1.159762 9.067998 20 C 5.635832 7.863784 2.463308 5.387724 6.864679 21 C 6.519906 8.772243 3.726307 4.831175 7.710868 22 C 7.227671 9.482938 4.871052 3.508569 8.311953 23 C 7.153149 9.366197 5.079815 2.595338 8.142022 24 C 6.354362 8.517875 4.247548 3.509688 7.340671 25 C 5.544716 7.727631 2.868410 4.832473 6.661600 26 C 3.999047 4.278355 4.421822 11.311952 4.595095 27 C 4.340770 4.331411 5.189454 11.487474 4.671011 28 C 5.404052 4.863827 6.540566 12.802506 5.484736 29 C 6.097735 5.325582 7.210185 13.886416 6.163820 30 C 5.860388 5.278621 6.682700 13.750789 6.106255 31 C 4.879464 4.774058 5.351747 12.528686 5.370850 32 H 2.099124 2.151191 6.384405 9.622142 1.080776 33 H 3.231719 2.148382 6.122014 12.214990 3.147493 34 H 3.256594 5.001651 1.932128 8.131678 4.376098 35 H 5.106175 6.103921 3.316629 10.931516 6.142487 36 H 6.946045 8.964571 3.347760 7.718094 8.253422 37 H 6.884525 9.092633 4.065608 5.634828 8.101423 38 H 8.045842 10.285372 5.828034 3.490536 9.100213 39 H 6.616695 8.665357 4.887765 3.492548 7.480093 40 H 5.157824 7.224733 2.525037 5.646187 6.244971 41 H 4.131904 4.405682 4.940072 10.687225 4.474643 42 H 7.034175 6.032928 8.284963 14.889193 6.972286 43 H 6.659112 5.958133 7.441034 14.659780 6.880370 44 H 3.261388 3.970532 4.038092 10.876892 4.124674 45 H 2.518837 4.195169 2.735929 9.114887 3.753243 46 H 5.642731 6.904563 3.002800 9.652498 6.638811 47 H 6.654693 7.874634 3.486483 10.575522 7.730460 48 H 6.076213 6.861450 4.185274 11.332503 6.939951 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344133 1.553577 0.000000 14 C 4.760927 2.549602 1.563919 0.000000 15 C 5.838100 3.921390 2.560050 1.535504 0.000000 16 C 5.441907 2.967710 2.521315 1.506431 2.487558 17 C 7.219186 4.774180 4.810577 3.917155 4.684444 18 C 6.664620 4.354525 4.256959 3.669096 4.360134 19 C 10.323157 8.892347 8.891055 8.910294 9.277718 20 C 7.366883 5.318019 5.262205 4.931705 5.495539 21 C 8.335820 6.337904 6.492813 6.137823 6.787523 22 C 9.205815 7.409733 7.555121 7.334370 7.902877 23 C 9.208390 7.603584 7.589349 7.528762 7.943024 24 C 8.340493 6.779588 6.571208 6.589638 6.879534 25 C 7.376907 5.594101 5.323381 5.230155 5.568461 26 C 3.218085 2.512291 1.526221 2.538057 3.003938 27 C 3.600999 3.567160 2.532943 3.629294 3.682724 28 C 4.234298 4.701995 3.806367 4.779172 4.685948 29 C 4.540728 5.063717 4.350783 5.133812 5.127423 30 C 4.237527 4.383098 3.849033 4.427694 4.660361 31 C 3.580639 3.107860 2.563037 3.125062 3.626174 32 H 3.131378 4.460436 5.201297 6.634644 7.614201 33 H 1.080494 2.855931 3.535355 4.813842 5.836642 34 H 4.362724 2.651996 1.924585 2.492037 3.080518 35 H 4.876564 2.751077 2.166612 1.092192 2.154731 36 H 8.143504 5.732261 5.869609 4.953863 5.684377 37 H 8.574736 6.486760 6.781572 6.303524 7.067467 38 H 10.033891 8.262161 8.511581 8.263923 8.883470 39 H 8.593270 7.243001 6.916123 7.065048 7.216709 40 H 6.843620 5.128176 4.620098 4.608414 4.789598 41 H 3.903631 3.806584 2.724852 3.871198 3.833399 42 H 5.364311 6.108247 5.433627 6.185570 6.095495 43 H 4.894718 5.066187 4.698288 5.102184 5.373529 44 H 2.736708 1.090445 2.190119 2.809594 4.228215 45 H 3.309676 1.090355 2.180554 2.760716 4.197416 46 H 6.018533 4.219277 2.780656 2.169150 1.091988 47 H 6.795583 4.715989 3.511014 2.171886 1.092396 48 H 5.800423 4.242641 2.824535 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735256 6.613940 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717021 3.034926 2.503582 3.719741 1.400148 22 C 5.972975 4.411732 3.775513 2.453607 2.420845 23 C 6.316620 5.202923 4.267031 1.435576 2.792387 24 C 5.538281 4.939195 3.764730 2.454094 2.420861 25 C 4.155603 3.756530 2.486783 3.720525 1.399737 26 C 3.866618 6.243173 5.749484 10.262258 6.751166 27 C 4.882605 7.241878 6.556932 10.503498 7.366945 28 C 6.138327 8.535597 7.910956 11.839783 8.748547 29 C 6.585648 8.991116 8.552285 12.884187 9.541135 30 C 5.873827 8.213042 7.955471 12.697153 9.080792 31 C 4.527285 6.847146 6.598107 11.453741 7.747836 32 H 6.805569 8.010025 7.106897 8.879671 7.184174 33 H 5.698557 7.610926 7.192392 11.229886 8.046754 34 H 2.457990 4.200512 3.180663 7.074635 3.776408 35 H 2.119983 4.266777 4.328939 9.790774 5.699074 36 H 3.489964 1.079757 2.208547 6.611137 2.939759 37 H 4.822921 2.753656 2.729098 4.584931 2.160949 38 H 6.859835 5.077512 4.648855 2.674879 3.403760 39 H 6.179778 5.875617 4.633396 2.675719 3.403881 40 H 3.777960 4.022723 2.686195 4.594123 2.150692 41 H 4.904756 7.145192 6.286112 9.746334 6.909141 42 H 7.650924 10.058970 9.630199 13.903075 10.613132 43 H 6.517111 8.771354 8.654343 13.588164 9.854695 44 H 3.358057 5.097016 4.952339 9.789586 6.060370 45 H 2.577493 3.928692 3.507307 8.031063 4.422317 46 H 2.771909 4.807062 4.203488 8.591513 5.103882 47 H 2.697660 4.501486 4.416763 9.467802 5.611426 48 H 3.440310 5.716741 5.412950 10.250662 6.539050 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007193 9.044284 9.000875 7.907691 6.705021 27 C 8.681522 9.584460 9.342076 8.136478 7.060629 28 C 10.064730 10.967879 10.702902 9.477265 8.425701 29 C 10.819723 11.822545 11.684544 10.514466 9.381449 30 C 10.294129 11.397381 11.421892 10.345913 9.123436 31 C 8.937384 10.064967 10.149452 9.123966 7.869195 32 H 7.940778 8.373459 8.098373 7.350675 6.863384 33 H 9.044921 10.002168 10.062783 9.176498 8.129778 34 H 5.095215 5.981319 5.821104 4.711796 3.530227 35 H 6.793315 8.061529 8.386159 7.534947 6.162567 36 H 2.942463 4.261710 5.272139 5.280897 4.280838 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242453 9.030479 8.656133 7.397797 6.423753 42 H 11.897788 12.889501 12.723571 11.533892 10.422749 43 H 11.020918 12.176334 12.284292 11.254743 9.999558 44 H 6.997731 8.150156 8.470753 7.718438 6.494140 45 H 5.340760 6.428821 6.725076 6.024387 4.851035 46 H 6.462634 7.449643 7.320044 6.160130 4.928719 47 H 6.816849 7.974113 8.116854 7.144077 5.827900 48 H 7.844598 8.946747 8.938863 7.825374 6.543236 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390395 0.000000 31 C 1.394848 2.378989 2.720685 2.393949 1.384266 32 H 5.566430 5.501258 6.282289 7.050967 7.102973 33 H 3.044372 3.530710 3.905655 3.892683 3.446250 34 H 3.196982 3.608851 4.993296 5.876875 5.635211 35 H 2.757777 4.039491 4.998061 5.054810 4.098666 36 H 7.296748 8.317014 9.605661 10.030726 9.208123 37 H 8.305071 9.120026 10.488724 11.129234 10.479334 38 H 10.015569 10.600516 11.984766 12.809248 12.338363 39 H 8.135301 8.179785 9.467717 10.597817 10.570810 40 H 5.900529 6.141398 7.484843 8.489608 8.322644 41 H 2.145856 1.081632 2.146141 3.402919 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750530 3.990069 4.925223 4.984128 4.055978 45 H 3.461276 4.469460 5.690256 6.121074 5.430041 46 H 3.332341 3.678566 4.771536 5.477301 5.249540 47 H 4.010725 4.743407 5.667713 5.991358 5.427278 48 H 2.669068 3.205874 3.957425 4.272397 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408635 0.000000 33 H 2.985922 4.162234 0.000000 34 H 4.435170 5.011821 4.928226 0.000000 35 H 2.823040 7.125885 4.723237 3.494278 0.000000 36 H 7.844642 8.823011 8.540646 5.240511 5.211907 37 H 9.100580 8.398346 9.217995 5.625583 6.805890 38 H 10.991391 9.119315 10.834725 7.001995 8.928471 39 H 9.425151 7.399275 9.455155 4.997845 8.072671 40 H 7.126291 6.511897 7.555944 2.755391 5.623749 41 H 3.366938 5.159976 4.110285 3.168630 4.522099 42 H 3.386794 7.810703 4.654770 6.930188 6.062228 43 H 2.135497 7.896074 3.966678 6.556836 4.571288 44 H 2.819301 5.160294 2.701177 3.632107 2.565213 45 H 4.112942 4.601905 3.798862 2.537844 3.069256 46 H 4.259604 7.385588 6.174179 2.651956 3.061315 47 H 4.434030 8.584025 6.759032 3.894338 2.513393 48 H 3.078334 7.834915 5.639194 3.746445 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726985 2.457851 0.000000 39 H 6.291333 4.956958 4.302715 0.000000 40 H 4.746937 4.297682 4.956361 2.472531 0.000000 41 H 8.220927 8.792505 10.068843 7.338583 5.459801 42 H 11.094680 12.212316 13.880683 11.576553 9.511240 43 H 9.717300 11.122336 13.085494 11.532112 9.240388 44 H 5.987259 7.000766 8.946529 8.243111 6.076023 45 H 4.834364 5.445734 7.240986 6.599249 4.560220 46 H 5.817989 6.900186 8.476770 6.381357 4.041104 47 H 5.393503 7.007560 8.908221 7.555063 5.156877 48 H 6.714570 8.126167 9.937392 8.086613 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472695 5.980990 4.535924 0.000000 45 H 4.538775 7.176201 6.086175 1.772237 0.000000 46 H 3.518018 6.437415 6.084129 4.762095 4.409459 47 H 4.912110 6.911092 6.007957 4.909443 4.851867 48 H 3.563573 5.173859 4.576158 4.425141 4.755291 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729802 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5119895276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4695350387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000001 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2952 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 0.000000101 0.000001642 0.000000981 2 9 0.000000385 0.000001749 0.000001187 3 9 -0.000001281 -0.000000191 -0.000000525 4 8 -0.000000430 -0.000000241 -0.000000251 5 7 0.000001285 -0.000000333 0.000000137 6 7 0.000001607 -0.000001209 -0.000000159 7 7 0.000001757 -0.000001112 -0.000000022 8 7 -0.000000320 0.000000298 0.000000031 9 7 -0.000000083 -0.000003175 -0.000001884 10 6 0.000001796 -0.000001472 -0.000000414 11 6 0.000001698 -0.000000344 0.000000155 12 6 0.000000818 0.000000261 0.000000451 13 6 -0.000000044 0.000000399 0.000000194 14 6 -0.000000494 0.000001145 0.000000576 15 6 -0.000001462 0.000001331 0.000000314 16 6 -0.000000257 0.000000954 0.000000509 17 6 0.000000128 0.000000994 0.000000628 18 6 -0.000000018 0.000000292 0.000000158 19 6 -0.000000370 -0.000002270 -0.000001680 20 6 -0.000000031 -0.000000383 -0.000000270 21 6 0.000000377 -0.000000514 -0.000000174 22 6 0.000000522 -0.000001252 -0.000000623 23 6 -0.000000043 -0.000001824 -0.000001101 24 6 -0.000000577 -0.000001742 -0.000001059 25 6 -0.000000512 -0.000001036 -0.000000796 26 6 -0.000000317 0.000000614 0.000000306 27 6 -0.000000711 0.000000178 -0.000000144 28 6 -0.000000924 0.000000282 -0.000000092 29 6 -0.000000656 0.000000905 0.000000344 30 6 -0.000000249 0.000001401 0.000000794 31 6 -0.000000075 0.000001211 0.000000747 32 1 0.000001981 -0.000002145 -0.000000681 33 1 0.000001547 0.000000062 0.000000564 34 1 -0.000000366 -0.000000280 -0.000000305 35 1 -0.000000201 0.000001611 0.000000936 36 1 0.000000348 0.000001112 0.000000821 37 1 0.000000782 -0.000000083 0.000000150 38 1 0.000000711 -0.000001282 -0.000000599 39 1 -0.000000977 -0.000002154 -0.000001590 40 1 -0.000000914 -0.000000933 -0.000000835 41 1 -0.000000890 -0.000000350 -0.000000506 42 1 -0.000000808 0.000001017 0.000000369 43 1 -0.000000031 0.000001888 0.000001153 44 1 0.000001231 0.000000792 0.000000884 45 1 0.000001106 0.000000178 0.000000468 46 1 -0.000001745 0.000000760 -0.000000071 47 1 -0.000001741 0.000001779 0.000000534 48 1 -0.000001654 0.000001466 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000000992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000085 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 73 74 75 76 77 78 79 55 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= 1.02D-10 DEPred=-3.17D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- -0.16958 0.00000 0.00018 0.00042 0.00149 Eigenvalues --- 0.00236 0.00737 0.00865 0.00960 0.01178 Eigenvalues --- 0.01471 0.01555 0.01614 0.01685 0.01802 Eigenvalues --- 0.01962 0.01982 0.02047 0.02089 0.02091 Eigenvalues --- 0.02140 0.02165 0.02179 0.02210 0.02226 Eigenvalues --- 0.02271 0.02342 0.02456 0.02565 0.02699 Eigenvalues --- 0.02855 0.03272 0.03547 0.04048 0.04206 Eigenvalues --- 0.04458 0.04619 0.05206 0.05315 0.05454 Eigenvalues --- 0.05688 0.05886 0.06583 0.06901 0.07472 Eigenvalues --- 0.08126 0.08226 0.08678 0.09081 0.10169 Eigenvalues --- 0.10665 0.11876 0.12549 0.12995 0.13583 Eigenvalues --- 0.13864 0.14614 0.14727 0.14979 0.15595 Eigenvalues --- 0.15633 0.15788 0.15926 0.16010 0.16422 Eigenvalues --- 0.16988 0.17202 0.17621 0.18129 0.18464 Eigenvalues --- 0.19915 0.20657 0.21244 0.21403 0.21974 Eigenvalues --- 0.22138 0.22818 0.22926 0.23017 0.23799 Eigenvalues --- 0.24532 0.25099 0.25733 0.25906 0.27179 Eigenvalues --- 0.27627 0.28511 0.28923 0.29451 0.30057 Eigenvalues --- 0.31065 0.31210 0.32150 0.33106 0.34096 Eigenvalues --- 0.34370 0.34495 0.34646 0.34906 0.35217 Eigenvalues --- 0.35285 0.35470 0.35531 0.35580 0.35667 Eigenvalues --- 0.35904 0.36098 0.36338 0.36544 0.37199 Eigenvalues --- 0.37462 0.38636 0.38780 0.39381 0.40080 Eigenvalues --- 0.42269 0.42934 0.43830 0.43974 0.45159 Eigenvalues --- 0.45282 0.45986 0.46477 0.47432 0.48165 Eigenvalues --- 0.48249 0.49004 0.49655 0.50165 0.51537 Eigenvalues --- 0.52459 0.54090 0.55265 0.57229 0.59381 Eigenvalues --- 0.60721 0.70645 1.23696 Eigenvalue 2 is 3.77D-15 Eigenvector: D67 D63 D19 D65 D18 1 0.26875 0.25158 -0.22771 0.21338 -0.18436 D76 D6 D5 D17 D32 1 -0.18158 -0.16885 -0.16456 -0.16276 -0.16214 Use linear search instead of GDIIS. RFO step: Lambda=-1.69576993D-01 EMin=-1.69576991D-01 I= 1 Eig= -1.70D-01 Dot1= -1.96D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.96D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.02D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07363819 RMS(Int)= 0.00056307 Iteration 2 RMS(Cart)= 0.00159016 RMS(Int)= 0.00003023 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.00129 -0.00129 3.27482 R2 3.24694 0.00000 0.00000 -0.01078 -0.01079 3.23615 R3 2.56046 0.00000 0.00000 -0.00322 -0.00322 2.55724 R4 2.54048 0.00000 0.00000 0.00363 0.00363 2.54412 R5 2.65315 0.00000 0.00000 0.01891 0.01891 2.67205 R6 1.84047 0.00000 0.00000 0.00716 0.00716 1.84763 R7 2.55542 0.00000 0.00000 -0.00266 -0.00266 2.55276 R8 2.54072 0.00000 0.00000 0.00411 0.00413 2.54485 R9 2.73486 0.00000 0.00000 -0.00559 -0.00559 2.72927 R10 2.49443 0.00000 0.00000 -0.01215 -0.01217 2.48226 R11 2.56899 0.00000 0.00000 0.01092 0.01090 2.57989 R12 2.49653 0.00000 0.00000 0.01236 0.01237 2.50890 R13 2.46184 0.00000 0.00000 0.00015 0.00016 2.46200 R14 2.60710 0.00000 0.00000 0.00702 0.00702 2.61412 R15 2.19163 0.00000 0.00000 0.00178 0.00178 2.19341 R16 2.04237 0.00000 0.00000 -0.00546 -0.00546 2.03692 R17 2.04184 0.00000 0.00000 -0.00354 -0.00354 2.03830 R18 2.93584 0.00000 0.00000 -0.01063 -0.01063 2.92521 R19 2.06064 0.00000 0.00000 -0.00632 -0.00632 2.05432 R20 2.06047 0.00000 0.00000 -0.00340 -0.00340 2.05708 R21 2.95538 0.00000 0.00000 0.00094 0.00094 2.95632 R22 2.88414 0.00000 0.00000 0.00252 0.00252 2.88666 R23 2.90168 0.00000 0.00000 -0.01176 -0.01176 2.88992 R24 2.84674 0.00000 0.00000 0.00250 0.00250 2.84925 R25 2.06394 0.00000 0.00000 -0.02067 -0.02067 2.04328 R26 2.06356 0.00000 0.00000 0.00100 0.00100 2.06456 R27 2.06433 0.00000 0.00000 -0.00666 -0.00666 2.05767 R28 2.06411 0.00000 0.00000 -0.00030 -0.00030 2.06382 R29 2.58132 0.00000 0.00000 0.00951 0.00950 2.59082 R30 2.04045 0.00000 0.00000 0.01547 0.01547 2.05591 R31 2.78682 0.00000 0.00000 -0.00637 -0.00637 2.78045 R32 2.71285 0.00000 0.00000 -0.01960 -0.01960 2.69324 R33 2.64590 0.00000 0.00000 0.01145 0.01145 2.65735 R34 2.64512 0.00000 0.00000 -0.00145 -0.00144 2.64368 R35 2.61840 0.00000 0.00000 -0.00166 -0.00166 2.61674 R36 2.04930 0.00000 0.00000 0.00058 0.00058 2.04988 R37 2.64485 0.00000 0.00000 -0.00113 -0.00114 2.64371 R38 2.04823 0.00000 0.00000 -0.00575 -0.00575 2.04248 R39 2.64379 0.00000 0.00000 -0.00656 -0.00656 2.63723 R40 2.61944 0.00000 0.00000 -0.00389 -0.00389 2.61555 R41 2.04843 0.00000 0.00000 -0.00643 -0.00643 2.04200 R42 2.04765 0.00000 0.00000 0.00227 0.00227 2.04992 R43 2.63372 0.00000 0.00000 -0.00333 -0.00333 2.63038 R44 2.63588 0.00000 0.00000 0.00096 0.00097 2.63685 R45 2.61795 0.00000 0.00000 0.00456 0.00455 2.62251 R46 2.04399 0.00000 0.00000 -0.00101 -0.00101 2.04298 R47 2.61728 0.00000 0.00000 -0.00949 -0.00949 2.60778 R48 2.62747 0.00000 0.00000 0.00604 0.00604 2.63350 R49 2.04688 0.00000 0.00000 0.00462 0.00462 2.05150 R50 2.61588 0.00000 0.00000 0.00327 0.00327 2.61916 R51 2.04734 0.00000 0.00000 0.00188 0.00188 2.04922 A1 1.56315 0.00000 0.00000 0.00157 0.00157 1.56472 A2 1.86167 0.00000 0.00000 -0.00583 -0.00583 1.85584 A3 1.91280 0.00000 0.00000 0.01032 0.01032 1.92311 A4 2.11195 0.00000 0.00000 0.00419 0.00415 2.11609 A5 2.25651 0.00000 0.00000 -0.01536 -0.01540 2.24111 A6 1.78807 0.00000 0.00000 -0.00118 -0.00120 1.78688 A7 1.78562 0.00000 0.00000 -0.00013 -0.00013 1.78550 A8 1.95793 0.00000 0.00000 -0.01262 -0.01259 1.94534 A9 2.00928 0.00000 0.00000 0.00316 0.00313 2.01241 A10 2.12265 0.00000 0.00000 -0.00425 -0.00425 2.11841 A11 2.15123 0.00000 0.00000 0.00114 0.00114 2.15237 A12 1.92898 0.00000 0.00000 -0.01221 -0.01218 1.91680 A13 2.14433 0.00000 0.00000 0.01075 0.01072 2.15505 A14 2.20985 0.00000 0.00000 0.00140 0.00137 2.21122 A15 1.95457 0.00000 0.00000 -0.01483 -0.01483 1.93974 A16 1.90153 0.00000 0.00000 -0.00295 -0.00294 1.89859 A17 1.85947 0.00000 0.00000 0.01486 0.01483 1.87430 A18 1.93092 0.00000 0.00000 0.00861 0.00858 1.93950 A19 1.91786 0.00000 0.00000 -0.00540 -0.00535 1.91250 A20 1.89739 0.00000 0.00000 0.00020 0.00020 1.89758 A21 1.91400 0.00000 0.00000 0.00010 0.00009 1.91409 A22 1.92941 0.00000 0.00000 0.00435 0.00435 1.93376 A23 1.86923 0.00000 0.00000 0.00459 0.00460 1.87383 A24 1.91527 0.00000 0.00000 0.00238 0.00235 1.91762 A25 1.90793 0.00000 0.00000 -0.00325 -0.00326 1.90468 A26 1.92741 0.00000 0.00000 -0.00821 -0.00821 1.91920 A27 1.94381 0.00000 0.00000 0.00136 0.00144 1.94525 A28 1.92671 0.00000 0.00000 0.02185 0.02186 1.94857 A29 1.88490 0.00000 0.00000 -0.00365 -0.00371 1.88119 A30 1.91493 0.00000 0.00000 -0.01572 -0.01577 1.89917 A31 1.90248 0.00000 0.00000 -0.00592 -0.00596 1.89652 A32 1.88983 0.00000 0.00000 0.00201 0.00189 1.89172 A33 1.92241 0.00000 0.00000 0.00639 0.00642 1.92883 A34 1.92577 0.00000 0.00000 -0.01444 -0.01449 1.91127 A35 1.92865 0.00000 0.00000 -0.01394 -0.01399 1.91466 A36 1.89887 0.00000 0.00000 0.00646 0.00648 1.90536 A37 1.89637 0.00000 0.00000 0.00528 0.00530 1.90167 A38 1.89103 0.00000 0.00000 0.01089 0.01075 1.90178 A39 1.98467 0.00000 0.00000 0.00836 0.00832 1.99300 A40 2.14566 0.00000 0.00000 -0.00926 -0.00931 2.13635 A41 2.15276 0.00000 0.00000 0.00068 0.00063 2.15339 A42 1.92598 0.00000 0.00000 -0.00292 -0.00294 1.92304 A43 2.11008 0.00000 0.00000 -0.00187 -0.00187 2.10821 A44 2.24691 0.00000 0.00000 0.00464 0.00464 2.25155 A45 1.99294 0.00000 0.00000 0.00548 0.00543 1.99837 A46 2.08173 0.00000 0.00000 0.00005 0.00000 2.08173 A47 2.20847 0.00000 0.00000 -0.00571 -0.00576 2.20272 A48 2.11348 0.00000 0.00000 0.01481 0.01478 2.12826 A49 2.09043 0.00000 0.00000 -0.00937 -0.00939 2.08104 A50 2.07927 0.00000 0.00000 -0.00542 -0.00543 2.07384 A51 2.10639 0.00000 0.00000 0.00111 0.00111 2.10749 A52 2.10007 0.00000 0.00000 0.00466 0.00466 2.10473 A53 2.07658 0.00000 0.00000 -0.00582 -0.00582 2.07077 A54 2.08813 0.00000 0.00000 -0.00173 -0.00174 2.08639 A55 2.09954 0.00000 0.00000 -0.00455 -0.00455 2.09499 A56 2.09547 0.00000 0.00000 0.00632 0.00632 2.10179 A57 2.09188 0.00000 0.00000 -0.00484 -0.00484 2.08704 A58 2.09324 0.00000 0.00000 0.00320 0.00320 2.09644 A59 2.09806 0.00000 0.00000 0.00165 0.00164 2.09971 A60 2.08823 0.00000 0.00000 0.00231 0.00231 2.09055 A61 2.09526 0.00000 0.00000 0.00254 0.00254 2.09780 A62 2.09969 0.00000 0.00000 -0.00485 -0.00485 2.09484 A63 2.10624 0.00000 0.00000 0.00206 0.00205 2.10829 A64 2.08505 0.00000 0.00000 -0.00297 -0.00299 2.08206 A65 2.09188 0.00000 0.00000 0.00084 0.00082 2.09270 A66 2.09900 0.00000 0.00000 0.01620 0.01619 2.11519 A67 2.13985 0.00000 0.00000 -0.01172 -0.01172 2.12813 A68 2.04390 0.00000 0.00000 -0.00437 -0.00436 2.03954 A69 2.09308 0.00000 0.00000 0.00460 0.00460 2.09768 A70 2.08862 0.00000 0.00000 -0.00152 -0.00152 2.08710 A71 2.10147 0.00000 0.00000 -0.00309 -0.00308 2.09838 A72 2.06928 0.00000 0.00000 -0.00131 -0.00131 2.06797 A73 2.07595 0.00000 0.00000 0.00350 0.00350 2.07946 A74 2.13795 0.00000 0.00000 -0.00219 -0.00220 2.13575 A75 2.06227 0.00000 0.00000 0.00340 0.00340 2.06566 A76 2.10202 0.00000 0.00000 -0.00306 -0.00306 2.09896 A77 2.11889 0.00000 0.00000 -0.00034 -0.00034 2.11855 A78 2.08152 0.00000 0.00000 -0.00490 -0.00489 2.07663 A79 2.11852 0.00000 0.00000 0.00473 0.00473 2.12325 A80 2.08314 0.00000 0.00000 0.00017 0.00016 2.08330 A81 2.08395 0.00000 0.00000 -0.00293 -0.00297 2.08097 A82 2.05155 0.00000 0.00000 -0.00040 -0.00044 2.05111 A83 2.14765 0.00000 0.00000 0.00347 0.00345 2.15109 A84 3.14119 0.00000 0.00000 -0.02174 -0.02174 3.11945 A85 3.14225 0.00000 0.00000 0.00264 0.00264 3.14489 D1 0.00013 0.00000 0.00000 0.00623 0.00631 0.00643 D2 3.12787 0.00000 0.00000 -0.01120 -0.01115 3.11672 D3 0.00813 0.00000 0.00000 0.00014 0.00014 0.00827 D4 -3.11271 0.00000 0.00000 0.00682 0.00677 -3.10594 D5 1.25628 0.00000 0.00000 0.00104 0.00104 1.25731 D6 -0.85777 0.00000 0.00000 -0.00479 -0.00478 -0.86255 D7 -2.95837 0.00000 0.00000 -0.00015 -0.00016 -2.95853 D8 0.00532 0.00000 0.00000 0.00642 0.00647 0.01179 D9 3.08615 0.00000 0.00000 -0.00742 -0.00753 3.07861 D10 -0.00647 0.00000 0.00000 -0.00577 -0.00578 -0.01225 D11 -3.14113 0.00000 0.00000 0.00246 0.00247 -3.13866 D12 -3.08076 0.00000 0.00000 0.00854 0.00851 -3.07225 D13 0.06776 0.00000 0.00000 0.01676 0.01676 0.08452 D14 -1.58728 0.00000 0.00000 0.00295 0.00298 -1.58430 D15 2.55414 0.00000 0.00000 0.00399 0.00395 2.55810 D16 0.51007 0.00000 0.00000 -0.00273 -0.00279 0.50729 D17 1.48033 0.00000 0.00000 -0.01270 -0.01263 1.46770 D18 -0.66143 0.00000 0.00000 -0.01166 -0.01165 -0.67309 D19 -2.70550 0.00000 0.00000 -0.01838 -0.01839 -2.72390 D20 -0.00265 0.00000 0.00000 -0.00517 -0.00519 -0.00784 D21 3.13202 0.00000 0.00000 0.00186 0.00185 3.13386 D22 -0.00105 0.00000 0.00000 0.00189 0.00191 0.00086 D23 -3.13558 0.00000 0.00000 -0.00524 -0.00526 -3.14084 D24 0.00445 0.00000 0.00000 0.00235 0.00234 0.00679 D25 3.13879 0.00000 0.00000 -0.00621 -0.00620 3.13259 D26 -0.00837 0.00000 0.00000 -0.01076 -0.01079 -0.01915 D27 -3.13604 0.00000 0.00000 0.00684 0.00695 -3.12909 D28 0.01504 0.00000 0.00000 0.01101 0.01102 0.02606 D29 -3.13659 0.00000 0.00000 -0.00621 -0.00628 3.14031 D30 0.94792 0.00000 0.00000 0.00247 0.00250 0.95042 D31 3.07047 0.00000 0.00000 0.00945 0.00948 3.07995 D32 -1.09650 0.00000 0.00000 -0.00124 -0.00122 -1.09772 D33 3.07291 0.00000 0.00000 -0.00548 -0.00549 3.06742 D34 -1.08773 0.00000 0.00000 0.00149 0.00149 -1.08624 D35 1.02849 0.00000 0.00000 -0.00920 -0.00921 1.01928 D36 -1.11503 0.00000 0.00000 -0.00325 -0.00327 -1.11830 D37 1.00752 0.00000 0.00000 0.00373 0.00371 1.01123 D38 3.12373 0.00000 0.00000 -0.00696 -0.00698 3.11675 D39 -1.04022 0.00000 0.00000 -0.00943 -0.00945 -1.04967 D40 1.09154 0.00000 0.00000 -0.01331 -0.01328 1.07826 D41 -3.12861 0.00000 0.00000 -0.00065 -0.00065 -3.12926 D42 3.12968 0.00000 0.00000 -0.01392 -0.01394 3.11574 D43 -1.02175 0.00000 0.00000 -0.01780 -0.01777 -1.03952 D44 1.04129 0.00000 0.00000 -0.00513 -0.00514 1.03615 D45 1.02522 0.00000 0.00000 -0.00618 -0.00621 1.01902 D46 -3.12620 0.00000 0.00000 -0.01006 -0.01004 -3.13624 D47 -1.06317 0.00000 0.00000 0.00260 0.00259 -1.06058 D48 -0.02974 0.00000 0.00000 -0.00425 -0.00425 -0.03399 D49 -3.13888 0.00000 0.00000 -0.00858 -0.00859 3.13572 D50 2.04273 0.00000 0.00000 -0.00329 -0.00330 2.03943 D51 -1.06641 0.00000 0.00000 -0.00762 -0.00764 -1.07404 D52 -2.13161 0.00000 0.00000 -0.00761 -0.00759 -2.13920 D53 1.04244 0.00000 0.00000 -0.01194 -0.01193 1.03051 D54 1.00613 0.00000 0.00000 0.00863 0.00863 1.01476 D55 3.10287 0.00000 0.00000 0.01153 0.01148 3.11435 D56 -1.08934 0.00000 0.00000 0.00687 0.00691 -1.08243 D57 -1.13241 0.00000 0.00000 -0.00911 -0.00908 -1.14149 D58 0.96433 0.00000 0.00000 -0.00622 -0.00623 0.95810 D59 3.05530 0.00000 0.00000 -0.01088 -0.01080 3.04450 D60 3.08407 0.00000 0.00000 0.00117 0.00114 3.08521 D61 -1.10238 0.00000 0.00000 0.00406 0.00399 -1.09839 D62 0.98860 0.00000 0.00000 -0.00060 -0.00058 0.98801 D63 2.36914 0.00000 0.00000 0.01009 0.01014 2.37928 D64 -0.78764 0.00000 0.00000 -0.00897 -0.00888 -0.79651 D65 -1.76539 0.00000 0.00000 0.01581 0.01575 -1.74964 D66 1.36102 0.00000 0.00000 -0.00325 -0.00327 1.35775 D67 0.30912 0.00000 0.00000 0.00081 0.00076 0.30988 D68 -2.84765 0.00000 0.00000 -0.01824 -0.01826 -2.86591 D69 -0.01464 0.00000 0.00000 -0.00622 -0.00628 -0.02092 D70 3.13785 0.00000 0.00000 0.01242 0.01239 -3.13295 D71 3.10412 0.00000 0.00000 -0.01369 -0.01372 3.09040 D72 -0.02657 0.00000 0.00000 0.00496 0.00494 -0.02163 D73 2.83219 0.00000 0.00000 0.01463 0.01464 2.84684 D74 -0.30739 0.00000 0.00000 0.00264 0.00261 -0.30478 D75 -0.32080 0.00000 0.00000 -0.00483 -0.00480 -0.32560 D76 2.82281 0.00000 0.00000 -0.01683 -0.01684 2.80597 D77 3.13210 0.00000 0.00000 -0.01310 -0.01316 3.11894 D78 -0.02834 0.00000 0.00000 -0.01610 -0.01616 -0.04450 D79 -0.01149 0.00000 0.00000 -0.00118 -0.00118 -0.01267 D80 3.11125 0.00000 0.00000 -0.00418 -0.00417 3.10708 D81 -3.13573 0.00000 0.00000 0.01919 0.01910 -3.11663 D82 -0.00036 0.00000 0.00000 0.00758 0.00751 0.00715 D83 0.00783 0.00000 0.00000 0.00741 0.00742 0.01525 D84 -3.13998 0.00000 0.00000 -0.00420 -0.00417 3.13903 D85 0.00728 0.00000 0.00000 -0.00539 -0.00539 0.00189 D86 3.13913 0.00000 0.00000 -0.00062 -0.00063 3.13850 D87 -3.11572 0.00000 0.00000 -0.00254 -0.00256 -3.11828 D88 0.01613 0.00000 0.00000 0.00223 0.00220 0.01833 D89 3.13837 0.00000 0.00000 0.00932 0.00932 -3.13550 D90 0.00069 0.00000 0.00000 0.00590 0.00591 0.00660 D91 0.00649 0.00000 0.00000 0.00463 0.00460 0.01109 D92 -3.13118 0.00000 0.00000 0.00121 0.00119 -3.12999 D93 3.14122 0.00000 0.00000 -0.00319 -0.00319 3.13802 D94 0.00261 0.00000 0.00000 -0.00369 -0.00371 -0.00110 D95 -0.00430 0.00000 0.00000 0.00022 0.00021 -0.00408 D96 3.14028 0.00000 0.00000 -0.00029 -0.00030 3.13998 D97 -0.00003 0.00000 0.00000 -0.00695 -0.00698 -0.00701 D98 -3.13537 0.00000 0.00000 0.00472 0.00469 -3.13068 D99 3.13858 0.00000 0.00000 -0.00643 -0.00645 3.13212 D100 0.00323 0.00000 0.00000 0.00524 0.00522 0.00845 D101 -3.10929 0.00000 0.00000 -0.00777 -0.00779 -3.11708 D102 0.02669 0.00000 0.00000 -0.00829 -0.00831 0.01838 D103 0.00159 0.00000 0.00000 -0.00383 -0.00383 -0.00224 D104 3.13757 0.00000 0.00000 -0.00435 -0.00434 3.13323 D105 -0.02270 0.00000 0.00000 -0.00444 -0.00447 -0.02717 D106 3.10818 0.00000 0.00000 0.01129 0.01125 3.11943 D107 -3.13280 0.00000 0.00000 -0.00901 -0.00900 3.14139 D108 -0.00192 0.00000 0.00000 0.00672 0.00672 0.00480 D109 3.13944 0.00000 0.00000 -0.00166 -0.00166 3.13778 D110 -0.00022 0.00000 0.00000 -0.00177 -0.00177 -0.00199 D111 0.00350 0.00000 0.00000 -0.00114 -0.00114 0.00236 D112 -3.13616 0.00000 0.00000 -0.00125 -0.00126 -3.13741 D113 -3.14057 0.00000 0.00000 0.00460 0.00460 -3.13597 D114 0.00031 0.00000 0.00000 0.00142 0.00142 0.00173 D115 -0.00092 0.00000 0.00000 0.00471 0.00471 0.00379 D116 3.13996 0.00000 0.00000 0.00153 0.00153 3.14148 D117 0.00062 0.00000 0.00000 -0.00191 -0.00191 -0.00129 D118 3.14118 0.00000 0.00000 0.00014 0.00013 3.14131 D119 -3.14025 0.00000 0.00000 0.00131 0.00131 -3.13894 D120 0.00031 0.00000 0.00000 0.00335 0.00335 0.00366 D121 3.13188 0.00000 0.00000 0.01158 0.01157 -3.13973 D122 0.00082 0.00000 0.00000 -0.00386 -0.00388 -0.00306 D123 -0.00870 0.00000 0.00000 0.00957 0.00957 0.00087 D124 -3.13976 0.00000 0.00000 -0.00587 -0.00588 3.13754 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.293470 0.000006 NO RMS Displacement 0.073310 0.000004 NO Predicted change in Energy=-1.324625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964382 7.915085 6.671651 2 9 0 -2.022634 10.756837 2.859102 3 9 0 2.382660 9.516352 -0.044044 4 8 0 1.140813 8.456826 4.494922 5 7 0 1.134072 11.229570 5.033057 6 7 0 2.181336 11.000513 5.855010 7 7 0 2.696378 12.590685 4.329157 8 7 0 -0.468679 7.368315 6.518807 9 7 0 3.673894 4.127793 12.023510 10 6 0 3.084955 11.838292 5.400012 11 6 0 1.453896 12.170207 4.123964 12 6 0 -0.078702 10.451342 5.130269 13 6 0 -0.020871 9.209937 4.207379 14 6 0 -1.307811 8.342054 4.402218 15 6 0 -1.305223 7.122736 3.479207 16 6 0 -1.451369 7.872477 5.827777 17 6 0 -2.208510 7.217316 8.040750 18 6 0 -0.877377 7.005853 7.789708 19 6 0 2.918265 4.622288 11.294311 20 6 0 0.098901 6.414371 8.718095 21 6 0 -0.137870 6.345989 10.102538 22 6 0 0.786462 5.759902 10.950806 23 6 0 1.969763 5.232366 10.422906 24 6 0 2.222066 5.302546 9.052135 25 6 0 1.294157 5.892775 8.211704 26 6 0 0.082490 9.670570 2.754605 27 6 0 1.199684 9.369775 1.980722 28 6 0 1.284743 9.823533 0.671992 29 6 0 0.288282 10.576256 0.084780 30 6 0 -0.837884 10.890412 0.843166 31 6 0 -0.915190 10.436506 2.150446 32 1 0 4.060067 11.912637 5.853305 33 1 0 0.772617 12.519139 3.364011 34 1 0 0.984615 8.030248 5.360706 35 1 0 -2.161961 8.958637 4.158563 36 1 0 -2.782910 6.980628 8.933869 37 1 0 -1.040269 6.769947 10.529879 38 1 0 0.593951 5.716167 12.013459 39 1 0 3.137312 4.895838 8.646471 40 1 0 1.483600 5.939335 7.144619 41 1 0 2.002926 8.785434 2.407478 42 1 0 0.390506 10.913551 -0.942021 43 1 0 -1.652492 11.478761 0.435507 44 1 0 -0.923770 11.087339 4.878969 45 1 0 -0.177892 10.131543 6.166052 46 1 0 -0.421451 6.506734 3.661103 47 1 0 -2.199097 6.527837 3.660125 48 1 0 -1.301427 7.449756 2.437200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847471 0.000000 3 F 8.732439 5.419749 0.000000 4 O 4.678061 4.239499 4.823588 0.000000 5 N 5.519794 3.861910 5.501914 2.824490 0.000000 6 N 6.055177 5.167998 6.086223 3.066410 1.350864 7 N 7.706667 5.271919 5.354888 4.419960 2.188357 8 N 2.559462 5.224011 7.470958 2.805607 4.436840 9 N 9.330202 12.664163 13.278920 9.046361 10.283596 10 C 7.321414 5.806310 5.960065 4.004146 2.076329 11 C 6.642135 3.960272 5.027708 3.744974 1.346676 12 C 4.139517 3.005062 5.805690 2.422597 1.444268 13 C 4.051362 2.866671 4.893410 1.413990 2.468715 14 C 2.841981 2.953532 5.896423 2.453064 3.833862 15 C 3.684063 3.755782 5.634109 2.965563 5.023017 16 C 1.732959 4.178385 7.202804 2.972771 4.311166 17 C 1.712499 6.277916 9.577490 5.032618 6.026380 18 C 2.536206 6.300188 8.848623 4.127230 5.429994 19 C 8.174169 11.541141 12.361111 8.005918 9.275927 20 C 3.977911 7.595112 9.571464 4.805454 6.151197 21 C 4.714044 8.687651 10.925082 6.126664 7.153100 22 C 6.084801 9.916454 11.727980 7.005527 8.065845 23 C 6.753864 10.181853 11.317247 6.798919 8.106498 24 C 6.276248 9.280108 10.026087 5.646837 7.243364 25 C 4.959501 7.956792 9.081439 4.518002 6.213759 26 C 5.263878 2.371170 3.625880 2.371060 2.954260 27 C 6.438974 3.616466 2.349595 2.675471 3.574898 28 C 7.595601 4.073481 1.346288 4.062438 4.584598 29 C 7.813356 3.615219 2.350833 4.966704 5.062374 30 C 6.880829 2.342109 3.612076 4.813824 4.643148 31 C 5.567589 1.353232 4.066730 3.693622 3.624620 32 H 8.123607 6.877527 6.582903 4.723334 3.114616 33 H 6.789916 3.342764 4.819109 4.232838 2.139943 34 H 4.162501 4.768212 5.777054 0.977725 3.219526 35 H 2.836987 2.222955 6.215025 3.357569 4.097037 36 H 2.454337 7.193091 10.663767 6.105653 6.972272 37 H 4.460882 8.700641 11.448451 6.635012 7.404798 38 H 6.784679 10.772981 12.768096 8.021138 8.911529 39 H 7.088471 9.719567 9.871358 5.822542 7.562135 40 H 4.889972 7.339459 8.079619 3.670989 5.706790 41 H 6.604152 4.505055 2.586194 2.282246 3.690850 42 H 8.843873 4.505147 2.593686 6.013220 6.029455 43 H 7.301392 2.555776 4.512591 5.780440 5.381868 44 H 4.176243 2.323058 6.134863 3.365946 2.068498 45 H 3.596226 3.837966 6.745383 2.708567 2.051972 46 H 4.184895 4.611980 5.536150 2.634156 5.158206 47 H 3.402853 4.307808 6.606405 3.946249 5.924631 48 H 4.573021 3.411001 4.898969 3.348574 5.192025 6 7 8 9 10 6 N 0.000000 7 N 2.263215 0.000000 8 N 4.544894 6.487318 0.000000 9 N 9.354806 11.479510 7.613386 0.000000 10 C 1.313555 1.365217 5.818996 10.181815 0.000000 11 C 2.212210 1.327654 5.699977 11.489632 2.097336 12 C 2.436105 3.594390 3.403700 10.078989 3.464841 13 C 3.281853 4.339093 2.989114 10.028528 4.239903 14 C 4.620839 5.838641 2.476339 10.033019 5.702251 15 C 5.730417 6.828886 3.162164 10.332783 6.723067 16 C 4.793943 6.458417 1.302835 8.870066 6.040605 17 C 6.193609 8.167432 2.316490 7.746625 7.506510 18 C 5.390370 7.479137 1.383331 6.849990 6.690530 19 C 8.414917 10.585743 6.466646 1.160702 9.318866 20 C 5.793659 8.009776 2.463539 5.379105 7.024608 21 C 6.714522 8.964436 3.741352 4.810412 7.916170 22 C 7.441560 9.703278 4.879036 3.485934 8.546415 23 C 7.360839 9.581576 5.074473 2.585745 8.373254 24 C 6.533765 8.697612 4.233823 3.509547 7.536482 25 C 5.694741 7.867807 2.854945 4.827854 6.816285 26 C 3.973212 4.223588 4.446727 11.381263 4.551043 27 C 4.316602 4.257875 5.232924 11.595589 4.619455 28 C 5.390068 4.798405 6.579349 12.923098 5.445566 29 C 6.087627 5.279355 7.229148 13.984932 6.137247 30 C 5.852041 5.247291 6.689871 13.823503 6.087034 31 C 4.861107 4.736104 5.356840 12.583200 5.340958 32 H 2.088446 2.154629 6.450062 9.941044 1.077889 33 H 3.239721 2.153481 6.166404 12.402379 3.155275 34 H 3.240208 4.979137 1.972668 8.176450 4.349042 35 H 5.090326 6.068305 3.311658 10.920241 6.112588 36 H 7.091021 9.093882 3.367267 7.705508 8.397433 37 H 7.080312 9.289374 4.095541 5.606714 8.307895 38 H 8.268651 10.522723 5.835236 3.465412 9.350037 39 H 6.780354 8.834268 4.862434 3.504598 7.664196 40 H 5.269292 7.323804 2.499004 5.646472 6.356546 41 H 4.101692 4.318988 5.002008 10.814519 4.409760 42 H 7.029528 5.992924 8.304869 14.997738 6.952452 43 H 6.655671 5.942184 7.436646 14.720357 6.871606 44 H 3.256052 3.958258 4.089904 10.982634 4.111604 45 H 2.533340 4.205115 2.800789 9.229901 3.761114 46 H 5.637532 6.868886 2.985133 9.610466 6.613939 47 H 6.634044 7.821215 3.445695 10.497545 7.690861 48 H 6.034810 6.781673 4.166487 11.299849 6.875889 11 12 13 14 15 11 C 0.000000 12 C 2.513166 0.000000 13 C 3.308337 1.547952 0.000000 14 C 4.728552 2.547520 1.564416 0.000000 15 C 5.788386 3.912796 2.556600 1.529279 0.000000 16 C 5.460222 3.003544 2.541813 1.507756 2.469666 17 C 7.299696 4.844162 4.842627 3.913465 4.651080 18 C 6.748561 4.425143 4.292397 3.666851 4.333259 19 C 10.513294 8.997506 8.939220 8.899288 9.228540 20 C 7.488104 5.403811 5.308116 4.931693 5.469853 21 C 8.496975 6.448324 6.555058 6.151966 6.770123 22 C 9.388464 7.525741 7.617633 7.344215 7.877643 23 C 9.384904 7.710118 7.643067 7.527372 7.906579 24 C 8.487739 6.869109 6.615899 6.581820 6.841957 25 C 7.492749 5.671024 5.363532 5.223159 5.537699 26 C 3.162924 2.505867 1.527554 2.532296 2.990360 27 C 3.535609 3.567030 2.544269 3.634197 3.683640 28 C 4.177512 4.704185 3.818389 4.778149 4.677894 29 C 4.496037 5.060360 4.354105 5.116586 5.097862 30 C 4.201638 4.375887 3.848303 4.402478 4.621959 31 C 3.537380 3.095040 2.556413 3.100219 3.591491 32 H 3.138326 4.448323 5.164080 6.608240 7.574024 33 H 1.078621 2.849596 3.505954 4.780596 5.783759 34 H 4.346149 2.654324 1.932053 2.504224 3.099512 35 H 4.836300 2.740866 2.156340 1.081256 2.136834 36 H 8.247268 5.816009 5.910869 4.956334 5.653060 37 H 8.741820 6.605533 6.853227 6.331771 7.064463 38 H 10.229285 8.381685 8.574340 8.273026 8.855436 39 H 8.729456 7.319156 6.949180 7.046219 7.169087 40 H 6.924522 5.182335 4.646251 4.591928 4.755336 41 H 3.834638 3.810776 2.741460 3.890573 3.854480 42 H 5.326743 6.107905 5.439472 6.169099 6.065726 43 H 4.871597 5.056994 4.694333 5.068780 5.325378 44 H 2.719546 1.087098 2.188812 2.812715 4.221720 45 H 3.314967 1.088557 2.170348 2.755013 4.188428 46 H 5.983819 4.223251 2.786788 2.168706 1.092519 47 H 6.737644 4.695880 3.498259 2.153248 1.088874 48 H 5.720108 4.213928 2.805636 2.158132 1.092124 16 17 18 19 20 16 C 0.000000 17 C 2.428940 0.000000 18 C 2.220288 1.371005 0.000000 19 C 7.716245 6.603307 5.689510 0.000000 20 C 3.589338 2.535284 1.471350 4.218681 0.000000 21 C 4.725360 3.049218 2.516242 3.705595 1.406207 22 C 5.976311 4.422933 3.783291 2.440645 2.426122 23 C 6.307895 5.203139 4.264410 1.425202 2.793499 24 C 5.522241 4.931455 3.755199 2.444341 2.419827 25 C 4.140077 3.748641 2.476405 3.708684 1.398974 26 C 3.876886 6.261827 5.777052 10.317624 6.794580 27 C 4.906100 7.278242 6.606560 10.594107 7.438974 28 C 6.154271 8.561179 7.954620 11.939641 8.818639 29 C 6.581704 8.989656 8.571608 12.962259 9.585994 30 C 5.859235 8.196064 7.959008 12.752430 9.106427 31 C 4.514919 6.836047 6.600916 11.493945 7.767880 32 H 6.833701 8.131791 7.225271 9.168286 7.357227 33 H 5.710318 7.672571 7.259863 11.395338 8.147902 34 H 2.485370 4.247299 3.227453 7.110617 3.829832 35 H 2.114465 4.255085 4.318419 9.774024 5.689827 36 H 3.495168 1.087941 2.222790 6.605820 2.944833 37 H 4.847096 2.785802 2.755126 4.568018 2.169494 38 H 6.862628 5.088187 4.654907 2.667618 3.404700 39 H 6.153162 5.859520 4.615618 2.670930 3.397500 40 H 3.753019 4.008487 2.669796 4.583975 2.149157 41 H 4.946118 7.206174 6.358574 9.856239 7.005080 42 H 7.646620 10.055209 9.649909 13.989189 10.660465 43 H 6.490170 8.735490 8.642452 13.631459 9.864922 44 H 3.393219 5.159893 5.013291 9.885077 6.133627 45 H 2.615254 4.016295 3.591027 8.138619 4.517400 46 H 2.760518 4.783285 4.183583 8.542290 5.084532 47 H 2.658171 4.434563 4.362213 9.386124 5.556684 48 H 3.420115 5.681250 5.387598 10.210230 6.517866 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 2.405183 1.398990 0.000000 24 C 2.785931 2.423858 1.395564 0.000000 25 C 2.414820 2.788923 2.404579 1.384091 0.000000 26 C 8.068055 9.108601 9.058824 7.957154 6.746836 27 C 8.769049 9.678034 9.433008 8.221465 7.136077 28 C 10.151470 11.064150 10.799463 9.567899 8.502835 29 C 10.882658 11.896049 11.758461 10.581351 9.433646 30 C 10.338170 11.450983 11.474658 10.391087 9.155180 31 C 8.976208 10.110024 10.190173 9.156048 7.890852 32 H 8.164939 8.634649 8.359225 7.569945 7.032144 33 H 9.183927 10.161050 10.215587 9.302412 8.226836 34 H 5.155742 6.036801 5.867243 4.753766 3.576703 35 H 6.801009 8.065958 8.378439 7.518892 6.145911 36 H 2.960539 4.277689 5.278404 5.280125 4.281053 37 H 1.084751 2.129393 3.381699 3.870377 3.404836 38 H 2.140994 1.080834 2.157957 3.404597 3.869731 39 H 3.866507 3.403390 2.152242 1.080578 2.140123 40 H 3.397619 3.873662 3.388705 2.142299 1.084770 41 H 8.351518 9.144512 8.767696 7.505331 6.523716 42 H 11.963448 12.967507 12.803573 11.606944 10.479287 43 H 11.049475 12.215783 12.324217 11.287342 10.017745 44 H 7.098149 8.256736 8.566708 7.795859 6.558187 45 H 5.461496 6.552488 6.836312 6.116247 4.931406 46 H 6.449677 7.426748 7.284497 6.123844 4.901859 47 H 6.766566 7.915638 8.049401 7.079675 5.772608 48 H 7.831320 8.927283 8.910051 7.796337 6.519673 26 27 28 29 30 26 C 0.000000 27 C 1.391939 0.000000 28 C 2.409582 1.387770 0.000000 29 C 2.826762 2.425046 1.379980 0.000000 30 C 2.447182 2.785328 2.381822 1.393590 0.000000 31 C 1.395361 2.374745 2.720527 2.394755 1.385997 32 H 5.518145 5.444708 6.238011 7.020553 7.080703 33 H 2.993660 3.466176 3.843896 3.842231 3.406043 34 H 3.208776 3.642098 5.028915 5.899358 5.648911 35 H 2.741443 4.026498 4.978352 5.021562 4.059161 36 H 7.323224 8.361538 9.637765 10.033301 9.193965 37 H 8.374311 9.212197 10.578658 11.196121 10.528608 38 H 10.080936 10.694465 12.082074 12.884381 12.393482 39 H 8.175823 8.258494 9.555444 10.662396 10.612665 40 H 5.929372 6.205994 7.551255 8.530601 8.343306 41 H 2.142903 1.081097 2.146007 3.397348 3.866290 42 H 3.912150 3.403005 2.143090 1.085605 2.167112 43 H 3.414371 3.869163 3.379801 2.168900 1.084401 44 H 2.744580 3.982326 4.916644 4.971371 4.041517 45 H 3.452285 4.471576 5.693757 6.115306 5.417064 46 H 3.329497 3.694423 4.779857 5.463956 5.227888 47 H 3.987778 4.738008 5.650459 5.946414 5.368446 48 H 2.635903 3.185970 3.929256 4.223276 3.820200 31 32 33 34 35 31 C 0.000000 32 H 6.375210 0.000000 33 H 2.942583 4.167944 0.000000 34 H 4.439042 4.977349 4.917507 0.000000 35 H 2.787663 7.093088 4.681905 3.493994 0.000000 36 H 7.838768 8.980029 8.622076 5.297493 5.205924 37 H 9.147360 8.621544 9.364263 5.692879 6.829512 38 H 11.038031 9.399878 11.005694 7.054553 8.933536 39 H 9.450931 7.608464 9.571358 5.025424 8.045493 40 H 7.135860 6.632195 7.621832 2.793430 5.596681 41 H 3.362663 5.087726 4.045883 3.213848 4.521347 42 H 3.390541 7.787189 4.611490 6.956347 6.029323 43 H 2.137972 7.885056 3.942040 6.565375 4.524568 44 H 2.805083 5.144810 2.687541 3.635905 2.565828 45 H 4.094106 4.607646 3.802041 2.532872 3.056510 46 H 4.238982 7.356191 6.137025 2.680814 3.047732 47 H 4.382378 8.543024 6.694361 3.909634 2.481654 48 H 3.025241 7.767413 5.555114 3.756307 2.445471 36 37 38 39 40 36 H 0.000000 37 H 2.372432 0.000000 38 H 4.741932 2.445840 0.000000 39 H 6.283149 4.950928 4.298631 0.000000 40 H 4.742237 4.303465 4.954480 2.465605 0.000000 41 H 8.291883 8.904865 10.182361 7.439142 5.550720 42 H 11.093767 12.280923 13.960611 11.648905 9.556748 43 H 9.681590 11.155451 13.126422 11.562743 9.248378 44 H 6.063307 7.112400 9.058361 8.307896 6.118051 45 H 4.937124 5.575572 7.367730 6.675002 4.614407 46 H 5.796820 6.901616 8.450910 6.333536 4.010742 47 H 5.325245 6.971014 8.845231 7.483604 5.103950 48 H 6.679938 8.125380 9.914763 8.048599 5.674288 41 42 43 44 45 41 H 0.000000 42 H 4.283447 0.000000 43 H 4.950228 2.528021 0.000000 44 H 4.469069 5.970046 4.519801 0.000000 45 H 4.549160 7.173515 6.068656 1.768181 0.000000 46 H 3.555510 6.424022 6.053179 4.766284 4.412859 47 H 4.931822 6.864421 5.933681 4.888875 4.832353 48 H 3.564221 5.126368 4.512527 4.397371 4.728493 46 47 48 46 H 0.000000 47 H 1.777772 0.000000 48 H 1.778085 1.775187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351714 0.0717257 0.0647001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1620890574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.1195757370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.045584 0.008299 -0.019479 Rot= 0.999999 -0.000484 -0.000245 0.001199 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3626 3414. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3654 3554. Error on total polarization charges = 0.00962 SCF Done: E(RwB97XD) = -1794.99408400 A.U. after 12 cycles NFock= 12 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 -0.000969106 0.001470531 -0.001837175 2 9 -0.001183272 0.001559043 0.000224593 3 9 -0.001616235 0.000386171 0.000873943 4 8 -0.006488770 0.001502059 0.002123134 5 7 -0.003492835 0.001454471 -0.001671615 6 7 -0.004701408 -0.001763003 0.000771541 7 7 -0.003818783 -0.003063907 0.001373272 8 7 -0.003302590 0.001811769 0.004149566 9 7 -0.000655191 0.000669255 -0.001736264 10 6 0.002107314 0.005678097 -0.006603956 11 6 0.010698869 0.000125881 0.007818453 12 6 0.002019619 -0.002024356 0.000390754 13 6 0.002041453 -0.004809995 -0.000353467 14 6 0.006145828 -0.003853958 0.003644857 15 6 0.001601703 0.000626881 -0.002349171 16 6 0.001779726 0.002533676 -0.002819403 17 6 0.002697109 -0.002319479 0.004390106 18 6 -0.004154769 -0.000131469 0.000905185 19 6 0.005573209 -0.003829991 0.006828777 20 6 0.001446314 -0.001654015 0.004391354 21 6 -0.000587322 0.001522542 -0.004053147 22 6 -0.001345095 0.000788236 -0.002999750 23 6 -0.003193462 0.001862193 -0.001537179 24 6 -0.000057403 0.000701167 -0.001223114 25 6 -0.001046327 0.000005800 -0.001928299 26 6 -0.001099186 0.000167999 -0.000283395 27 6 0.001621850 -0.000750065 0.000125021 28 6 0.002961336 -0.002651966 0.003090718 29 6 -0.003729694 0.003735183 -0.003045660 30 6 0.001800700 -0.001356918 0.001291887 31 6 -0.000315623 -0.000158962 -0.003218075 32 1 0.002093767 0.000831921 0.000461170 33 1 -0.000874165 -0.000017549 -0.000659004 34 1 0.000641929 0.001352908 -0.004038091 35 1 -0.005619350 0.004144297 -0.000905755 36 1 0.003778247 0.001237198 -0.004324805 37 1 -0.000305978 0.000066502 -0.000912894 38 1 0.000173503 -0.000373217 0.002149761 39 1 0.002224472 -0.001072326 -0.000487255 40 1 0.000097795 0.000054504 0.000923604 41 1 0.000486821 -0.000503859 0.000290131 42 1 -0.000452164 -0.000394183 0.001527658 43 1 0.000782629 -0.000446898 0.000073386 44 1 -0.002106324 0.000507536 -0.000640781 45 1 0.000529930 0.000386344 0.001748542 46 1 -0.000422502 0.000223200 -0.000094798 47 1 -0.001469091 -0.002338305 -0.001117350 48 1 -0.000297480 -0.001890946 -0.000727011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010698869 RMS 0.002638573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007739701 RMS 0.001831930 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 -- RFO/linear search Update second derivatives using D2CorX and points 74 75 76 77 78 79 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 80 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.09054160 RMS(Int)= 0.00095043 Iteration 2 RMS(Cart)= 0.00260212 RMS(Int)= 0.00003852 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00003851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27482 -0.00071 0.00000 -0.00458 -0.00456 3.27026 R2 3.23615 0.00355 0.00000 0.02293 0.02292 3.25907 R3 2.55724 0.00145 0.00000 0.00940 0.00940 2.56664 R4 2.54412 -0.00187 0.00000 -0.01209 -0.01209 2.53203 R5 2.67205 -0.00671 0.00000 -0.04337 -0.04337 2.62868 R6 1.84763 -0.00427 0.00000 -0.02758 -0.02758 1.82006 R7 2.55276 -0.00031 0.00000 -0.00202 -0.00201 2.55075 R8 2.54485 -0.00148 0.00000 -0.00954 -0.00943 2.53542 R9 2.72927 0.00334 0.00000 0.02156 0.02156 2.75083 R10 2.48226 0.00643 0.00000 0.04155 0.04144 2.52370 R11 2.57989 -0.00556 0.00000 -0.03590 -0.03597 2.54392 R12 2.50890 -0.00512 0.00000 -0.03310 -0.03303 2.47588 R13 2.46200 0.00015 0.00000 0.00099 0.00101 2.46301 R14 2.61412 -0.00241 0.00000 -0.01560 -0.01561 2.59851 R15 2.19341 -0.00180 0.00000 -0.01164 -0.01164 2.18176 R16 2.03692 0.00215 0.00000 0.01386 0.01386 2.05077 R17 2.03830 0.00101 0.00000 0.00653 0.00653 2.04483 R18 2.92521 0.00339 0.00000 0.02188 0.02188 2.94708 R19 2.05432 0.00208 0.00000 0.01345 0.01345 2.06777 R20 2.05708 0.00150 0.00000 0.00970 0.00970 2.06678 R21 2.95632 -0.00207 0.00000 -0.01338 -0.01338 2.94294 R22 2.88666 -0.00108 0.00000 -0.00697 -0.00697 2.87969 R23 2.88992 0.00528 0.00000 0.03413 0.03413 2.92404 R24 2.84925 -0.00136 0.00000 -0.00878 -0.00878 2.84047 R25 2.04328 0.00701 0.00000 0.04526 0.04526 2.08854 R26 2.06456 -0.00048 0.00000 -0.00312 -0.00312 2.06144 R27 2.05767 0.00230 0.00000 0.01484 0.01484 2.07252 R28 2.06382 0.00013 0.00000 0.00082 0.00082 2.06463 R29 2.59082 -0.00458 0.00000 -0.02961 -0.02964 2.56118 R30 2.05591 -0.00581 0.00000 -0.03756 -0.03756 2.01835 R31 2.78045 0.00168 0.00000 0.01085 0.01085 2.79130 R32 2.69324 0.00774 0.00000 0.05000 0.05000 2.74324 R33 2.65735 -0.00483 0.00000 -0.03119 -0.03120 2.62614 R34 2.64368 0.00121 0.00000 0.00782 0.00781 2.65149 R35 2.61674 0.00072 0.00000 0.00468 0.00467 2.62141 R36 2.04988 -0.00008 0.00000 -0.00051 -0.00051 2.04937 R37 2.64371 0.00157 0.00000 0.01016 0.01016 2.65387 R38 2.04248 0.00210 0.00000 0.01355 0.01355 2.05603 R39 2.63723 0.00262 0.00000 0.01695 0.01696 2.65419 R40 2.61555 0.00223 0.00000 0.01443 0.01444 2.63000 R41 2.04200 0.00247 0.00000 0.01596 0.01596 2.05796 R42 2.04992 -0.00089 0.00000 -0.00575 -0.00575 2.04417 R43 2.63038 0.00011 0.00000 0.00073 0.00073 2.63111 R44 2.63685 0.00162 0.00000 0.01049 0.01049 2.64734 R45 2.62251 -0.00187 0.00000 -0.01209 -0.01209 2.61041 R46 2.04298 0.00075 0.00000 0.00484 0.00484 2.04782 R47 2.60778 0.00356 0.00000 0.02297 0.02297 2.63076 R48 2.63350 -0.00226 0.00000 -0.01463 -0.01463 2.61888 R49 2.05150 -0.00161 0.00000 -0.01040 -0.01040 2.04110 R50 2.61916 -0.00198 0.00000 -0.01280 -0.01279 2.60636 R51 2.04922 -0.00086 0.00000 -0.00554 -0.00554 2.04368 A1 1.56472 -0.00102 0.00000 -0.00660 -0.00659 1.55813 A2 1.85584 0.00036 0.00000 0.00231 0.00231 1.85815 A3 1.92311 -0.00404 0.00000 -0.02612 -0.02602 1.89709 A4 2.11609 0.00055 0.00000 0.00353 0.00347 2.11957 A5 2.24111 0.00353 0.00000 0.02277 0.02272 2.26383 A6 1.78688 0.00030 0.00000 0.00192 0.00177 1.78865 A7 1.78550 -0.00002 0.00000 -0.00014 -0.00012 1.78538 A8 1.94534 0.00325 0.00000 0.02101 0.02103 1.96637 A9 2.01241 -0.00126 0.00000 -0.00812 -0.00826 2.00415 A10 2.11841 0.00146 0.00000 0.00941 0.00948 2.12789 A11 2.15237 -0.00020 0.00000 -0.00129 -0.00122 2.15115 A12 1.91680 0.00503 0.00000 0.03250 0.03266 1.94946 A13 2.15505 -0.00292 0.00000 -0.01887 -0.01895 2.13610 A14 2.21122 -0.00211 0.00000 -0.01360 -0.01368 2.19754 A15 1.93974 0.00526 0.00000 0.03400 0.03404 1.97378 A16 1.89859 -0.00078 0.00000 -0.00501 -0.00498 1.89361 A17 1.87430 -0.00266 0.00000 -0.01715 -0.01719 1.85711 A18 1.93950 -0.00209 0.00000 -0.01351 -0.01354 1.92596 A19 1.91250 -0.00051 0.00000 -0.00331 -0.00323 1.90928 A20 1.89758 0.00068 0.00000 0.00437 0.00426 1.90184 A21 1.91409 0.00061 0.00000 0.00392 0.00390 1.91799 A22 1.93376 -0.00100 0.00000 -0.00643 -0.00641 1.92735 A23 1.87383 -0.00144 0.00000 -0.00933 -0.00931 1.86452 A24 1.91762 -0.00105 0.00000 -0.00676 -0.00682 1.91081 A25 1.90468 0.00107 0.00000 0.00694 0.00694 1.91162 A26 1.91920 0.00184 0.00000 0.01192 0.01192 1.93112 A27 1.94525 0.00102 0.00000 0.00657 0.00671 1.95196 A28 1.94857 -0.00519 0.00000 -0.03353 -0.03354 1.91504 A29 1.88119 0.00144 0.00000 0.00932 0.00927 1.89045 A30 1.89917 0.00333 0.00000 0.02154 0.02158 1.92074 A31 1.89652 -0.00097 0.00000 -0.00625 -0.00634 1.89018 A32 1.89172 0.00039 0.00000 0.00250 0.00246 1.89419 A33 1.92883 -0.00086 0.00000 -0.00555 -0.00553 1.92331 A34 1.91127 0.00230 0.00000 0.01484 0.01477 1.92605 A35 1.91466 0.00258 0.00000 0.01668 0.01661 1.93127 A36 1.90536 -0.00092 0.00000 -0.00594 -0.00592 1.89944 A37 1.90167 -0.00098 0.00000 -0.00632 -0.00630 1.89538 A38 1.90178 -0.00218 0.00000 -0.01409 -0.01424 1.88754 A39 1.99300 -0.00203 0.00000 -0.01309 -0.01305 1.97995 A40 2.13635 0.00244 0.00000 0.01574 0.01572 2.15206 A41 2.15339 -0.00040 0.00000 -0.00255 -0.00258 2.15081 A42 1.92304 0.00132 0.00000 0.00850 0.00845 1.93149 A43 2.10821 0.00015 0.00000 0.00099 0.00101 2.10922 A44 2.25155 -0.00146 0.00000 -0.00945 -0.00943 2.24212 A45 1.99837 -0.00151 0.00000 -0.00973 -0.00977 1.98860 A46 2.08173 0.00091 0.00000 0.00588 0.00589 2.08762 A47 2.20272 0.00061 0.00000 0.00393 0.00395 2.20667 A48 2.12826 -0.00379 0.00000 -0.02451 -0.02451 2.10376 A49 2.08104 0.00266 0.00000 0.01720 0.01721 2.09825 A50 2.07384 0.00113 0.00000 0.00733 0.00731 2.08115 A51 2.10749 0.00034 0.00000 0.00222 0.00220 2.10969 A52 2.10473 -0.00114 0.00000 -0.00733 -0.00732 2.09740 A53 2.07077 0.00079 0.00000 0.00513 0.00514 2.07590 A54 2.08639 0.00090 0.00000 0.00582 0.00582 2.09221 A55 2.09499 0.00019 0.00000 0.00120 0.00121 2.09620 A56 2.10179 -0.00109 0.00000 -0.00703 -0.00703 2.09476 A57 2.08704 0.00096 0.00000 0.00623 0.00622 2.09325 A58 2.09644 0.00042 0.00000 0.00274 0.00273 2.09918 A59 2.09971 -0.00139 0.00000 -0.00897 -0.00895 2.09076 A60 2.09055 -0.00081 0.00000 -0.00523 -0.00521 2.08533 A61 2.09780 -0.00009 0.00000 -0.00056 -0.00057 2.09723 A62 2.09484 0.00090 0.00000 0.00579 0.00578 2.10062 A63 2.10829 -0.00018 0.00000 -0.00115 -0.00115 2.10714 A64 2.08206 0.00028 0.00000 0.00182 0.00182 2.08387 A65 2.09270 -0.00010 0.00000 -0.00064 -0.00064 2.09206 A66 2.11519 -0.00542 0.00000 -0.03499 -0.03499 2.08021 A67 2.12813 0.00447 0.00000 0.02890 0.02891 2.15704 A68 2.03954 0.00094 0.00000 0.00606 0.00606 2.04560 A69 2.09768 -0.00106 0.00000 -0.00682 -0.00683 2.09085 A70 2.08710 0.00049 0.00000 0.00317 0.00318 2.09028 A71 2.09838 0.00056 0.00000 0.00365 0.00365 2.10204 A72 2.06797 -0.00005 0.00000 -0.00035 -0.00035 2.06762 A73 2.07946 -0.00033 0.00000 -0.00213 -0.00213 2.07733 A74 2.13575 0.00038 0.00000 0.00249 0.00248 2.13823 A75 2.06566 -0.00059 0.00000 -0.00380 -0.00380 2.06187 A76 2.09896 0.00062 0.00000 0.00399 0.00399 2.10295 A77 2.11855 -0.00003 0.00000 -0.00019 -0.00019 2.11836 A78 2.07663 0.00114 0.00000 0.00736 0.00737 2.08400 A79 2.12325 -0.00086 0.00000 -0.00557 -0.00558 2.11768 A80 2.08330 -0.00028 0.00000 -0.00179 -0.00179 2.08151 A81 2.08097 0.00172 0.00000 0.01109 0.01109 2.09206 A82 2.05111 -0.00090 0.00000 -0.00580 -0.00580 2.04531 A83 2.15109 -0.00082 0.00000 -0.00528 -0.00528 2.14581 A84 3.11945 0.00175 0.00000 0.01131 0.01131 3.13076 A85 3.14489 -0.00013 0.00000 -0.00084 -0.00084 3.14405 D1 0.00643 -0.00043 0.00000 -0.00280 -0.00276 0.00367 D2 3.11672 0.00008 0.00000 0.00054 0.00058 3.11730 D3 0.00827 0.00009 0.00000 0.00060 0.00061 0.00888 D4 -3.10594 -0.00006 0.00000 -0.00037 -0.00038 -3.10632 D5 1.25731 -0.00046 0.00000 -0.00299 -0.00300 1.25432 D6 -0.86255 0.00109 0.00000 0.00707 0.00711 -0.85544 D7 -2.95853 0.00032 0.00000 0.00209 0.00206 -2.95647 D8 0.01179 -0.00049 0.00000 -0.00315 -0.00311 0.00868 D9 3.07861 0.00001 0.00000 0.00007 0.00008 3.07869 D10 -0.01225 0.00038 0.00000 0.00247 0.00247 -0.00977 D11 -3.13866 0.00012 0.00000 0.00077 0.00077 -3.13790 D12 -3.07225 0.00004 0.00000 0.00025 0.00028 -3.07197 D13 0.08452 -0.00022 0.00000 -0.00145 -0.00143 0.08310 D14 -1.58430 -0.00016 0.00000 -0.00102 -0.00095 -1.58526 D15 2.55810 -0.00044 0.00000 -0.00284 -0.00286 2.55524 D16 0.50729 0.00062 0.00000 0.00403 0.00393 0.51122 D17 1.46770 0.00006 0.00000 0.00036 0.00046 1.46816 D18 -0.67309 -0.00023 0.00000 -0.00146 -0.00144 -0.67453 D19 -2.72390 0.00084 0.00000 0.00542 0.00534 -2.71855 D20 -0.00784 0.00039 0.00000 0.00249 0.00251 -0.00533 D21 3.13386 -0.00002 0.00000 -0.00014 -0.00014 3.13372 D22 0.00086 -0.00017 0.00000 -0.00110 -0.00111 -0.00025 D23 -3.14084 0.00025 0.00000 0.00159 0.00159 -3.13925 D24 0.00679 -0.00012 0.00000 -0.00076 -0.00076 0.00603 D25 3.13259 0.00015 0.00000 0.00097 0.00099 3.13358 D26 -0.01915 0.00061 0.00000 0.00394 0.00394 -0.01521 D27 -3.12909 0.00003 0.00000 0.00019 0.00024 -3.12885 D28 0.02606 -0.00054 0.00000 -0.00351 -0.00351 0.02256 D29 3.14031 -0.00008 0.00000 -0.00049 -0.00050 3.13980 D30 0.95042 -0.00033 0.00000 -0.00215 -0.00209 0.94833 D31 3.07995 -0.00186 0.00000 -0.01199 -0.01193 3.06802 D32 -1.09772 0.00044 0.00000 0.00283 0.00286 -1.09486 D33 3.06742 0.00086 0.00000 0.00555 0.00553 3.07294 D34 -1.08624 -0.00066 0.00000 -0.00429 -0.00432 -1.09056 D35 1.01928 0.00163 0.00000 0.01053 0.01048 1.02975 D36 -1.11830 0.00004 0.00000 0.00024 0.00024 -1.11806 D37 1.01123 -0.00149 0.00000 -0.00960 -0.00960 1.00163 D38 3.11675 0.00081 0.00000 0.00522 0.00519 3.12194 D39 -1.04967 0.00002 0.00000 0.00012 0.00016 -1.04950 D40 1.07826 0.00136 0.00000 0.00876 0.00879 1.08705 D41 -3.12926 -0.00030 0.00000 -0.00195 -0.00195 -3.13120 D42 3.11574 0.00061 0.00000 0.00392 0.00391 3.11965 D43 -1.03952 0.00194 0.00000 0.01255 0.01254 -1.02698 D44 1.03615 0.00029 0.00000 0.00185 0.00181 1.03795 D45 1.01902 -0.00122 0.00000 -0.00789 -0.00788 1.01114 D46 -3.13624 0.00012 0.00000 0.00075 0.00075 -3.13549 D47 -1.06058 -0.00154 0.00000 -0.00996 -0.00998 -1.07056 D48 -0.03399 -0.00028 0.00000 -0.00184 -0.00184 -0.03583 D49 3.13572 -0.00013 0.00000 -0.00085 -0.00085 3.13488 D50 2.03943 0.00021 0.00000 0.00133 0.00128 2.04071 D51 -1.07404 0.00036 0.00000 0.00231 0.00227 -1.07177 D52 -2.13920 0.00073 0.00000 0.00472 0.00475 -2.13445 D53 1.03051 0.00088 0.00000 0.00570 0.00575 1.03626 D54 1.01476 -0.00174 0.00000 -0.01126 -0.01123 1.00353 D55 3.11435 -0.00195 0.00000 -0.01261 -0.01262 3.10173 D56 -1.08243 -0.00164 0.00000 -0.01061 -0.01053 -1.09296 D57 -1.14149 0.00182 0.00000 0.01176 0.01174 -1.12976 D58 0.95810 0.00161 0.00000 0.01042 0.01034 0.96844 D59 3.04450 0.00192 0.00000 0.01242 0.01244 3.05694 D60 3.08521 0.00003 0.00000 0.00020 0.00019 3.08539 D61 -1.09839 -0.00018 0.00000 -0.00115 -0.00120 -1.09959 D62 0.98801 0.00013 0.00000 0.00085 0.00089 0.98890 D63 2.37928 -0.00047 0.00000 -0.00302 -0.00291 2.37637 D64 -0.79651 0.00008 0.00000 0.00049 0.00061 -0.79591 D65 -1.74964 -0.00032 0.00000 -0.00208 -0.00219 -1.75183 D66 1.35775 0.00022 0.00000 0.00143 0.00133 1.35908 D67 0.30988 0.00060 0.00000 0.00387 0.00386 0.31375 D68 -2.86591 0.00114 0.00000 0.00738 0.00738 -2.85853 D69 -0.02092 0.00026 0.00000 0.00167 0.00164 -0.01928 D70 -3.13295 -0.00025 0.00000 -0.00161 -0.00162 -3.13457 D71 3.09040 0.00046 0.00000 0.00299 0.00297 3.09337 D72 -0.02163 -0.00005 0.00000 -0.00029 -0.00029 -0.02192 D73 2.84684 -0.00034 0.00000 -0.00222 -0.00222 2.84462 D74 -0.30478 -0.00012 0.00000 -0.00078 -0.00078 -0.30557 D75 -0.32560 0.00015 0.00000 0.00096 0.00097 -0.32463 D76 2.80597 0.00037 0.00000 0.00240 0.00240 2.80837 D77 3.11894 0.00021 0.00000 0.00137 0.00136 3.12030 D78 -0.04450 0.00030 0.00000 0.00195 0.00194 -0.04256 D79 -0.01267 -0.00002 0.00000 -0.00012 -0.00012 -0.01279 D80 3.10708 0.00007 0.00000 0.00045 0.00046 3.10754 D81 -3.11663 -0.00035 0.00000 -0.00223 -0.00225 -3.11889 D82 0.00715 -0.00004 0.00000 -0.00026 -0.00027 0.00688 D83 0.01525 -0.00016 0.00000 -0.00102 -0.00102 0.01423 D84 3.13903 0.00015 0.00000 0.00095 0.00096 3.13999 D85 0.00189 0.00015 0.00000 0.00099 0.00099 0.00288 D86 3.13850 0.00001 0.00000 0.00008 0.00008 3.13858 D87 -3.11828 0.00009 0.00000 0.00058 0.00057 -3.11771 D88 0.01833 -0.00005 0.00000 -0.00033 -0.00034 0.01800 D89 -3.13550 -0.00019 0.00000 -0.00121 -0.00121 -3.13671 D90 0.00660 -0.00013 0.00000 -0.00081 -0.00081 0.00580 D91 0.01109 -0.00005 0.00000 -0.00032 -0.00033 0.01076 D92 -3.12999 0.00001 0.00000 0.00007 0.00007 -3.12992 D93 3.13802 0.00002 0.00000 0.00014 0.00014 3.13816 D94 -0.00110 0.00005 0.00000 0.00035 0.00035 -0.00075 D95 -0.00408 -0.00004 0.00000 -0.00026 -0.00026 -0.00435 D96 3.13998 -0.00001 0.00000 -0.00005 -0.00005 3.13992 D97 -0.00701 0.00020 0.00000 0.00132 0.00131 -0.00569 D98 -3.13068 -0.00011 0.00000 -0.00069 -0.00070 -3.13138 D99 3.13212 0.00017 0.00000 0.00110 0.00109 3.13322 D100 0.00845 -0.00014 0.00000 -0.00092 -0.00092 0.00753 D101 -3.11708 0.00015 0.00000 0.00099 0.00098 -3.11610 D102 0.01838 0.00018 0.00000 0.00114 0.00113 0.01951 D103 -0.00224 0.00007 0.00000 0.00045 0.00046 -0.00177 D104 3.13323 0.00009 0.00000 0.00060 0.00061 3.13384 D105 -0.02717 0.00030 0.00000 0.00193 0.00194 -0.02523 D106 3.11943 -0.00039 0.00000 -0.00254 -0.00256 3.11687 D107 3.14139 0.00055 0.00000 0.00353 0.00355 -3.13825 D108 0.00480 -0.00015 0.00000 -0.00094 -0.00095 0.00385 D109 3.13778 0.00006 0.00000 0.00037 0.00036 3.13815 D110 -0.00199 0.00006 0.00000 0.00037 0.00036 -0.00163 D111 0.00236 0.00003 0.00000 0.00022 0.00022 0.00257 D112 -3.13741 0.00003 0.00000 0.00022 0.00021 -3.13720 D113 -3.13597 -0.00011 0.00000 -0.00072 -0.00072 -3.13669 D114 0.00173 -0.00005 0.00000 -0.00032 -0.00032 0.00140 D115 0.00379 -0.00011 0.00000 -0.00071 -0.00072 0.00307 D116 3.14148 -0.00005 0.00000 -0.00032 -0.00032 3.14117 D117 -0.00129 0.00004 0.00000 0.00025 0.00026 -0.00103 D118 3.14131 -0.00009 0.00000 -0.00057 -0.00056 3.14075 D119 -3.13894 -0.00002 0.00000 -0.00015 -0.00015 -3.13909 D120 0.00366 -0.00015 0.00000 -0.00098 -0.00097 0.00269 D121 -3.13973 -0.00059 0.00000 -0.00383 -0.00381 3.13964 D122 -0.00306 0.00010 0.00000 0.00062 0.00062 -0.00245 D123 0.00087 -0.00047 0.00000 -0.00303 -0.00301 -0.00214 D124 3.13754 0.00022 0.00000 0.00142 0.00142 3.13896 Item Value Threshold Converged? Maximum Force 0.007740 0.000002 NO RMS Force 0.001832 0.000001 NO Maximum Displacement 0.334852 0.000006 NO RMS Displacement 0.091672 0.000004 NO Predicted change in Energy=-2.727356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986286 7.958348 6.702752 2 9 0 -2.027744 10.823753 2.759278 3 9 0 2.449703 9.397661 0.063718 4 8 0 1.033408 8.402547 4.475292 5 7 0 1.092718 11.201610 5.109863 6 7 0 2.114644 10.954046 5.956230 7 7 0 2.681286 12.588911 4.503058 8 7 0 -0.513922 7.385973 6.483613 9 7 0 3.777520 4.192210 11.971437 10 6 0 3.044444 11.821205 5.547545 11 6 0 1.464318 12.169696 4.258487 12 6 0 -0.130227 10.412819 5.144753 13 6 0 -0.087919 9.176544 4.195035 14 6 0 -1.387048 8.337211 4.376899 15 6 0 -1.416226 7.110195 3.434649 16 6 0 -1.506888 7.891439 5.807377 17 6 0 -2.173360 7.263256 8.055652 18 6 0 -0.868661 7.038212 7.765817 19 6 0 3.011720 4.675132 11.254987 20 6 0 0.141028 6.447447 8.667663 21 6 0 -0.072577 6.412530 10.040399 22 6 0 0.859440 5.836913 10.891465 23 6 0 2.038325 5.283253 10.366164 24 6 0 2.270672 5.321631 8.981508 25 6 0 1.324416 5.905020 8.144142 26 6 0 0.050168 9.647088 2.752229 27 6 0 1.189171 9.299597 2.030783 28 6 0 1.341385 9.744646 0.731958 29 6 0 0.390340 10.538362 0.096684 30 6 0 -0.746183 10.891234 0.806880 31 6 0 -0.898189 10.449385 2.104545 32 1 0 4.013599 11.893308 6.030501 33 1 0 0.807709 12.544084 3.484156 34 1 0 0.863621 7.971778 5.319825 35 1 0 -2.252771 8.980547 4.135804 36 1 0 -2.700910 7.043697 8.958008 37 1 0 -0.967104 6.855536 10.464272 38 1 0 0.680692 5.818954 11.964537 39 1 0 3.183502 4.895503 8.567831 40 1 0 1.492601 5.929507 7.075847 41 1 0 1.953078 8.686269 2.494021 42 1 0 0.543008 10.868523 -0.920324 43 1 0 -1.517546 11.506531 0.364183 44 1 0 -0.970606 11.063645 4.884941 45 1 0 -0.249515 10.073429 6.177586 46 1 0 -0.541678 6.481543 3.607723 47 1 0 -2.320430 6.515138 3.611105 48 1 0 -1.416088 7.427143 2.389077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967931 0.000000 3 F 8.700482 5.417317 0.000000 4 O 4.617016 4.263519 4.739001 0.000000 5 N 5.449249 3.924960 5.528040 2.870705 0.000000 6 N 5.962465 5.234201 6.103795 3.142037 1.349799 7 N 7.642129 5.322736 5.472244 4.499101 2.194622 8 N 2.547198 5.289675 7.351532 2.731485 4.362060 9 N 9.364396 12.749209 13.063445 9.024925 10.169613 10 C 7.254368 5.873366 6.024919 4.108674 2.093967 11 C 6.596799 4.031587 5.123598 3.797907 1.341685 12 C 4.075397 3.075699 5.788221 2.417316 1.455679 13 C 4.021588 2.921921 4.853474 1.391039 2.516288 14 C 2.847927 3.034812 5.869306 2.423336 3.858919 15 C 3.723567 3.823689 5.616145 2.958685 5.083386 16 C 1.730547 4.261533 7.135331 2.913552 4.266346 17 C 1.724627 6.383566 9.476255 4.939669 5.903860 18 C 2.541868 6.382729 8.712111 4.038172 5.313660 19 C 8.214526 11.635241 12.159879 7.985713 9.167335 20 C 3.990462 7.665810 9.384116 4.711129 6.013794 21 C 4.692456 8.734775 10.714807 6.012802 6.971612 22 C 6.069218 9.966788 11.508604 6.912309 7.890583 23 C 6.769300 10.251574 11.101260 6.741085 7.971813 24 C 6.307187 9.352319 9.806786 5.597218 7.138022 25 C 4.987576 8.026685 8.874574 4.447785 6.108551 26 C 5.261038 2.387951 3.612213 2.341920 3.010297 27 C 6.407861 3.633498 2.338355 2.608560 3.620455 28 C 7.587489 4.077442 1.339893 3.988562 4.620675 29 C 7.854821 3.608044 2.354414 4.914005 5.105409 30 C 6.955659 2.336410 3.605099 4.776793 4.689729 31 C 5.631068 1.358206 4.059493 3.679818 3.682594 32 H 8.058177 6.952890 6.654061 4.846197 3.139677 33 H 6.766293 3.394816 4.929049 4.264460 2.127532 34 H 4.090777 4.801058 5.672342 0.963133 3.244747 35 H 2.858699 2.311465 6.234512 3.353850 4.132094 36 H 2.450348 7.291518 10.544115 5.990522 6.818216 37 H 4.409345 8.731474 11.238706 6.501013 7.197285 38 H 6.760926 10.822220 12.552532 7.930205 8.725211 39 H 7.136233 9.800027 9.650277 5.802684 7.489720 40 H 4.931108 7.414799 7.881249 3.617965 5.640927 41 H 6.529977 4.526162 2.580521 2.202663 3.729583 42 H 8.890237 4.488902 2.601395 5.952663 6.064345 43 H 7.411090 2.542237 4.502963 5.748330 5.424752 44 H 4.124351 2.386113 6.141516 3.356386 2.080127 45 H 3.498468 3.925547 6.717279 2.708421 2.052904 46 H 4.211445 4.667231 5.478328 2.631318 5.216005 47 H 3.476278 4.401754 6.606593 3.944283 5.988228 48 H 4.621201 3.471042 4.922863 3.362104 5.286151 6 7 8 9 10 6 N 0.000000 7 N 2.259552 0.000000 8 N 4.463031 6.418919 0.000000 9 N 9.201646 11.290837 7.663733 0.000000 10 C 1.335483 1.346183 5.762766 10.000267 0.000000 11 C 2.187021 1.310178 5.634592 11.334936 2.068795 12 C 2.447625 3.612721 3.331901 10.028464 3.496330 13 C 3.333558 4.405409 2.936871 10.012873 4.316852 14 C 4.648006 5.885933 2.470920 10.076249 5.757321 15 C 5.796603 6.924408 3.191611 10.409917 6.823160 16 C 4.745231 6.427153 1.303370 8.922158 6.018737 17 C 6.034607 8.034371 2.289127 7.757427 7.368241 18 C 5.244852 7.352413 1.375073 6.882875 6.565831 19 C 8.264765 10.407960 6.522640 1.154540 9.145618 20 C 5.617515 7.843113 2.465739 5.406023 6.858734 21 C 6.487661 8.740342 3.713907 4.845820 7.691249 22 C 7.219219 9.472081 4.869791 3.519458 8.315255 23 C 7.184096 9.389464 5.099960 2.606162 8.183897 24 C 6.395369 8.546254 4.272581 3.533534 7.391568 25 C 5.559144 7.731299 2.886185 4.857944 6.685959 26 C 4.029370 4.317697 4.399325 11.342074 4.637484 27 C 4.359224 4.377001 5.137137 11.471772 4.708307 28 C 5.417896 4.909824 6.487452 12.770677 5.513835 29 C 6.122115 5.373017 7.179701 13.883674 6.196921 30 C 5.891018 5.318965 6.675784 13.783619 6.140652 31 C 4.916028 4.810726 5.358021 12.584517 5.411146 32 H 2.119849 2.142896 6.404673 9.729202 1.085223 33 H 3.216746 2.133182 6.111429 12.272225 3.127797 34 H 3.296058 5.028810 1.896100 8.186568 4.430116 35 H 5.126691 6.123731 3.328433 10.985887 6.174368 36 H 6.891376 8.919866 3.320045 7.692970 8.213703 37 H 6.827693 9.039823 4.041334 5.645911 8.057579 38 H 8.032754 10.271726 5.824361 3.498098 9.099018 39 H 6.683477 8.715683 4.921113 3.525905 7.556905 40 H 5.185217 7.237394 2.549150 5.675021 6.281403 41 H 4.141957 4.449396 4.867618 10.646435 4.510311 42 H 7.054385 6.078243 8.250063 14.873894 6.999865 43 H 6.690967 5.994333 7.445380 14.705964 6.912164 44 H 3.267788 3.976001 4.036036 10.953526 4.139270 45 H 2.532535 4.209666 2.717717 9.185557 3.781777 46 H 5.707436 6.963410 3.014881 9.687530 6.718272 47 H 6.698761 7.918552 3.503302 10.605477 7.790123 48 H 6.134305 6.921072 4.192950 11.369256 7.012848 11 12 13 14 15 11 C 0.000000 12 C 2.532718 0.000000 13 C 3.372303 1.559528 0.000000 14 C 4.778311 2.545063 1.557334 0.000000 15 C 5.880034 3.935171 2.571455 1.547338 0.000000 16 C 5.434208 2.948156 2.502921 1.503110 2.499679 17 C 7.191962 4.750524 4.786867 3.912146 4.685119 18 C 6.638997 4.336270 4.234679 3.666182 4.366237 19 C 10.368894 8.951416 8.928236 8.948077 9.310957 20 C 7.344118 5.311182 5.244501 4.931215 5.499883 21 C 8.302862 6.322420 6.465933 6.124334 6.777025 22 C 9.190561 7.412358 7.542731 7.330604 7.899620 23 C 9.222597 7.634016 7.600095 7.545272 7.957231 24 C 8.357818 6.812136 6.582828 6.608710 6.896362 25 C 7.373199 5.606476 5.319117 5.240201 5.580581 26 C 3.260704 2.518542 1.523866 2.533953 3.008626 27 C 3.643603 3.560461 2.515967 3.614880 3.681360 28 C 4.281634 4.699452 3.789269 4.765587 4.674323 29 C 4.597313 5.076391 4.345085 5.130733 5.114491 30 C 4.293527 4.407428 3.853968 4.436077 4.652997 31 C 3.630480 3.135916 2.578142 3.140678 3.631491 32 H 3.116931 4.488618 5.250924 6.674370 7.687628 33 H 1.082077 2.859999 3.556378 4.828222 5.871583 34 H 4.371475 2.641414 1.903166 2.467420 3.081219 35 H 4.899232 2.752194 2.174513 1.105208 2.165558 36 H 8.106201 5.700904 5.836323 4.938215 5.671184 37 H 8.524311 6.453829 6.742653 6.279157 7.048557 38 H 10.016447 8.262605 8.498784 8.257688 8.878252 39 H 8.627858 7.289653 6.939082 7.092192 7.239607 40 H 6.846771 5.144199 4.619563 4.623174 4.807662 41 H 3.935288 3.787810 2.701756 3.850132 3.836795 42 H 5.418667 6.119319 5.424736 6.180067 6.076958 43 H 4.949435 5.096539 4.706177 5.115028 5.363376 44 H 2.746752 1.094218 2.194597 2.804456 4.234582 45 H 3.318811 1.093692 2.181977 2.747891 4.203055 46 H 6.066516 4.241071 2.795329 2.179401 1.090867 47 H 6.835017 4.726625 3.522522 2.185771 1.096729 48 H 5.855190 4.261625 2.843576 2.186437 1.092556 16 17 18 19 20 16 C 0.000000 17 C 2.427661 0.000000 18 C 2.229533 1.355319 0.000000 19 C 7.774247 6.619607 5.728509 0.000000 20 C 3.603051 2.529129 1.477092 4.251614 0.000000 21 C 4.707749 3.012681 2.489769 3.742548 1.389694 22 C 5.972314 4.390235 3.768172 2.472690 2.415400 23 C 6.336695 5.195880 4.276944 1.451661 2.799997 24 C 5.563180 4.937260 3.778884 2.477060 2.429268 25 C 4.174041 3.753275 2.497367 3.746596 1.403108 26 C 3.852357 6.225192 5.725953 10.285331 6.725944 27 C 4.849155 7.193910 6.499165 10.478230 7.299421 28 C 6.107939 8.493952 7.853933 11.799328 8.676854 29 C 6.574016 8.980203 8.523599 12.874659 9.500496 30 C 5.880681 8.230659 7.955350 12.724964 9.073384 31 C 4.541428 6.869728 6.609613 11.504781 7.756933 32 H 6.822062 7.988560 7.100686 8.966666 7.183930 33 H 5.692260 7.594241 7.173386 11.276697 8.030081 34 H 2.421461 4.148495 3.139303 7.120980 3.748833 35 H 2.129942 4.280257 4.343434 9.845519 5.717046 36 H 3.474310 1.068064 2.185975 6.596996 2.918291 37 H 4.801160 2.724471 2.706422 4.605479 2.149952 38 H 6.855022 5.050842 4.638570 2.691744 3.399356 39 H 6.212528 5.879163 4.653434 2.701644 3.416891 40 H 3.801990 4.022210 2.698304 4.620216 2.151486 41 H 4.856073 7.069950 6.202430 9.693528 6.812467 42 H 7.637215 10.047126 9.597559 13.881312 10.565841 43 H 6.534322 8.808756 8.670128 13.630550 9.863721 44 H 3.346846 5.093425 4.951156 9.861516 6.070750 45 H 2.545412 3.889137 3.481143 8.096744 4.415966 46 H 2.785304 4.801826 4.207915 8.623829 5.105904 47 H 2.716554 4.509469 4.432029 9.499810 5.624246 48 H 3.450883 5.719300 5.418513 10.285107 6.542558 21 22 23 24 25 21 C 0.000000 22 C 1.387192 0.000000 23 C 2.416049 1.404368 0.000000 24 C 2.793229 2.430026 1.404539 0.000000 25 C 2.409347 2.787225 2.415293 1.391734 0.000000 26 C 7.974638 9.023275 8.998212 7.902159 6.685769 27 C 8.607039 9.518959 9.291429 8.081239 6.993897 28 C 9.987460 10.895789 10.639909 9.406471 8.347663 29 C 10.775632 11.783504 11.653078 10.473300 9.332842 30 C 10.284474 11.393991 11.427285 10.341491 9.109617 31 C 8.941791 10.078399 10.176757 9.144843 7.878322 32 H 7.925595 8.381981 8.148160 7.411692 6.896288 33 H 9.019711 9.992849 10.079489 9.193746 8.127707 34 H 5.058809 5.966644 5.837262 4.734025 3.529956 35 H 6.797956 8.075100 8.420265 7.571661 6.190469 36 H 2.911713 4.227371 5.248086 5.261434 4.261715 37 H 1.084482 2.134560 3.393273 3.877454 3.396697 38 H 2.149896 1.088007 2.164472 3.416699 3.875205 39 H 3.882252 3.418595 2.166975 1.089023 2.157507 40 H 3.386985 3.868902 3.397300 2.146264 1.081730 41 H 8.137628 8.934872 8.576620 7.314994 6.328857 42 H 11.847880 12.842724 12.681325 11.480379 10.363952 43 H 11.030229 12.190910 12.305000 11.263297 9.999072 44 H 7.001291 8.169829 8.515303 7.762632 6.519273 45 H 5.324923 6.434166 6.761965 6.065715 4.870342 46 H 6.450128 7.445239 7.332724 6.175134 4.939007 47 H 6.811696 7.973406 8.133087 7.165466 5.848553 48 H 7.834360 8.944130 8.953388 7.841271 6.553472 26 27 28 29 30 26 C 0.000000 27 C 1.392323 0.000000 28 C 2.399637 1.381371 0.000000 29 C 2.821703 2.431750 1.392137 0.000000 30 C 2.442634 2.788699 2.382902 1.385850 0.000000 31 C 1.400913 2.384225 2.719622 2.387410 1.379228 32 H 5.612607 5.540981 6.311263 7.083366 7.137640 33 H 3.082559 3.575542 3.961850 3.958798 3.509174 34 H 3.171894 3.561865 4.941643 5.838882 5.610825 35 H 2.768046 4.047205 5.008790 5.072209 4.123380 36 H 7.270334 8.258829 9.555270 10.014568 9.223090 37 H 8.264575 9.041388 10.411245 11.085700 10.469044 38 H 9.995939 10.538164 11.917148 12.775095 12.339259 39 H 8.137356 8.130584 9.397260 10.554807 10.565206 40 H 5.881725 6.074722 7.404261 8.435949 8.302459 41 H 2.147303 1.083657 2.144573 3.408756 3.872250 42 H 3.901595 3.404128 2.151869 1.080101 2.155403 43 H 3.408522 3.869681 3.378311 2.156139 1.081468 44 H 2.756279 3.990328 4.932781 5.005547 4.087870 45 H 3.464772 4.456973 5.682775 6.132124 5.455270 46 H 3.332090 3.663879 4.739599 5.445533 5.227994 47 H 4.020760 4.750572 5.668166 5.990472 5.430667 48 H 2.685133 3.228287 3.964911 4.265903 3.866787 31 32 33 34 35 31 C 0.000000 32 H 6.451644 0.000000 33 H 3.033345 4.145494 0.000000 34 H 4.424990 5.079944 4.927351 0.000000 35 H 2.849279 7.165295 4.742359 3.483019 0.000000 36 H 7.862472 8.784854 8.516321 5.177219 5.215925 37 H 9.099755 8.357325 9.177775 5.573409 6.798391 38 H 11.006962 9.122436 10.824065 6.987154 8.938117 39 H 9.448803 7.489752 9.486250 5.039332 8.116866 40 H 7.131551 6.558590 7.557906 2.765881 5.655131 41 H 3.374906 5.199763 4.144270 3.111684 4.524512 42 H 3.376767 7.836399 4.719853 6.887189 6.078261 43 H 2.128384 7.927820 4.027103 6.536270 4.598508 44 H 2.848362 5.181018 2.704866 3.621209 2.558212 45 H 4.141472 4.637644 3.804790 2.528194 3.062074 46 H 4.257983 7.477140 6.212127 2.669637 3.074367 47 H 4.446436 8.654370 6.793347 3.896114 2.521534 48 H 3.079468 7.917582 5.685733 3.752730 2.482773 36 37 38 39 40 36 H 0.000000 37 H 2.304412 0.000000 38 H 4.687690 2.457749 0.000000 39 H 6.276406 4.966462 4.319078 0.000000 40 H 4.729639 4.288252 4.956885 2.480792 0.000000 41 H 8.132698 8.683545 9.976530 7.264642 5.367020 42 H 11.078526 12.165259 13.839680 11.518432 9.446393 43 H 9.755566 11.133128 13.105305 11.537131 9.230960 44 H 5.978612 6.988356 8.964053 8.298570 6.101379 45 H 4.787416 5.407905 7.242558 6.656560 4.584095 46 H 5.796883 6.879908 8.471692 6.402747 4.058438 47 H 5.386420 6.993802 8.903440 7.581928 5.185230 48 H 6.704376 8.107842 9.933388 8.108171 5.715698 41 42 43 44 45 41 H 0.000000 42 H 4.290487 0.000000 43 H 4.953313 2.510557 0.000000 44 H 4.462772 6.002516 4.575210 0.000000 45 H 4.510463 7.186139 6.120241 1.780851 0.000000 46 H 3.510692 6.397292 6.059982 4.776079 4.426195 47 H 4.921845 6.905439 6.008422 4.912596 4.851490 48 H 3.598290 5.160744 4.555425 4.433051 4.766186 46 47 48 46 H 0.000000 47 H 1.779072 0.000000 48 H 1.773091 1.772834 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296124 0.0728557 0.0657566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2541662564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3124.2118414786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.039843 -0.003101 0.017001 Rot= 1.000000 0.000264 0.000333 -0.000887 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2397 725. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3646 728. Error on total polarization charges = 0.00962 SCF Done: E(RwB97XD) = -1794.99279835 A.U. after 13 cycles NFock= 13 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 0.000536891 -0.001022053 0.003084323 2 9 0.003021976 -0.001587607 0.000989223 3 9 0.002833875 -0.000697780 -0.002450526 4 8 0.008347070 0.000901435 -0.005931374 5 7 0.002254828 -0.003152521 -0.000355541 6 7 0.011193755 0.004779898 0.001031422 7 7 0.006252978 0.006292191 -0.003053863 8 7 0.003683253 0.001263867 -0.004291227 9 7 0.008426485 -0.005210479 0.007349311 10 6 -0.003625922 -0.014498486 0.013166975 11 6 -0.017838607 0.002436592 -0.012416928 12 6 0.000105653 0.002773440 0.000631006 13 6 -0.002808775 0.007945282 -0.002514032 14 6 -0.009229479 0.001289865 -0.005501923 15 6 -0.001813686 0.002543006 0.003317938 16 6 -0.000574188 -0.003693084 0.001652553 17 6 -0.007664812 0.003969142 -0.004818026 18 6 0.007585960 -0.002650036 -0.001668980 19 6 -0.016095073 0.010081586 -0.014119619 20 6 0.002391468 -0.000562513 -0.008249883 21 6 0.000348363 -0.000411752 0.008363940 22 6 0.003449665 -0.002268718 0.002384542 23 6 0.002159994 -0.001365757 0.001876147 24 6 -0.001078280 0.000825296 0.000820136 25 6 0.000727434 -0.001503690 0.004216111 26 6 -0.003583019 0.003494740 -0.001717227 27 6 0.000618964 -0.000379351 0.000732241 28 6 -0.005471920 0.004789104 -0.004136187 29 6 0.006851928 -0.004490014 0.002521035 30 6 -0.001004989 0.001320997 -0.001826992 31 6 0.000372102 -0.004040627 0.007331965 32 1 -0.003294183 -0.001135030 -0.000439155 33 1 0.000141734 -0.000658695 0.000377912 34 1 -0.000254307 -0.005890191 0.009887107 35 1 0.006438090 -0.004105626 0.002207765 36 1 -0.004889427 -0.001320530 0.007245301 37 1 0.000191503 -0.000251803 0.000580250 38 1 0.000662198 -0.000075761 -0.002742674 39 1 -0.003005177 0.001417267 0.001284428 40 1 0.000445160 0.000110557 -0.001330106 41 1 -0.001334698 0.000945963 -0.000779408 42 1 0.000606368 0.000455719 -0.002067246 43 1 -0.001043818 0.000828202 -0.000609080 44 1 0.001531613 -0.001379987 0.000770375 45 1 0.000393368 0.001669881 -0.001890795 46 1 0.000591453 -0.000318850 0.000424039 47 1 0.002354919 0.001848445 0.000161529 48 1 0.000091313 0.000688469 0.000503220 ------------------------------------------------------------------- Cartesian Forces: Max 0.017838607 RMS 0.004723513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013598465 RMS 0.003003979 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 76 77 78 79 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 80 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.04742287 RMS(Int)= 0.00029529 Iteration 2 RMS(Cart)= 0.00065002 RMS(Int)= 0.00000004 Iteration 3 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 3.27026 0.00294 0.00584 0.00000 0.00584 3.27610 R2 3.25907 -0.00351 -0.01213 0.00000 -0.01213 3.24694 R3 2.56664 -0.00247 -0.00617 0.00000 -0.00617 2.56046 R4 2.53203 0.00375 0.00845 0.00000 0.00845 2.54048 R5 2.62868 0.01010 0.02446 0.00000 0.02446 2.65314 R6 1.82006 0.01135 0.02041 0.00000 0.02041 1.84047 R7 2.55075 0.00394 0.00467 0.00000 0.00467 2.55542 R8 2.53542 0.00186 0.00530 0.00000 0.00530 2.54072 R9 2.75083 -0.00732 -0.01597 0.00000 -0.01597 2.73486 R10 2.52370 -0.01360 -0.02927 0.00000 -0.02927 2.49443 R11 2.54392 0.01248 0.02507 0.00000 0.02507 2.56899 R12 2.47588 0.00988 0.02065 0.00000 0.02065 2.49653 R13 2.46301 -0.00049 -0.00117 0.00000 -0.00117 2.46184 R14 2.59851 0.00378 0.00859 0.00000 0.00859 2.60710 R15 2.18176 0.01233 0.00987 0.00000 0.00987 2.19163 R16 2.05077 -0.00322 -0.00840 0.00000 -0.00840 2.04237 R17 2.04483 -0.00058 -0.00299 0.00000 -0.00299 2.04184 R18 2.94708 -0.00351 -0.01125 0.00000 -0.01125 2.93583 R19 2.06777 -0.00218 -0.00713 0.00000 -0.00713 2.06064 R20 2.06678 -0.00235 -0.00631 0.00000 -0.00631 2.06047 R21 2.94294 0.00426 0.01244 0.00000 0.01244 2.95538 R22 2.87969 0.00227 0.00445 0.00000 0.00445 2.88414 R23 2.92404 -0.00647 -0.02236 0.00000 -0.02236 2.90168 R24 2.84047 0.00256 0.00628 0.00000 0.00628 2.84674 R25 2.08854 -0.00792 -0.02459 0.00000 -0.02459 2.06395 R26 2.06144 0.00073 0.00212 0.00000 0.00212 2.06356 R27 2.07252 -0.00292 -0.00819 0.00000 -0.00819 2.06433 R28 2.06463 -0.00028 -0.00052 0.00000 -0.00052 2.06411 R29 2.56118 0.01012 0.02014 0.00000 0.02014 2.58132 R30 2.01835 0.00881 0.02210 0.00000 0.02210 2.04045 R31 2.79130 -0.00099 -0.00448 0.00000 -0.00448 2.78682 R32 2.74324 -0.01133 -0.03040 0.00000 -0.03040 2.71285 R33 2.62614 0.00834 0.01975 0.00000 0.01975 2.64590 R34 2.65149 -0.00329 -0.00637 0.00000 -0.00637 2.64512 R35 2.62141 -0.00143 -0.00301 0.00000 -0.00301 2.61840 R36 2.04937 -0.00003 -0.00007 0.00000 -0.00007 2.04930 R37 2.65387 -0.00554 -0.00902 0.00000 -0.00902 2.64485 R38 2.05603 -0.00281 -0.00780 0.00000 -0.00780 2.04823 R39 2.65419 -0.00456 -0.01040 0.00000 -0.01040 2.64379 R40 2.63000 -0.00561 -0.01056 0.00000 -0.01056 2.61944 R41 2.05796 -0.00356 -0.00953 0.00000 -0.00953 2.04843 R42 2.04417 0.00138 0.00348 0.00000 0.00348 2.04765 R43 2.63111 0.00244 0.00261 0.00000 0.00261 2.63372 R44 2.64734 -0.00728 -0.01146 0.00000 -0.01146 2.63588 R45 2.61041 0.00418 0.00754 0.00000 0.00754 2.61795 R46 2.04782 -0.00181 -0.00383 0.00000 -0.00383 2.04399 R47 2.63076 -0.00592 -0.01348 0.00000 -0.01348 2.61728 R48 2.61888 0.00397 0.00859 0.00000 0.00859 2.62747 R49 2.04110 0.00217 0.00578 0.00000 0.00578 2.04688 R50 2.60636 0.00489 0.00952 0.00000 0.00952 2.61588 R51 2.04368 0.00146 0.00366 0.00000 0.00366 2.04734 A1 1.55813 0.00241 0.00502 0.00000 0.00502 1.56315 A2 1.85815 0.00351 0.00351 0.00000 0.00351 1.86167 A3 1.89709 0.00695 0.01571 0.00000 0.01571 1.91280 A4 2.11957 -0.00336 -0.00762 0.00000 -0.00762 2.11194 A5 2.26383 -0.00360 -0.00732 0.00000 -0.00732 2.25651 A6 1.78865 0.00022 -0.00058 0.00000 -0.00058 1.78807 A7 1.78538 0.00079 0.00024 0.00000 0.00024 1.78562 A8 1.96637 -0.00246 -0.00844 0.00000 -0.00844 1.95793 A9 2.00415 0.00154 0.00513 0.00000 0.00513 2.00928 A10 2.12789 -0.00222 -0.00523 0.00000 -0.00523 2.12265 A11 2.15115 0.00068 0.00008 0.00000 0.00008 2.15123 A12 1.94946 -0.00950 -0.02048 0.00000 -0.02048 1.92898 A13 2.13610 0.00430 0.00823 0.00000 0.00823 2.14433 A14 2.19754 0.00519 0.01231 0.00000 0.01231 2.20985 A15 1.97378 -0.00606 -0.01923 0.00000 -0.01923 1.95455 A16 1.89361 0.00204 0.00792 0.00000 0.00792 1.90153 A17 1.85711 0.00127 0.00236 0.00000 0.00236 1.85947 A18 1.92596 0.00152 0.00496 0.00000 0.00496 1.93092 A19 1.90928 0.00235 0.00858 0.00000 0.00858 1.91786 A20 1.90184 -0.00104 -0.00446 0.00000 -0.00446 1.89739 A21 1.91799 -0.00051 -0.00400 0.00000 -0.00400 1.91399 A22 1.92735 0.00100 0.00206 0.00000 0.00206 1.92941 A23 1.86452 0.00135 0.00471 0.00000 0.00471 1.86923 A24 1.91081 0.00048 0.00448 0.00000 0.00448 1.91529 A25 1.91162 -0.00129 -0.00369 0.00000 -0.00369 1.90793 A26 1.93112 -0.00105 -0.00371 0.00000 -0.00371 1.92741 A27 1.95196 -0.00249 -0.00816 0.00000 -0.00816 1.94380 A28 1.91504 0.00477 0.01168 0.00000 0.01168 1.92671 A29 1.89045 -0.00096 -0.00555 0.00000 -0.00555 1.88490 A30 1.92074 -0.00182 -0.00581 0.00000 -0.00581 1.91494 A31 1.89018 0.00178 0.01230 0.00000 0.01230 1.90248 A32 1.89419 -0.00131 -0.00435 0.00000 -0.00435 1.88983 A33 1.92331 -0.00011 -0.00090 0.00000 -0.00090 1.92241 A34 1.92605 -0.00069 -0.00028 0.00000 -0.00028 1.92577 A35 1.93127 -0.00093 -0.00262 0.00000 -0.00262 1.92865 A36 1.89944 0.00035 -0.00057 0.00000 -0.00057 1.89887 A37 1.89538 0.00058 0.00099 0.00000 0.00099 1.89637 A38 1.88754 0.00085 0.00348 0.00000 0.00348 1.89103 A39 1.97995 0.00156 0.00472 0.00000 0.00472 1.98467 A40 2.15206 -0.00211 -0.00641 0.00000 -0.00641 2.14566 A41 2.15081 0.00055 0.00195 0.00000 0.00195 2.15277 A42 1.93149 -0.00279 -0.00551 0.00000 -0.00551 1.92598 A43 2.10922 0.00068 0.00086 0.00000 0.00086 2.11008 A44 2.24212 0.00211 0.00479 0.00000 0.00479 2.24691 A45 1.98860 0.00129 0.00433 0.00000 0.00433 1.99294 A46 2.08762 -0.00200 -0.00590 0.00000 -0.00590 2.08173 A47 2.20667 0.00072 0.00181 0.00000 0.00181 2.20847 A48 2.10376 0.00342 0.00972 0.00000 0.00972 2.11348 A49 2.09825 -0.00253 -0.00782 0.00000 -0.00782 2.09043 A50 2.08115 -0.00089 -0.00188 0.00000 -0.00188 2.07927 A51 2.10969 -0.00159 -0.00330 0.00000 -0.00330 2.10638 A52 2.09740 0.00147 0.00266 0.00000 0.00266 2.10007 A53 2.07590 0.00012 0.00068 0.00000 0.00068 2.07658 A54 2.09221 -0.00161 -0.00408 0.00000 -0.00408 2.08813 A55 2.09620 0.00105 0.00334 0.00000 0.00334 2.09955 A56 2.09476 0.00056 0.00071 0.00000 0.00071 2.09547 A57 2.09325 -0.00141 -0.00138 0.00000 -0.00138 2.09187 A58 2.09918 -0.00171 -0.00594 0.00000 -0.00594 2.09324 A59 2.09076 0.00312 0.00731 0.00000 0.00731 2.09807 A60 2.08533 0.00141 0.00290 0.00000 0.00290 2.08823 A61 2.09723 -0.00063 -0.00197 0.00000 -0.00197 2.09526 A62 2.10062 -0.00078 -0.00093 0.00000 -0.00093 2.09969 A63 2.10714 -0.00044 -0.00091 0.00000 -0.00091 2.10624 A64 2.08387 0.00040 0.00117 0.00000 0.00117 2.08505 A65 2.09206 0.00005 -0.00018 0.00000 -0.00018 2.09188 A66 2.08021 0.00699 0.01879 0.00000 0.01879 2.09900 A67 2.15704 -0.00628 -0.01718 0.00000 -0.01718 2.13985 A68 2.04560 -0.00072 -0.00169 0.00000 -0.00169 2.04390 A69 2.09085 0.00114 0.00223 0.00000 0.00223 2.09308 A70 2.09028 -0.00060 -0.00166 0.00000 -0.00166 2.08862 A71 2.10204 -0.00054 -0.00056 0.00000 -0.00056 2.10147 A72 2.06762 0.00109 0.00166 0.00000 0.00166 2.06928 A73 2.07733 -0.00066 -0.00137 0.00000 -0.00137 2.07595 A74 2.13823 -0.00043 -0.00028 0.00000 -0.00028 2.13795 A75 2.06187 -0.00040 0.00040 0.00000 0.00040 2.06227 A76 2.10295 -0.00017 -0.00093 0.00000 -0.00093 2.10202 A77 2.11836 0.00057 0.00053 0.00000 0.00053 2.11889 A78 2.08400 -0.00028 -0.00248 0.00000 -0.00248 2.08152 A79 2.11768 0.00013 0.00085 0.00000 0.00085 2.11852 A80 2.08151 0.00015 0.00163 0.00000 0.00163 2.08314 A81 2.09206 -0.00357 -0.00811 0.00000 -0.00811 2.08395 A82 2.04531 0.00288 0.00624 0.00000 0.00624 2.05155 A83 2.14581 0.00069 0.00183 0.00000 0.00183 2.14765 A84 3.13076 0.00085 0.01043 0.00000 0.01043 3.14119 A85 3.14405 -0.00007 -0.00180 0.00000 -0.00180 3.14225 D1 0.00367 -0.00005 -0.00355 0.00000 -0.00355 0.00013 D2 3.11730 0.00021 0.01057 0.00000 0.01057 3.12786 D3 0.00888 -0.00006 -0.00075 0.00000 -0.00075 0.00813 D4 -3.10632 -0.00020 -0.00640 0.00000 -0.00640 -3.11272 D5 1.25432 0.00061 0.00194 0.00000 0.00194 1.25626 D6 -0.85544 -0.00030 -0.00236 0.00000 -0.00236 -0.85780 D7 -2.95647 -0.00043 -0.00193 0.00000 -0.00193 -2.95840 D8 0.00868 0.00011 -0.00336 0.00000 -0.00336 0.00532 D9 3.07869 -0.00009 0.00744 0.00000 0.00744 3.08613 D10 -0.00977 -0.00010 0.00330 0.00000 0.00330 -0.00647 D11 -3.13790 -0.00019 -0.00324 0.00000 -0.00324 -3.14114 D12 -3.07197 0.00005 -0.00878 0.00000 -0.00878 -3.08074 D13 0.08310 -0.00004 -0.01532 0.00000 -0.01532 0.06778 D14 -1.58526 -0.00037 -0.00201 0.00000 -0.00201 -1.58726 D15 2.55524 0.00029 -0.00108 0.00000 -0.00108 2.55416 D16 0.51122 -0.00019 -0.00112 0.00000 -0.00112 0.51009 D17 1.46816 -0.00014 0.01216 0.00000 0.01216 1.48033 D18 -0.67453 0.00051 0.01309 0.00000 0.01309 -0.66143 D19 -2.71855 0.00003 0.01305 0.00000 0.01305 -2.70550 D20 -0.00533 0.00001 0.00268 0.00000 0.00268 -0.00265 D21 3.13372 -0.00016 -0.00170 0.00000 -0.00170 3.13202 D22 -0.00025 -0.00006 -0.00080 0.00000 -0.00080 -0.00104 D23 -3.13925 0.00011 0.00367 0.00000 0.00367 -3.13558 D24 0.00603 0.00008 -0.00158 0.00000 -0.00158 0.00445 D25 3.13358 0.00016 0.00522 0.00000 0.00522 3.13880 D26 -0.01521 0.00013 0.00684 0.00000 0.00684 -0.00837 D27 -3.12885 -0.00007 -0.00719 0.00000 -0.00719 -3.13604 D28 0.02256 -0.00018 -0.00751 0.00000 -0.00751 0.01505 D29 3.13980 0.00015 0.00680 0.00000 0.00680 -3.13658 D30 0.94833 -0.00019 -0.00046 0.00000 -0.00046 0.94787 D31 3.06802 0.00103 0.00241 0.00000 0.00241 3.07042 D32 -1.09486 -0.00077 -0.00168 0.00000 -0.00168 -1.09654 D33 3.07294 -0.00068 -0.00008 0.00000 -0.00008 3.07286 D34 -1.09056 0.00054 0.00278 0.00000 0.00278 -1.08777 D35 1.02975 -0.00127 -0.00131 0.00000 -0.00131 1.02845 D36 -1.11806 0.00046 0.00298 0.00000 0.00298 -1.11507 D37 1.00163 0.00168 0.00585 0.00000 0.00585 1.00747 D38 3.12194 -0.00012 0.00176 0.00000 0.00176 3.12370 D39 -1.04950 0.00002 0.00929 0.00000 0.00929 -1.04021 D40 1.08705 -0.00064 0.00449 0.00000 0.00449 1.09154 D41 -3.13120 -0.00005 0.00260 0.00000 0.00260 -3.12860 D42 3.11965 -0.00030 0.01004 0.00000 0.01004 3.12969 D43 -1.02698 -0.00095 0.00524 0.00000 0.00524 -1.02174 D44 1.03795 -0.00037 0.00334 0.00000 0.00334 1.04130 D45 1.01114 0.00166 0.01409 0.00000 0.01409 1.02523 D46 -3.13549 0.00101 0.00929 0.00000 0.00929 -3.12620 D47 -1.07056 0.00159 0.00740 0.00000 0.00740 -1.06316 D48 -0.03583 0.00066 0.00607 0.00000 0.00607 -0.02976 D49 3.13488 0.00076 0.00943 0.00000 0.00943 -3.13888 D50 2.04071 0.00012 0.00199 0.00000 0.00199 2.04270 D51 -1.07177 0.00022 0.00535 0.00000 0.00535 -1.06642 D52 -2.13445 -0.00079 0.00282 0.00000 0.00282 -2.13163 D53 1.03626 -0.00068 0.00617 0.00000 0.00617 1.04243 D54 1.00353 0.00159 0.00259 0.00000 0.00259 1.00612 D55 3.10173 0.00151 0.00113 0.00000 0.00113 3.10287 D56 -1.09296 0.00153 0.00361 0.00000 0.00361 -1.08934 D57 -1.12976 -0.00152 -0.00267 0.00000 -0.00267 -1.13242 D58 0.96844 -0.00160 -0.00412 0.00000 -0.00412 0.96432 D59 3.05694 -0.00158 -0.00164 0.00000 -0.00164 3.05529 D60 3.08539 0.00005 -0.00133 0.00000 -0.00133 3.08406 D61 -1.09959 -0.00003 -0.00279 0.00000 -0.00279 -1.10239 D62 0.98890 -0.00001 -0.00031 0.00000 -0.00031 0.98859 D63 2.37637 0.00048 -0.00719 0.00000 -0.00719 2.36918 D64 -0.79591 0.00077 0.00831 0.00000 0.00831 -0.78760 D65 -1.75183 -0.00065 -0.01353 0.00000 -0.01353 -1.76535 D66 1.35908 -0.00037 0.00197 0.00000 0.00197 1.36105 D67 0.31375 -0.00033 -0.00458 0.00000 -0.00458 0.30916 D68 -2.85853 -0.00004 0.01091 0.00000 0.01091 -2.84762 D69 -0.01928 0.00013 0.00463 0.00000 0.00463 -0.01465 D70 -3.13457 -0.00018 -0.01078 0.00000 -0.01078 3.13784 D71 3.09337 0.00024 0.01075 0.00000 0.01075 3.10412 D72 -0.02192 -0.00006 -0.00466 0.00000 -0.00466 -0.02658 D73 2.84462 -0.00033 -0.01244 0.00000 -0.01244 2.83218 D74 -0.30557 -0.00009 -0.00183 0.00000 -0.00183 -0.30740 D75 -0.32463 0.00004 0.00382 0.00000 0.00382 -0.32081 D76 2.80837 0.00028 0.01443 0.00000 0.01443 2.82280 D77 3.12030 0.00020 0.01181 0.00000 0.01181 3.13211 D78 -0.04256 0.00022 0.01423 0.00000 0.01423 -0.02834 D79 -0.01279 -0.00003 0.00130 0.00000 0.00130 -0.01149 D80 3.10754 -0.00001 0.00372 0.00000 0.00372 3.11125 D81 -3.11889 -0.00037 -0.01685 0.00000 -0.01685 -3.13574 D82 0.00688 -0.00011 -0.00724 0.00000 -0.00724 -0.00037 D83 0.01423 -0.00012 -0.00640 0.00000 -0.00640 0.00783 D84 3.13999 0.00015 0.00321 0.00000 0.00321 -3.13998 D85 0.00288 0.00014 0.00440 0.00000 0.00440 0.00728 D86 3.13858 0.00001 0.00054 0.00000 0.00054 3.13913 D87 -3.11771 0.00011 0.00199 0.00000 0.00199 -3.11572 D88 0.01800 -0.00003 -0.00187 0.00000 -0.00187 0.01613 D89 -3.13671 -0.00019 -0.00811 0.00000 -0.00811 3.13836 D90 0.00580 -0.00011 -0.00511 0.00000 -0.00511 0.00069 D91 0.01076 -0.00006 -0.00427 0.00000 -0.00427 0.00649 D92 -3.12992 0.00003 -0.00127 0.00000 -0.00127 -3.13118 D93 3.13816 0.00003 0.00306 0.00000 0.00306 3.14122 D94 -0.00075 0.00003 0.00336 0.00000 0.00336 0.00261 D95 -0.00435 -0.00005 0.00005 0.00000 0.00005 -0.00429 D96 3.13992 -0.00005 0.00036 0.00000 0.00036 3.14028 D97 -0.00569 0.00013 0.00567 0.00000 0.00567 -0.00003 D98 -3.13138 -0.00014 -0.00399 0.00000 -0.00399 -3.13538 D99 3.13322 0.00013 0.00536 0.00000 0.00536 3.13858 D100 0.00753 -0.00014 -0.00430 0.00000 -0.00430 0.00323 D101 -3.11610 0.00022 0.00682 0.00000 0.00682 -3.10928 D102 0.01951 0.00023 0.00718 0.00000 0.00718 0.02670 D103 -0.00177 0.00001 0.00336 0.00000 0.00336 0.00159 D104 3.13384 0.00003 0.00373 0.00000 0.00373 3.13757 D105 -0.02523 0.00026 0.00252 0.00000 0.00252 -0.02271 D106 3.11687 -0.00007 -0.00870 0.00000 -0.00870 3.10817 D107 -3.13825 0.00024 0.00545 0.00000 0.00545 -3.13280 D108 0.00385 -0.00009 -0.00577 0.00000 -0.00577 -0.00192 D109 3.13815 0.00006 0.00129 0.00000 0.00129 3.13943 D110 -0.00163 0.00007 0.00141 0.00000 0.00141 -0.00022 D111 0.00257 0.00004 0.00093 0.00000 0.00093 0.00350 D112 -3.13720 0.00005 0.00105 0.00000 0.00105 -3.13616 D113 -3.13669 -0.00008 -0.00388 0.00000 -0.00388 -3.14057 D114 0.00140 -0.00002 -0.00109 0.00000 -0.00109 0.00031 D115 0.00307 -0.00009 -0.00399 0.00000 -0.00399 -0.00092 D116 3.14117 -0.00003 -0.00121 0.00000 -0.00121 3.13996 D117 -0.00103 0.00002 0.00166 0.00000 0.00166 0.00062 D118 3.14075 -0.00002 0.00044 0.00000 0.00044 3.14118 D119 -3.13909 -0.00004 -0.00115 0.00000 -0.00115 -3.14024 D120 0.00269 -0.00008 -0.00237 0.00000 -0.00237 0.00032 D121 3.13964 -0.00025 -0.00776 0.00000 -0.00776 3.13188 D122 -0.00245 0.00007 0.00326 0.00000 0.00326 0.00082 D123 -0.00214 -0.00022 -0.00656 0.00000 -0.00656 -0.00870 D124 3.13896 0.00010 0.00446 0.00000 0.00446 -3.13977 Item Value Threshold Converged? Maximum Force 0.013598 0.000002 NO RMS Force 0.003004 0.000001 NO Maximum Displacement 0.171232 0.000006 NO RMS Displacement 0.047321 0.000004 NO Predicted change in Energy=-5.389641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992679 7.928981 6.676313 2 9 0 -2.010316 10.812058 2.836373 3 9 0 2.406546 9.473202 -0.004683 4 8 0 1.072678 8.393368 4.466229 5 7 0 1.119784 11.165840 5.085700 6 7 0 2.149029 10.902028 5.922176 7 7 0 2.709793 12.539586 4.466779 8 7 0 -0.511128 7.358982 6.485979 9 7 0 3.787913 4.282822 11.980811 10 6 0 3.073505 11.750354 5.512211 11 6 0 1.474534 12.137351 4.226647 12 6 0 -0.104110 10.395645 5.143547 13 6 0 -0.064918 9.168855 4.191155 14 6 0 -1.365284 8.318832 4.371016 15 6 0 -1.373332 7.103161 3.433012 16 6 0 -1.498743 7.859483 5.799485 17 6 0 -2.209005 7.237941 8.040336 18 6 0 -0.890725 7.009013 7.765342 19 6 0 2.996927 4.745757 11.270121 20 6 0 0.109845 6.431324 8.681823 21 6 0 -0.108100 6.401644 10.064585 22 6 0 0.832808 5.846702 10.917003 23 6 0 2.017160 5.318231 10.390799 24 6 0 2.250774 5.350528 9.011784 25 6 0 1.300492 5.904292 8.168151 26 6 0 0.059960 9.652990 2.749153 27 6 0 1.184963 9.327167 1.993763 28 6 0 1.308925 9.802293 0.698344 29 6 0 0.347554 10.602980 0.104291 30 6 0 -0.780455 10.934332 0.846585 31 6 0 -0.902702 10.458386 2.140696 32 1 0 4.042337 11.806118 5.987953 33 1 0 0.810570 12.515756 3.462823 34 1 0 0.910036 7.951512 5.318790 35 1 0 -2.220314 8.956009 4.134763 36 1 0 -2.757271 7.024745 8.945779 37 1 0 -1.010955 6.829855 10.485896 38 1 0 0.658587 5.829142 11.986644 39 1 0 3.169502 4.941581 8.607162 40 1 0 1.475369 5.925850 7.099004 41 1 0 1.959235 8.707933 2.426175 42 1 0 0.479359 10.957302 -0.910757 43 1 0 -1.564534 11.557595 0.433632 44 1 0 -0.943915 11.046301 4.897690 45 1 0 -0.211574 10.060670 6.175592 46 1 0 -0.493132 6.482709 3.613913 47 1 0 -2.269085 6.500624 3.600063 48 1 0 -1.365271 7.425180 2.389309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901257 0.000000 3 F 8.727655 5.419668 0.000000 4 O 4.650511 4.243977 4.788977 0.000000 5 N 5.469887 3.870679 5.516591 2.841226 0.000000 6 N 5.987060 5.179809 6.102091 3.093814 1.352270 7 N 7.658845 5.284128 5.430344 4.457720 2.190518 8 N 2.553276 5.243179 7.423708 2.767270 4.371822 9 N 9.349257 12.644016 13.133936 8.985435 10.101357 10 C 7.263375 5.821146 6.005529 4.045583 2.083409 11 C 6.608119 3.979126 5.086304 3.773102 1.344489 12 C 4.096051 3.021601 5.801600 2.419236 1.447226 13 C 4.035478 2.884462 4.879121 1.403984 2.488309 14 C 2.848647 2.997895 5.891182 2.440959 3.846010 15 C 3.717965 3.810203 5.632257 2.952141 5.045034 16 C 1.733638 4.214195 7.179397 2.945303 4.277636 17 C 1.718208 6.316251 9.540547 4.987855 5.936253 18 C 2.539790 6.325454 8.793038 4.081119 5.338712 19 C 8.192152 11.532589 12.240037 7.956177 9.109786 20 C 3.986314 7.606260 9.485950 4.748462 6.030566 21 C 4.704672 8.678550 10.823497 6.058283 6.999612 22 C 6.078954 9.901247 11.615135 6.939418 7.898081 23 C 6.761057 10.172121 11.201850 6.741590 7.946313 24 C 6.292586 9.280135 9.915512 5.595432 7.107119 25 C 4.975567 7.967150 8.986417 4.466725 6.100660 26 C 5.264352 2.374255 3.622486 2.358091 2.978488 27 C 6.429144 3.622802 2.346781 2.645312 3.597922 28 C 7.599290 4.075310 1.344366 4.029620 4.598252 29 C 7.842123 3.614904 2.351111 4.943145 5.072236 30 C 6.921836 2.342384 3.607843 4.795041 4.651300 31 C 5.598010 1.354938 4.065017 3.684363 3.641976 32 H 8.062102 6.896029 6.635510 4.772985 3.124954 33 H 6.769765 3.354462 4.881380 4.250836 2.133451 34 H 4.132138 4.782632 5.735368 0.973935 3.229587 35 H 2.847949 2.274827 6.229794 3.357116 4.116295 36 H 2.454289 7.226792 10.619356 6.050455 6.861519 37 H 4.432632 8.681697 11.345433 6.559153 7.245891 38 H 6.777955 10.755462 12.654108 7.956342 8.735908 39 H 7.115139 9.725997 9.761228 5.784361 7.439318 40 H 4.914739 7.361729 7.994571 3.630745 5.624708 41 H 6.572054 4.511424 2.587430 2.246498 3.717400 42 H 8.876340 4.501173 2.595683 5.986465 6.034163 43 H 7.360537 2.554938 4.506250 5.764465 5.385236 44 H 4.132629 2.332618 6.142759 3.360187 2.075690 45 H 3.539684 3.866580 6.737616 2.711295 2.044940 46 H 4.209244 4.652922 5.517737 2.613202 5.167144 47 H 3.468012 4.386189 6.609988 3.937017 5.954476 48 H 4.613099 3.476621 4.914488 3.345830 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466260 6.425742 0.000000 9 N 9.121781 11.215933 7.624808 0.000000 10 C 1.319994 1.359449 5.751692 9.905412 0.000000 11 C 2.203584 1.321106 5.646259 11.277074 2.087857 12 C 2.437072 3.601743 3.345013 9.963063 3.473958 13 C 3.301800 4.374565 2.956511 9.969773 4.273058 14 C 4.629189 5.867725 2.474664 10.037619 5.725427 15 C 5.747552 6.877159 3.182679 10.375820 6.759721 16 C 4.751670 6.433603 1.302750 8.885383 6.010562 17 C 6.074915 8.066742 2.305095 7.760354 7.393118 18 C 5.271900 7.377770 1.379617 6.862358 6.578148 19 C 8.198727 10.349477 6.482547 1.159762 9.067732 20 C 5.635700 7.863662 2.463308 5.387724 6.864531 21 C 6.519789 8.772132 3.726305 4.831174 7.710734 22 C 7.227520 9.482782 4.871050 3.508569 8.311774 23 C 7.152955 9.365987 5.079815 2.595338 8.141786 24 C 6.354147 8.517648 4.247550 3.509689 7.340413 25 C 5.544527 7.727445 2.868414 4.832474 6.661383 26 C 3.999047 4.278351 4.421819 11.311934 4.595093 27 C 4.340741 4.331345 5.189458 11.487466 4.670964 28 C 5.404036 4.863775 6.540571 12.802499 5.484706 29 C 6.097747 5.325591 7.210186 13.886403 6.163836 30 C 5.860422 5.278681 6.682696 13.750766 6.106305 31 C 4.879495 4.774116 5.351740 12.528660 5.370896 32 H 2.099124 2.151190 6.384285 9.621801 1.080776 33 H 3.231719 2.148382 6.121982 12.214822 3.147492 34 H 3.256489 5.001546 1.932131 8.131666 4.375980 35 H 5.106172 6.103951 3.316628 10.931511 6.142495 36 H 6.946026 8.964580 3.347759 7.718095 8.253406 37 H 6.884449 9.092567 4.065605 5.634828 8.101337 38 H 8.045705 10.285226 5.828032 3.490534 9.100047 39 H 6.616452 8.665090 4.887769 3.492549 7.479794 40 H 5.157624 7.224536 2.525042 5.646188 6.244741 41 H 4.131839 4.405561 4.940078 10.687223 4.474544 42 H 7.034189 6.032939 8.284966 14.889182 6.972305 43 H 6.659161 5.958226 7.441029 14.659753 6.880445 44 H 3.261393 3.970537 4.038105 10.876831 4.124680 45 H 2.518839 4.195170 2.735907 9.114822 3.753245 46 H 5.642648 6.904482 3.002822 9.652555 6.638714 47 H 6.654644 7.874610 3.486502 10.575575 7.730410 48 H 6.076177 6.861427 4.185289 11.332547 6.939912 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344121 1.553577 0.000000 14 C 4.760935 2.549611 1.563918 0.000000 15 C 5.838088 3.921391 2.560043 1.535504 0.000000 16 C 5.441907 2.967722 2.521316 1.506431 2.487558 17 C 7.219204 4.774208 4.810585 3.917154 4.684437 18 C 6.664583 4.354521 4.256957 3.669097 4.360144 19 C 10.322978 8.892277 8.891032 8.910297 9.277758 20 C 7.366798 5.317990 5.262197 4.931708 5.495561 21 C 8.335742 6.337877 6.492804 6.137821 6.787540 22 C 9.205701 7.409689 7.555107 7.334369 7.902902 23 C 9.208235 7.603523 7.589330 7.528765 7.943060 24 C 8.340327 6.779524 6.571188 6.589645 6.879576 25 C 7.376772 5.594050 5.323365 5.230162 5.568498 26 C 3.218083 2.512285 1.526221 2.538058 3.003934 27 C 3.600939 3.567141 2.532942 3.629302 3.682732 28 C 4.234247 4.701974 3.806365 4.779181 4.685960 29 C 4.540727 5.063703 4.350782 5.133818 5.127432 30 C 4.237576 4.383093 3.849033 4.427695 4.660363 31 C 3.580694 3.107861 2.563037 3.125061 3.626170 32 H 3.131378 4.460435 5.201268 6.634608 7.614132 33 H 1.080494 2.855931 3.535349 4.813868 5.836652 34 H 4.362646 2.651978 1.924583 2.492044 3.080525 35 H 4.876606 2.751093 2.166613 1.092193 2.154734 36 H 8.143532 5.732294 5.869618 4.953861 5.684367 37 H 8.574693 6.486750 6.781569 6.303519 7.067474 38 H 10.033784 8.262121 8.511568 8.263921 8.883493 39 H 8.593075 7.242926 6.916100 7.065058 7.216758 40 H 6.843477 5.128122 4.620082 4.608426 4.789641 41 H 3.903530 3.806557 2.724849 3.871206 3.833409 42 H 5.364309 6.108231 5.433625 6.185577 6.095506 43 H 4.894795 5.066188 4.698287 5.102184 5.373530 44 H 2.736710 1.090445 2.190121 2.809631 4.228243 45 H 3.309676 1.090355 2.180558 2.760713 4.197414 46 H 6.018483 4.219264 2.780640 2.169148 1.091988 47 H 6.795586 4.715999 3.511010 2.171889 1.092396 48 H 5.800419 4.242643 2.824530 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735257 6.613941 5.702600 0.000000 20 C 3.596535 2.537558 1.474721 4.227963 0.000000 21 C 4.717018 3.034926 2.503581 3.719740 1.400148 22 C 5.972973 4.411732 3.775513 2.453606 2.420845 23 C 6.316620 5.202924 4.267031 1.435576 2.792387 24 C 5.538285 4.939196 3.764732 2.454094 2.420862 25 C 4.155607 3.756531 2.486784 3.720526 1.399737 26 C 3.866620 6.243179 5.749484 10.262242 6.751162 27 C 4.882611 7.241886 6.556938 10.503492 7.366948 28 C 6.138334 8.535606 7.910962 11.839779 8.748551 29 C 6.585652 8.991122 8.552288 12.884176 9.541135 30 C 5.873828 8.213046 7.955469 12.697133 9.080786 31 C 4.527284 6.847149 6.598103 11.453718 7.747827 32 H 6.805514 8.009981 7.106788 8.879352 7.183999 33 H 5.698578 7.610965 7.192377 11.229735 8.046694 34 H 2.457998 4.200525 3.180670 7.074625 3.776409 35 H 2.119984 4.266777 4.328938 9.790769 5.699072 36 H 3.489963 1.079757 2.208545 6.611138 2.939757 37 H 4.822916 2.753656 2.729097 4.584931 2.160949 38 H 6.859832 5.077513 4.648855 2.674876 3.403760 39 H 6.179783 5.875618 4.633398 2.675720 3.403882 40 H 3.777966 4.022723 2.686196 4.594124 2.150692 41 H 4.904763 7.145201 6.286120 9.746334 6.909148 42 H 7.650929 10.058976 9.630203 13.903066 10.613133 43 H 6.517111 8.771357 8.654339 13.588140 9.854686 44 H 3.358107 5.097086 4.952369 9.789534 6.060370 45 H 2.577496 3.928715 3.507301 8.031003 4.422290 46 H 2.771910 4.807058 4.203503 8.591568 5.103913 47 H 2.697662 4.501474 4.416772 9.467852 5.611451 48 H 3.440311 5.716734 5.412958 10.250702 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788821 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007187 9.044274 9.000862 7.907679 6.705013 27 C 8.681524 9.584459 9.342072 8.136475 7.060629 28 C 10.064732 10.967878 10.702900 9.477266 8.425704 29 C 10.819718 11.822537 11.684536 10.514462 9.381449 30 C 10.294118 11.397364 11.421876 10.345902 9.123430 31 C 8.937370 10.064949 10.149433 9.123951 7.869184 32 H 7.940617 8.373246 8.098090 7.350367 6.863128 33 H 9.044865 10.002078 10.062657 9.176363 8.129673 34 H 5.095220 5.981319 5.821096 4.711783 3.530216 35 H 6.793307 8.061521 8.386154 7.534948 6.162570 36 H 2.942463 4.261710 5.272139 5.280897 4.280836 37 H 1.084442 2.133520 3.385783 3.873021 3.401676 38 H 2.147062 1.083879 2.157191 3.407921 3.872800 39 H 3.872795 3.408041 2.156645 1.083982 2.147729 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242461 9.030484 8.656134 7.397797 6.423756 42 H 11.897784 12.889494 12.723565 11.533891 10.422751 43 H 11.020902 12.176313 12.284272 11.254730 9.999550 44 H 6.997731 8.150135 8.470714 7.718396 6.494116 45 H 5.340735 6.428782 6.725023 6.024332 4.850991 46 H 6.462661 7.449680 7.320092 6.160184 4.928766 47 H 6.816868 7.974143 8.116898 7.144128 5.827943 48 H 7.844614 8.946771 8.938898 7.825416 6.543272 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824975 2.428797 1.385003 0.000000 30 C 2.442929 2.786013 2.380965 1.390395 0.000000 31 C 1.394848 2.378990 2.720686 2.393949 1.384266 32 H 5.566427 5.501213 6.282263 7.050989 7.103028 33 H 3.044366 3.530638 3.905584 3.892664 3.446297 34 H 3.196981 3.608852 4.993297 5.876875 5.635210 35 H 2.757779 4.039498 4.998069 5.054816 4.098667 36 H 7.296755 8.317023 9.605670 10.030733 9.208128 37 H 8.305067 9.120030 10.488727 11.129229 10.479322 38 H 10.015558 10.600515 11.984764 12.809238 12.338344 39 H 8.135287 8.179780 9.467717 10.597813 10.570799 40 H 5.900522 6.141399 7.484848 8.489612 8.322643 41 H 2.145856 1.081633 2.146142 3.402920 3.867540 42 H 3.907949 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750507 3.990029 4.925175 4.984084 4.055947 45 H 3.461274 4.469455 5.690247 6.121063 5.430030 46 H 3.332327 3.678564 4.771539 5.477302 5.249535 47 H 4.010724 4.743415 5.667728 5.991372 5.427286 48 H 2.669065 3.205885 3.957442 4.272410 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408681 0.000000 33 H 2.985983 4.162234 0.000000 34 H 4.435169 5.011694 4.928167 0.000000 35 H 2.823038 7.125885 4.723299 3.494284 0.000000 36 H 7.844646 8.822978 8.540696 5.240524 5.211907 37 H 9.100567 8.398241 9.217970 5.625594 6.805877 38 H 10.991370 9.119117 10.834640 7.001997 8.928460 39 H 9.425135 7.398916 9.454994 4.997826 8.072676 40 H 7.126285 6.511629 7.555834 2.755372 5.623758 41 H 3.366938 5.159877 4.110181 3.168629 4.522106 42 H 3.386794 7.810730 4.654748 6.930188 6.062234 43 H 2.135497 7.896154 3.966760 6.556836 4.571287 44 H 2.819284 5.160301 2.701176 3.632104 2.565263 45 H 4.112934 4.601908 3.798860 2.537846 3.069250 46 H 4.259593 7.385475 6.174150 2.651956 3.061316 47 H 4.434031 8.583958 6.759062 3.894343 2.513403 48 H 3.078330 7.834864 5.639209 3.746453 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726987 2.457853 0.000000 39 H 6.291333 4.956959 4.302715 0.000000 40 H 4.746935 4.297682 4.956360 2.472531 0.000000 41 H 8.220936 8.792515 10.068848 7.338580 5.459803 42 H 11.094687 12.212311 13.880673 11.576552 9.511247 43 H 9.717304 11.122319 13.085470 11.532100 9.240387 44 H 5.987337 7.000783 8.946510 8.243057 6.075997 45 H 4.834392 5.445723 7.240948 6.599187 4.560176 46 H 5.817982 6.900203 8.476805 6.381418 4.041157 47 H 5.393487 7.007565 8.908248 7.555123 5.156926 48 H 6.714560 8.126172 9.937413 8.086663 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518974 0.000000 44 H 4.472654 5.980943 4.535901 0.000000 45 H 4.538771 7.176188 6.086164 1.772238 0.000000 46 H 3.518018 6.437419 6.084124 4.762107 4.409453 47 H 4.912119 6.911109 6.007964 4.909490 4.851868 48 H 3.563587 5.173875 4.576159 4.425160 4.755288 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320477 0.0729813 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5161234403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4736688793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.007957 -0.001134 0.002261 Rot= 1.000000 0.000067 -0.000087 0.000191 Ang= 0.03 deg. B after Tr= 0.004381 -0.005118 0.002628 Rot= 1.000000 0.000223 -0.000109 -0.000283 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3102 1624. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 2 cycles NFock= 2 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000001772 0.000001425 2 9 0.000000427 0.000001663 0.000001281 3 9 -0.000001311 -0.000000225 -0.000000626 4 8 0.000000832 -0.000002774 -0.000001321 5 7 0.000001190 -0.000000052 0.000000481 6 7 0.000001444 0.000001577 0.000000526 7 7 0.000002442 -0.000000858 -0.000000028 8 7 -0.000000403 0.000000646 -0.000000245 9 7 -0.000000169 -0.000003067 -0.000001817 10 6 0.000001585 -0.000002279 0.000000123 11 6 0.000000500 -0.000000232 -0.000000258 12 6 0.000000934 0.000001112 0.000000891 13 6 -0.000000173 0.000000705 0.000000018 14 6 -0.000000337 0.000001836 -0.000000269 15 6 -0.000001352 0.000000898 0.000000338 16 6 0.000000770 0.000000629 0.000000438 17 6 0.000000763 0.000000945 0.000000803 18 6 0.000000217 0.000000370 -0.000000043 19 6 0.000000118 -0.000002586 -0.000001872 20 6 -0.000000203 -0.000000412 -0.000000311 21 6 0.000000319 -0.000000626 -0.000000156 22 6 0.000000308 -0.000001262 -0.000000464 23 6 -0.000000099 -0.000001671 -0.000001235 24 6 -0.000000619 -0.000001581 -0.000001172 25 6 -0.000000532 -0.000001003 -0.000000648 26 6 -0.000000561 0.000000845 0.000000213 27 6 -0.000000921 0.000000151 0.000000044 28 6 -0.000000976 0.000000361 -0.000000533 29 6 -0.000000373 0.000000747 0.000000555 30 6 -0.000000149 0.000001359 0.000000889 31 6 0.000000725 0.000001492 0.000000324 32 1 0.000001931 -0.000002243 -0.000000721 33 1 0.000001197 0.000000381 0.000000797 34 1 -0.000000592 -0.000000773 0.000000507 35 1 0.000000690 0.000000737 0.000001250 36 1 -0.000000035 0.000001042 0.000001057 37 1 0.000001018 -0.000000174 0.000000135 38 1 0.000000408 -0.000001251 -0.000000669 39 1 -0.000001107 -0.000002058 -0.000001603 40 1 -0.000000734 -0.000000915 -0.000000895 41 1 -0.000000966 -0.000000253 -0.000001152 42 1 -0.000000771 0.000000963 0.000000305 43 1 -0.000000073 0.000002034 0.000001174 44 1 0.000001024 0.000000396 0.000000993 45 1 0.000000780 -0.000000331 0.000000597 46 1 -0.000002263 0.000000458 -0.000000281 47 1 -0.000002063 0.000001940 0.000000724 48 1 -0.000001827 0.000001567 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003067 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006863 RMS 0.000000845 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 Update second derivatives using D2CorX and points 76 77 78 79 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 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00095 0.00240 0.00314 0.00425 Eigenvalues --- 0.00661 0.00749 0.00818 0.00969 0.01105 Eigenvalues --- 0.01169 0.01444 0.01681 0.01727 0.01799 Eigenvalues --- 0.01958 0.01995 0.02069 0.02087 0.02095 Eigenvalues --- 0.02159 0.02187 0.02200 0.02224 0.02291 Eigenvalues --- 0.02356 0.02418 0.02481 0.02595 0.02732 Eigenvalues --- 0.02823 0.03258 0.03723 0.03945 0.04366 Eigenvalues --- 0.04479 0.04684 0.05162 0.05249 0.05350 Eigenvalues --- 0.05468 0.05630 0.06324 0.06474 0.07013 Eigenvalues --- 0.07574 0.08001 0.08330 0.08835 0.10432 Eigenvalues --- 0.10939 0.11697 0.12553 0.13384 0.13664 Eigenvalues --- 0.14213 0.14648 0.14840 0.15075 0.15526 Eigenvalues --- 0.15716 0.15865 0.15922 0.16129 0.16332 Eigenvalues --- 0.16604 0.17741 0.18142 0.19333 0.19830 Eigenvalues --- 0.20666 0.20833 0.21482 0.21754 0.21986 Eigenvalues --- 0.22227 0.22545 0.22951 0.23453 0.23759 Eigenvalues --- 0.24235 0.25000 0.25591 0.26908 0.27415 Eigenvalues --- 0.28330 0.29173 0.29820 0.30983 0.31298 Eigenvalues --- 0.31673 0.32467 0.32747 0.33493 0.33962 Eigenvalues --- 0.34154 0.34483 0.34660 0.34841 0.35035 Eigenvalues --- 0.35243 0.35379 0.35482 0.35534 0.35586 Eigenvalues --- 0.35691 0.35895 0.36138 0.36604 0.37135 Eigenvalues --- 0.37495 0.37886 0.38775 0.39179 0.40149 Eigenvalues --- 0.41104 0.41768 0.43135 0.43660 0.44089 Eigenvalues --- 0.44568 0.45305 0.46084 0.46324 0.47400 Eigenvalues --- 0.48082 0.48327 0.48846 0.49276 0.49696 Eigenvalues --- 0.50488 0.51429 0.51676 0.52961 0.57385 Eigenvalues --- 0.60146 0.65483 1.25566 RFO step: Lambda=-1.60669997D-08 EMin= 2.74093490D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.03070258 RMS(Int)= 0.00021122 Iteration 2 RMS(Cart)= 0.00047216 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00185 0.00183 3.27793 R2 3.24694 0.00000 0.00000 -0.00189 -0.00189 3.24505 R3 2.56046 0.00000 0.00000 0.00020 0.00020 2.56066 R4 2.54048 0.00000 0.00000 0.00351 0.00351 2.54399 R5 2.65314 0.00000 0.00000 -0.00340 -0.00340 2.64974 R6 1.84047 0.00000 0.00000 0.00749 0.00749 1.84796 R7 2.55542 0.00000 0.00000 0.00059 0.00060 2.55602 R8 2.54072 0.00000 0.00000 -0.00080 -0.00078 2.53993 R9 2.73486 0.00000 0.00000 -0.00161 -0.00161 2.73325 R10 2.49443 0.00000 0.00000 -0.00141 -0.00143 2.49300 R11 2.56899 0.00000 0.00000 0.00336 0.00335 2.57234 R12 2.49653 0.00000 0.00000 -0.00360 -0.00359 2.49294 R13 2.46184 0.00000 0.00000 -0.00065 -0.00066 2.46118 R14 2.60710 0.00000 0.00000 -0.00672 -0.00670 2.60040 R15 2.19163 0.00000 0.00000 -0.00021 -0.00021 2.19142 R16 2.04237 0.00000 0.00000 0.00052 0.00052 2.04289 R17 2.04184 0.00000 0.00000 -0.00146 -0.00146 2.04037 R18 2.93583 0.00000 0.00000 -0.00733 -0.00733 2.92850 R19 2.06064 0.00000 0.00000 -0.00223 -0.00223 2.05841 R20 2.06047 0.00000 0.00000 0.00191 0.00191 2.06238 R21 2.95538 0.00000 0.00000 -0.00418 -0.00418 2.95120 R22 2.88414 0.00000 0.00000 -0.00697 -0.00697 2.87717 R23 2.90168 0.00000 0.00000 -0.00058 -0.00058 2.90110 R24 2.84674 0.00000 0.00000 0.00106 0.00106 2.84781 R25 2.06395 0.00000 0.00000 0.00201 0.00201 2.06596 R26 2.06356 0.00000 0.00000 -0.00510 -0.00510 2.05846 R27 2.06433 0.00000 0.00000 0.00368 0.00368 2.06801 R28 2.06411 0.00000 0.00000 0.00181 0.00181 2.06592 R29 2.58132 0.00000 0.00000 0.00090 0.00092 2.58224 R30 2.04045 0.00000 0.00000 0.00104 0.00104 2.04149 R31 2.78682 0.00000 0.00000 -0.00197 -0.00197 2.78485 R32 2.71285 0.00000 0.00000 -0.00285 -0.00285 2.71000 R33 2.64590 0.00000 0.00000 -0.00018 -0.00019 2.64570 R34 2.64512 0.00000 0.00000 0.00376 0.00375 2.64887 R35 2.61840 0.00000 0.00000 0.00309 0.00309 2.62149 R36 2.04930 0.00000 0.00000 0.00527 0.00527 2.05457 R37 2.64485 0.00000 0.00000 -0.00434 -0.00432 2.64052 R38 2.04823 0.00000 0.00000 0.00003 0.00003 2.04826 R39 2.64379 0.00000 0.00000 0.00047 0.00048 2.64427 R40 2.61944 0.00000 0.00000 0.00177 0.00177 2.62121 R41 2.04843 0.00000 0.00000 -0.00015 -0.00015 2.04828 R42 2.04765 0.00000 0.00000 0.00098 0.00098 2.04863 R43 2.63372 0.00000 0.00000 0.00093 0.00093 2.63464 R44 2.63588 0.00000 0.00000 0.00068 0.00068 2.63656 R45 2.61795 0.00000 0.00000 -0.00012 -0.00013 2.61782 R46 2.04399 0.00000 0.00000 0.00032 0.00032 2.04431 R47 2.61728 0.00000 0.00000 -0.00123 -0.00123 2.61604 R48 2.62747 0.00000 0.00000 -0.00163 -0.00163 2.62583 R49 2.04688 0.00000 0.00000 0.00053 0.00053 2.04741 R50 2.61588 0.00000 0.00000 -0.00014 -0.00014 2.61575 R51 2.04734 0.00000 0.00000 0.00051 0.00051 2.04785 A1 1.56315 0.00000 0.00000 -0.00400 -0.00400 1.55915 A2 1.86167 0.00000 0.00000 -0.00551 -0.00551 1.85616 A3 1.91280 0.00000 0.00000 0.00022 0.00023 1.91303 A4 2.11194 0.00000 0.00000 0.00944 0.00939 2.12133 A5 2.25651 0.00000 0.00000 -0.00880 -0.00885 2.24766 A6 1.78807 0.00000 0.00000 -0.00057 -0.00056 1.78751 A7 1.78562 0.00000 0.00000 -0.00045 -0.00042 1.78521 A8 1.95793 0.00000 0.00000 -0.00216 -0.00211 1.95582 A9 2.00928 0.00000 0.00000 -0.00029 -0.00030 2.00898 A10 2.12265 0.00000 0.00000 0.00121 0.00120 2.12385 A11 2.15123 0.00000 0.00000 -0.00087 -0.00087 2.15035 A12 1.92898 0.00000 0.00000 0.00110 0.00106 1.93004 A13 2.14433 0.00000 0.00000 -0.00342 -0.00353 2.14080 A14 2.20985 0.00000 0.00000 0.00216 0.00205 2.21190 A15 1.95455 0.00001 0.00000 0.01103 0.01098 1.96554 A16 1.90153 0.00000 0.00000 -0.00327 -0.00323 1.89830 A17 1.85947 0.00000 0.00000 0.00162 0.00149 1.86096 A18 1.93092 0.00000 0.00000 -0.01301 -0.01298 1.91794 A19 1.91786 0.00000 0.00000 0.00907 0.00900 1.92686 A20 1.89739 0.00000 0.00000 -0.00537 -0.00534 1.89205 A21 1.91399 0.00000 0.00000 -0.00403 -0.00404 1.90995 A22 1.92941 0.00000 0.00000 0.00122 0.00122 1.93062 A23 1.86923 0.00000 0.00000 -0.00061 -0.00063 1.86860 A24 1.91529 0.00000 0.00000 0.00268 0.00269 1.91797 A25 1.90793 0.00000 0.00000 -0.00423 -0.00425 1.90368 A26 1.92741 0.00000 0.00000 0.00477 0.00477 1.93218 A27 1.94380 0.00000 0.00000 -0.00471 -0.00470 1.93910 A28 1.92671 0.00000 0.00000 -0.00035 -0.00035 1.92636 A29 1.88490 0.00000 0.00000 0.01479 0.01479 1.89970 A30 1.91494 0.00000 0.00000 0.00344 0.00344 1.91837 A31 1.90248 0.00000 0.00000 -0.00528 -0.00527 1.89721 A32 1.88983 0.00000 0.00000 -0.00797 -0.00798 1.88185 A33 1.92241 0.00000 0.00000 -0.00354 -0.00355 1.91886 A34 1.92577 0.00000 0.00000 0.00554 0.00555 1.93132 A35 1.92865 0.00000 0.00000 -0.00530 -0.00530 1.92335 A36 1.89887 0.00000 0.00000 -0.00072 -0.00072 1.89816 A37 1.89637 0.00000 0.00000 0.00107 0.00105 1.89743 A38 1.89103 0.00000 0.00000 0.00305 0.00306 1.89408 A39 1.98467 0.00000 0.00000 0.00329 0.00326 1.98793 A40 2.14566 0.00000 0.00000 0.00054 0.00051 2.14616 A41 2.15277 0.00000 0.00000 -0.00365 -0.00368 2.14909 A42 1.92598 0.00000 0.00000 0.00197 0.00201 1.92799 A43 2.11008 0.00000 0.00000 -0.00351 -0.00353 2.10655 A44 2.24691 0.00000 0.00000 0.00152 0.00150 2.24841 A45 1.99294 0.00000 0.00000 0.00104 0.00094 1.99388 A46 2.08173 0.00000 0.00000 0.00294 0.00276 2.08448 A47 2.20847 0.00000 0.00000 -0.00368 -0.00385 2.20462 A48 2.11348 0.00000 0.00000 -0.00122 -0.00120 2.11228 A49 2.09043 0.00000 0.00000 0.00240 0.00242 2.09285 A50 2.07927 0.00000 0.00000 -0.00120 -0.00124 2.07803 A51 2.10638 0.00000 0.00000 -0.00106 -0.00110 2.10529 A52 2.10007 0.00000 0.00000 0.00458 0.00459 2.10465 A53 2.07658 0.00000 0.00000 -0.00363 -0.00363 2.07295 A54 2.08813 0.00000 0.00000 0.00357 0.00355 2.09167 A55 2.09955 0.00000 0.00000 -0.00812 -0.00813 2.09142 A56 2.09547 0.00000 0.00000 0.00448 0.00446 2.09994 A57 2.09187 0.00000 0.00000 -0.00328 -0.00331 2.08857 A58 2.09324 0.00000 0.00000 0.00589 0.00586 2.09910 A59 2.09807 0.00000 0.00000 -0.00265 -0.00267 2.09539 A60 2.08823 0.00000 0.00000 0.00225 0.00224 2.09047 A61 2.09526 0.00000 0.00000 0.00259 0.00259 2.09785 A62 2.09969 0.00000 0.00000 -0.00483 -0.00482 2.09486 A63 2.10624 0.00000 0.00000 -0.00108 -0.00111 2.10512 A64 2.08505 0.00000 0.00000 -0.00026 -0.00024 2.08481 A65 2.09188 0.00000 0.00000 0.00132 0.00134 2.09322 A66 2.09900 0.00000 0.00000 0.00712 0.00710 2.10610 A67 2.13985 0.00000 0.00000 -0.00546 -0.00547 2.13438 A68 2.04390 0.00000 0.00000 -0.00147 -0.00146 2.04245 A69 2.09308 0.00000 0.00000 -0.00191 -0.00190 2.09118 A70 2.08862 0.00000 0.00000 0.00292 0.00290 2.09152 A71 2.10147 0.00000 0.00000 -0.00104 -0.00105 2.10042 A72 2.06928 0.00000 0.00000 0.00239 0.00235 2.07163 A73 2.07595 0.00000 0.00000 -0.00482 -0.00486 2.07110 A74 2.13795 0.00000 0.00000 0.00241 0.00239 2.14034 A75 2.06227 0.00000 0.00000 0.00030 0.00031 2.06258 A76 2.10202 0.00000 0.00000 -0.00010 -0.00010 2.10192 A77 2.11889 0.00000 0.00000 -0.00020 -0.00021 2.11868 A78 2.08152 0.00000 0.00000 -0.00219 -0.00217 2.07935 A79 2.11852 0.00000 0.00000 0.00291 0.00290 2.12143 A80 2.08314 0.00000 0.00000 -0.00072 -0.00073 2.08241 A81 2.08395 0.00000 0.00000 0.00149 0.00142 2.08537 A82 2.05155 0.00000 0.00000 -0.00414 -0.00421 2.04733 A83 2.14765 0.00000 0.00000 0.00284 0.00280 2.15044 A84 3.14119 0.00000 0.00000 -0.00524 -0.00524 3.13596 A85 3.14225 0.00000 0.00000 -0.01362 -0.01362 3.12863 D1 0.00013 0.00000 0.00000 -0.00107 -0.00109 -0.00096 D2 3.12786 0.00000 0.00000 0.01340 0.01343 3.14129 D3 0.00813 0.00000 0.00000 -0.00452 -0.00451 0.00362 D4 -3.11272 0.00000 0.00000 -0.00363 -0.00359 -3.11631 D5 1.25626 0.00000 0.00000 0.00932 0.00932 1.26558 D6 -0.85780 0.00000 0.00000 0.00783 0.00783 -0.84996 D7 -2.95840 0.00000 0.00000 0.00173 0.00173 -2.95667 D8 0.00532 0.00000 0.00000 -0.00050 -0.00051 0.00481 D9 3.08613 0.00000 0.00000 0.01257 0.01266 3.09880 D10 -0.00647 0.00000 0.00000 0.00347 0.00348 -0.00299 D11 -3.14114 0.00000 0.00000 0.02660 0.02655 -3.11459 D12 -3.08074 0.00000 0.00000 -0.01187 -0.01180 -3.09254 D13 0.06778 0.00000 0.00000 0.01125 0.01128 0.07905 D14 -1.58726 0.00000 0.00000 -0.01439 -0.01440 -1.60167 D15 2.55416 0.00000 0.00000 -0.00296 -0.00297 2.55119 D16 0.51009 0.00000 0.00000 0.00413 0.00413 0.51423 D17 1.48033 0.00000 0.00000 0.00207 0.00207 1.48239 D18 -0.66143 0.00000 0.00000 0.01350 0.01350 -0.64793 D19 -2.70550 0.00000 0.00000 0.02059 0.02060 -2.68490 D20 -0.00265 0.00000 0.00000 -0.00264 -0.00261 -0.00526 D21 3.13202 0.00000 0.00000 0.00534 0.00535 3.13736 D22 -0.00104 0.00000 0.00000 0.00465 0.00462 0.00358 D23 -3.13558 0.00000 0.00000 -0.00349 -0.00348 -3.13907 D24 0.00445 0.00000 0.00000 -0.00468 -0.00467 -0.00021 D25 3.13880 0.00000 0.00000 -0.02891 -0.02894 3.10986 D26 -0.00837 0.00000 0.00000 0.00635 0.00637 -0.00200 D27 -3.13604 0.00000 0.00000 -0.00823 -0.00821 3.13894 D28 0.01505 0.00000 0.00000 -0.01009 -0.01009 0.00495 D29 -3.13658 0.00000 0.00000 0.02020 0.02029 -3.11629 D30 0.94787 0.00000 0.00000 -0.01327 -0.01323 0.93465 D31 3.07042 0.00000 0.00000 -0.01263 -0.01259 3.05783 D32 -1.09654 0.00000 0.00000 -0.00774 -0.00771 -1.10425 D33 3.07286 0.00000 0.00000 -0.01903 -0.01903 3.05384 D34 -1.08777 0.00000 0.00000 -0.01839 -0.01839 -1.10617 D35 1.02845 0.00000 0.00000 -0.01350 -0.01351 1.01494 D36 -1.11507 0.00000 0.00000 -0.02813 -0.02816 -1.14323 D37 1.00747 0.00000 0.00000 -0.02748 -0.02752 0.97995 D38 3.12370 0.00000 0.00000 -0.02260 -0.02264 3.10106 D39 -1.04021 0.00000 0.00000 -0.00754 -0.00754 -1.04776 D40 1.09154 0.00000 0.00000 -0.00662 -0.00663 1.08492 D41 -3.12860 0.00000 0.00000 -0.00764 -0.00763 -3.13624 D42 3.12969 0.00000 0.00000 -0.00504 -0.00505 3.12464 D43 -1.02174 0.00000 0.00000 -0.00413 -0.00413 -1.02587 D44 1.04130 0.00000 0.00000 -0.00515 -0.00514 1.03616 D45 1.02523 0.00000 0.00000 -0.00455 -0.00456 1.02067 D46 -3.12620 0.00000 0.00000 -0.00363 -0.00364 -3.12984 D47 -1.06316 0.00000 0.00000 -0.00465 -0.00465 -1.06781 D48 -0.02976 0.00000 0.00000 0.01108 0.01109 -0.01867 D49 -3.13888 0.00000 0.00000 0.00372 0.00371 -3.13517 D50 2.04270 0.00000 0.00000 0.00363 0.00364 2.04634 D51 -1.06642 0.00000 0.00000 -0.00374 -0.00373 -1.07016 D52 -2.13163 0.00000 0.00000 0.00724 0.00724 -2.12439 D53 1.04243 0.00000 0.00000 -0.00013 -0.00013 1.04230 D54 1.00612 0.00000 0.00000 -0.03096 -0.03095 0.97517 D55 3.10287 0.00000 0.00000 -0.03058 -0.03059 3.07228 D56 -1.08934 0.00000 0.00000 -0.02662 -0.02663 -1.11597 D57 -1.13242 0.00000 0.00000 -0.02972 -0.02971 -1.16213 D58 0.96432 0.00000 0.00000 -0.02935 -0.02934 0.93497 D59 3.05529 0.00000 0.00000 -0.02538 -0.02539 3.02991 D60 3.08406 0.00000 0.00000 -0.01893 -0.01892 3.06514 D61 -1.10239 0.00000 0.00000 -0.01856 -0.01856 -1.12094 D62 0.98859 0.00000 0.00000 -0.01460 -0.01460 0.97399 D63 2.36918 0.00000 0.00000 -0.00416 -0.00416 2.36502 D64 -0.78760 0.00000 0.00000 0.01175 0.01175 -0.77586 D65 -1.76535 0.00000 0.00000 -0.00799 -0.00799 -1.77335 D66 1.36105 0.00000 0.00000 0.00792 0.00791 1.36897 D67 0.30916 0.00000 0.00000 -0.01710 -0.01709 0.29207 D68 -2.84762 0.00000 0.00000 -0.00119 -0.00118 -2.84880 D69 -0.01465 0.00000 0.00000 0.00905 0.00906 -0.00558 D70 3.13784 0.00000 0.00000 -0.02388 -0.02383 3.11401 D71 3.10412 0.00000 0.00000 0.00799 0.00798 3.11210 D72 -0.02658 0.00000 0.00000 -0.02495 -0.02491 -0.05149 D73 2.83218 0.00000 0.00000 -0.03238 -0.03238 2.79980 D74 -0.30740 0.00000 0.00000 -0.02636 -0.02636 -0.33376 D75 -0.32081 0.00000 0.00000 0.00205 0.00204 -0.31876 D76 2.82280 0.00000 0.00000 0.00806 0.00806 2.83087 D77 3.13211 0.00000 0.00000 -0.01184 -0.01185 3.12026 D78 -0.02834 0.00000 0.00000 -0.01920 -0.01921 -0.04755 D79 -0.01149 0.00000 0.00000 -0.01782 -0.01781 -0.02930 D80 3.11125 0.00000 0.00000 -0.02518 -0.02518 3.08607 D81 -3.13574 0.00000 0.00000 0.01209 0.01208 -3.12366 D82 -0.00037 0.00000 0.00000 0.00908 0.00908 0.00871 D83 0.00783 0.00000 0.00000 0.01799 0.01798 0.02581 D84 -3.13998 0.00000 0.00000 0.01498 0.01498 -3.12501 D85 0.00728 0.00000 0.00000 0.00453 0.00453 0.01181 D86 3.13913 0.00000 0.00000 -0.00474 -0.00469 3.13444 D87 -3.11572 0.00000 0.00000 0.01171 0.01168 -3.10404 D88 0.01613 0.00000 0.00000 0.00244 0.00246 0.01859 D89 3.13836 0.00000 0.00000 -0.00450 -0.00448 3.13389 D90 0.00069 0.00000 0.00000 0.00887 0.00887 0.00956 D91 0.00649 0.00000 0.00000 0.00481 0.00486 0.01135 D92 -3.13118 0.00000 0.00000 0.01819 0.01821 -3.11298 D93 3.14122 0.00000 0.00000 0.00469 0.00474 -3.13723 D94 0.00261 0.00000 0.00000 0.00251 0.00254 0.00515 D95 -0.00429 0.00000 0.00000 -0.00872 -0.00871 -0.01300 D96 3.14028 0.00000 0.00000 -0.01090 -0.01091 3.12937 D97 -0.00003 0.00000 0.00000 -0.00484 -0.00484 -0.00487 D98 -3.13538 0.00000 0.00000 -0.00182 -0.00182 -3.13720 D99 3.13858 0.00000 0.00000 -0.00264 -0.00263 3.13595 D100 0.00323 0.00000 0.00000 0.00038 0.00039 0.00362 D101 -3.10928 0.00000 0.00000 -0.00038 -0.00042 -3.10970 D102 0.02670 0.00000 0.00000 -0.00665 -0.00668 0.02001 D103 0.00159 0.00000 0.00000 0.00651 0.00649 0.00808 D104 3.13757 0.00000 0.00000 0.00024 0.00023 3.13779 D105 -0.02271 0.00000 0.00000 -0.01845 -0.01850 -0.04121 D106 3.10817 0.00000 0.00000 0.00245 0.00242 3.11059 D107 -3.13280 0.00000 0.00000 -0.02576 -0.02577 3.12461 D108 -0.00192 0.00000 0.00000 -0.00486 -0.00485 -0.00677 D109 3.13943 0.00000 0.00000 -0.01804 -0.01806 3.12137 D110 -0.00022 0.00000 0.00000 -0.00298 -0.00298 -0.00320 D111 0.00350 0.00000 0.00000 -0.01174 -0.01178 -0.00828 D112 -3.13616 0.00000 0.00000 0.00332 0.00331 -3.13285 D113 -3.14057 0.00000 0.00000 0.01251 0.01248 -3.12809 D114 0.00031 0.00000 0.00000 0.01611 0.01608 0.01638 D115 -0.00092 0.00000 0.00000 -0.00260 -0.00259 -0.00351 D116 3.13996 0.00000 0.00000 0.00100 0.00100 3.14096 D117 0.00062 0.00000 0.00000 0.00431 0.00430 0.00492 D118 3.14118 0.00000 0.00000 0.00463 0.00462 -3.13738 D119 -3.14024 0.00000 0.00000 0.00068 0.00067 -3.13958 D120 0.00032 0.00000 0.00000 0.00101 0.00099 0.00131 D121 3.13188 0.00000 0.00000 0.01998 0.01994 -3.13137 D122 0.00082 0.00000 0.00000 -0.00059 -0.00059 0.00023 D123 -0.00870 0.00000 0.00000 0.01965 0.01962 0.01092 D124 -3.13977 0.00000 0.00000 -0.00091 -0.00090 -3.14067 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.157871 0.000006 NO RMS Displacement 0.030763 0.000004 NO Predicted change in Energy=-4.024413D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998514 7.919023 6.670806 2 9 0 -2.013294 10.800599 2.843331 3 9 0 2.398040 9.490060 -0.016319 4 8 0 1.059476 8.370439 4.456563 5 7 0 1.132119 11.131773 5.104988 6 7 0 2.147996 10.871971 5.959380 7 7 0 2.723669 12.514399 4.514314 8 7 0 -0.517147 7.339406 6.464529 9 7 0 3.791014 4.345711 12.007986 10 6 0 3.073619 11.726498 5.567723 11 6 0 1.495801 12.107563 4.255220 12 6 0 -0.098297 10.372232 5.139130 13 6 0 -0.072214 9.152163 4.183979 14 6 0 -1.376579 8.311577 4.359972 15 6 0 -1.390669 7.107243 3.408023 16 6 0 -1.508954 7.840751 5.785395 17 6 0 -2.204916 7.227979 8.027809 18 6 0 -0.890464 6.988186 7.741576 19 6 0 3.000563 4.783410 11.281079 20 6 0 0.116263 6.432868 8.663451 21 6 0 -0.090822 6.441101 10.048072 22 6 0 0.851061 5.893400 10.906733 23 6 0 2.025148 5.340025 10.389284 24 6 0 2.255096 5.348845 9.009046 25 6 0 1.306959 5.894528 8.156246 26 6 0 0.060687 9.645809 2.749842 27 6 0 1.177932 9.314712 1.984391 28 6 0 1.298784 9.804679 0.694290 29 6 0 0.343633 10.621115 0.113304 30 6 0 -0.779142 10.952734 0.861769 31 6 0 -0.897909 10.464061 2.151376 32 1 0 4.035986 11.784871 6.056720 33 1 0 0.832592 12.497663 3.497746 34 1 0 0.885547 7.921709 5.307844 35 1 0 -2.238355 8.945804 4.135677 36 1 0 -2.748219 7.022124 8.938586 37 1 0 -0.981558 6.898636 10.471541 38 1 0 0.680669 5.912683 11.976976 39 1 0 3.170192 4.930408 8.606107 40 1 0 1.480645 5.899013 7.086172 41 1 0 1.951140 8.685644 2.404773 42 1 0 0.474780 10.984797 -0.898813 43 1 0 -1.562255 11.584716 0.459662 44 1 0 -0.924451 11.031473 4.875746 45 1 0 -0.234443 10.044567 6.171205 46 1 0 -0.498248 6.501810 3.561599 47 1 0 -2.273031 6.484847 3.585919 48 1 0 -1.409293 7.447382 2.369213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.891186 0.000000 3 F 8.735480 5.418024 0.000000 4 O 4.644774 4.236757 4.801248 0.000000 5 N 5.462205 3.888238 5.524994 2.837374 0.000000 6 N 5.976002 5.199153 6.138500 3.114642 1.352586 7 N 7.649269 5.307364 5.457041 4.466013 2.189424 8 N 2.556500 5.227943 7.424623 2.753306 4.353215 9 N 9.346215 12.623251 13.152514 8.982412 10.038513 10 C 7.251514 5.844338 6.053064 4.068732 2.082605 11 C 6.601348 4.001917 5.090325 3.767892 1.344074 12 C 4.095794 3.020166 5.795566 2.411122 1.446372 13 C 4.033383 2.877928 4.884551 1.402182 2.493497 14 C 2.850390 2.983427 5.898178 2.438679 3.847352 15 C 3.726917 3.787798 5.635446 2.949290 5.043906 16 C 1.734608 4.203665 7.186426 2.939931 4.274230 17 C 1.717206 6.299138 9.540033 4.971445 5.909170 18 C 2.541039 6.307776 8.789686 4.062536 5.311473 19 C 8.189969 11.512641 12.253440 7.950384 9.051900 20 C 3.985113 7.581944 9.481104 4.726704 5.981164 21 C 4.695194 8.637674 10.806598 6.025819 6.923299 22 C 6.071693 9.864258 11.603542 6.912587 7.821751 23 C 6.761323 10.152256 11.208855 6.731501 7.890857 24 C 6.298698 9.271290 9.931128 5.593267 7.067178 25 C 4.984196 7.957429 8.994950 4.458591 6.063784 26 C 5.264453 2.375643 3.624793 2.353092 2.983750 27 C 6.430640 3.623473 2.349948 2.649022 3.611361 28 C 7.598764 4.071866 1.346222 4.033486 4.609035 29 C 7.840413 3.611145 2.348761 4.943872 5.079310 30 C 6.919099 2.339415 3.606237 4.792839 4.657240 31 C 5.595982 1.355044 4.063356 3.678110 3.645638 32 H 8.050222 6.920148 6.695583 4.804005 3.124864 33 H 6.760890 3.377478 4.883130 4.243204 2.130399 34 H 4.116260 4.771279 5.752745 0.977900 3.225904 35 H 2.838838 2.271800 6.247516 3.362990 4.132568 36 H 2.451510 7.208961 10.619088 6.033657 6.829547 37 H 4.422090 8.630144 11.319557 6.520121 7.154507 38 H 6.761452 10.703861 12.632740 7.920901 8.641002 39 H 7.122510 9.723027 9.784319 5.788580 7.407328 40 H 4.931109 7.364432 8.011406 3.633204 5.606098 41 H 6.579196 4.514655 2.590076 2.259262 3.734367 42 H 8.874789 4.497565 2.590746 5.988054 6.041467 43 H 7.353806 2.549540 4.505339 5.760231 5.389236 44 H 4.148654 2.317238 6.111236 3.345561 2.071737 45 H 3.522446 3.848460 6.747066 2.723403 2.046052 46 H 4.234028 4.614202 5.488135 2.592150 5.145552 47 H 3.478465 4.386869 6.620146 3.926714 5.957897 48 H 4.609965 3.440010 4.935492 3.362125 5.245758 6 7 8 9 10 6 N 0.000000 7 N 2.262119 0.000000 8 N 4.453895 6.409897 0.000000 9 N 9.048603 11.136508 7.632324 0.000000 10 C 1.319238 1.361221 5.739724 9.821795 0.000000 11 C 2.203680 1.319205 5.627462 11.208020 2.087434 12 C 2.443027 3.597605 3.336189 9.931107 3.475454 13 C 3.322517 4.385283 2.947026 9.962007 4.293974 14 C 4.640727 5.873633 2.472428 10.046105 5.737997 15 C 5.762356 6.883966 3.187346 10.413225 6.777292 16 C 4.753088 6.432241 1.302403 8.889635 6.012186 17 C 6.041930 8.036282 2.303221 7.752449 7.358779 18 C 5.243305 7.349571 1.376071 6.863029 6.549136 19 C 8.131293 10.277839 6.488956 1.159650 8.991899 20 C 5.580822 7.810180 2.461356 5.389428 6.808230 21 C 6.431354 8.684974 3.718936 4.827067 7.617259 22 C 7.137543 9.391875 4.867864 3.500204 8.214002 23 C 7.088129 9.299185 5.085714 2.593672 8.070550 24 C 6.310060 8.471561 4.257021 3.515532 7.292952 25 C 5.505316 7.687225 2.876967 4.837898 6.620681 26 C 4.020132 4.293441 4.410475 11.301310 4.620333 27 C 4.377969 4.362088 5.181386 11.488760 4.717055 28 C 5.438882 4.895453 6.532291 12.806688 5.531164 29 C 6.123337 5.349578 7.200598 13.883392 6.198821 30 C 5.878801 5.296185 6.672009 13.739623 6.130945 31 C 4.893344 4.785727 5.339638 12.512912 5.388711 32 H 2.099373 2.152534 6.376479 9.529883 1.081053 33 H 3.229985 2.147059 6.101739 12.150340 3.146697 34 H 3.274495 5.010108 1.909070 8.131507 4.396773 35 H 5.126021 6.123718 3.311589 10.931029 6.164421 36 H 6.904340 8.926411 3.346537 7.703634 8.208998 37 H 6.777986 8.986326 4.057844 5.626325 7.987499 38 H 7.934674 10.170930 5.818709 3.482902 8.978038 39 H 6.584241 8.628967 4.897560 3.507145 7.444995 40 H 5.142502 7.205754 2.540147 5.654627 6.229192 41 H 4.177799 4.439181 4.938261 10.697750 4.528907 42 H 7.060255 6.057981 8.275966 14.888262 7.008579 43 H 6.672396 5.972743 7.427876 14.643239 6.899545 44 H 3.261845 3.954552 4.039987 10.853749 4.116607 45 H 2.530906 4.194733 2.735664 9.096663 3.759835 46 H 5.643604 6.887644 3.021412 9.715348 6.639287 47 H 6.665257 7.885710 3.478476 10.596214 7.745264 48 H 6.105032 6.881678 4.192756 11.382860 6.974081 11 12 13 14 15 11 C 0.000000 12 C 2.516708 0.000000 13 C 3.346361 1.549697 0.000000 14 C 4.761413 2.547036 1.561706 0.000000 15 C 5.835465 3.914986 2.553846 1.535196 0.000000 16 C 5.438352 2.969176 2.519634 1.506994 2.490768 17 C 7.192918 4.761160 4.798534 3.913228 4.692548 18 C 6.637541 4.341892 4.243680 3.663730 4.363951 19 C 10.260127 8.863487 8.882386 8.916785 9.309572 20 C 7.316952 5.290129 5.243639 4.927276 5.508643 21 C 8.257317 6.289003 6.460479 6.124241 6.798794 22 C 9.125466 7.363862 7.527775 7.325984 7.920191 23 C 9.149126 7.576031 7.578729 7.533557 7.970501 24 C 8.297931 6.763810 6.569845 6.601570 6.910501 25 C 7.338628 5.579209 5.319136 5.239771 5.594059 26 C 3.222724 2.502331 1.522530 2.537406 2.997324 27 C 3.613547 3.563633 2.535246 3.629764 3.673874 28 C 4.245270 4.693671 3.805699 4.777462 4.676929 29 C 4.548900 5.051353 4.347545 5.131012 5.119597 30 C 4.245529 4.369937 3.844332 4.423807 4.652437 31 C 3.585681 3.094266 2.556232 3.120931 3.618039 32 H 3.130825 4.464282 5.226434 6.651209 7.638350 33 H 1.079719 2.842209 3.532982 4.811152 5.831601 34 H 4.359105 2.646030 1.922080 2.483479 3.074708 35 H 4.894378 2.760700 2.176485 1.093256 2.151362 36 H 8.112171 5.716746 5.856992 4.950534 5.695377 37 H 8.480146 6.425001 6.740825 6.285198 7.078430 38 H 9.933100 8.200641 8.473008 8.246557 8.896313 39 H 8.558350 7.233008 6.920378 7.080614 7.249838 40 H 6.823533 5.127741 4.627859 4.627782 4.820067 41 H 3.916761 3.810706 2.734443 3.877686 3.829563 42 H 5.372816 6.095934 5.430703 6.182917 6.088035 43 H 4.902177 5.050813 4.691276 5.095128 5.363771 44 H 2.720412 1.089266 2.176386 2.805045 4.215585 45 H 3.304648 1.091366 2.184438 2.754685 4.195224 46 H 5.990143 4.198659 2.755582 2.164284 1.089288 47 H 6.801985 4.717383 3.509394 2.177092 1.094343 48 H 5.806366 4.236260 2.826205 2.170490 1.093237 16 17 18 19 20 16 C 0.000000 17 C 2.426576 0.000000 18 C 2.221720 1.366461 0.000000 19 C 7.738580 6.607321 5.703438 0.000000 20 C 3.592585 2.534584 1.473679 4.229878 0.000000 21 C 4.705373 3.028206 2.501730 3.718186 1.400046 22 C 5.965731 4.405485 3.774875 2.447973 2.421419 23 C 6.319755 5.199460 4.269378 1.434068 2.795827 24 C 5.547035 4.938186 3.766758 2.457147 2.422632 25 C 4.163903 3.758705 2.489319 3.723903 1.401722 26 C 3.864789 6.231837 5.734549 10.250258 6.730293 27 C 4.882576 7.233326 6.544934 10.501575 7.351326 28 C 6.136755 8.526183 7.898713 11.840156 8.733555 29 C 6.582942 8.980415 8.538835 12.878558 9.523556 30 C 5.870192 8.201144 7.941145 12.684981 9.060749 31 C 4.523409 6.834688 6.582712 11.437629 7.725683 32 H 6.809997 7.974918 7.079324 8.796959 7.127637 33 H 5.692364 7.584029 7.164729 11.170947 7.998710 34 H 2.442999 4.174977 3.154161 7.071192 3.750806 35 H 2.115357 4.254495 4.318748 9.789206 5.688568 36 H 3.485475 1.080309 2.210258 6.599061 2.937377 37 H 4.808918 2.752616 2.732952 4.581137 2.165951 38 H 6.844529 5.064833 4.643682 2.672346 3.401264 39 H 6.190390 5.874100 4.633659 2.684373 3.403991 40 H 3.794743 4.029416 2.690355 4.599126 2.152753 41 H 4.910673 7.142558 6.279932 9.752821 6.900204 42 H 7.648456 10.048833 9.617334 13.899157 10.596485 43 H 6.510265 8.756199 8.637457 13.571298 9.831638 44 H 3.368948 5.103103 4.956038 9.770994 6.047889 45 H 2.574884 3.906777 3.498270 8.015974 4.402119 46 H 2.785599 4.836018 4.226418 8.647829 5.139190 47 H 2.694436 4.504140 4.408438 9.482677 5.611841 48 H 3.440200 5.718467 5.416856 10.293927 6.555455 21 22 23 24 25 21 C 0.000000 22 C 1.387234 0.000000 23 C 2.409590 1.397304 0.000000 24 C 2.788536 2.422617 1.399290 0.000000 25 C 2.414859 2.788015 2.410338 1.387083 0.000000 26 C 7.972281 9.013331 8.986654 7.902972 6.697351 27 C 8.653919 9.561402 9.335852 8.138437 7.057343 28 C 10.036827 10.944978 10.698301 9.481780 8.424377 29 C 10.787070 11.794358 11.675323 10.515928 9.378568 30 C 10.257523 11.364670 11.407896 10.343515 9.118479 31 C 8.899067 10.030260 10.132282 9.117813 7.861332 32 H 7.843297 8.268966 8.021883 7.301386 6.822884 33 H 8.968913 9.925206 10.007361 9.138027 8.094939 34 H 5.061152 5.955065 5.812471 4.711071 3.521427 35 H 6.770661 8.044182 8.383717 7.541813 6.168024 36 H 2.937738 4.254696 5.264885 5.276172 4.281122 37 H 1.087232 2.135037 3.387671 3.875135 3.406778 38 H 2.143617 1.083893 2.157852 3.406662 3.871763 39 H 3.872424 3.405673 2.158387 1.083905 2.145586 40 H 3.396501 3.872092 3.394039 2.144738 1.084087 41 H 8.223600 9.016104 8.657428 7.405609 6.425320 42 H 11.865892 12.862148 12.715669 11.536861 10.421011 43 H 10.979959 12.139047 12.266337 11.249454 9.992399 44 H 6.965588 8.119424 8.455284 7.712714 6.490692 45 H 5.294874 6.390284 6.710489 6.025027 4.851715 46 H 6.499540 7.492783 7.371199 6.211676 4.973766 47 H 6.820804 7.981484 8.128391 7.155748 5.835469 48 H 7.855944 8.967347 8.975405 7.868862 6.578688 26 27 28 29 30 26 C 0.000000 27 C 1.394193 0.000000 28 C 2.404874 1.385292 0.000000 29 C 2.825352 2.429755 1.384351 0.000000 30 C 2.445033 2.788106 2.379886 1.389531 0.000000 31 C 1.395208 2.378655 2.717231 2.391617 1.384194 32 H 5.595894 5.554640 6.337909 7.093095 7.132001 33 H 3.047666 3.541282 3.915210 3.900636 3.454399 34 H 3.193162 3.615422 5.000121 5.879090 5.632573 35 H 2.774192 4.054027 5.009208 5.064861 4.107986 36 H 7.285206 8.308516 9.596315 10.019874 9.195756 37 H 8.261832 9.084741 10.451779 11.086300 10.431894 38 H 9.972994 10.567536 11.951096 12.768306 12.291501 39 H 8.136330 8.187695 9.479321 10.606663 10.575464 40 H 5.904110 6.147097 7.492893 8.497760 8.330062 41 H 2.148209 1.081803 2.145590 3.403080 3.869755 42 H 3.908587 3.405360 2.147008 1.083442 2.161712 43 H 3.411484 3.871219 3.377740 2.163539 1.083677 44 H 2.722137 3.965755 4.892072 4.945430 4.017378 45 H 3.457142 4.478493 5.692533 6.112671 5.414017 46 H 3.294858 3.634498 4.728607 5.437663 5.213320 47 H 4.017082 4.741537 5.669274 6.001225 5.441940 48 H 2.671854 3.213836 3.961804 4.270182 3.867424 31 32 33 34 35 31 C 0.000000 32 H 6.429585 0.000000 33 H 2.990465 4.161508 0.000000 34 H 4.428042 5.040843 4.921241 0.000000 35 H 2.835375 7.149690 4.738500 3.490201 0.000000 36 H 7.831781 8.775782 8.509199 5.214959 5.198888 37 H 9.052314 8.278990 9.125462 5.585385 6.775958 38 H 10.943005 8.988335 10.736963 6.968177 8.899803 39 H 9.425196 7.364282 9.424600 5.004601 8.084586 40 H 7.130876 6.498682 7.539162 2.758241 5.640862 41 H 3.368094 5.223840 4.120343 3.185421 4.540439 42 H 3.385129 7.855046 4.663317 6.933529 6.071630 43 H 2.135209 7.918802 3.974761 6.550894 4.575375 44 H 2.782957 5.154439 2.671291 3.624008 2.573725 45 H 4.095752 4.612844 3.782014 2.550744 3.060444 46 H 4.224676 7.395650 6.142106 2.642040 3.054610 47 H 4.447811 8.602256 6.768060 3.873785 2.521854 48 H 3.067462 7.877981 5.639590 3.758567 2.460286 36 37 38 39 40 36 H 0.000000 37 H 2.342283 0.000000 38 H 4.713804 2.449783 0.000000 39 H 6.285969 4.958911 4.304108 0.000000 40 H 4.751432 4.303767 4.955816 2.470418 0.000000 41 H 8.218393 8.767375 10.046416 7.351492 5.468288 42 H 11.084445 12.169741 13.840328 11.587251 9.520345 43 H 9.701335 11.069520 13.032697 11.534316 9.246464 44 H 5.992302 6.956761 8.899769 8.240431 6.083800 45 H 4.807559 5.380330 7.184488 6.608700 4.578680 46 H 5.851930 6.938181 8.517951 6.432249 4.086808 47 H 5.400510 7.017899 8.914121 7.566191 5.165758 48 H 6.717904 8.132146 9.951501 8.136688 5.744467 41 42 43 44 45 41 H 0.000000 42 H 4.287123 0.000000 43 H 4.952981 2.520887 0.000000 44 H 4.458435 5.941848 4.496072 0.000000 45 H 4.561738 7.167440 6.062744 1.768703 0.000000 46 H 3.479495 6.398378 6.048971 4.735661 4.408034 47 H 4.907366 6.921911 6.023898 4.914686 4.848830 48 H 3.581490 5.171367 4.559310 4.400397 4.751925 46 47 48 46 H 0.000000 47 H 1.775030 0.000000 48 H 1.773667 1.775638 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318019 0.0733203 0.0657115 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.1931751896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.1507304459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.034877 -0.005680 0.002832 Rot= 1.000000 0.000037 0.000444 -0.000781 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3668 3518. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1278 221. Error on total polarization charges = 0.00960 SCF Done: E(RwB97XD) = -1794.99502186 A.U. after 11 cycles NFock= 11 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 0.001478295 -0.000336416 -0.000667673 2 9 0.000572309 0.000768856 0.000741520 3 9 -0.001191397 -0.000741493 0.000859798 4 8 0.000351070 -0.003181962 0.002943152 5 7 -0.000286605 -0.000037934 -0.000622963 6 7 -0.000964217 -0.000774724 -0.000137724 7 7 0.001725393 0.000427320 0.001643594 8 7 -0.000510506 -0.000867862 -0.001529354 9 7 0.000036790 -0.000579945 0.000024999 10 6 0.000800967 0.000246688 -0.001746760 11 6 -0.001132723 0.000272696 0.000594668 12 6 -0.002184331 0.001317525 0.002440630 13 6 0.002186588 0.000791402 0.000841207 14 6 -0.002869713 -0.001280437 0.000513009 15 6 -0.001816478 0.000268142 -0.000589572 16 6 0.000282614 0.001297917 -0.001904484 17 6 -0.000747997 -0.001079836 0.000845710 18 6 -0.000399801 0.002208440 0.003671580 19 6 0.001047320 0.000286253 0.000274524 20 6 0.001304227 -0.000804096 0.000102669 21 6 -0.000120240 -0.000070729 0.001176123 22 6 -0.002779815 0.001931256 0.000400325 23 6 0.000048251 0.000324218 -0.001184394 24 6 -0.000106375 0.000249168 -0.001423740 25 6 -0.001161249 -0.000366921 0.001226262 26 6 -0.001473897 0.000303653 -0.002624437 27 6 0.000345972 0.000553984 0.000479158 28 6 0.002078092 0.000797481 -0.000663344 29 6 -0.000293385 0.000304390 -0.000790640 30 6 -0.000097742 -0.000000339 0.000450398 31 6 -0.001131859 -0.000995143 -0.001039930 32 1 -0.000281630 0.000042940 0.000048573 33 1 0.000175340 -0.000330187 -0.001181395 34 1 0.001280934 0.001183659 -0.002669335 35 1 0.001559323 0.000625816 -0.000287040 36 1 0.000498228 -0.000173647 -0.000212204 37 1 0.001186065 -0.001260455 -0.001225840 38 1 0.000414239 -0.000604013 0.000131432 39 1 0.000166800 -0.000189073 0.000332885 40 1 -0.000061593 -0.000247113 0.000325660 41 1 -0.000216701 0.000018334 0.000229359 42 1 0.000144758 0.000016775 0.000234875 43 1 0.000184501 -0.000211583 -0.000078676 44 1 -0.000661921 0.001150597 0.000525810 45 1 0.000443752 -0.000461069 -0.000738694 46 1 0.001434432 -0.001245524 0.000053247 47 1 0.000854415 0.001137631 -0.000256923 48 1 -0.000110500 -0.000684642 0.000463958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671580 RMS 0.001100890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003094664 RMS 0.000721312 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 77 78 79 55 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 80 174 175 DE= 4.13D-04 DEPred=-4.02D-09 R=-1.03D+05 Trust test=-1.03D+05 RLast= 1.60D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 -1 Eigenvalues --- 0.00092 0.00223 0.00265 0.00425 0.00592 Eigenvalues --- 0.00745 0.00818 0.00940 0.01081 0.01161 Eigenvalues --- 0.01435 0.01680 0.01700 0.01800 0.01848 Eigenvalues --- 0.01993 0.02017 0.02076 0.02093 0.02155 Eigenvalues --- 0.02175 0.02195 0.02224 0.02281 0.02345 Eigenvalues --- 0.02354 0.02440 0.02519 0.02589 0.02738 Eigenvalues --- 0.02989 0.03288 0.03762 0.04260 0.04479 Eigenvalues --- 0.04546 0.04908 0.05175 0.05263 0.05305 Eigenvalues --- 0.05498 0.05622 0.06285 0.06593 0.07077 Eigenvalues --- 0.07554 0.08288 0.08440 0.08921 0.10551 Eigenvalues --- 0.11485 0.12084 0.13070 0.13457 0.13726 Eigenvalues --- 0.14266 0.14697 0.14859 0.15376 0.15493 Eigenvalues --- 0.15723 0.15866 0.15929 0.16138 0.16299 Eigenvalues --- 0.17049 0.18051 0.18251 0.19302 0.19988 Eigenvalues --- 0.20834 0.21198 0.21682 0.21873 0.22066 Eigenvalues --- 0.22424 0.22660 0.22934 0.23462 0.24022 Eigenvalues --- 0.24426 0.25228 0.25587 0.26934 0.27354 Eigenvalues --- 0.28454 0.29193 0.29851 0.30971 0.31573 Eigenvalues --- 0.31807 0.32646 0.33265 0.33799 0.34159 Eigenvalues --- 0.34285 0.34480 0.34728 0.35001 0.35226 Eigenvalues --- 0.35373 0.35438 0.35546 0.35570 0.35665 Eigenvalues --- 0.35709 0.35953 0.36145 0.36553 0.37173 Eigenvalues --- 0.37646 0.38121 0.38789 0.39156 0.40574 Eigenvalues --- 0.41132 0.42401 0.43109 0.43968 0.44134 Eigenvalues --- 0.44580 0.45508 0.46144 0.46966 0.47379 Eigenvalues --- 0.48015 0.48551 0.48965 0.49462 0.49775 Eigenvalues --- 0.50582 0.51308 0.51596 0.52936 0.57586 Eigenvalues --- 0.59966 0.66183 1.26032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 RFO step: Lambda=-2.87378617D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00001 0.99999 Iteration 1 RMS(Cart)= 0.03086725 RMS(Int)= 0.00020791 Iteration 2 RMS(Cart)= 0.00047003 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27793 -0.00057 -0.00183 0.00001 -0.00182 3.27611 R2 3.24505 0.00084 0.00189 0.00000 0.00190 3.24694 R3 2.56066 0.00010 -0.00020 0.00000 -0.00020 2.56047 R4 2.54399 -0.00125 -0.00351 0.00000 -0.00351 2.54048 R5 2.64974 0.00248 0.00340 0.00000 0.00341 2.65315 R6 1.84796 -0.00309 -0.00749 0.00000 -0.00749 1.84047 R7 2.55602 -0.00049 -0.00060 0.00000 -0.00060 2.55542 R8 2.53993 0.00066 0.00078 0.00000 0.00079 2.54072 R9 2.73325 -0.00002 0.00161 0.00000 0.00162 2.73486 R10 2.49300 0.00070 0.00143 0.00000 0.00143 2.49443 R11 2.57234 -0.00108 -0.00335 0.00000 -0.00335 2.56898 R12 2.49294 0.00173 0.00359 0.00000 0.00359 2.49653 R13 2.46118 0.00076 0.00066 0.00000 0.00065 2.46184 R14 2.60040 0.00308 0.00670 0.00000 0.00670 2.60710 R15 2.19142 0.00026 0.00021 0.00000 0.00021 2.19163 R16 2.04289 -0.00023 -0.00052 0.00000 -0.00052 2.04237 R17 2.04037 0.00060 0.00146 0.00000 0.00146 2.04183 R18 2.92850 0.00201 0.00733 0.00000 0.00733 2.93583 R19 2.05841 0.00107 0.00223 0.00000 0.00223 2.06065 R20 2.06238 -0.00062 -0.00191 0.00000 -0.00191 2.06047 R21 2.95120 0.00111 0.00418 0.00000 0.00418 2.95538 R22 2.87717 0.00224 0.00697 0.00000 0.00698 2.88414 R23 2.90110 0.00062 0.00058 0.00000 0.00058 2.90168 R24 2.84781 0.00039 -0.00106 0.00000 -0.00106 2.84674 R25 2.06596 -0.00081 -0.00201 0.00000 -0.00201 2.06395 R26 2.05846 0.00188 0.00510 0.00000 0.00510 2.06356 R27 2.06801 -0.00138 -0.00368 0.00000 -0.00368 2.06433 R28 2.06592 -0.00065 -0.00181 0.00000 -0.00181 2.06411 R29 2.58224 -0.00055 -0.00092 0.00000 -0.00092 2.58132 R30 2.04149 -0.00040 -0.00104 0.00000 -0.00105 2.04044 R31 2.78485 0.00059 0.00197 0.00000 0.00197 2.78682 R32 2.71000 0.00104 0.00285 0.00000 0.00285 2.71284 R33 2.64570 -0.00021 0.00019 0.00000 0.00019 2.64589 R34 2.64887 -0.00134 -0.00375 0.00000 -0.00375 2.64512 R35 2.62149 -0.00103 -0.00309 0.00000 -0.00309 2.61840 R36 2.05457 -0.00198 -0.00527 0.00000 -0.00527 2.04930 R37 2.64052 0.00166 0.00432 0.00000 0.00432 2.64484 R38 2.04826 0.00005 -0.00003 0.00000 -0.00003 2.04823 R39 2.64427 -0.00016 -0.00048 0.00000 -0.00048 2.64379 R40 2.62121 -0.00121 -0.00177 0.00000 -0.00177 2.61944 R41 2.04828 0.00009 0.00015 0.00000 0.00015 2.04843 R42 2.04863 -0.00033 -0.00098 0.00000 -0.00098 2.04765 R43 2.63464 -0.00045 -0.00093 0.00000 -0.00093 2.63371 R44 2.63656 0.00005 -0.00068 0.00000 -0.00068 2.63588 R45 2.61782 -0.00017 0.00013 0.00000 0.00013 2.61795 R46 2.04431 -0.00008 -0.00032 0.00000 -0.00032 2.04399 R47 2.61604 0.00051 0.00123 0.00000 0.00123 2.61727 R48 2.62583 0.00073 0.00163 0.00000 0.00163 2.62746 R49 2.04741 -0.00020 -0.00053 0.00000 -0.00053 2.04688 R50 2.61575 0.00029 0.00014 0.00000 0.00013 2.61588 R51 2.04785 -0.00023 -0.00051 0.00000 -0.00052 2.04734 A1 1.55915 0.00189 0.00400 0.00000 0.00400 1.56315 A2 1.85616 0.00140 0.00551 0.00001 0.00552 1.86168 A3 1.91303 -0.00021 -0.00023 0.00000 -0.00023 1.91280 A4 2.12133 -0.00152 -0.00939 0.00000 -0.00939 2.11194 A5 2.24766 0.00172 0.00885 0.00000 0.00886 2.25652 A6 1.78751 0.00040 0.00056 0.00000 0.00056 1.78807 A7 1.78521 -0.00009 0.00042 0.00000 0.00042 1.78562 A8 1.95582 0.00110 0.00211 0.00000 0.00211 1.95793 A9 2.00898 0.00018 0.00030 0.00000 0.00030 2.00928 A10 2.12385 -0.00017 -0.00120 0.00000 -0.00120 2.12265 A11 2.15035 -0.00001 0.00087 0.00000 0.00087 2.15123 A12 1.93004 -0.00028 -0.00106 0.00000 -0.00106 1.92898 A13 2.14080 0.00041 0.00353 0.00001 0.00353 2.14434 A14 2.21190 -0.00011 -0.00205 -0.00001 -0.00205 2.20984 A15 1.96554 -0.00249 -0.01098 0.00002 -0.01097 1.95457 A16 1.89830 0.00036 0.00323 0.00000 0.00323 1.90153 A17 1.86096 0.00096 -0.00149 -0.00001 -0.00150 1.85946 A18 1.91794 0.00176 0.01298 0.00000 0.01297 1.93092 A19 1.92686 -0.00024 -0.00900 -0.00001 -0.00901 1.91785 A20 1.89205 -0.00032 0.00534 0.00000 0.00534 1.89739 A21 1.90995 0.00046 0.00404 0.00000 0.00404 1.91399 A22 1.93062 0.00008 -0.00122 0.00001 -0.00121 1.92941 A23 1.86860 -0.00034 0.00063 0.00000 0.00063 1.86923 A24 1.91797 -0.00043 -0.00269 -0.00001 -0.00270 1.91527 A25 1.90368 0.00047 0.00425 0.00001 0.00425 1.90794 A26 1.93218 -0.00022 -0.00477 0.00000 -0.00477 1.92741 A27 1.93910 0.00056 0.00470 0.00001 0.00471 1.94381 A28 1.92636 0.00060 0.00035 0.00000 0.00035 1.92671 A29 1.89970 -0.00117 -0.01479 0.00000 -0.01480 1.88490 A30 1.91837 -0.00086 -0.00344 -0.00001 -0.00344 1.91493 A31 1.89721 0.00043 0.00527 0.00000 0.00527 1.90248 A32 1.88185 0.00043 0.00798 0.00001 0.00799 1.88984 A33 1.91886 0.00048 0.00355 0.00000 0.00355 1.92241 A34 1.93132 -0.00064 -0.00555 0.00000 -0.00555 1.92577 A35 1.92335 0.00072 0.00530 -0.00001 0.00530 1.92864 A36 1.89816 0.00008 0.00072 0.00000 0.00072 1.89888 A37 1.89743 -0.00040 -0.00105 0.00000 -0.00105 1.89637 A38 1.89408 -0.00024 -0.00306 0.00000 -0.00305 1.89103 A39 1.98793 -0.00177 -0.00326 0.00000 -0.00326 1.98467 A40 2.14616 0.00003 -0.00051 0.00001 -0.00050 2.14566 A41 2.14909 0.00174 0.00368 0.00000 0.00367 2.15276 A42 1.92799 -0.00077 -0.00201 0.00000 -0.00201 1.92597 A43 2.10655 0.00078 0.00353 0.00000 0.00353 2.11008 A44 2.24841 -0.00001 -0.00150 0.00000 -0.00150 2.24691 A45 1.99388 -0.00046 -0.00094 0.00001 -0.00094 1.99294 A46 2.08448 -0.00025 -0.00276 0.00000 -0.00276 2.08172 A47 2.20462 0.00073 0.00385 0.00000 0.00385 2.20847 A48 2.11228 0.00052 0.00120 0.00000 0.00120 2.11348 A49 2.09285 -0.00086 -0.00242 0.00000 -0.00242 2.09043 A50 2.07803 0.00034 0.00124 0.00000 0.00124 2.07927 A51 2.10529 0.00014 0.00110 0.00000 0.00109 2.10638 A52 2.10465 -0.00053 -0.00459 0.00000 -0.00459 2.10006 A53 2.07295 0.00040 0.00363 0.00000 0.00363 2.07659 A54 2.09167 -0.00081 -0.00355 0.00000 -0.00355 2.08813 A55 2.09142 0.00108 0.00813 0.00000 0.00813 2.09954 A56 2.09994 -0.00027 -0.00446 0.00000 -0.00446 2.09547 A57 2.08857 0.00064 0.00331 0.00000 0.00330 2.09187 A58 2.09910 -0.00092 -0.00586 0.00000 -0.00586 2.09324 A59 2.09539 0.00029 0.00267 0.00000 0.00268 2.09807 A60 2.09047 -0.00045 -0.00224 0.00000 -0.00224 2.08823 A61 2.09785 -0.00019 -0.00259 0.00000 -0.00259 2.09526 A62 2.09486 0.00064 0.00482 0.00000 0.00483 2.09969 A63 2.10512 0.00051 0.00111 0.00000 0.00111 2.10624 A64 2.08481 -0.00015 0.00024 0.00000 0.00024 2.08505 A65 2.09322 -0.00036 -0.00134 0.00000 -0.00133 2.09189 A66 2.10610 -0.00207 -0.00710 0.00000 -0.00710 2.09900 A67 2.13438 0.00182 0.00547 0.00000 0.00548 2.13986 A68 2.04245 0.00025 0.00146 0.00000 0.00145 2.04390 A69 2.09118 0.00053 0.00190 0.00000 0.00190 2.09309 A70 2.09152 -0.00057 -0.00290 0.00000 -0.00290 2.08862 A71 2.10042 0.00005 0.00105 0.00000 0.00105 2.10147 A72 2.07163 -0.00065 -0.00235 0.00000 -0.00235 2.06928 A73 2.07110 0.00101 0.00486 0.00000 0.00486 2.07596 A74 2.14034 -0.00036 -0.00239 0.00000 -0.00239 2.13795 A75 2.06258 -0.00023 -0.00031 0.00000 -0.00031 2.06227 A76 2.10192 0.00001 0.00010 0.00000 0.00010 2.10202 A77 2.11868 0.00022 0.00021 0.00000 0.00021 2.11890 A78 2.07935 0.00031 0.00217 0.00000 0.00217 2.08152 A79 2.12143 -0.00030 -0.00290 0.00000 -0.00290 2.11852 A80 2.08241 0.00000 0.00073 0.00000 0.00073 2.08314 A81 2.08537 -0.00021 -0.00142 0.00000 -0.00142 2.08394 A82 2.04733 0.00071 0.00421 0.00000 0.00421 2.05154 A83 2.15044 -0.00050 -0.00280 0.00000 -0.00279 2.14765 A84 3.13596 0.00032 0.00524 0.00000 0.00523 3.14119 A85 3.12863 0.00088 0.01362 0.00001 0.01362 3.14225 D1 -0.00096 0.00004 0.00109 0.00000 0.00109 0.00013 D2 3.14129 -0.00031 -0.01343 0.00001 -0.01342 3.12787 D3 0.00362 0.00017 0.00451 -0.00001 0.00450 0.00812 D4 -3.11631 0.00025 0.00359 0.00002 0.00361 -3.11269 D5 1.26558 -0.00034 -0.00932 0.00005 -0.00928 1.25630 D6 -0.84996 -0.00016 -0.00783 0.00006 -0.00777 -0.85774 D7 -2.95667 0.00027 -0.00173 0.00006 -0.00167 -2.95834 D8 0.00481 -0.00005 0.00051 -0.00001 0.00051 0.00531 D9 3.09880 -0.00023 -0.01266 0.00001 -0.01266 3.08614 D10 -0.00299 -0.00018 -0.00348 0.00000 -0.00347 -0.00647 D11 -3.11459 -0.00064 -0.02655 0.00002 -0.02653 -3.14112 D12 -3.09254 0.00014 0.01180 -0.00001 0.01179 -3.08075 D13 0.07905 -0.00032 -0.01128 0.00000 -0.01128 0.06778 D14 -1.60167 0.00087 0.01440 -0.00001 0.01439 -1.58727 D15 2.55119 0.00004 0.00297 -0.00002 0.00295 2.55415 D16 0.51423 -0.00027 -0.00413 -0.00002 -0.00415 0.51008 D17 1.48239 0.00057 -0.00207 0.00001 -0.00206 1.48033 D18 -0.64793 -0.00026 -0.01350 0.00000 -0.01350 -0.66143 D19 -2.68490 -0.00058 -0.02060 0.00000 -0.02060 -2.70550 D20 -0.00526 0.00027 0.00261 0.00001 0.00262 -0.00264 D21 3.13736 -0.00019 -0.00535 0.00000 -0.00535 3.13201 D22 0.00358 -0.00037 -0.00462 0.00000 -0.00462 -0.00105 D23 -3.13907 0.00009 0.00348 0.00001 0.00349 -3.13558 D24 -0.00021 0.00031 0.00467 0.00000 0.00467 0.00445 D25 3.10986 0.00081 0.02894 -0.00001 0.02892 3.13879 D26 -0.00200 -0.00024 -0.00637 0.00001 -0.00636 -0.00836 D27 3.13894 0.00012 0.00821 0.00000 0.00821 -3.13604 D28 0.00495 0.00038 0.01009 -0.00001 0.01008 0.01503 D29 -3.11629 -0.00042 -0.02029 -0.00004 -0.02033 -3.13662 D30 0.93465 -0.00014 0.01323 0.00007 0.01330 0.94795 D31 3.05783 -0.00002 0.01259 0.00007 0.01266 3.07049 D32 -1.10425 -0.00025 0.00771 0.00007 0.00778 -1.09647 D33 3.05384 -0.00012 0.01903 0.00008 0.01911 3.07294 D34 -1.10617 0.00000 0.01839 0.00008 0.01847 -1.08769 D35 1.01494 -0.00024 0.01351 0.00008 0.01359 1.02852 D36 -1.14323 0.00044 0.02816 0.00008 0.02823 -1.11500 D37 0.97995 0.00056 0.02752 0.00007 0.02760 1.00755 D38 3.10106 0.00032 0.02264 0.00007 0.02271 3.12377 D39 -1.04776 0.00046 0.00754 0.00000 0.00754 -1.04022 D40 1.08492 0.00017 0.00663 -0.00001 0.00662 1.09153 D41 -3.13624 0.00034 0.00763 -0.00001 0.00763 -3.12861 D42 3.12464 0.00012 0.00505 0.00000 0.00505 3.12969 D43 -1.02587 -0.00018 0.00413 -0.00001 0.00412 -1.02175 D44 1.03616 -0.00001 0.00514 0.00000 0.00514 1.04130 D45 1.02067 -0.00005 0.00456 0.00000 0.00455 1.02523 D46 -3.12984 -0.00035 0.00364 -0.00001 0.00363 -3.12621 D47 -1.06781 -0.00017 0.00465 0.00000 0.00464 -1.06316 D48 -0.01867 -0.00034 -0.01109 0.00001 -0.01107 -0.02974 D49 -3.13517 -0.00016 -0.00371 0.00001 -0.00371 -3.13888 D50 2.04634 0.00026 -0.00364 0.00002 -0.00362 2.04272 D51 -1.07016 0.00045 0.00373 0.00001 0.00375 -1.06641 D52 -2.12439 -0.00010 -0.00724 0.00001 -0.00723 -2.13162 D53 1.04230 0.00008 0.00013 0.00000 0.00013 1.04243 D54 0.97517 0.00060 0.03095 -0.00001 0.03094 1.00611 D55 3.07228 0.00059 0.03059 -0.00001 0.03058 3.10285 D56 -1.11597 0.00034 0.02663 -0.00001 0.02662 -1.08936 D57 -1.16213 0.00005 0.02971 -0.00001 0.02970 -1.13243 D58 0.93497 0.00005 0.02934 -0.00001 0.02934 0.96431 D59 3.02991 -0.00021 0.02539 -0.00001 0.02538 3.05529 D60 3.06514 -0.00024 0.01892 -0.00001 0.01891 3.08405 D61 -1.12094 -0.00024 0.01856 -0.00001 0.01855 -1.10239 D62 0.97399 -0.00049 0.01460 -0.00001 0.01459 0.98858 D63 2.36502 -0.00030 0.00416 -0.00008 0.00408 2.36910 D64 -0.77586 -0.00069 -0.01175 -0.00007 -0.01181 -0.78767 D65 -1.77335 0.00022 0.00799 -0.00008 0.00792 -1.76543 D66 1.36897 -0.00016 -0.00791 -0.00006 -0.00798 1.36099 D67 0.29207 0.00052 0.01709 -0.00008 0.01701 0.30908 D68 -2.84880 0.00013 0.00118 -0.00006 0.00111 -2.84768 D69 -0.00558 -0.00034 -0.00906 0.00002 -0.00905 -0.01463 D70 3.11401 0.00051 0.02383 0.00004 0.02387 3.13788 D71 3.11210 -0.00041 -0.00798 -0.00002 -0.00800 3.10411 D72 -0.05149 0.00044 0.02491 0.00001 0.02492 -0.02657 D73 2.79980 0.00059 0.03238 -0.00003 0.03235 2.83215 D74 -0.33376 0.00043 0.02636 -0.00004 0.02633 -0.30743 D75 -0.31876 -0.00030 -0.00204 -0.00005 -0.00210 -0.32086 D76 2.83087 -0.00046 -0.00806 -0.00006 -0.00812 2.82274 D77 3.12026 0.00023 0.01185 -0.00001 0.01184 3.13210 D78 -0.04755 0.00036 0.01921 -0.00001 0.01920 -0.02835 D79 -0.02930 0.00039 0.01781 0.00000 0.01781 -0.01149 D80 3.08607 0.00051 0.02518 -0.00001 0.02517 3.11124 D81 -3.12366 -0.00024 -0.01208 0.00001 -0.01207 -3.13573 D82 0.00871 -0.00014 -0.00908 0.00000 -0.00908 -0.00037 D83 0.02581 -0.00040 -0.01798 0.00000 -0.01798 0.00783 D84 -3.12501 -0.00029 -0.01498 0.00000 -0.01498 -3.13999 D85 0.01181 -0.00009 -0.00453 0.00000 -0.00453 0.00728 D86 3.13444 0.00011 0.00469 0.00000 0.00469 3.13912 D87 -3.10404 -0.00020 -0.01168 0.00001 -0.01167 -3.11571 D88 0.01859 0.00000 -0.00246 0.00000 -0.00246 0.01614 D89 3.13389 0.00014 0.00448 0.00000 0.00448 3.13837 D90 0.00956 -0.00021 -0.00887 0.00000 -0.00887 0.00069 D91 0.01135 -0.00007 -0.00486 0.00001 -0.00485 0.00650 D92 -3.11298 -0.00042 -0.01821 0.00000 -0.01820 -3.13118 D93 -3.13723 -0.00018 -0.00474 -0.00001 -0.00475 3.14121 D94 0.00515 -0.00012 -0.00254 -0.00001 -0.00255 0.00260 D95 -0.01300 0.00019 0.00871 0.00000 0.00870 -0.00430 D96 3.12937 0.00025 0.01091 0.00000 0.01090 3.14027 D97 -0.00487 0.00012 0.00484 0.00000 0.00484 -0.00002 D98 -3.13720 0.00001 0.00182 0.00001 0.00183 -3.13537 D99 3.13595 0.00006 0.00263 0.00001 0.00264 3.13858 D100 0.00362 -0.00005 -0.00039 0.00001 -0.00038 0.00324 D101 -3.10970 0.00002 0.00042 -0.00001 0.00041 -3.10929 D102 0.02001 0.00021 0.00668 0.00000 0.00669 0.02670 D103 0.00808 -0.00013 -0.00649 0.00000 -0.00649 0.00159 D104 3.13779 0.00007 -0.00023 0.00001 -0.00022 3.13757 D105 -0.04121 0.00058 0.01850 0.00000 0.01850 -0.02271 D106 3.11059 -0.00014 -0.00242 0.00001 -0.00241 3.10818 D107 3.12461 0.00078 0.02577 -0.00001 0.02576 -3.13281 D108 -0.00677 0.00007 0.00485 0.00001 0.00486 -0.00191 D109 3.12137 0.00058 0.01806 0.00000 0.01806 3.13943 D110 -0.00320 0.00006 0.00298 -0.00001 0.00297 -0.00023 D111 -0.00828 0.00039 0.01178 -0.00001 0.01176 0.00349 D112 -3.13285 -0.00013 -0.00331 -0.00002 -0.00333 -3.13617 D113 -3.12809 -0.00043 -0.01248 0.00001 -0.01247 -3.14056 D114 0.01638 -0.00049 -0.01608 0.00000 -0.01608 0.00030 D115 -0.00351 0.00007 0.00259 0.00001 0.00260 -0.00091 D116 3.14096 0.00001 -0.00100 0.00000 -0.00100 3.13996 D117 0.00492 -0.00013 -0.00430 -0.00001 -0.00431 0.00062 D118 -3.13738 -0.00017 -0.00462 -0.00001 -0.00464 3.14117 D119 -3.13958 -0.00007 -0.00067 0.00000 -0.00067 -3.14024 D120 0.00131 -0.00011 -0.00099 0.00000 -0.00099 0.00031 D121 -3.13137 -0.00063 -0.01994 0.00002 -0.01992 3.13190 D122 0.00023 0.00007 0.00059 0.00000 0.00059 0.00082 D123 0.01092 -0.00060 -0.01962 0.00002 -0.01960 -0.00868 D124 -3.14067 0.00010 0.00090 0.00000 0.00091 -3.13976 Item Value Threshold Converged? Maximum Force 0.003095 0.000002 NO RMS Force 0.000721 0.000001 NO Maximum Displacement 0.157850 0.000006 NO RMS Displacement 0.030825 0.000004 NO Predicted change in Energy=-4.128390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992622 7.929125 6.676387 2 9 0 -2.010286 10.812017 2.836318 3 9 0 2.406622 9.473126 -0.004641 4 8 0 1.072722 8.393423 4.466294 5 7 0 1.119707 11.165979 5.085656 6 7 0 2.148987 10.902264 5.922118 7 7 0 2.709594 12.539849 4.466692 8 7 0 -0.511103 7.358992 6.486008 9 7 0 3.787813 4.282483 11.980735 10 6 0 3.073388 11.750657 5.512125 11 6 0 1.474363 12.137510 4.226587 12 6 0 -0.104127 10.395689 5.143545 13 6 0 -0.064886 9.168881 4.191179 14 6 0 -1.365244 8.318845 4.371044 15 6 0 -1.373274 7.103147 3.433078 16 6 0 -1.498706 7.859527 5.799524 17 6 0 -2.208952 7.238079 8.040410 18 6 0 -0.890695 7.009066 7.765384 19 6 0 2.996856 4.745493 11.270061 20 6 0 0.109855 6.431305 8.681839 21 6 0 -0.108036 6.401686 10.064609 22 6 0 0.832848 5.846664 10.917002 23 6 0 2.017120 5.318054 10.390762 24 6 0 2.250682 5.350292 9.011737 25 6 0 1.300423 5.904132 8.168129 26 6 0 0.060006 9.652978 2.749165 27 6 0 1.185019 9.327143 1.993797 28 6 0 1.308989 9.802226 0.698361 29 6 0 0.347613 10.602875 0.104270 30 6 0 -0.780402 10.934244 0.846543 31 6 0 -0.902654 10.458344 2.140668 32 1 0 4.042223 11.806510 5.987852 33 1 0 0.810356 12.515864 3.462776 34 1 0 0.910061 7.951541 5.318841 35 1 0 -2.220278 8.956006 4.134763 36 1 0 -2.757209 7.024917 8.945864 37 1 0 -1.010826 6.830012 10.485944 38 1 0 0.658670 5.829153 11.986651 39 1 0 3.169352 4.941240 8.607090 40 1 0 1.475253 5.925640 7.098973 41 1 0 1.959292 8.707924 2.426233 42 1 0 0.479423 10.957164 -0.910789 43 1 0 -1.564482 11.557488 0.433565 44 1 0 -0.943991 11.046279 4.897706 45 1 0 -0.211529 10.060718 6.175598 46 1 0 -0.493065 6.482713 3.613993 47 1 0 -2.269019 6.500603 3.600147 48 1 0 -1.365218 7.425141 2.389367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901243 0.000000 3 F 8.727652 5.419664 0.000000 4 O 4.650495 4.243979 4.788978 0.000000 5 N 5.469817 3.870616 5.516614 2.841281 0.000000 6 N 5.987037 5.179755 6.102073 3.093873 1.352269 7 N 7.658773 5.284013 5.430414 4.457824 2.190520 8 N 2.553279 5.243202 7.423693 2.767272 4.371919 9 N 9.349246 12.644095 13.133915 8.985453 10.101654 10 C 7.263339 5.821059 6.005534 4.045670 2.083409 11 C 6.608024 3.979014 5.086388 3.773189 1.344490 12 C 4.095967 3.021601 5.801621 2.419237 1.447227 13 C 4.035454 2.884463 4.879121 1.403986 2.488323 14 C 2.848657 2.997895 5.891177 2.440966 3.846014 15 C 3.718008 3.810200 5.632257 2.952159 5.045054 16 C 1.733643 4.214203 7.179389 2.945300 4.277653 17 C 1.718209 6.316255 9.540535 4.987836 5.936239 18 C 2.539788 6.325474 8.793019 4.081108 5.338781 19 C 8.192143 11.532659 12.240009 7.956189 9.110060 20 C 3.986310 7.606297 9.485924 4.748456 6.030711 21 C 4.704675 8.678582 10.823450 6.058246 6.999701 22 C 6.078954 9.901293 11.615088 6.939391 7.898227 23 C 6.761050 10.172180 11.201819 6.741594 7.946554 24 C 6.292573 9.280199 9.915501 5.595470 7.107421 25 C 4.975553 7.967204 8.986411 4.466766 6.100928 26 C 5.264341 2.374253 3.622485 2.358094 2.978477 27 C 6.429136 3.622799 2.346780 2.645314 3.597941 28 C 7.599287 4.075306 1.344365 4.029624 4.598261 29 C 7.842119 3.614901 2.351109 4.943149 5.072221 30 C 6.921830 2.342382 3.607839 4.795043 4.651257 31 C 5.598005 1.354940 4.065011 3.684365 3.641929 32 H 8.062087 6.895945 6.635499 4.773074 3.124954 33 H 6.769646 3.354335 4.881527 4.250929 2.133454 34 H 4.132114 4.782642 5.735362 0.973937 3.229696 35 H 2.847955 2.274827 6.229790 3.357121 4.116270 36 H 2.454290 7.226796 10.619342 6.050432 6.861493 37 H 4.432640 8.681709 11.345369 6.559086 7.245888 38 H 6.777959 10.755504 12.654049 7.956298 8.736017 39 H 7.115125 9.726072 9.761233 5.784428 7.439685 40 H 4.914717 7.361786 7.994588 3.630837 5.625034 41 H 6.572046 4.511421 2.587429 2.246501 3.717454 42 H 8.876336 4.501169 2.595682 5.986467 6.034146 43 H 7.360532 2.554934 4.506246 5.764465 5.385174 44 H 4.132462 2.332635 6.142835 3.360192 2.075693 45 H 3.539626 3.866623 6.737607 2.711253 2.044937 46 H 4.209293 4.652915 5.517723 2.613220 5.167185 47 H 3.468073 4.386191 6.609993 3.937031 5.954488 48 H 4.613132 3.476609 4.914498 3.345855 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466411 6.425870 0.000000 9 N 9.122175 11.216394 7.624803 0.000000 10 C 1.319994 1.359448 5.751848 9.905905 0.000000 11 C 2.203583 1.321107 5.646352 11.277425 2.087856 12 C 2.437071 3.601746 3.345051 9.963214 3.473959 13 C 3.301818 4.374594 2.956527 9.969823 4.273082 14 C 4.629222 5.867736 2.474661 10.037610 5.725457 15 C 5.747602 6.877201 3.182637 10.375713 6.759777 16 C 4.751730 6.433634 1.302749 8.885376 6.010619 17 C 6.074951 8.066741 2.305097 7.760341 7.393152 18 C 5.272028 7.377873 1.379616 6.862352 6.578284 19 C 8.199098 10.349896 6.482540 1.159762 9.068188 20 C 5.635920 7.863868 2.463304 5.387720 6.864775 21 C 6.519937 8.772273 3.726297 4.831169 7.710906 22 C 7.227736 9.483006 4.871042 3.508562 8.312030 23 C 7.153290 9.366346 5.079808 2.595337 8.142185 24 C 6.354563 8.518085 4.247545 3.509692 7.340900 25 C 5.544902 7.727816 2.868410 4.832475 6.661803 26 C 3.999023 4.278345 4.421825 11.311969 4.595071 27 C 4.340732 4.331399 5.189452 11.487474 4.670974 28 C 5.404009 4.863804 6.540565 12.802504 5.484689 29 C 6.097700 5.325556 7.210184 13.886424 6.163777 30 C 5.860359 5.278590 6.682703 13.750809 6.106217 31 C 4.879441 4.774033 5.351754 12.528713 5.370820 32 H 2.099126 2.151189 6.384463 9.622388 1.080776 33 H 3.231718 2.148378 6.122051 12.215131 3.147488 34 H 3.256631 5.001704 1.932124 8.131684 4.376143 35 H 5.106176 6.103912 3.316637 10.931525 6.142483 36 H 6.946050 8.964564 3.347759 7.718076 8.253427 37 H 6.884487 9.092588 4.065591 5.634824 8.101385 38 H 8.045871 10.285403 5.828023 3.490524 9.100251 39 H 6.616949 8.665629 4.887767 3.492555 7.480386 40 H 5.158070 7.224975 2.525042 5.646194 6.245234 41 H 4.131867 4.405687 4.940065 10.687213 4.474614 42 H 7.034136 6.032897 8.284961 14.889197 6.972238 43 H 6.659083 5.958093 7.441038 14.659806 6.880329 44 H 3.261391 3.970543 4.038091 10.876957 4.124681 45 H 2.518827 4.195166 2.735950 9.114952 3.753235 46 H 5.642721 6.904565 3.002775 9.652424 6.638805 47 H 6.654693 7.874641 3.486444 10.575421 7.730462 48 H 6.076211 6.861458 4.185254 11.332448 6.939952 11 12 13 14 15 11 C 0.000000 12 C 2.523169 0.000000 13 C 3.344144 1.553576 0.000000 14 C 4.760928 2.549599 1.563919 0.000000 15 C 5.838107 3.921385 2.560049 1.535502 0.000000 16 C 5.441912 2.967706 2.521314 1.506433 2.487551 17 C 7.219174 4.774161 4.810571 3.917160 4.684450 18 C 6.664646 4.354531 4.256959 3.669095 4.360116 19 C 10.323296 8.892413 8.891075 8.910286 9.277655 20 C 7.366948 5.318050 5.262213 4.931701 5.495502 21 C 8.335836 6.337898 6.492798 6.137814 6.787495 22 C 9.205864 7.409747 7.555114 7.334361 7.902838 23 C 9.208507 7.603640 7.589364 7.528754 7.942965 24 C 8.340663 6.779680 6.571245 6.589632 6.879462 25 C 7.377059 5.594189 5.323419 5.230150 5.568393 26 C 3.218086 2.512293 1.526221 2.538059 3.003942 27 C 3.601005 3.567157 2.532943 3.629299 3.682736 28 C 4.234297 4.701995 3.806368 4.779178 4.685961 29 C 4.540723 5.063723 4.350784 5.133813 5.127427 30 C 4.237512 4.383106 3.849033 4.427693 4.660361 31 C 3.580624 3.107868 2.563038 3.125064 3.626175 32 H 3.131377 4.460436 5.201295 6.634650 7.614204 33 H 1.080492 2.855942 3.535380 4.813850 5.836662 34 H 4.362773 2.652011 1.924593 2.492036 3.080502 35 H 4.876553 2.751077 2.166613 1.092193 2.154731 36 H 8.143487 5.732240 5.869601 4.953866 5.684383 37 H 8.574687 6.486708 6.781533 6.303510 7.067453 38 H 10.033908 8.262155 8.511563 8.263913 8.883438 39 H 8.593491 7.243122 6.916178 7.065045 7.216626 40 H 6.843824 5.128301 4.620163 4.608410 4.789511 41 H 3.903651 3.806577 2.724850 3.871203 3.833410 42 H 5.364303 6.108252 5.433627 6.185571 6.095498 43 H 4.894693 5.066195 4.698286 5.102181 5.373527 44 H 2.736717 1.090448 2.190120 2.809577 4.228204 45 H 3.309674 1.090355 2.180550 2.760724 4.197415 46 H 6.018535 4.219263 2.780643 2.169148 1.091988 47 H 6.795590 4.715986 3.511015 2.171887 1.092397 48 H 5.800432 4.242641 2.824538 2.173879 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226560 1.365975 0.000000 19 C 7.735249 6.613930 5.702594 0.000000 20 C 3.596530 2.537554 1.474719 4.227959 0.000000 21 C 4.717014 3.034928 2.503578 3.719737 1.400146 22 C 5.972968 4.411730 3.775510 2.453601 2.420842 23 C 6.316612 5.202916 4.267027 1.435576 2.792384 24 C 5.538275 4.939185 3.764728 2.454096 2.420860 25 C 4.155597 3.756519 2.486781 3.720526 1.399736 26 C 3.866619 6.243171 5.749483 10.262270 6.751169 27 C 4.882606 7.241875 6.556927 10.503493 7.366938 28 C 6.138330 8.535598 7.910952 11.839776 8.748540 29 C 6.585649 8.991117 8.552283 12.884189 9.541133 30 C 5.873829 8.213045 7.955473 12.697167 9.080797 31 C 4.527290 6.847151 6.598112 11.453762 7.747847 32 H 6.805589 8.010040 7.106952 8.879893 7.184283 33 H 5.698564 7.610910 7.192414 11.230011 8.046811 34 H 2.457983 4.200501 3.180653 7.074637 3.776401 35 H 2.119990 4.266787 4.328946 9.790781 5.699081 36 H 3.489966 1.079755 2.208543 6.611122 2.939751 37 H 4.822910 2.753664 2.729091 4.584929 2.160946 38 H 6.859827 5.077514 4.648852 2.674870 3.403758 39 H 6.179773 5.875606 4.633396 2.675722 3.403881 40 H 3.777952 4.022706 2.686192 4.594127 2.150692 41 H 4.904754 7.145186 6.286102 9.746318 6.909126 42 H 7.650924 10.058971 9.630196 13.903073 10.613128 43 H 6.517113 8.771358 8.654346 13.588184 9.854704 44 H 3.358031 5.096969 4.952323 9.789642 6.060382 45 H 2.577498 3.928678 3.507315 8.031122 4.422349 46 H 2.771908 4.807079 4.203475 8.591441 5.103843 47 H 2.697650 4.501490 4.416731 9.467705 5.611367 48 H 3.440303 5.716744 5.412934 10.250607 6.539018 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399591 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788947 2.407745 1.386148 0.000000 26 C 8.007176 9.044273 9.000881 7.907717 6.705047 27 C 8.681492 9.584432 9.342066 8.136490 7.060645 28 C 10.064703 10.967853 10.702891 9.477275 8.425714 29 C 10.819703 11.822528 11.684541 10.514480 9.381464 30 C 10.294120 11.397376 11.421901 10.345936 9.123458 31 C 8.937379 10.064968 10.149468 9.123997 7.869224 32 H 7.940827 8.373552 8.098563 7.350936 6.863610 33 H 9.044933 10.002210 10.062888 9.176651 8.129914 34 H 5.095184 5.981294 5.821101 4.711820 3.530257 35 H 6.793320 8.061535 8.386164 7.534954 6.162573 36 H 2.942470 4.261710 5.272128 5.280878 4.280818 37 H 1.084443 2.133523 3.385784 3.873020 3.401674 38 H 2.147062 1.083879 2.157190 3.407920 3.872799 39 H 3.872795 3.408040 2.156644 1.083983 2.147730 40 H 3.395353 3.872501 3.390967 2.142658 1.083570 41 H 8.242413 9.030439 8.656112 7.397802 6.423763 42 H 11.897767 12.889482 12.723565 11.533902 10.422760 43 H 11.020915 12.176336 12.284306 11.254768 9.999580 44 H 6.997711 8.150157 8.470796 7.718513 6.494207 45 H 5.340752 6.428832 6.725127 6.024474 4.851122 46 H 6.462605 7.449600 7.319976 6.160046 4.928642 47 H 6.816811 7.974056 8.116764 7.143964 5.827792 48 H 7.844573 8.946711 8.938811 7.825313 6.543180 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385361 0.000000 29 C 2.824976 2.428797 1.385001 0.000000 30 C 2.442928 2.786009 2.380961 1.390393 0.000000 31 C 1.394847 2.378984 2.720681 2.393945 1.384264 32 H 5.566403 5.501214 6.282232 7.050916 7.102930 33 H 3.044401 3.530753 3.905695 3.892714 3.446260 34 H 3.196985 3.608850 4.993297 5.876876 5.635213 35 H 2.757780 4.039496 4.998067 5.054811 4.098666 36 H 7.296745 8.317010 9.605661 10.030728 9.208127 37 H 8.305033 9.119976 10.488679 11.129197 10.479307 38 H 10.015547 10.600477 11.984728 12.809222 12.338350 39 H 8.135342 8.179814 9.467741 10.597843 10.570844 40 H 5.900576 6.141440 7.484878 8.489639 8.322678 41 H 2.145856 1.081633 2.146144 3.402920 3.867537 42 H 3.907950 3.404622 2.147422 1.083161 2.162383 43 H 3.410004 3.868918 3.377558 2.162366 1.083405 44 H 2.750550 3.990088 4.925250 4.984163 4.056012 45 H 3.461276 4.469446 5.690248 6.121079 5.430055 46 H 3.332326 3.678557 4.771528 5.477283 5.249521 47 H 4.010735 4.743423 5.667735 5.991373 5.427291 48 H 2.669078 3.205900 3.957451 4.272406 3.877643 31 32 33 34 35 31 C 0.000000 32 H 6.408603 0.000000 33 H 2.985927 4.162230 0.000000 34 H 4.435175 5.011866 4.928281 0.000000 35 H 2.823042 7.125885 4.723229 3.494282 0.000000 36 H 7.844647 8.823024 8.540625 5.240496 5.211918 37 H 9.100557 8.398314 9.217944 5.625530 6.805889 38 H 10.991384 9.119365 10.834738 7.001958 8.928476 39 H 9.425194 7.399611 9.455355 4.997889 8.072680 40 H 7.126334 6.512186 7.556127 2.755465 5.623753 41 H 3.366935 5.159939 4.110338 3.168624 4.522104 42 H 3.386790 7.810645 4.654797 6.930187 6.062229 43 H 2.135494 7.896028 3.966669 6.556839 4.571285 44 H 2.819333 5.160301 2.701192 3.632115 2.565196 45 H 4.112958 4.601897 3.798867 2.537838 3.069278 46 H 4.259588 7.385584 6.174194 2.651928 3.061314 47 H 4.434043 8.584029 6.759051 3.894313 2.513403 48 H 3.078333 7.834916 5.639218 3.746439 2.474083 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726994 2.457856 0.000000 39 H 6.291312 4.956959 4.302714 0.000000 40 H 4.746910 4.297680 4.956361 2.472536 0.000000 41 H 8.220917 8.792445 10.068790 7.338606 5.459844 42 H 11.094682 12.212278 13.880654 11.576574 9.511266 43 H 9.717306 11.122315 13.085489 11.532148 9.240420 44 H 5.987211 7.000698 8.946511 8.243216 6.076122 45 H 4.834351 5.445679 7.240975 6.599361 4.560343 46 H 5.818005 6.900174 8.476735 6.381258 4.041001 47 H 5.393508 7.007550 8.908179 7.554930 5.156737 48 H 6.714572 8.126151 9.937362 8.086542 5.700629 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950528 2.518973 0.000000 44 H 4.472710 5.981025 4.535957 0.000000 45 H 4.538750 7.176204 6.086193 1.772241 0.000000 46 H 3.518009 6.437398 6.084111 4.762078 4.409444 47 H 4.912122 6.911107 6.007970 4.909432 4.851868 48 H 3.563601 5.173868 4.576151 4.425137 4.755293 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774410 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729795 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5106884705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4682340015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.034948 0.005782 -0.002851 Rot= 1.000000 -0.000039 -0.000444 0.000783 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2415 617. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 2803 2684. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 11 cycles NFock= 11 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 0.000000418 0.000002499 0.000000416 2 9 0.000001164 0.000002267 0.000001270 3 9 -0.000000853 -0.000000490 -0.000001158 4 8 -0.000000168 -0.000002828 -0.000000747 5 7 0.000000038 -0.000000237 -0.000000781 6 7 0.000003527 0.000000437 0.000000716 7 7 0.000001022 -0.000001803 -0.000000354 8 7 -0.000000745 -0.000000100 -0.000000122 9 7 0.000000449 -0.000003259 -0.000001425 10 6 0.000001846 -0.000001756 0.000001355 11 6 0.000002053 0.000000650 0.000000185 12 6 -0.000000120 0.000002146 0.000000648 13 6 0.000000843 0.000000495 0.000000753 14 6 -0.000000504 0.000001163 0.000001552 15 6 -0.000001560 0.000001253 -0.000001035 16 6 -0.000001996 0.000002470 0.000000657 17 6 0.000000417 0.000000470 -0.000001653 18 6 0.000001606 -0.000000341 0.000000219 19 6 0.000000222 -0.000002637 -0.000002203 20 6 -0.000000305 0.000000049 -0.000000504 21 6 -0.000000079 -0.000000128 0.000000593 22 6 -0.000000300 -0.000000610 0.000000099 23 6 -0.000000357 -0.000001781 -0.000000501 24 6 0.000000011 -0.000001644 -0.000002332 25 6 0.000000465 -0.000001453 -0.000000925 26 6 0.000000535 0.000000366 0.000000528 27 6 0.000000097 -0.000000224 -0.000000930 28 6 -0.000000566 -0.000001442 0.000001797 29 6 0.000000805 0.000001936 -0.000000229 30 6 -0.000001187 0.000002392 0.000000366 31 6 -0.000002752 0.000000925 0.000002267 32 1 0.000001707 -0.000002580 -0.000000869 33 1 0.000000212 -0.000000103 -0.000000065 34 1 -0.000000852 0.000000641 -0.000001114 35 1 0.000000936 0.000000457 0.000001848 36 1 -0.000000564 0.000001097 0.000002128 37 1 0.000001252 -0.000000594 0.000000265 38 1 0.000000376 -0.000001469 -0.000000606 39 1 -0.000001538 -0.000002163 -0.000001658 40 1 -0.000000604 -0.000000650 -0.000000225 41 1 -0.000001067 0.000000394 -0.000001260 42 1 -0.000000802 0.000001130 -0.000000249 43 1 -0.000000484 0.000001814 0.000000973 44 1 0.000002523 -0.000000011 0.000001169 45 1 0.000000171 -0.000000125 0.000000641 46 1 -0.000001981 0.000000157 -0.000000088 47 1 -0.000001473 0.000002156 0.000000526 48 1 -0.000001838 0.000001067 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003326 RMS 0.000000706 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 78 79 55 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 80 174 175 176 DE= -4.13D-04 DEPred=-4.13D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4090D-02 4.8029D-01 Trust test= 1.00D+00 RLast= 1.60D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 0 Eigenvalues --- 0.00012 0.00204 0.00328 0.00434 0.00592 Eigenvalues --- 0.00684 0.00893 0.00999 0.01111 0.01231 Eigenvalues --- 0.01516 0.01583 0.01731 0.01805 0.01854 Eigenvalues --- 0.02000 0.02043 0.02072 0.02089 0.02166 Eigenvalues --- 0.02176 0.02187 0.02231 0.02270 0.02288 Eigenvalues --- 0.02414 0.02458 0.02537 0.02680 0.02799 Eigenvalues --- 0.02970 0.03593 0.03758 0.04288 0.04522 Eigenvalues --- 0.04879 0.04898 0.05181 0.05266 0.05427 Eigenvalues --- 0.05526 0.05661 0.06427 0.06623 0.07515 Eigenvalues --- 0.08155 0.08232 0.08521 0.08956 0.10692 Eigenvalues --- 0.11485 0.12293 0.12664 0.13596 0.13887 Eigenvalues --- 0.14445 0.14803 0.15107 0.15359 0.15563 Eigenvalues --- 0.15797 0.15896 0.15922 0.16293 0.16642 Eigenvalues --- 0.17144 0.17796 0.18418 0.19938 0.20252 Eigenvalues --- 0.20797 0.21178 0.21378 0.22016 0.22124 Eigenvalues --- 0.22429 0.22653 0.22907 0.23373 0.23901 Eigenvalues --- 0.24513 0.24897 0.26001 0.27013 0.27265 Eigenvalues --- 0.28332 0.28717 0.29848 0.30449 0.31315 Eigenvalues --- 0.31782 0.32578 0.33072 0.33635 0.33989 Eigenvalues --- 0.34227 0.34434 0.34510 0.34697 0.35175 Eigenvalues --- 0.35459 0.35494 0.35527 0.35568 0.35590 Eigenvalues --- 0.35716 0.35992 0.36176 0.36542 0.37080 Eigenvalues --- 0.37668 0.38097 0.39228 0.39289 0.40426 Eigenvalues --- 0.41293 0.42636 0.43684 0.43961 0.44192 Eigenvalues --- 0.44615 0.45293 0.46007 0.46738 0.47536 Eigenvalues --- 0.47849 0.48160 0.49218 0.49292 0.50824 Eigenvalues --- 0.51442 0.51965 0.52677 0.57235 0.58299 Eigenvalues --- 0.63755 0.67796 1.25637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 RFO step: Lambda=-1.85446621D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03757 -0.00001 -0.03756 Iteration 1 RMS(Cart)= 0.00023001 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 3.27611 0.00000 0.00000 -0.00001 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24696 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54073 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73485 R10 2.49443 0.00000 0.00000 -0.00001 -0.00001 2.49442 R11 2.56898 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60708 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00003 0.00003 2.04186 R18 2.93583 0.00000 0.00000 -0.00002 -0.00002 2.93581 R19 2.06065 0.00000 0.00000 0.00001 0.00001 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 -0.00002 -0.00002 2.95536 R22 2.88414 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90168 0.00000 0.00000 0.00001 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06395 0.00000 0.00000 0.00002 0.00002 2.06396 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78683 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04931 R37 2.64484 0.00000 0.00000 -0.00002 -0.00002 2.64482 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64378 R40 2.61944 0.00000 0.00000 0.00001 0.00001 2.61945 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63587 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61587 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 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-0.00868 0.00000 0.00000 -0.00005 -0.00005 -0.00873 D124 -3.13976 0.00000 0.00000 -0.00006 -0.00006 -3.13982 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001080 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-2.236790D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992545 7.929485 6.676547 2 9 0 -2.010285 10.811857 2.836213 3 9 0 2.406849 9.473097 -0.004463 4 8 0 1.072741 8.393497 4.466485 5 7 0 1.119610 11.166156 5.085543 6 7 0 2.148995 10.902567 5.921909 7 7 0 2.709294 12.540217 4.466440 8 7 0 -0.511134 7.358950 6.486051 9 7 0 3.787801 4.282038 11.980523 10 6 0 3.073253 11.751079 5.511850 11 6 0 1.474090 12.137732 4.226445 12 6 0 -0.104168 10.395796 5.143511 13 6 0 -0.064857 9.168927 4.191244 14 6 0 -1.365203 8.318891 4.371111 15 6 0 -1.373209 7.103135 3.433216 16 6 0 -1.498685 7.859651 5.799617 17 6 0 -2.208906 7.238349 8.040550 18 6 0 -0.890694 7.009150 7.765463 19 6 0 2.996822 4.745127 11.269926 20 6 0 0.109821 6.431227 8.681865 21 6 0 -0.107997 6.401614 10.064646 22 6 0 0.832868 5.846447 10.916975 23 6 0 2.017071 5.317761 10.390688 24 6 0 2.250565 5.350014 9.011660 25 6 0 1.300309 5.903934 8.168093 26 6 0 0.060093 9.652953 2.749227 27 6 0 1.185166 9.327156 1.993938 28 6 0 1.309170 9.802186 0.698487 29 6 0 0.347780 10.602751 0.104301 30 6 0 -0.780309 10.934054 0.846500 31 6 0 -0.902590 10.458218 2.140643 32 1 0 4.042108 11.807082 5.987517 33 1 0 0.809992 12.515984 3.462644 34 1 0 0.910004 7.951550 5.318980 35 1 0 -2.220254 8.956026 4.134781 36 1 0 -2.757147 7.025290 8.946036 37 1 0 -1.010730 6.830018 10.486036 38 1 0 0.658719 5.828915 11.986630 39 1 0 3.169189 4.940913 8.606955 40 1 0 1.475123 5.925507 7.098934 41 1 0 1.959466 8.708010 2.426424 42 1 0 0.479592 10.956968 -0.910783 43 1 0 -1.564435 11.557182 0.433427 44 1 0 -0.944067 11.046322 4.897596 45 1 0 -0.211536 10.060894 6.175591 46 1 0 -0.493059 6.482663 3.614257 47 1 0 -2.268999 6.500638 3.600256 48 1 0 -1.365049 7.425033 2.389474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901129 0.000000 3 F 8.727661 5.419667 0.000000 4 O 4.650401 4.243972 4.789024 0.000000 5 N 5.469657 3.870563 5.516484 2.841315 0.000000 6 N 5.986997 5.179707 6.101783 3.093867 1.352266 7 N 7.658616 5.283871 5.430255 4.457981 2.190532 8 N 2.553272 5.243218 7.423678 2.767236 4.372135 9 N 9.349285 12.644158 13.133697 8.985345 10.102033 10 C 7.263264 5.820956 6.005248 4.045763 2.083409 11 C 6.607811 3.978889 5.086345 3.773327 1.344494 12 C 4.095804 3.021591 5.801569 2.419231 1.447220 13 C 4.035382 2.884444 4.879119 1.403986 2.488304 14 C 2.848668 2.997820 5.891198 2.440949 3.845989 15 C 3.718104 3.810105 5.632334 2.952177 5.045044 16 C 1.733638 4.214145 7.179397 2.945244 4.277657 17 C 1.718216 6.316212 9.540520 4.987737 5.936224 18 C 2.539790 6.325470 8.792984 4.081023 5.338913 19 C 8.192179 11.532730 12.239837 7.956099 9.110441 20 C 3.986320 7.606340 9.485863 4.748384 6.030983 21 C 4.704702 8.678663 10.823373 6.058147 6.999953 22 C 6.078985 9.901390 11.614981 6.939296 7.898551 23 C 6.761080 10.172255 11.201692 6.741520 7.946932 24 C 6.292585 9.280233 9.915377 5.595416 7.107810 25 C 4.975556 7.967225 8.986324 4.466723 6.101290 26 C 5.264293 2.374255 3.622488 2.358105 2.978377 27 C 6.429119 3.622799 2.346788 2.645344 3.597810 28 C 7.599274 4.075303 1.344372 4.029654 4.598110 29 C 7.842100 3.614905 2.351109 4.943179 5.072073 30 C 6.921767 2.342377 3.607840 4.795051 4.651134 31 C 5.597930 1.354941 4.065013 3.684365 3.641828 32 H 8.062063 6.895843 6.635162 4.773179 3.124954 33 H 6.769374 3.354165 4.881592 4.251074 2.133471 34 H 4.131993 4.782633 5.735389 0.973935 3.229879 35 H 2.847946 2.274747 6.229829 3.357123 4.116225 36 H 2.454294 7.226744 10.619323 6.050323 6.861444 37 H 4.432677 8.681817 11.345319 6.558988 7.246087 38 H 6.777987 10.755623 12.653945 7.956198 8.736336 39 H 7.115125 9.726068 9.761064 5.784370 7.440079 40 H 4.914712 7.361744 7.994482 3.630796 5.625348 41 H 6.572067 4.511432 2.587415 2.246564 3.717359 42 H 8.876314 4.501169 2.595691 5.986503 6.034013 43 H 7.360450 2.554931 4.506246 5.764473 5.385089 44 H 4.132264 2.332615 6.142788 3.360186 2.075680 45 H 3.539473 3.866638 6.737544 2.711203 2.044935 46 H 4.209317 4.652875 5.517906 2.613294 5.167252 47 H 3.468240 4.386035 6.610073 3.937067 5.954479 48 H 4.613265 3.476562 4.914540 3.345850 5.238160 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466739 6.426159 0.000000 9 N 9.122713 11.217048 7.624792 0.000000 10 C 1.319990 1.359444 5.752190 9.906608 0.000000 11 C 2.203571 1.321106 5.646564 11.277895 2.087843 12 C 2.437102 3.601741 3.345216 9.963443 3.473970 13 C 3.301795 4.374613 2.956572 9.969831 4.273083 14 C 4.629249 5.867726 2.474650 10.037568 5.725477 15 C 5.747625 6.877227 3.182518 10.375503 6.759817 16 C 4.751828 6.433674 1.302747 8.885373 6.010711 17 C 6.075067 8.066769 2.305091 7.760390 7.393258 18 C 5.272295 7.378087 1.379609 6.862374 6.578567 19 C 8.199644 10.350533 6.482537 1.159761 9.068883 20 C 5.636352 7.864276 2.463302 5.387736 6.865257 21 C 6.520342 8.772656 3.726306 4.831193 7.711360 22 C 7.228223 9.483508 4.871046 3.508581 8.312603 23 C 7.153841 9.366951 5.079809 2.595338 8.142860 24 C 6.355134 8.518714 4.247529 3.509674 7.341602 25 C 5.545443 7.728372 2.868390 4.832472 6.662436 26 C 3.998870 4.278245 4.421832 11.311912 4.594927 27 C 4.340488 4.331281 5.189445 11.487332 4.670758 28 C 5.403729 4.863603 6.540551 12.802343 5.484399 29 C 6.097445 5.325297 7.210181 13.886317 6.163477 30 C 5.860170 5.278357 6.682691 13.750760 6.105977 31 C 4.879303 4.773863 5.351754 12.528696 5.370648 32 H 2.099125 2.151175 6.384858 9.623257 1.080775 33 H 3.231723 2.148381 6.122202 12.215543 3.147487 34 H 3.256858 5.002013 1.932061 8.131616 4.376444 35 H 5.106191 6.103840 3.316657 10.931540 6.142463 36 H 6.946139 8.964551 3.347750 7.718153 8.253501 37 H 6.884822 9.092882 4.065618 5.634855 8.101746 38 H 8.046347 10.285898 5.828030 3.490561 9.100812 39 H 6.617521 8.666303 4.887731 3.492529 7.481126 40 H 5.158548 7.225483 2.524995 5.646183 6.245810 41 H 4.131636 4.405646 4.940081 10.687042 4.474443 42 H 7.033886 6.032643 8.284951 14.889080 6.971937 43 H 6.658943 5.957878 7.441025 14.659795 6.880125 44 H 3.261429 3.970474 4.038234 10.877223 4.124664 45 H 2.518904 4.195175 2.736173 9.115213 3.753281 46 H 5.642806 6.904726 3.002567 9.652094 6.638949 47 H 6.654752 7.874656 3.486346 10.575249 7.730523 48 H 6.076170 6.861426 4.185150 11.332189 6.939916 11 12 13 14 15 11 C 0.000000 12 C 2.523142 0.000000 13 C 3.344159 1.553565 0.000000 14 C 4.760889 2.549578 1.563910 0.000000 15 C 5.838107 3.921376 2.560057 1.535505 0.000000 16 C 5.441897 2.967691 2.521296 1.506435 2.487552 17 C 7.219128 4.774121 4.810534 3.917166 4.684464 18 C 6.664773 4.354610 4.256958 3.669088 4.360048 19 C 10.323756 8.892647 8.891099 8.910258 9.277468 20 C 7.367238 5.318228 5.262242 4.931690 5.495376 21 C 8.336104 6.338066 6.492822 6.137822 6.787397 22 C 9.206226 7.409959 7.555146 7.334359 7.902701 23 C 9.208948 7.603878 7.589401 7.528736 7.942794 24 C 8.341122 6.779916 6.571278 6.589591 6.879260 25 C 7.377467 5.594414 5.323456 5.230109 5.568199 26 C 3.218025 2.512248 1.526206 2.538050 3.003959 27 C 3.600959 3.567097 2.532932 3.629316 3.682807 28 C 4.234202 4.701929 3.806353 4.779185 4.686020 29 C 4.540575 5.063667 4.350772 5.133809 5.127454 30 C 4.237356 4.383057 3.849007 4.427647 4.660318 31 C 3.580496 3.107827 2.563012 3.125015 3.626129 32 H 3.131360 4.460457 5.201309 6.634701 7.614278 33 H 1.080506 2.855906 3.535393 4.813769 5.836623 34 H 4.363020 2.652107 1.924617 2.491980 3.080419 35 H 4.876457 2.751053 2.166622 1.092202 2.154735 36 H 8.143400 5.732173 5.869553 4.953872 5.684411 37 H 8.574884 6.486849 6.781562 6.303547 7.067408 38 H 10.034265 8.262365 8.511597 8.263920 8.883314 39 H 8.593976 7.243346 6.916189 7.064971 7.216382 40 H 6.844189 5.128482 4.620171 4.608335 4.789289 41 H 3.903672 3.806543 2.724870 3.871259 3.833534 42 H 5.364172 6.108204 5.433617 6.185558 6.095509 43 H 4.894554 5.066171 4.698264 5.102115 5.373438 44 H 2.736622 1.090454 2.190104 2.809524 4.228156 45 H 3.309647 1.090357 2.180539 2.760737 4.197433 46 H 6.018659 4.219297 2.780699 2.169147 1.091983 47 H 6.795562 4.715972 3.511023 2.171891 1.092404 48 H 5.800406 4.242637 2.824543 2.173906 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226557 1.365975 0.000000 19 C 7.735252 6.613972 5.702617 0.000000 20 C 3.596532 2.537562 1.474726 4.227975 0.000000 21 C 4.717029 3.034948 2.503589 3.719751 1.400144 22 C 5.972979 4.411757 3.775522 2.453605 2.420843 23 C 6.316619 5.202950 4.267048 1.435577 2.792398 24 C 5.538265 4.939205 3.764737 2.454089 2.420862 25 C 4.155583 3.756530 2.486786 3.720533 1.399736 26 C 3.866600 6.243138 5.749462 10.262234 6.751162 27 C 4.882604 7.241847 6.556893 10.503382 7.366895 28 C 6.138324 8.535574 7.910917 11.839652 8.748494 29 C 6.585640 8.991101 8.552262 12.884113 9.541113 30 C 5.873788 8.213007 7.955445 12.697139 9.080789 31 C 4.527248 6.847111 6.598092 11.453761 7.747853 32 H 6.805726 8.010208 7.107304 8.880747 7.184859 33 H 5.698497 7.610809 7.192483 11.230410 8.047035 34 H 2.457894 4.200381 3.180552 7.074582 3.776330 35 H 2.119995 4.266800 4.328962 9.790805 5.699108 36 H 3.489962 1.079753 2.208542 6.611185 2.939762 37 H 4.822942 2.753681 2.729105 4.584946 2.160949 38 H 6.859840 5.077531 4.648858 2.674881 3.403754 39 H 6.179743 5.875622 4.633396 2.675716 3.403878 40 H 3.777919 4.022719 2.686193 4.594132 2.150692 41 H 4.904789 7.145184 6.286087 9.746184 6.909087 42 H 7.650910 10.058952 9.630171 13.902989 10.613103 43 H 6.517059 8.771316 8.654321 13.588189 9.854708 44 H 3.357993 5.096925 4.952401 9.789907 6.060568 45 H 2.577514 3.928654 3.507433 8.031388 4.422574 46 H 2.771855 4.807002 4.203310 8.591134 5.103603 47 H 2.697683 4.501560 4.416703 9.467552 5.611271 48 H 3.440324 5.716783 5.412877 10.250378 6.538890 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407686 1.399580 0.000000 24 C 2.788809 2.426218 1.399027 0.000000 25 C 2.414109 2.788934 2.407753 1.386153 0.000000 26 C 8.007172 9.044267 9.000865 7.907688 6.705027 27 C 8.681439 9.584363 9.341987 8.136409 7.060587 28 C 10.064651 10.967781 10.702802 9.477179 8.425643 29 C 10.819693 11.822506 11.684494 10.514413 9.381414 30 C 10.294136 11.397392 11.421891 10.345895 9.123420 31 C 8.937407 10.065001 10.149481 9.123981 7.869207 32 H 7.941375 8.374242 8.099381 7.351789 6.864366 33 H 9.045146 10.002514 10.063262 9.177035 8.130244 34 H 5.095093 5.981216 5.821053 4.711791 3.530228 35 H 6.793376 8.061587 8.386195 7.534952 6.162567 36 H 2.942492 4.261746 5.272175 5.280912 4.280839 37 H 1.084448 2.133535 3.385793 3.873014 3.401674 38 H 2.147058 1.083881 2.157181 3.407897 3.872788 39 H 3.872784 3.408017 2.156639 1.083984 2.147725 40 H 3.395349 3.872490 3.390975 2.142668 1.083572 41 H 8.242349 9.030350 8.656016 7.397718 6.423714 42 H 11.897754 12.889456 12.723511 11.533827 10.422702 43 H 11.020956 12.176384 12.284324 11.254743 9.999551 44 H 6.997910 8.150406 8.471058 7.718752 6.494423 45 H 5.340955 6.429079 6.725403 6.024751 4.851397 46 H 6.462381 7.449332 7.319684 6.159735 4.928338 47 H 6.816750 7.973953 8.116623 7.143787 5.827620 48 H 7.844478 8.946566 8.938610 7.825070 6.542959 26 27 28 29 30 26 C 0.000000 27 C 1.393699 0.000000 28 C 2.405827 1.385361 0.000000 29 C 2.824980 2.428804 1.385002 0.000000 30 C 2.442921 2.786006 2.380957 1.390398 0.000000 31 C 1.394843 2.378981 2.720676 2.393951 1.384261 32 H 5.566258 5.500983 6.281910 7.050582 7.102671 33 H 3.044381 3.530790 3.905693 3.892630 3.446123 34 H 3.196991 3.608865 4.993311 5.876891 5.635208 35 H 2.757797 4.039533 4.998093 5.054826 4.098637 36 H 7.296704 8.316975 9.605631 10.030706 9.208083 37 H 8.305049 9.119944 10.488653 11.129218 10.479354 38 H 10.015549 10.600411 11.984663 12.809213 12.338385 39 H 8.135280 8.179698 9.467604 10.597730 10.570759 40 H 5.900518 6.141357 7.484778 8.489547 8.322586 41 H 2.145865 1.081631 2.146130 3.402915 3.867531 42 H 3.907955 3.404634 2.147433 1.083162 2.162387 43 H 3.410001 3.868917 3.377554 2.162366 1.083407 44 H 2.750509 3.990037 4.925187 4.984104 4.055958 45 H 3.461238 4.469381 5.690180 6.121030 5.430020 46 H 3.332415 3.678724 4.771685 5.477401 5.249559 47 H 4.010737 4.743492 5.667785 5.991374 5.427204 48 H 2.669097 3.205950 3.957492 4.272433 3.877617 31 32 33 34 35 31 C 0.000000 32 H 6.408425 0.000000 33 H 2.985804 4.162223 0.000000 34 H 4.435168 5.012199 4.928493 0.000000 35 H 2.823013 7.125891 4.723077 3.494255 0.000000 36 H 7.844600 8.823164 8.540479 5.240371 5.211926 37 H 9.100611 8.398751 9.218095 5.625435 6.805976 38 H 10.991433 9.120041 10.835041 7.001877 8.928541 39 H 9.425139 7.400522 9.455763 4.997863 8.072643 40 H 7.126264 6.512878 7.556414 2.755439 5.623705 41 H 3.366937 5.159750 4.110438 3.168673 4.522174 42 H 3.386795 7.810298 4.654734 6.930205 6.062231 43 H 2.135497 7.895802 3.966529 6.556833 4.571229 44 H 2.819286 5.160293 2.701058 3.632184 2.565127 45 H 4.112934 4.601960 3.798825 2.537906 3.069297 46 H 4.259612 7.385766 6.174293 2.651848 3.061319 47 H 4.433958 8.584139 6.758958 3.894255 2.513370 48 H 3.078311 7.834897 5.639173 3.746344 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.727015 2.457854 0.000000 39 H 6.291348 4.956953 4.302698 0.000000 40 H 4.746938 4.297682 4.956352 2.472532 0.000000 41 H 8.220908 8.792399 10.068698 7.338489 5.459786 42 H 11.094658 12.212300 13.880644 11.576450 9.511164 43 H 9.717259 11.122393 13.085563 11.532076 9.240328 44 H 5.987138 7.000881 8.946769 8.243437 6.076276 45 H 4.834293 5.445843 7.241213 6.599624 4.560571 46 H 5.817939 6.899999 8.476474 6.380916 4.040685 47 H 5.393599 7.007546 8.908087 7.554712 5.156547 48 H 6.714629 8.126125 9.937235 8.086238 5.700365 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950524 2.518968 0.000000 44 H 4.472684 5.980974 4.535927 0.000000 45 H 4.538700 7.176162 6.086186 1.772271 0.000000 46 H 3.518238 6.437503 6.084100 4.762075 4.409470 47 H 4.912260 6.911085 6.007816 4.909357 4.851900 48 H 3.563677 5.173873 4.576082 4.425114 4.755317 46 47 48 46 H 0.000000 47 H 1.776087 0.000000 48 H 1.774407 1.771335 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320457 0.0729778 0.0655357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118895826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694348580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000205 0.000078 -0.000063 Rot= 1.000000 -0.000002 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3671 3670. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 A.U. after 5 cycles NFock= 5 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 0.000000439 0.000002695 0.000003965 2 9 0.000001498 0.000002110 0.000000906 3 9 -0.000003575 0.000001231 0.000003001 4 8 0.000004169 -0.000000143 -0.000010453 5 7 0.000007514 0.000013123 -0.000011231 6 7 -0.000001646 -0.000003474 0.000010540 7 7 -0.000004586 -0.000001052 -0.000000575 8 7 0.000004807 0.000008434 0.000000962 9 7 0.000000805 -0.000002439 -0.000000083 10 6 0.000008068 -0.000001597 0.000002550 11 6 -0.000004599 0.000003064 -0.000011697 12 6 -0.000000236 0.000001462 0.000005543 13 6 0.000001658 -0.000004840 0.000007504 14 6 -0.000011473 0.000001678 0.000000501 15 6 -0.000006915 -0.000001702 0.000000344 16 6 -0.000004201 -0.000003719 -0.000005098 17 6 0.000000485 0.000004550 -0.000004061 18 6 0.000000141 -0.000011867 0.000003250 19 6 -0.000001759 -0.000004854 -0.000004417 20 6 -0.000000083 0.000004812 -0.000002399 21 6 -0.000002082 -0.000006529 0.000002702 22 6 -0.000011745 0.000007862 0.000007874 23 6 0.000003164 -0.000003332 -0.000000725 24 6 0.000001084 -0.000002699 -0.000015159 25 6 0.000005591 0.000003858 0.000002758 26 6 0.000001929 -0.000003213 -0.000001901 27 6 0.000001476 0.000001304 -0.000005538 28 6 0.000002720 -0.000000815 -0.000004917 29 6 -0.000005045 -0.000002834 0.000003749 30 6 0.000000842 0.000004685 -0.000006362 31 6 -0.000005105 0.000003233 -0.000000326 32 1 0.000002889 -0.000005107 -0.000000576 33 1 0.000004779 -0.000002755 0.000008727 34 1 -0.000003145 0.000001385 0.000001029 35 1 0.000006779 -0.000002812 0.000003022 36 1 -0.000001629 0.000000984 0.000003716 37 1 0.000004806 -0.000001724 -0.000000302 38 1 0.000001172 -0.000000844 -0.000001477 39 1 -0.000001535 -0.000002259 -0.000001035 40 1 -0.000001760 -0.000004416 0.000000893 41 1 -0.000001135 -0.000001329 0.000001781 42 1 0.000000499 0.000001582 0.000001103 43 1 0.000001129 0.000002438 0.000002954 44 1 0.000005231 -0.000002590 0.000005992 45 1 -0.000002770 0.000000984 0.000000569 46 1 0.000001666 -0.000001023 -0.000000270 47 1 0.000001504 0.000005246 0.000000225 48 1 -0.000001818 0.000003249 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015159 RMS 0.000004539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010760 RMS 0.000002641 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 79 55 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 80 174 175 176 177 DE= 4.83D-09 DEPred=-2.24D-10 R=-2.16D+01 Trust test=-2.16D+01 RLast= 8.36D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 0 Eigenvalues --- 0.00075 0.00193 0.00253 0.00411 0.00570 Eigenvalues --- 0.00806 0.00874 0.00960 0.01120 0.01370 Eigenvalues --- 0.01520 0.01605 0.01765 0.01840 0.01984 Eigenvalues --- 0.02027 0.02063 0.02085 0.02136 0.02167 Eigenvalues --- 0.02181 0.02216 0.02237 0.02281 0.02352 Eigenvalues --- 0.02416 0.02459 0.02538 0.02670 0.02711 Eigenvalues --- 0.03011 0.03681 0.03786 0.04292 0.04522 Eigenvalues --- 0.04803 0.04955 0.05188 0.05270 0.05423 Eigenvalues --- 0.05526 0.05611 0.06117 0.06595 0.07474 Eigenvalues --- 0.07620 0.08273 0.08471 0.08885 0.10546 Eigenvalues --- 0.11666 0.12222 0.13068 0.13555 0.13834 Eigenvalues --- 0.14431 0.14871 0.15113 0.15228 0.15556 Eigenvalues --- 0.15739 0.15833 0.15901 0.16123 0.16891 Eigenvalues --- 0.17718 0.17939 0.18529 0.19894 0.20243 Eigenvalues --- 0.20479 0.20956 0.21829 0.22086 0.22181 Eigenvalues --- 0.22401 0.22783 0.23058 0.23282 0.23612 Eigenvalues --- 0.24275 0.24758 0.25668 0.26906 0.27162 Eigenvalues --- 0.28207 0.29435 0.29866 0.30523 0.31361 Eigenvalues --- 0.31664 0.32570 0.33120 0.33763 0.34191 Eigenvalues --- 0.34440 0.34505 0.34631 0.34781 0.35270 Eigenvalues --- 0.35374 0.35515 0.35536 0.35555 0.35672 Eigenvalues --- 0.35871 0.36178 0.36418 0.36685 0.37350 Eigenvalues --- 0.37573 0.37759 0.39074 0.39237 0.40431 Eigenvalues --- 0.41119 0.42569 0.43294 0.44125 0.44163 Eigenvalues --- 0.44765 0.45603 0.46110 0.46930 0.47589 Eigenvalues --- 0.47826 0.48102 0.49100 0.49580 0.50182 Eigenvalues --- 0.50696 0.51707 0.52333 0.55323 0.57444 Eigenvalues --- 0.61028 0.66627 1.24035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 RFO step: Lambda=-3.44489734D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04102 1.18229 -0.00001 -0.22330 Iteration 1 RMS(Cart)= 0.00015711 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 3.27610 0.00000 0.00001 0.00000 0.00001 3.27611 R2 3.24696 0.00000 -0.00001 0.00000 -0.00001 3.24695 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 -0.00001 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54073 0.00000 -0.00001 0.00000 -0.00001 2.54072 R9 2.73485 0.00001 0.00001 0.00000 0.00001 2.73486 R10 2.49442 0.00000 0.00001 0.00000 0.00001 2.49443 R11 2.56898 0.00001 0.00001 0.00000 0.00001 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60708 0.00000 0.00001 0.00000 0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04186 -0.00001 -0.00003 0.00000 -0.00003 2.04184 R18 2.93581 0.00001 0.00002 0.00000 0.00002 2.93583 R19 2.06066 -0.00001 -0.00001 0.00000 -0.00001 2.06065 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95536 0.00001 0.00002 0.00000 0.00002 2.95538 R22 2.88411 0.00001 0.00003 0.00000 0.00003 2.88414 R23 2.90168 0.00000 -0.00001 0.00000 0.00000 2.90168 R24 2.84675 0.00000 0.00000 0.00000 -0.00001 2.84674 R25 2.06396 -0.00001 -0.00002 0.00000 -0.00002 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04044 R31 2.78683 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64482 0.00001 0.00002 0.00000 0.00002 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64378 0.00001 0.00001 0.00000 0.00001 2.64379 R40 2.61945 -0.00001 -0.00001 0.00000 -0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63371 R44 2.63587 0.00001 0.00001 0.00000 0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00001 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61587 0.00000 0.00000 0.00000 0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86172 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0.00000 0.00000 0.00001 0.00000 1.91400 A22 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A23 1.86926 -0.00001 -0.00003 0.00000 -0.00002 1.86924 A24 1.91527 0.00000 0.00000 -0.00001 0.00000 1.91526 A25 1.90791 0.00000 0.00003 0.00000 0.00003 1.90794 A26 1.92742 0.00000 -0.00001 0.00000 -0.00002 1.92741 A27 1.94382 0.00000 -0.00001 0.00001 -0.00001 1.94382 A28 1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88491 0.00000 -0.00001 0.00000 -0.00002 1.88490 A30 1.91492 0.00000 0.00000 0.00000 0.00001 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00001 0.00000 0.00000 1.88984 A33 1.92241 0.00000 0.00000 0.00001 0.00001 1.92242 A34 1.92576 0.00000 0.00000 -0.00001 0.00000 1.92576 A35 1.92868 0.00000 -0.00003 0.00000 -0.00003 1.92865 A36 1.89886 0.00000 0.00002 0.00000 0.00002 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00001 0.00000 0.00001 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14568 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0.00000 0.00002 0.00000 0.00001 2.09806 A60 2.08825 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09967 0.00000 0.00002 0.00000 0.00001 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 0.00000 0.00000 -0.00001 2.09189 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13984 0.00001 0.00001 0.00000 0.00001 2.13985 A68 2.04390 0.00000 -0.00001 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08864 0.00000 -0.00002 0.00000 -0.00002 2.08862 A71 2.10145 0.00000 0.00002 0.00000 0.00002 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00001 0.00000 0.00001 2.07596 A74 2.13796 0.00000 -0.00001 0.00000 -0.00001 2.13795 A75 2.06225 0.00000 0.00001 0.00000 0.00001 2.06227 A76 2.10204 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08153 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0.00000 -0.00007 0.00728 D86 3.13916 0.00000 -0.00004 0.00000 -0.00003 3.13913 D87 -3.11569 0.00000 -0.00002 -0.00001 -0.00002 -3.11571 D88 0.01613 0.00000 0.00001 0.00000 0.00001 0.01614 D89 3.13830 0.00000 0.00007 0.00001 0.00007 3.13837 D90 0.00064 0.00000 0.00005 0.00001 0.00005 0.00069 D91 0.00646 0.00000 0.00004 0.00000 0.00004 0.00650 D92 -3.13120 0.00000 0.00002 0.00000 0.00002 -3.13118 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D94 0.00261 0.00000 -0.00001 0.00000 -0.00001 0.00260 D95 -0.00431 0.00000 0.00001 0.00000 0.00001 -0.00430 D96 3.14026 0.00000 0.00001 0.00000 0.00001 3.14027 D97 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 D98 -3.13544 0.00000 0.00007 0.00000 0.00006 -3.13537 D99 3.13863 0.00000 -0.00004 -0.00001 -0.00005 3.13858 D100 0.00317 0.00000 0.00006 0.00000 0.00006 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02670 0.00000 0.00000 -0.00001 -0.00001 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13758 0.00000 0.00000 0.00000 -0.00001 3.13757 D105 -0.02270 0.00000 -0.00001 0.00001 0.00000 -0.02270 D106 3.10820 0.00000 -0.00001 0.00000 -0.00001 3.10819 D107 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13281 D108 -0.00191 0.00000 -0.00001 -0.00001 -0.00001 -0.00192 D109 3.13946 0.00000 -0.00003 0.00000 -0.00003 3.13944 D110 -0.00022 0.00000 -0.00001 0.00001 0.00000 -0.00022 D111 0.00352 0.00000 -0.00003 0.00001 -0.00002 0.00349 D112 -3.13617 0.00000 -0.00001 0.00001 0.00000 -3.13617 D113 -3.14061 0.00000 0.00005 -0.00001 0.00005 -3.14057 D114 0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00030 D115 -0.00094 0.00000 0.00003 -0.00001 0.00002 -0.00091 D116 3.14000 0.00000 -0.00004 0.00000 -0.00005 3.13996 D117 0.00065 0.00000 -0.00004 0.00000 -0.00004 0.00062 D118 3.14124 0.00000 -0.00007 0.00000 -0.00006 3.14118 D119 -3.14028 0.00000 0.00004 0.00000 0.00003 -3.14024 D120 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D121 3.13187 0.00000 0.00003 -0.00001 0.00002 3.13189 D122 0.00079 0.00000 0.00003 0.00000 0.00003 0.00082 D123 -0.00873 0.00000 0.00005 -0.00001 0.00005 -0.00869 D124 -3.13982 0.00000 0.00005 0.00000 0.00006 -3.13976 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000540 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-5.266769D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992575 7.929241 6.676429 2 9 0 -2.010237 10.812025 2.836327 3 9 0 2.406635 9.473045 -0.004649 4 8 0 1.072760 8.393431 4.466320 5 7 0 1.119677 11.166058 5.085619 6 7 0 2.148997 10.902420 5.922057 7 7 0 2.709449 12.540040 4.466609 8 7 0 -0.511087 7.358978 6.486021 9 7 0 3.787747 4.282278 11.980710 10 6 0 3.073327 11.750877 5.512034 11 6 0 1.474239 12.137614 4.226540 12 6 0 -0.104112 10.395699 5.143549 13 6 0 -0.064849 9.168884 4.191192 14 6 0 -1.365206 8.318848 4.371060 15 6 0 -1.373243 7.103139 3.433108 16 6 0 -1.498676 7.859552 5.799545 17 6 0 -2.208920 7.238168 8.040447 18 6 0 -0.890676 7.009089 7.765407 19 6 0 2.996804 4.745330 11.270047 20 6 0 0.109857 6.431287 8.681856 21 6 0 -0.108026 6.401669 10.064629 22 6 0 0.832840 5.846602 10.917012 23 6 0 2.017086 5.317944 10.390761 24 6 0 2.250640 5.350182 9.011736 25 6 0 1.300401 5.904070 8.168137 26 6 0 0.060043 9.652964 2.749174 27 6 0 1.185047 9.327107 1.993801 28 6 0 1.309012 9.802170 0.698359 29 6 0 0.347640 10.602824 0.104263 30 6 0 -0.780367 10.934213 0.846540 31 6 0 -0.902615 10.458328 2.140672 32 1 0 4.042173 11.806796 5.987731 33 1 0 0.810183 12.515919 3.462747 34 1 0 0.910085 7.951536 5.318857 35 1 0 -2.220237 8.956007 4.134769 36 1 0 -2.757176 7.025048 8.945913 37 1 0 -1.010795 6.830029 10.485972 38 1 0 0.658664 5.829090 11.986661 39 1 0 3.169289 4.941092 8.607078 40 1 0 1.475227 5.925580 7.098980 41 1 0 1.959319 8.707888 2.426237 42 1 0 0.479447 10.957096 -0.910802 43 1 0 -1.564445 11.557457 0.433559 44 1 0 -0.944014 11.046245 4.897728 45 1 0 -0.211473 10.060728 6.175606 46 1 0 -0.493051 6.482685 3.614043 47 1 0 -2.269003 6.500617 3.600174 48 1 0 -1.365167 7.425118 2.389393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901205 0.000000 3 F 8.727634 5.419665 0.000000 4 O 4.650484 4.243978 4.788983 0.000000 5 N 5.469760 3.870532 5.516646 2.841336 0.000000 6 N 5.987038 5.179684 6.102077 3.093943 1.352270 7 N 7.658711 5.283871 5.430498 4.457928 2.190519 8 N 2.553279 5.243209 7.423690 2.767283 4.371999 9 N 9.349251 12.644127 13.133939 8.985476 10.101846 10 C 7.263325 5.820952 6.005563 4.045767 2.083409 11 C 6.607934 3.978876 5.086477 3.773273 1.344490 12 C 4.095895 3.021575 5.801645 2.419245 1.447227 13 C 4.035430 2.884460 4.879122 1.403986 2.488333 14 C 2.848657 2.997900 5.891162 2.440967 3.846016 15 C 3.718038 3.810216 5.632238 2.952171 5.045072 16 C 1.733642 4.214197 7.179379 2.945301 4.277668 17 C 1.718209 6.316233 9.540523 4.987829 5.936235 18 C 2.539790 6.325470 8.793015 4.081110 5.338837 19 C 8.192147 11.532688 12.240031 7.956210 9.110242 20 C 3.986312 7.606305 9.485929 4.748466 6.030813 21 C 4.704678 8.678594 10.823457 6.058253 6.999800 22 C 6.078958 9.901312 11.615102 6.939403 7.898356 23 C 6.761053 10.172204 11.201838 6.741615 7.946717 24 C 6.292576 9.280220 9.915520 5.595495 7.107594 25 C 4.975556 7.967217 8.986421 4.466786 6.101073 26 C 5.264317 2.374253 3.622486 2.358095 2.978465 27 C 6.429118 3.622799 2.346780 2.645318 3.597964 28 C 7.599265 4.075307 1.344366 4.029627 4.598270 29 C 7.842094 3.614903 2.351110 4.943153 5.072196 30 C 6.921800 2.342383 3.607841 4.795046 4.651205 31 C 5.597973 1.354940 4.065012 3.684366 3.641875 32 H 8.062097 6.895838 6.635511 4.773171 3.124953 33 H 6.769515 3.354166 4.881657 4.251002 2.133454 34 H 4.132100 4.782638 5.735361 0.973937 3.229780 35 H 2.847945 2.274831 6.229771 3.357119 4.116244 36 H 2.454290 7.226767 10.619331 6.050425 6.861474 37 H 4.432644 8.681719 11.345373 6.559088 7.245956 38 H 6.777961 10.755524 12.654064 7.956309 8.736140 39 H 7.115125 9.726095 9.761255 5.784458 7.439878 40 H 4.914719 7.361794 7.994596 3.630863 5.625180 41 H 6.572037 4.511423 2.587424 2.246510 3.717513 42 H 8.876312 4.501171 2.595683 5.986472 6.034121 43 H 7.360498 2.554935 4.506249 5.764467 5.385106 44 H 4.132323 2.332609 6.142891 3.360196 2.075688 45 H 3.539575 3.866625 6.737612 2.711235 2.044942 46 H 4.209317 4.652943 5.517732 2.613253 5.167244 47 H 3.468121 4.386189 6.609967 3.937047 5.954497 48 H 4.613163 3.476637 4.914462 3.345856 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466551 6.425985 0.000000 9 N 9.122448 11.216732 7.624806 0.000000 10 C 1.319994 1.359448 5.751996 9.906268 0.000000 11 C 2.203584 1.321106 5.646427 11.277667 2.087856 12 C 2.437076 3.601745 3.345076 9.963295 3.473961 13 C 3.301841 4.374617 2.956539 9.969854 4.273109 14 C 4.629261 5.867743 2.474657 10.037608 5.725489 15 C 5.747658 6.877237 3.182616 10.375672 6.759836 16 C 4.751796 6.433662 1.302749 8.885378 6.010681 17 C 6.075011 8.066754 2.305097 7.760345 7.393210 18 C 5.272151 7.377967 1.379616 6.862354 6.578417 19 C 8.199362 10.350210 6.482543 1.159762 9.068532 20 C 5.636098 7.864035 2.463306 5.387722 6.864981 21 C 6.520108 8.772433 3.726303 4.831172 7.711106 22 C 7.227941 9.483220 4.871047 3.508566 8.312282 23 C 7.153537 9.366623 5.079811 2.595338 8.142497 24 C 6.354824 8.518377 4.247545 3.509690 7.341228 25 C 5.545132 7.728055 2.868408 4.832474 6.662080 26 C 3.999007 4.278334 4.421831 11.311998 4.595053 27 C 4.340738 4.331457 5.189454 11.487501 4.670998 28 C 5.403994 4.863832 6.540564 12.802530 5.484682 29 C 6.097653 5.325505 7.210185 13.886454 6.163714 30 C 5.860295 5.278484 6.682705 13.750841 6.106122 31 C 4.879388 4.773941 5.351758 12.528744 5.370743 32 H 2.099124 2.151189 6.384634 9.622832 1.080776 33 H 3.231719 2.148378 6.122089 12.215335 3.147489 34 H 3.256757 5.001840 1.932130 8.131708 4.376292 35 H 5.106185 6.103869 3.316636 10.931532 6.142473 36 H 6.946096 8.964558 3.347760 7.718082 8.253469 37 H 6.884619 9.092699 4.065600 5.634827 8.101535 38 H 8.046067 10.285609 5.828029 3.490533 9.100493 39 H 6.617232 8.665966 4.887763 3.492551 7.480754 40 H 5.158299 7.225218 2.525034 5.646191 6.245511 41 H 4.131913 4.405815 4.940071 10.687241 4.474700 42 H 7.034084 6.032840 8.284962 14.889228 6.972167 43 H 6.659004 5.957947 7.441040 14.659839 6.880207 44 H 3.261388 3.970526 4.038073 10.877014 4.124671 45 H 2.518839 4.195169 2.735979 9.115014 3.753245 46 H 5.642819 6.904667 3.002744 9.652364 6.638921 47 H 6.654753 7.874664 3.486425 10.575378 7.730519 48 H 6.076240 6.861469 4.185234 11.332402 6.939979 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344159 1.553577 0.000000 14 C 4.760915 2.549590 1.563919 0.000000 15 C 5.838119 3.921385 2.560057 1.535502 0.000000 16 C 5.441910 2.967690 2.521311 1.506431 2.487553 17 C 7.219150 4.774122 4.810558 3.917157 4.684460 18 C 6.664696 4.354533 4.256961 3.669092 4.360107 19 C 10.323520 8.892487 8.891104 8.910285 9.277617 20 C 7.367058 5.318079 5.262225 4.931699 5.495482 21 C 8.335941 6.337927 6.492811 6.137817 6.787481 22 C 9.206011 7.409793 7.555134 7.334363 7.902816 23 C 9.208703 7.603704 7.589390 7.528753 7.942933 24 C 8.340871 6.779747 6.571272 6.589627 6.879424 25 C 7.377227 5.594240 5.323439 5.230144 5.568360 26 C 3.218081 2.512297 1.526221 2.538054 3.003945 27 C 3.601070 3.567174 2.532943 3.629289 3.682728 28 C 4.234343 4.702011 3.806367 4.779165 4.685948 29 C 4.540701 5.063732 4.350784 5.133804 5.127420 30 C 4.237431 4.383104 3.849032 4.427687 4.660360 31 C 3.580542 3.107861 2.563036 3.125060 3.626179 32 H 3.131376 4.460438 5.201323 6.634693 7.614277 33 H 1.080493 2.855935 3.535387 4.813809 5.836644 34 H 4.362875 2.652029 1.924593 2.492024 3.080489 35 H 4.876495 2.751061 2.166610 1.092192 2.154727 36 H 8.143445 5.732191 5.869585 4.953865 5.684399 37 H 8.574751 6.486722 6.781541 6.303517 7.067450 38 H 10.034048 8.262199 8.511582 8.263917 8.883418 39 H 8.593733 7.243199 6.916207 7.065036 7.216579 40 H 6.843996 5.128352 4.620182 4.608398 4.789472 41 H 3.903769 3.806604 2.724856 3.871195 3.833402 42 H 5.364281 6.108262 5.433627 6.185561 6.095490 43 H 4.894578 5.066188 4.698285 5.102177 5.373528 44 H 2.736701 1.090447 2.190116 2.809533 4.228172 45 H 3.309674 1.090355 2.180547 2.760731 4.197421 46 H 6.018605 4.219283 2.780670 2.169152 1.091988 47 H 6.795582 4.715976 3.511018 2.171883 1.092397 48 H 5.800428 4.242640 2.824541 2.173881 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226559 1.365976 0.000000 19 C 7.735251 6.613934 5.702596 0.000000 20 C 3.596531 2.537555 1.474720 4.227961 0.000000 21 C 4.717019 3.034929 2.503581 3.719740 1.400147 22 C 5.972972 4.411732 3.775512 2.453605 2.420843 23 C 6.316615 5.202918 4.267029 1.435576 2.792385 24 C 5.538274 4.939187 3.764728 2.454094 2.420860 25 C 4.155595 3.756522 2.486781 3.720525 1.399736 26 C 3.866613 6.243157 5.749482 10.262296 6.751178 27 C 4.882599 7.241864 6.556925 10.503517 7.366945 28 C 6.138320 8.535585 7.910948 11.839800 8.748545 29 C 6.585640 8.991102 8.552279 12.884216 9.541140 30 C 5.873820 8.213026 7.955469 12.697196 9.080804 31 C 4.527281 6.847131 6.598109 11.453790 7.747854 32 H 6.805670 8.010128 7.107117 8.880313 7.184532 33 H 5.698527 7.610846 7.192426 11.230196 8.046881 34 H 2.457977 4.200492 3.180653 7.074660 3.776411 35 H 2.119987 4.266781 4.328944 9.790787 5.699083 36 H 3.489965 1.079757 2.208545 6.611127 2.939755 37 H 4.822918 2.753665 2.729095 4.584931 2.160947 38 H 6.859832 5.077513 4.648853 2.674878 3.403758 39 H 6.179769 5.875607 4.633394 2.675720 3.403880 40 H 3.777946 4.022709 2.686190 4.594125 2.150691 41 H 4.904753 7.145183 6.286106 9.746344 6.909138 42 H 7.650915 10.058956 9.630192 13.903100 10.613134 43 H 6.517103 8.771337 8.654341 13.588214 9.854710 44 H 3.357966 5.096873 4.952278 9.789690 6.060371 45 H 2.577497 3.928647 3.507319 8.031179 4.422373 46 H 2.771906 4.807079 4.203455 8.591385 5.103809 47 H 2.697655 4.501512 4.416729 9.467666 5.611352 48 H 3.440305 5.716755 5.412925 10.250565 6.538997 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007187 9.044290 9.000904 7.907739 6.705062 27 C 8.681502 9.584448 9.342088 8.136512 7.060659 28 C 10.064711 10.967868 10.702912 9.477294 8.425725 29 C 10.819714 11.822546 11.684564 10.514500 9.381476 30 C 10.294131 11.397395 11.421925 10.345957 9.123470 31 C 8.937390 10.064987 10.149491 9.124017 7.869236 32 H 7.941073 8.373860 8.098941 7.351330 6.863939 33 H 9.044999 10.002318 10.063044 9.176818 8.130040 34 H 5.095192 5.981308 5.821123 4.711846 3.530278 35 H 6.793329 8.061544 8.386170 7.534953 6.162570 36 H 2.942469 4.261711 5.272131 5.280884 4.280825 37 H 1.084442 2.133521 3.385784 3.873019 3.401674 38 H 2.147061 1.083879 2.157192 3.407921 3.872800 39 H 3.872794 3.408040 2.156644 1.083982 2.147729 40 H 3.395353 3.872502 3.390967 2.142658 1.083570 41 H 8.242426 9.030457 8.656137 7.397827 6.423782 42 H 11.897777 12.889500 12.723588 11.533922 10.422771 43 H 11.020926 12.176355 12.284330 11.254788 9.999591 44 H 6.997701 8.150170 8.470830 7.718550 6.494224 45 H 5.340778 6.428870 6.725178 6.024523 4.851160 46 H 6.462574 7.449560 7.319926 6.159991 4.928594 47 H 6.816801 7.974038 8.116733 7.143926 5.827761 48 H 7.844558 8.946688 8.938776 7.825270 6.543143 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428798 1.385002 0.000000 30 C 2.442929 2.786010 2.380962 1.390394 0.000000 31 C 1.394847 2.378985 2.720681 2.393947 1.384264 32 H 5.566381 5.501227 6.282209 7.050838 7.102826 33 H 3.044406 3.530842 3.905778 3.892723 3.446184 34 H 3.196983 3.608849 4.993295 5.876875 5.635211 35 H 2.757771 4.039482 4.998050 5.054797 4.098655 36 H 7.296729 8.316998 9.605647 10.030710 9.208104 37 H 8.305041 9.119982 10.488684 11.129205 10.479316 38 H 10.015565 10.600493 11.984744 12.809241 12.338370 39 H 8.135367 8.179840 9.467764 10.597866 10.570867 40 H 5.900589 6.141452 7.484887 8.489648 8.322686 41 H 2.145858 1.081633 2.146140 3.402918 3.867537 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410004 3.868918 3.377559 2.162367 1.083405 44 H 2.750572 3.990129 4.925297 4.984205 4.056039 45 H 3.461276 4.469448 5.690252 6.121085 5.430061 46 H 3.332354 3.678578 4.771543 5.477304 5.249545 47 H 4.010730 4.743411 5.667713 5.991354 5.427274 48 H 2.669076 3.205877 3.957424 4.272393 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408522 0.000000 33 H 2.985840 4.162230 0.000000 34 H 4.435171 5.012025 4.928358 0.000000 35 H 2.823033 7.125885 4.723138 3.494272 0.000000 36 H 7.844623 8.823100 8.540541 5.240489 5.211911 37 H 9.100565 8.398504 9.217972 5.625534 6.805903 38 H 10.991403 9.119663 10.834840 7.001971 8.928488 39 H 9.425217 7.400054 9.455556 4.997918 8.072675 40 H 7.126343 6.512510 7.556259 2.755490 5.623743 41 H 3.366936 5.160015 4.110470 3.168629 4.522093 42 H 3.386792 7.810554 4.654808 6.930186 6.062214 43 H 2.135495 7.895895 3.966546 6.556836 4.571276 44 H 2.819347 5.160291 2.701171 3.632114 2.565141 45 H 4.112962 4.601907 3.798862 2.537834 3.069293 46 H 4.259613 7.385717 6.174239 2.651925 3.061314 47 H 4.434032 8.584108 6.759004 3.894308 2.513386 48 H 3.078341 7.834952 5.639193 3.746418 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726989 2.457853 0.000000 39 H 6.291317 4.956957 4.302715 0.000000 40 H 4.746918 4.297680 4.956361 2.472534 0.000000 41 H 8.220915 8.792454 10.068808 7.338636 5.459863 42 H 11.094664 12.212287 13.880674 11.576597 9.511274 43 H 9.717279 11.122325 13.085510 11.532170 9.240427 44 H 5.987102 7.000672 8.946522 8.243266 6.076138 45 H 4.834311 5.445694 7.241012 6.599416 4.560376 46 H 5.818012 6.900153 8.476696 6.381195 4.040949 47 H 5.393539 7.007553 8.908162 7.554881 5.156701 48 H 6.714589 8.126149 9.937342 8.086488 5.700585 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950528 2.518975 0.000000 44 H 4.472753 5.981071 4.535976 0.000000 45 H 4.538754 7.176212 6.086201 1.772239 0.000000 46 H 3.518029 6.437416 6.084133 4.762068 4.409454 47 H 4.912116 6.911085 6.007952 4.909376 4.851873 48 H 3.563575 5.173853 4.576159 4.425119 4.755299 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5064290943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4639746611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000112 -0.000057 0.000049 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2359 2263. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3126 1507. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 0.000001732 0.000000722 2 9 0.000000660 0.000002160 0.000001075 3 9 -0.000001333 -0.000000216 -0.000000692 4 8 -0.000000501 -0.000001325 -0.000000415 5 7 -0.000000140 -0.000000594 -0.000000111 6 7 0.000003178 -0.000000247 -0.000000610 7 7 0.000001363 -0.000001621 -0.000000342 8 7 -0.000000208 -0.000000265 0.000000205 9 7 0.000000039 -0.000002964 -0.000001890 10 6 0.000002138 -0.000001923 0.000001615 11 6 0.000001812 0.000000221 -0.000000139 12 6 0.000000279 0.000001505 0.000000553 13 6 0.000000794 0.000000372 0.000000629 14 6 -0.000000898 0.000000594 0.000001205 15 6 -0.000001446 0.000001196 -0.000000477 16 6 -0.000001819 0.000002537 0.000000255 17 6 0.000000452 0.000001031 -0.000000505 18 6 0.000000506 -0.000000484 0.000000530 19 6 0.000000090 -0.000002697 -0.000001618 20 6 -0.000000080 -0.000000153 -0.000000505 21 6 0.000000329 -0.000000299 -0.000000025 22 6 -0.000000409 -0.000000817 -0.000000181 23 6 -0.000000091 -0.000001813 -0.000000943 24 6 -0.000000129 -0.000001595 -0.000002009 25 6 -0.000000154 -0.000001169 -0.000000639 26 6 0.000000612 0.000000393 0.000000521 27 6 -0.000000029 -0.000000114 -0.000000706 28 6 -0.000000693 -0.000000534 0.000000313 29 6 0.000000279 0.000001401 0.000000383 30 6 -0.000000640 0.000002002 0.000000265 31 6 -0.000002080 0.000001368 0.000001413 32 1 0.000001863 -0.000002274 -0.000000719 33 1 0.000000633 -0.000000089 0.000000170 34 1 -0.000000622 0.000000330 -0.000000843 35 1 0.000000294 0.000001046 0.000001510 36 1 -0.000000010 0.000001119 0.000001369 37 1 0.000000959 -0.000000421 0.000000346 38 1 0.000000642 -0.000001405 -0.000000544 39 1 -0.000001168 -0.000002211 -0.000001613 40 1 -0.000000646 -0.000000826 -0.000000403 41 1 -0.000000970 -0.000000019 -0.000000668 42 1 -0.000000844 0.000001073 0.000000094 43 1 -0.000000296 0.000001779 0.000001036 44 1 0.000002020 0.000000261 0.000001116 45 1 0.000000698 0.000000197 0.000000714 46 1 -0.000001840 0.000000531 -0.000000042 47 1 -0.000001460 0.000001980 0.000000467 48 1 -0.000001720 0.000001246 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001644 RMS 0.000000373 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 55 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 80 174 175 176 177 178 DE= -5.29D-09 DEPred=-5.27D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00002 0.00048 0.00109 Eigenvalues --- 0.00289 0.00322 0.00480 0.00643 0.00748 Eigenvalues --- 0.00918 0.01118 0.01299 0.01472 0.01515 Eigenvalues --- 0.01646 0.01794 0.01857 0.01998 0.02018 Eigenvalues --- 0.02086 0.02113 0.02131 0.02165 0.02186 Eigenvalues --- 0.02196 0.02254 0.02271 0.02354 0.02483 Eigenvalues --- 0.02557 0.02623 0.02869 0.03020 0.03294 Eigenvalues --- 0.03615 0.03766 0.04235 0.04297 0.04564 Eigenvalues --- 0.04738 0.05134 0.05275 0.05725 0.06008 Eigenvalues --- 0.06749 0.07308 0.07611 0.08066 0.09703 Eigenvalues --- 0.10188 0.11112 0.11623 0.12351 0.12826 Eigenvalues --- 0.13337 0.13819 0.14341 0.14815 0.14941 Eigenvalues --- 0.15055 0.15506 0.15646 0.15777 0.15892 Eigenvalues --- 0.15992 0.16746 0.16937 0.17703 0.18494 Eigenvalues --- 0.18934 0.20069 0.20503 0.21484 0.21616 Eigenvalues --- 0.21994 0.22176 0.22371 0.22522 0.23100 Eigenvalues --- 0.23662 0.24311 0.24526 0.24944 0.25591 Eigenvalues --- 0.26238 0.26941 0.27321 0.27652 0.29070 Eigenvalues --- 0.29620 0.30780 0.30875 0.31835 0.33284 Eigenvalues --- 0.33693 0.34131 0.34200 0.34478 0.34776 Eigenvalues --- 0.34908 0.35181 0.35271 0.35399 0.35551 Eigenvalues --- 0.35600 0.35693 0.35753 0.35907 0.36199 Eigenvalues --- 0.36744 0.37172 0.37532 0.38438 0.38987 Eigenvalues --- 0.40122 0.41520 0.42009 0.42239 0.43474 Eigenvalues --- 0.44061 0.44577 0.45767 0.46013 0.46500 Eigenvalues --- 0.46738 0.47204 0.48127 0.48632 0.50507 Eigenvalues --- 0.50736 0.51355 0.52092 0.54490 0.57228 Eigenvalues --- 0.58682 0.69553 1.10405 Eigenvalue 1 is 1.87D-09 Eigenvector: D52 D48 D50 D19 D13 1 0.27230 0.26669 0.26057 -0.24793 0.22483 D18 D17 D12 A85 D9 1 -0.22189 -0.21982 0.17193 0.15855 -0.15127 Eigenvalue 2 is 8.25D-07 Eigenvector: D34 D31 D35 D32 D37 1 0.22330 0.21737 0.21711 0.21118 0.17524 D67 D38 D2 D93 D49 1 0.17203 0.16905 -0.15367 0.15227 0.15002 Eigenvalue 3 is 2.11D-05 Eigenvector: D65 D5 D63 D6 D7 1 0.23426 -0.22599 0.21638 -0.21617 -0.19798 D67 D66 D47 A84 D64 1 0.19552 0.18374 -0.16869 0.16633 0.16587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-6.71930771D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.51943 0.00281 -0.59164 -0.00001 0.06941 Iteration 1 RMS(Cart)= 0.00053624 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 -0.00005 -0.00005 3.27606 R2 3.24695 0.00000 0.00000 0.00002 0.00002 3.24697 R3 2.56046 0.00000 0.00000 0.00004 0.00004 2.56050 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54047 R5 2.65315 0.00000 0.00000 -0.00004 -0.00004 2.65311 R6 1.84047 0.00000 0.00000 -0.00007 -0.00007 1.84040 R7 2.55542 0.00000 0.00000 0.00003 0.00003 2.55545 R8 2.54072 0.00000 0.00000 0.00005 0.00005 2.54077 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 -0.00005 -0.00005 2.49438 R11 2.56898 0.00000 0.00000 0.00004 0.00004 2.56902 R12 2.49653 0.00000 0.00000 -0.00007 -0.00007 2.49646 R13 2.46184 0.00000 0.00000 0.00011 0.00011 2.46195 R14 2.60710 0.00000 0.00000 -0.00002 -0.00002 2.60707 R15 2.19163 0.00000 0.00000 0.00004 0.00004 2.19167 R16 2.04237 0.00000 0.00000 -0.00002 -0.00002 2.04235 R17 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 R18 2.93583 0.00000 0.00000 -0.00015 -0.00015 2.93569 R19 2.06065 0.00000 0.00000 -0.00003 -0.00003 2.06061 R20 2.06047 0.00000 0.00000 -0.00003 -0.00003 2.06045 R21 2.95538 0.00000 0.00000 0.00016 0.00016 2.95553 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90168 0.00000 0.00000 -0.00002 -0.00002 2.90166 R24 2.84674 0.00000 0.00000 -0.00003 -0.00003 2.84671 R25 2.06394 0.00000 0.00000 -0.00007 -0.00007 2.06387 R26 2.06356 0.00000 0.00000 -0.00004 -0.00004 2.06352 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04044 0.00000 0.00000 0.00003 0.00003 2.04047 R31 2.78682 0.00000 0.00000 0.00007 0.00007 2.78688 R32 2.71285 0.00000 0.00000 -0.00003 -0.00003 2.71282 R33 2.64589 0.00000 0.00000 -0.00001 0.00000 2.64589 R34 2.64512 0.00000 0.00000 -0.00003 -0.00003 2.64509 R35 2.61840 0.00000 0.00000 0.00008 0.00008 2.61848 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04931 R37 2.64485 0.00000 0.00000 -0.00008 -0.00007 2.64477 R38 2.04823 0.00000 0.00000 -0.00001 -0.00001 2.04823 R39 2.64379 0.00000 0.00000 -0.00008 -0.00008 2.64372 R40 2.61944 0.00000 0.00000 0.00002 0.00002 2.61946 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63371 0.00000 0.00000 0.00002 0.00002 2.63374 R44 2.63588 0.00000 0.00000 0.00003 0.00003 2.63591 R45 2.61795 0.00000 0.00000 0.00003 0.00003 2.61798 R46 2.04399 0.00000 0.00000 0.00003 0.00003 2.04401 R47 2.61727 0.00000 0.00000 -0.00001 0.00000 2.61727 R48 2.62746 0.00000 0.00000 0.00003 0.00003 2.62749 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04688 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61587 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86168 0.00000 0.00000 -0.00005 -0.00006 1.86162 A3 1.91280 0.00000 0.00000 -0.00003 -0.00003 1.91277 A4 2.11195 0.00000 0.00000 0.00007 0.00007 2.11202 A5 2.25651 0.00000 0.00000 -0.00001 -0.00001 2.25650 A6 1.78807 0.00000 0.00000 0.00002 0.00002 1.78809 A7 1.78562 0.00000 0.00000 0.00002 0.00002 1.78564 A8 1.95793 0.00000 0.00000 -0.00004 -0.00004 1.95789 A9 2.00928 0.00000 0.00000 -0.00002 -0.00002 2.00927 A10 2.12265 0.00000 0.00000 0.00002 0.00001 2.12267 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14434 0.00000 0.00000 -0.00013 -0.00013 2.14420 A14 2.20984 0.00000 0.00000 0.00013 0.00013 2.20997 A15 1.95458 0.00000 0.00001 0.00009 0.00009 1.95467 A16 1.90153 0.00000 0.00000 -0.00015 -0.00015 1.90138 A17 1.85947 0.00000 0.00000 0.00003 0.00003 1.85950 A18 1.93091 0.00000 0.00000 0.00012 0.00012 1.93103 A19 1.91785 0.00000 0.00000 -0.00004 -0.00004 1.91781 A20 1.89739 0.00000 0.00000 -0.00006 -0.00006 1.89732 A21 1.91400 0.00000 0.00000 0.00003 0.00004 1.91403 A22 1.92941 0.00000 0.00000 -0.00016 -0.00016 1.92925 A23 1.86924 0.00000 0.00000 0.00004 0.00004 1.86928 A24 1.91526 0.00000 0.00000 -0.00007 -0.00008 1.91518 A25 1.90794 0.00000 0.00000 0.00006 0.00006 1.90800 A26 1.92741 0.00000 0.00000 0.00012 0.00011 1.92752 A27 1.94382 0.00000 0.00000 -0.00005 -0.00005 1.94377 A28 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92670 A29 1.88490 0.00000 0.00000 0.00009 0.00008 1.88498 A30 1.91493 0.00000 0.00000 0.00015 0.00015 1.91508 A31 1.90247 0.00000 0.00000 -0.00008 -0.00008 1.90239 A32 1.88984 0.00000 0.00000 -0.00010 -0.00010 1.88974 A33 1.92242 0.00000 0.00000 0.00007 0.00008 1.92250 A34 1.92576 0.00000 0.00000 -0.00008 -0.00008 1.92568 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92864 A36 1.89887 0.00000 0.00000 0.00004 0.00004 1.89892 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 -0.00004 -0.00004 1.89099 A39 1.98467 0.00000 0.00000 0.00001 0.00001 1.98468 A40 2.14566 0.00000 0.00000 -0.00003 -0.00003 2.14564 A41 2.15276 0.00000 0.00000 0.00002 0.00002 2.15277 A42 1.92598 0.00000 0.00000 -0.00001 0.00000 1.92597 A43 2.11008 0.00000 0.00000 0.00014 0.00014 2.11022 A44 2.24691 0.00000 0.00000 -0.00015 -0.00014 2.24676 A45 1.99294 0.00000 0.00000 0.00003 0.00003 1.99296 A46 2.08172 0.00000 0.00000 0.00002 0.00002 2.08175 A47 2.20847 0.00000 0.00000 -0.00005 -0.00005 2.20842 A48 2.11348 0.00000 0.00000 0.00005 0.00005 2.11353 A49 2.09043 0.00000 0.00000 -0.00008 -0.00009 2.09034 A50 2.07927 0.00000 0.00000 0.00004 0.00004 2.07931 A51 2.10638 0.00000 0.00000 -0.00006 -0.00006 2.10632 A52 2.10007 0.00000 0.00000 0.00002 0.00002 2.10008 A53 2.07659 0.00000 0.00000 0.00005 0.00005 2.07663 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 -0.00002 -0.00002 2.09952 A56 2.09548 0.00000 0.00000 0.00003 0.00003 2.09551 A57 2.09187 0.00000 0.00000 -0.00003 -0.00003 2.09185 A58 2.09324 0.00000 0.00000 -0.00005 -0.00005 2.09319 A59 2.09806 0.00000 0.00000 0.00008 0.00008 2.09815 A60 2.08823 0.00000 0.00000 -0.00006 -0.00005 2.08818 A61 2.09526 0.00000 0.00000 0.00009 0.00009 2.09535 A62 2.09969 0.00000 0.00000 -0.00003 -0.00003 2.09966 A63 2.10624 0.00000 0.00000 0.00001 0.00001 2.10625 A64 2.08505 0.00000 0.00000 -0.00003 -0.00003 2.08502 A65 2.09189 0.00000 0.00000 0.00002 0.00002 2.09190 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00007 0.00007 2.13992 A68 2.04390 0.00000 0.00000 -0.00007 -0.00007 2.04383 A69 2.09309 0.00000 0.00000 0.00007 0.00007 2.09315 A70 2.08862 0.00000 0.00000 0.00007 0.00007 2.08869 A71 2.10147 0.00000 0.00000 -0.00013 -0.00013 2.10133 A72 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 A73 2.07596 0.00000 0.00000 0.00002 0.00002 2.07598 A74 2.13795 0.00000 0.00000 -0.00003 -0.00003 2.13792 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10203 A77 2.11890 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-1.76534 D66 1.36095 0.00000 -0.00002 0.00022 0.00020 1.36115 D67 0.30903 0.00000 -0.00002 0.00010 0.00007 0.30910 D68 -2.84773 0.00000 -0.00002 0.00015 0.00013 -2.84760 D69 -0.01464 0.00000 0.00000 0.00017 0.00016 -0.01448 D70 3.13788 0.00000 0.00000 0.00014 0.00014 3.13802 D71 3.10411 0.00000 0.00000 -0.00019 -0.00018 3.10392 D72 -0.02656 0.00000 0.00001 -0.00021 -0.00020 -0.02676 D73 2.83218 0.00000 0.00002 -0.00038 -0.00036 2.83182 D74 -0.30741 0.00000 0.00001 -0.00050 -0.00049 -0.30790 D75 -0.32084 0.00000 0.00001 -0.00035 -0.00034 -0.32118 D76 2.82276 0.00000 0.00001 -0.00048 -0.00047 2.82229 D77 3.13209 0.00000 0.00000 -0.00007 -0.00008 3.13201 D78 -0.02836 0.00000 0.00000 0.00004 0.00004 -0.02831 D79 -0.01150 0.00000 0.00000 0.00005 0.00005 -0.01144 D80 3.11124 0.00000 0.00000 0.00017 0.00017 3.11141 D81 -3.13573 0.00000 0.00000 0.00003 0.00003 -3.13569 D82 -0.00036 0.00000 0.00000 -0.00004 -0.00004 -0.00040 D83 0.00783 0.00000 0.00000 -0.00010 -0.00009 0.00774 D84 -3.13998 0.00000 0.00000 -0.00017 -0.00016 -3.14015 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13913 0.00000 0.00000 0.00011 0.00011 3.13924 D87 -3.11571 0.00000 0.00000 -0.00014 -0.00014 -3.11586 D88 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13837 0.00000 0.00000 0.00035 0.00035 3.13872 D90 0.00069 0.00000 0.00000 0.00005 0.00005 0.00074 D91 0.00650 0.00000 0.00000 0.00022 0.00021 0.00671 D92 -3.13118 0.00000 0.00000 -0.00009 -0.00009 -3.13127 D93 3.14121 0.00000 0.00000 -0.00039 -0.00039 3.14082 D94 0.00260 0.00000 0.00000 -0.00024 -0.00024 0.00236 D95 -0.00430 0.00000 0.00000 -0.00009 -0.00009 -0.00439 D96 3.14027 0.00000 0.00000 0.00006 0.00006 3.14034 D97 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D98 -3.13537 0.00000 0.00000 0.00019 0.00018 -3.13519 D99 3.13858 0.00000 0.00000 -0.00004 -0.00004 3.13854 D100 0.00323 0.00000 0.00000 0.00004 0.00003 0.00327 D101 -3.10929 0.00000 0.00000 -0.00019 -0.00020 -3.10949 D102 0.02669 0.00000 0.00000 -0.00005 -0.00006 0.02664 D103 0.00159 0.00000 0.00000 -0.00029 -0.00028 0.00130 D104 3.13757 0.00000 0.00000 -0.00014 -0.00014 3.13743 D105 -0.02270 0.00000 0.00001 0.00022 0.00023 -0.02247 D106 3.10819 0.00000 0.00000 0.00010 0.00010 3.10828 D107 -3.13281 0.00000 0.00000 0.00032 0.00032 -3.13248 D108 -0.00192 0.00000 0.00000 0.00019 0.00019 -0.00173 D109 3.13944 0.00000 0.00000 0.00018 0.00018 3.13962 D110 -0.00022 0.00000 0.00000 0.00020 0.00020 -0.00002 D111 0.00349 0.00000 0.00000 0.00003 0.00004 0.00353 D112 -3.13617 0.00000 0.00000 0.00006 0.00006 -3.13611 D113 -3.14057 0.00000 0.00000 0.00002 0.00002 -3.14055 D114 0.00030 0.00000 0.00000 -0.00014 -0.00014 0.00017 D115 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 -0.00016 -0.00016 3.13980 D117 0.00062 0.00000 0.00000 -0.00010 -0.00010 0.00052 D118 3.14118 0.00000 0.00000 -0.00013 -0.00013 3.14105 D119 -3.14024 0.00000 0.00000 0.00006 0.00006 -3.14019 D120 0.00031 0.00000 0.00000 0.00003 0.00003 0.00034 D121 3.13189 0.00000 0.00000 -0.00012 -0.00013 3.13177 D122 0.00082 0.00000 0.00000 0.00000 0.00001 0.00082 D123 -0.00869 0.00000 0.00000 -0.00009 -0.00010 -0.00878 D124 -3.13976 0.00000 0.00000 0.00003 0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001885 0.000006 NO RMS Displacement 0.000536 0.000004 NO Predicted change in Energy=-9.162244D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992596 7.929182 6.676552 2 9 0 -2.010369 10.811679 2.835651 3 9 0 2.407365 9.473098 -0.004224 4 8 0 1.072460 8.393216 4.466448 5 7 0 1.119584 11.166027 5.085657 6 7 0 2.148899 10.902494 5.922157 7 7 0 2.708985 12.540709 4.467262 8 7 0 -0.511067 7.359001 6.486043 9 7 0 3.787781 4.281459 11.980187 10 6 0 3.072991 11.751364 5.512531 11 6 0 1.473976 12.137966 4.226896 12 6 0 -0.104186 10.395621 5.143475 13 6 0 -0.064948 9.168869 4.191165 14 6 0 -1.365425 8.318886 4.371134 15 6 0 -1.373691 7.103373 3.432949 16 6 0 -1.498769 7.859543 5.799598 17 6 0 -2.208778 7.238387 8.040633 18 6 0 -0.890571 7.009224 7.765472 19 6 0 2.996840 4.744797 11.269676 20 6 0 0.110009 6.431429 8.681931 21 6 0 -0.107548 6.402283 10.064763 22 6 0 0.833414 5.847102 10.917034 23 6 0 2.017270 5.317894 10.390564 24 6 0 2.250512 5.349669 9.011516 25 6 0 1.300192 5.903615 8.168028 26 6 0 0.060127 9.652866 2.749123 27 6 0 1.185442 9.327340 1.994051 28 6 0 1.309527 9.802100 0.698492 29 6 0 0.348040 10.602352 0.104048 30 6 0 -0.780184 10.933625 0.846075 31 6 0 -0.902575 10.457933 2.140258 32 1 0 4.041777 11.807402 5.988307 33 1 0 0.809836 12.516129 3.463080 34 1 0 0.909715 7.951723 5.319135 35 1 0 -2.220461 8.956058 4.135063 36 1 0 -2.756867 7.025149 8.946191 37 1 0 -1.010118 6.830974 10.486213 38 1 0 0.659489 5.829843 11.986726 39 1 0 3.168851 4.940095 8.606668 40 1 0 1.474635 5.924649 7.098812 41 1 0 1.959902 8.708476 2.426693 42 1 0 0.479978 10.956534 -0.911034 43 1 0 -1.564286 11.556661 0.432828 44 1 0 -0.943990 11.046288 4.897714 45 1 0 -0.211647 10.060617 6.175498 46 1 0 -0.493407 6.482934 3.613360 47 1 0 -2.269375 6.500806 3.600265 48 1 0 -1.366101 7.425564 2.389294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901640 0.000000 3 F 8.727888 5.419692 0.000000 4 O 4.650222 4.244089 4.789053 0.000000 5 N 5.469748 3.871008 5.516455 2.841500 0.000000 6 N 5.987041 5.180182 6.101801 3.094234 1.352284 7 N 7.658666 5.284317 5.430967 4.458689 2.190515 8 N 2.553309 5.243497 7.423626 2.766933 4.371905 9 N 9.349221 12.644558 13.133346 8.985309 10.102034 10 C 7.263289 5.821447 6.005676 4.046427 2.083420 11 C 6.607945 3.979355 5.086760 3.773825 1.344518 12 C 4.095919 3.022034 5.801530 2.419191 1.447233 13 C 4.035479 2.884598 4.879158 1.403964 2.488348 14 C 2.848598 2.997945 5.891512 2.440879 3.846040 15 C 3.718034 3.809679 5.632597 2.952198 5.045099 16 C 1.733614 4.214478 7.179540 2.945049 4.277654 17 C 1.718221 6.316614 9.540568 4.987479 5.936012 18 C 2.539799 6.325800 8.792908 4.080745 5.338647 19 C 8.192096 11.533082 12.239491 7.956011 9.110345 20 C 3.986347 7.606680 9.485721 4.748181 6.030660 21 C 4.704773 8.678915 10.823087 6.057835 6.999330 22 C 6.079070 9.901661 11.614606 6.939013 7.897964 23 C 6.761025 10.172525 11.201318 6.741322 7.946606 24 C 6.292545 9.280623 9.915182 5.595411 7.107840 25 C 4.975485 7.967632 8.986254 4.466730 6.101362 26 C 5.264495 2.374297 3.622535 2.358123 2.978506 27 C 6.429359 3.622812 2.346795 2.645392 3.597657 28 C 7.599558 4.075341 1.344359 4.029721 4.598216 29 C 7.842416 3.614908 2.351118 4.943237 5.072419 30 C 6.922132 2.342357 3.607855 4.795109 4.651579 31 C 5.598280 1.354960 4.065022 3.684424 3.642238 32 H 8.062051 6.896316 6.635564 4.773842 3.124956 33 H 6.769415 3.354456 4.882042 4.251368 2.133418 34 H 4.131720 4.782670 5.735477 0.973898 3.229599 35 H 2.847777 2.275069 6.230393 3.357072 4.116248 36 H 2.454405 7.227294 10.619402 6.050078 6.861303 37 H 4.432809 8.682028 11.345012 6.558605 7.245297 38 H 6.778119 10.755883 12.653508 7.955879 8.735634 39 H 7.115013 9.726482 9.760914 5.784490 7.440380 40 H 4.914530 7.362260 7.994662 3.631103 5.625914 41 H 6.572354 4.511514 2.587321 2.246674 3.716959 42 H 8.876660 4.501162 2.595709 5.986564 6.034342 43 H 7.360894 2.554907 4.506247 5.764539 5.385590 44 H 4.132481 2.333305 6.142924 3.360186 2.075572 45 H 3.539456 3.867050 6.737460 2.711089 2.044960 46 H 4.209599 4.652315 5.517470 2.613212 5.167278 47 H 3.467975 4.385811 6.610504 3.936921 5.954471 48 H 4.612993 3.475642 4.915320 3.346266 5.238327 6 7 8 9 10 6 N 0.000000 7 N 2.261452 0.000000 8 N 4.466511 6.426064 0.000000 9 N 9.122705 11.217087 7.624760 0.000000 10 C 1.319970 1.359468 5.752047 9.906613 0.000000 11 C 2.203593 1.321070 5.646472 11.277939 2.087862 12 C 2.437142 3.601750 3.345011 9.963484 3.474003 13 C 3.301955 4.374956 2.956537 9.969913 4.273400 14 C 4.629382 5.868036 2.474702 10.037631 5.725751 15 C 5.747880 6.877694 3.182900 10.375899 6.760286 16 C 4.751847 6.433788 1.302806 8.885379 6.010796 17 C 6.074781 8.066473 2.305107 7.760298 7.392925 18 C 5.271976 7.377826 1.379603 6.862324 6.578256 19 C 8.199524 10.350456 6.482485 1.159782 9.068765 20 C 5.635942 7.863931 2.463341 5.387659 6.864843 21 C 6.519558 8.771839 3.726308 4.831183 7.710468 22 C 7.227467 9.482705 4.871052 3.508534 8.311719 23 C 7.153443 9.366591 5.079753 2.595343 8.142438 24 C 6.355180 8.518890 4.247557 3.509598 7.341734 25 C 5.545541 7.728608 2.868428 4.832395 6.662631 26 C 3.999086 4.278795 4.421839 11.311939 4.595375 27 C 4.340435 4.331708 5.189460 11.487210 4.671021 28 C 5.403896 4.864369 6.540569 12.802182 5.484926 29 C 6.097833 5.326249 7.210218 13.886258 6.164193 30 C 5.860641 5.279206 6.682784 13.750857 6.106674 31 C 4.879743 4.774544 5.351870 12.528865 5.371249 32 H 2.099100 2.151197 6.384700 9.623251 1.080763 33 H 3.231713 2.148431 6.122014 12.215525 3.147536 34 H 3.256725 5.002185 1.931738 8.131649 4.376578 35 H 5.106234 6.104057 3.316584 10.931460 6.142620 36 H 6.945871 8.964249 3.347746 7.717861 8.253144 37 H 6.883841 9.091786 4.065615 5.634875 8.100588 38 H 8.045441 10.284867 5.828039 3.490522 9.099703 39 H 6.617938 8.666919 4.887735 3.492493 7.481729 40 H 5.159272 7.226405 2.525047 5.646108 6.246731 41 H 4.131308 4.405798 4.940151 10.686855 4.474432 42 H 7.034254 6.033586 8.284997 14.888981 6.972637 43 H 6.659461 5.958680 7.441172 14.659969 6.880817 44 H 3.261307 3.970241 4.038106 10.877224 4.124472 45 H 2.518951 4.195118 2.735840 9.115290 3.753265 46 H 5.643123 6.905150 3.003351 9.652920 6.639458 47 H 6.654862 7.875035 3.486526 10.575336 7.730847 48 H 6.076626 6.862141 4.185555 11.332834 6.940655 11 12 13 14 15 11 C 0.000000 12 C 2.523188 0.000000 13 C 3.344413 1.553498 0.000000 14 C 4.761131 2.549522 1.564001 0.000000 15 C 5.838381 3.921281 2.560073 1.535491 0.000000 16 C 5.442013 2.967668 2.521356 1.506416 2.487663 17 C 7.218943 4.773987 4.810527 3.917135 4.684693 18 C 6.664578 4.354418 4.256923 3.669092 4.360393 19 C 10.323701 8.892610 8.891135 8.910295 9.277862 20 C 7.366974 5.318023 5.262240 4.931772 5.495880 21 C 8.335465 6.337652 6.492686 6.137837 6.787902 22 C 9.205609 7.409595 7.555032 7.334401 7.903232 23 C 9.208657 7.603672 7.589347 7.528753 7.943234 24 C 8.341257 6.779968 6.571410 6.589719 6.879734 25 C 7.377659 5.594490 5.323621 5.230245 5.568667 26 C 3.218463 2.512292 1.526232 2.538232 3.003892 27 C 3.601176 3.566965 2.532962 3.629659 3.683153 28 C 4.234732 4.701992 3.806432 4.779497 4.686154 29 C 4.541335 5.063899 4.350857 5.134023 5.127259 30 C 4.238116 4.383386 3.849098 4.427799 4.659935 31 C 3.581140 3.108154 2.563108 3.125149 3.625752 32 H 3.131364 4.460479 5.201612 6.634970 7.614791 33 H 1.080511 2.855822 3.535464 4.813852 5.836663 34 H 4.363027 2.651695 1.924507 2.491942 3.080802 35 H 4.876662 2.750974 2.166719 1.092155 2.154629 36 H 8.143260 5.732142 5.869603 4.953889 5.684640 37 H 8.574027 6.486314 6.781352 6.303517 7.067880 38 H 10.033482 8.261937 8.511444 8.263950 8.883851 39 H 8.594438 7.243566 6.916405 7.065101 7.216775 40 H 6.844941 5.128900 4.620573 4.608530 4.789667 41 H 3.903621 3.806288 2.724948 3.871748 3.834286 42 H 5.364900 6.108433 5.433703 6.185790 6.095336 43 H 4.895295 5.066568 4.698368 5.102253 5.372972 44 H 2.736479 1.090430 2.190121 2.809558 4.228092 45 H 3.309645 1.090342 2.180438 2.760536 4.197287 46 H 6.018838 4.219226 2.780590 2.169184 1.091967 47 H 6.795802 4.715838 3.511015 2.171815 1.092397 48 H 5.800823 4.242544 2.824686 2.173871 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226568 1.365980 0.000000 19 C 7.735237 6.613862 5.702547 0.000000 20 C 3.596598 2.537561 1.474756 4.227877 0.000000 21 C 4.717068 3.035019 2.503646 3.719718 1.400144 22 C 5.973035 4.411836 3.775579 2.453537 2.420834 23 C 6.316603 5.202879 4.266995 1.435561 2.792317 24 C 5.538320 4.939144 3.764724 2.454009 2.420865 25 C 4.155634 3.756424 2.486738 3.720442 1.399722 26 C 3.866726 6.243214 5.749472 10.262225 6.751175 27 C 4.882787 7.241934 6.556889 10.503241 7.366858 28 C 6.138513 8.535697 7.910928 11.839479 8.748461 29 C 6.585817 8.991271 8.552317 12.884034 9.541139 30 C 5.873988 8.213241 7.955574 12.697203 9.080906 31 C 4.527455 6.847340 6.598240 11.453891 7.748003 32 H 6.805795 8.009830 7.106960 8.880605 7.184393 33 H 5.698489 7.610557 7.192216 11.230295 8.046723 34 H 2.457668 4.200047 3.180235 7.074560 3.776138 35 H 2.119874 4.266616 4.328815 9.790692 5.699022 36 H 3.489996 1.079772 2.208487 6.610880 2.939611 37 H 4.822975 2.753840 2.729194 4.584939 2.160961 38 H 6.859906 5.077658 4.648937 2.674826 3.403748 39 H 6.179765 5.875495 4.633337 2.675694 3.403860 40 H 3.777949 4.022495 2.686063 4.594046 2.150651 41 H 4.905057 7.145305 6.286113 9.745991 6.909057 42 H 7.651103 10.059143 9.630234 13.902876 10.613126 43 H 6.517300 8.771634 8.654522 13.588327 9.854896 44 H 3.358053 5.096836 4.952250 9.789833 6.060374 45 H 2.577346 3.928389 3.507129 8.031375 4.422293 46 H 2.772263 4.807697 4.204135 8.591980 5.104624 47 H 2.697604 4.501618 4.416847 9.467653 5.611561 48 H 3.440365 5.716885 5.413202 10.250997 6.539456 21 22 23 24 25 21 C 0.000000 22 C 1.385641 0.000000 23 C 2.407675 1.399553 0.000000 24 C 2.788866 2.426233 1.398995 0.000000 25 C 2.414126 2.788926 2.407682 1.386158 0.000000 26 C 8.007060 9.044147 9.000779 7.907772 6.705161 27 C 8.681254 9.584133 9.341789 8.136403 7.060670 28 C 10.064487 10.967557 10.702582 9.477128 8.425690 29 C 10.819611 11.822379 11.684358 10.514421 9.381497 30 C 10.294159 11.397396 11.421885 10.346019 9.123594 31 C 8.937458 10.065050 10.149534 9.124171 7.869435 32 H 7.940384 8.373238 8.098902 7.351920 6.864559 33 H 9.044497 10.001896 10.062928 9.177082 8.130334 34 H 5.094759 5.980947 5.820922 4.711910 3.530356 35 H 6.793196 8.061445 8.386054 7.534948 6.162566 36 H 2.942458 4.261706 5.271937 5.280658 4.280550 37 H 1.084449 2.133594 3.385800 3.873075 3.401692 38 H 2.147086 1.083876 2.157173 3.407902 3.872776 39 H 3.872832 3.408038 2.156654 1.083974 2.147711 40 H 3.395335 3.872467 3.390904 2.142667 1.083557 41 H 8.242148 9.030080 8.655784 7.397698 6.423815 42 H 11.897669 12.889314 12.723351 11.533808 10.422769 43 H 11.021065 12.176478 12.284392 11.254924 9.999775 44 H 6.997486 8.150026 8.470830 7.718787 6.494490 45 H 5.340471 6.428688 6.725197 6.024803 4.851443 46 H 6.463435 7.450396 7.320609 6.160639 4.929261 47 H 6.817106 7.974318 8.116820 7.143958 5.827771 48 H 7.844991 8.947165 8.939228 7.825794 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393713 0.000000 28 C 2.405900 1.385376 0.000000 29 C 2.825037 2.428787 1.385000 0.000000 30 C 2.442961 2.785981 2.380971 1.390408 0.000000 31 C 1.394863 2.378956 2.720699 2.393960 1.384259 32 H 5.566675 5.501221 6.282401 7.051265 7.103333 33 H 3.044679 3.530935 3.906225 3.893442 3.446911 34 H 3.196975 3.608952 4.993404 5.876941 5.635226 35 H 2.758161 4.040044 4.998662 5.055349 4.099098 36 H 7.296850 8.317099 9.605809 10.030968 9.208439 37 H 8.304882 9.119712 10.488462 11.129116 10.479355 38 H 10.015391 10.600126 11.984390 12.809054 12.338369 39 H 8.135430 8.179764 9.467599 10.597767 10.570908 40 H 5.900868 6.141704 7.485051 8.489808 8.322907 41 H 2.145921 1.081646 2.146084 3.402872 3.867520 42 H 3.908014 3.404626 2.147427 1.083165 2.162398 43 H 3.410040 3.868889 3.377553 2.162358 1.083403 44 H 2.750695 3.990054 4.925425 4.984541 4.056514 45 H 3.461238 4.469234 5.690201 6.121211 5.430297 46 H 3.331933 3.678497 4.771152 5.476577 5.248691 47 H 4.010799 4.743942 5.668101 5.991416 5.427075 48 H 2.669172 3.206765 3.957994 4.272306 3.877024 31 32 33 34 35 31 C 0.000000 32 H 6.408991 0.000000 33 H 2.986365 4.162272 0.000000 34 H 4.435171 5.012371 4.928359 0.000000 35 H 2.823419 7.126030 4.723173 3.494097 0.000000 36 H 7.844943 8.822731 8.540302 5.240028 5.211823 37 H 9.100624 8.397478 9.217246 5.624992 6.805735 38 H 10.991460 9.118778 10.834278 7.001554 8.928379 39 H 9.425365 7.401197 9.456096 4.998147 8.072664 40 H 7.126644 6.513849 7.556992 2.755979 5.623788 41 H 3.366959 5.159714 4.110349 3.168879 4.522749 42 H 3.386804 7.810973 4.655536 6.930265 6.062785 43 H 2.135505 7.896466 3.967300 6.556848 4.571678 44 H 2.819830 5.160093 2.700836 3.631825 2.565166 45 H 4.113198 4.601947 3.798707 2.537369 3.068999 46 H 4.258881 7.386354 6.174178 2.652501 3.061247 47 H 4.433804 8.584483 6.759029 3.894392 2.513297 48 H 3.077684 7.835722 5.639288 3.747019 2.473874 36 37 38 39 40 36 H 0.000000 37 H 2.336772 0.000000 38 H 4.727061 2.457925 0.000000 39 H 6.291014 4.957005 4.302713 0.000000 40 H 4.746527 4.297663 4.956324 2.472517 0.000000 41 H 8.221032 8.792150 10.068359 7.338553 5.460209 42 H 11.094947 12.212202 13.880469 11.576452 9.511407 43 H 9.717727 11.122490 13.085648 11.532268 9.240669 44 H 5.987174 7.000326 8.946314 8.243628 6.076658 45 H 4.834145 5.445220 7.240767 6.599857 4.560953 46 H 5.818620 6.901031 8.477556 6.381662 4.041442 47 H 5.393654 7.007925 8.908489 7.554747 5.156492 48 H 6.714720 8.126522 9.937809 8.086970 5.701061 41 42 43 44 45 41 H 0.000000 42 H 4.287698 0.000000 43 H 4.950510 2.518955 0.000000 44 H 4.472572 5.981413 4.536569 0.000000 45 H 4.538441 7.176346 6.086546 1.772175 0.000000 46 H 3.518514 6.436669 6.083196 4.762016 4.409507 47 H 4.913030 6.911170 6.007618 4.909320 4.851631 48 H 3.565046 5.173772 4.575259 4.424929 4.755166 46 47 48 46 H 0.000000 47 H 1.776107 0.000000 48 H 1.774397 1.771308 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320245 0.0729772 0.0655362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4736597914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4312068645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000677 0.000048 -0.000199 Rot= 1.000000 -0.000006 0.000011 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1399 613. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003247 0.000008905 0.000020029 2 9 0.000014061 -0.000015807 0.000001736 3 9 0.000002384 0.000001930 0.000000600 4 8 0.000030287 0.000033196 -0.000045745 5 7 0.000025995 0.000013093 0.000000799 6 7 -0.000025874 -0.000014206 0.000008087 7 7 0.000032450 0.000006260 0.000000976 8 7 -0.000047000 0.000022687 -0.000019801 9 7 -0.000038037 0.000010432 -0.000031579 10 6 0.000000774 0.000007063 -0.000026276 11 6 -0.000046175 -0.000032505 0.000004264 12 6 0.000015657 0.000031598 0.000011293 13 6 -0.000037894 -0.000029901 -0.000004863 14 6 0.000029772 0.000018891 -0.000024399 15 6 -0.000022343 -0.000000403 0.000002608 16 6 0.000047942 -0.000032334 0.000020088 17 6 0.000001222 -0.000024785 0.000002351 18 6 0.000002277 0.000003626 0.000023404 19 6 0.000058955 -0.000007139 0.000041075 20 6 -0.000023455 0.000004289 -0.000018007 21 6 0.000023899 -0.000010953 0.000013438 22 6 -0.000060448 0.000021616 -0.000016043 23 6 0.000018745 -0.000030782 0.000022792 24 6 -0.000025459 0.000004742 -0.000047032 25 6 0.000018266 -0.000001746 0.000008625 26 6 0.000005273 0.000009898 -0.000010810 27 6 0.000007518 -0.000024811 -0.000008658 28 6 -0.000016506 0.000006024 0.000018035 29 6 -0.000002008 0.000009494 0.000003963 30 6 0.000016325 -0.000003543 -0.000011660 31 6 -0.000013746 0.000012532 0.000025734 32 1 0.000008222 0.000001488 0.000005205 33 1 0.000015557 0.000007488 0.000008085 34 1 0.000001831 -0.000031332 0.000032580 35 1 -0.000013430 0.000024943 -0.000010053 36 1 -0.000004389 0.000012190 -0.000012244 37 1 0.000008532 0.000002263 0.000000435 38 1 0.000002549 -0.000001053 0.000001174 39 1 0.000004837 -0.000005944 0.000002823 40 1 0.000005526 0.000004294 -0.000009490 41 1 -0.000013799 0.000000313 0.000004932 42 1 -0.000003842 -0.000003322 0.000000130 43 1 -0.000003027 0.000001060 0.000003893 44 1 -0.000018458 -0.000003601 -0.000011936 45 1 0.000003949 0.000001240 0.000012467 46 1 0.000008203 -0.000005182 0.000007851 47 1 0.000001159 -0.000005368 -0.000002760 48 1 0.000000478 0.000003167 0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060448 RMS 0.000019248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000050315 RMS 0.000010845 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 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 80 174 175 176 177 178 179 DE= 9.02D-08 DEPred=-9.16D-10 R=-9.84D+01 Trust test=-9.84D+01 RLast= 2.70D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 Eigenvalues --- 0.00000 0.00000 0.00004 0.00058 0.00109 Eigenvalues --- 0.00308 0.00366 0.00605 0.00653 0.00794 Eigenvalues --- 0.01145 0.01291 0.01324 0.01475 0.01510 Eigenvalues --- 0.01708 0.01799 0.01884 0.01987 0.02011 Eigenvalues --- 0.02103 0.02110 0.02145 0.02179 0.02182 Eigenvalues --- 0.02216 0.02266 0.02302 0.02431 0.02466 Eigenvalues --- 0.02520 0.02715 0.02956 0.03156 0.03412 Eigenvalues --- 0.03556 0.03737 0.04253 0.04342 0.04583 Eigenvalues --- 0.04714 0.05132 0.05287 0.05581 0.05871 Eigenvalues --- 0.06947 0.07264 0.07848 0.08154 0.09836 Eigenvalues --- 0.10221 0.10585 0.11889 0.12372 0.12671 Eigenvalues --- 0.13362 0.13810 0.14388 0.14746 0.14849 Eigenvalues --- 0.15014 0.15496 0.15662 0.15714 0.15909 Eigenvalues --- 0.16013 0.16812 0.17027 0.17789 0.17937 Eigenvalues --- 0.18610 0.19396 0.20587 0.20938 0.21608 Eigenvalues --- 0.21915 0.22018 0.22286 0.22417 0.22547 Eigenvalues --- 0.23850 0.24409 0.24571 0.24685 0.25417 Eigenvalues --- 0.25913 0.26723 0.26894 0.27762 0.29143 Eigenvalues --- 0.29893 0.30403 0.30906 0.32332 0.33129 Eigenvalues --- 0.33220 0.34116 0.34451 0.34552 0.34709 Eigenvalues --- 0.34916 0.35250 0.35288 0.35396 0.35548 Eigenvalues --- 0.35580 0.35646 0.35729 0.35969 0.36032 Eigenvalues --- 0.37069 0.37247 0.37439 0.38367 0.39049 Eigenvalues --- 0.40089 0.41142 0.41839 0.42459 0.43140 Eigenvalues --- 0.44016 0.44535 0.45201 0.45994 0.46445 Eigenvalues --- 0.46724 0.47729 0.47873 0.48751 0.49756 Eigenvalues --- 0.50658 0.51623 0.51991 0.54979 0.56966 Eigenvalues --- 0.58510 0.68673 1.10372 Eigenvalue 1 is 3.62D-09 Eigenvector: D19 D18 D6 D5 D17 1 -0.27892 -0.27669 -0.26797 -0.25382 -0.23879 D7 D52 D50 D65 D16 1 -0.22350 0.19297 0.16958 0.15516 -0.15513 Eigenvalue 2 is 5.19D-07 Eigenvector: D7 D6 D5 D35 D67 1 0.30101 0.26318 0.25196 -0.18925 -0.18793 D32 D34 D9 D63 D65 1 -0.17839 -0.16431 -0.16389 -0.15772 -0.15375 Eigenvalue 3 is 3.73D-05 Eigenvector: A84 D61 A85 D62 D19 1 0.20200 0.19915 0.17636 0.17308 0.17034 D60 D55 D41 D47 D65 1 0.16978 0.16571 -0.16332 -0.15715 0.15389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-5.66547195D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00527 1.35983 0.01291 -0.37800 0.00000 Iteration 1 RMS(Cart)= 0.00059960 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27606 0.00001 0.00005 -0.00006 -0.00001 3.27605 R2 3.24697 -0.00001 -0.00002 -0.00003 -0.00005 3.24692 R3 2.56050 -0.00002 -0.00004 0.00000 -0.00004 2.56047 R4 2.54047 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65311 0.00002 0.00004 -0.00001 0.00004 2.65314 R6 1.84040 0.00004 0.00007 0.00001 0.00008 1.84049 R7 2.55545 -0.00001 -0.00003 -0.00008 -0.00011 2.55534 R8 2.54077 -0.00002 -0.00005 -0.00001 -0.00006 2.54071 R9 2.73487 0.00000 -0.00001 -0.00007 -0.00008 2.73479 R10 2.49438 0.00002 0.00005 -0.00002 0.00003 2.49441 R11 2.56902 -0.00001 -0.00004 0.00002 -0.00002 2.56900 R12 2.49646 0.00002 0.00007 0.00001 0.00007 2.49653 R13 2.46195 -0.00005 -0.00011 0.00004 -0.00007 2.46187 R14 2.60707 0.00000 0.00002 0.00003 0.00005 2.60712 R15 2.19167 -0.00005 -0.00004 -0.00005 -0.00008 2.19159 R16 2.04235 0.00001 0.00002 0.00000 0.00002 2.04237 R17 2.04187 -0.00001 -0.00003 0.00002 -0.00001 2.04186 R18 2.93569 0.00003 0.00015 0.00001 0.00016 2.93584 R19 2.06061 0.00002 0.00003 -0.00001 0.00002 2.06063 R20 2.06045 0.00001 0.00003 -0.00001 0.00001 2.06046 R21 2.95553 -0.00002 -0.00015 0.00004 -0.00012 2.95542 R22 2.88416 -0.00003 -0.00002 0.00010 0.00008 2.88424 R23 2.90166 0.00001 0.00002 0.00003 0.00005 2.90170 R24 2.84671 0.00001 0.00003 0.00003 0.00006 2.84677 R25 2.06387 0.00003 0.00007 0.00002 0.00008 2.06396 R26 2.06352 0.00001 0.00004 0.00001 0.00005 2.06357 R27 2.06433 0.00000 0.00000 0.00000 -0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 -0.00001 -0.00001 -0.00002 -0.00002 2.58131 R30 2.04047 -0.00001 -0.00003 -0.00002 -0.00005 2.04043 R31 2.78688 -0.00002 -0.00007 0.00003 -0.00004 2.78685 R32 2.71282 0.00002 0.00003 0.00000 0.00003 2.71285 R33 2.64589 0.00000 0.00001 0.00002 0.00003 2.64592 R34 2.64509 0.00001 0.00003 0.00007 0.00010 2.64519 R35 2.61848 -0.00003 -0.00008 0.00000 -0.00008 2.61840 R36 2.04931 -0.00001 -0.00001 0.00001 0.00000 2.04931 R37 2.64477 0.00003 0.00007 0.00001 0.00008 2.64485 R38 2.04823 0.00000 0.00001 0.00000 0.00000 2.04823 R39 2.64372 0.00004 0.00008 0.00004 0.00011 2.64383 R40 2.61946 -0.00001 -0.00002 0.00000 -0.00002 2.61944 R41 2.04841 0.00000 0.00002 0.00001 0.00002 2.04844 R42 2.04763 0.00001 0.00002 0.00000 0.00003 2.04765 R43 2.63374 -0.00002 -0.00002 0.00000 -0.00002 2.63372 R44 2.63591 -0.00002 -0.00003 0.00001 -0.00003 2.63588 R45 2.61798 -0.00001 -0.00003 0.00000 -0.00003 2.61795 R46 2.04401 -0.00001 -0.00003 -0.00002 -0.00005 2.04397 R47 2.61727 0.00000 0.00000 0.00003 0.00004 2.61731 R48 2.62749 -0.00001 -0.00003 -0.00001 -0.00003 2.62746 R49 2.04688 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61587 0.00000 0.00001 0.00001 0.00002 2.61589 R51 2.04734 0.00000 0.00000 0.00001 0.00001 2.04734 A1 1.56316 0.00000 -0.00001 0.00004 0.00003 1.56319 A2 1.86162 0.00003 0.00006 -0.00009 -0.00003 1.86159 A3 1.91277 0.00001 0.00003 0.00004 0.00007 1.91284 A4 2.11202 -0.00001 -0.00007 0.00002 -0.00005 2.11197 A5 2.25650 0.00000 0.00001 -0.00004 -0.00003 2.25647 A6 1.78809 -0.00001 -0.00002 -0.00001 -0.00003 1.78806 A7 1.78564 -0.00001 -0.00002 -0.00002 -0.00004 1.78560 A8 1.95789 0.00001 0.00004 0.00000 0.00004 1.95793 A9 2.00927 0.00000 0.00002 0.00000 0.00002 2.00929 A10 2.12267 0.00000 -0.00002 -0.00001 -0.00003 2.12264 A11 2.15123 0.00000 0.00000 0.00001 0.00000 2.15124 A12 1.92899 0.00000 0.00000 -0.00002 -0.00002 1.92896 A13 2.14420 0.00001 0.00013 0.00001 0.00014 2.14435 A14 2.20997 -0.00001 -0.00013 0.00001 -0.00012 2.20985 A15 1.95467 -0.00002 -0.00009 0.00004 -0.00004 1.95463 A16 1.90138 0.00002 0.00015 0.00000 0.00015 1.90153 A17 1.85950 0.00000 -0.00003 0.00006 0.00003 1.85953 A18 1.93103 -0.00001 -0.00012 -0.00006 -0.00019 1.93085 A19 1.91781 0.00001 0.00004 0.00001 0.00005 1.91785 A20 1.89732 0.00000 0.00006 -0.00005 0.00001 1.89734 A21 1.91403 0.00000 -0.00003 -0.00009 -0.00013 1.91391 A22 1.92925 0.00002 0.00016 0.00006 0.00022 1.92947 A23 1.86928 -0.00001 -0.00004 0.00001 -0.00003 1.86924 A24 1.91518 0.00000 0.00008 0.00000 0.00008 1.91526 A25 1.90800 0.00000 -0.00006 -0.00003 -0.00008 1.90792 A26 1.92752 -0.00001 -0.00012 0.00005 -0.00007 1.92745 A27 1.94377 0.00000 0.00005 0.00001 0.00006 1.94383 A28 1.92670 0.00001 0.00001 0.00001 0.00002 1.92672 A29 1.88498 -0.00001 -0.00009 -0.00006 -0.00014 1.88484 A30 1.91508 -0.00002 -0.00015 -0.00001 -0.00016 1.91492 A31 1.90239 0.00001 0.00008 0.00008 0.00016 1.90255 A32 1.88974 0.00000 0.00010 -0.00003 0.00007 1.88980 A33 1.92250 -0.00001 -0.00008 -0.00006 -0.00014 1.92236 A34 1.92568 0.00001 0.00008 0.00007 0.00015 1.92583 A35 1.92864 0.00000 0.00000 -0.00001 -0.00001 1.92864 A36 1.89892 0.00000 -0.00004 -0.00001 -0.00005 1.89887 A37 1.89637 0.00000 0.00000 -0.00002 -0.00003 1.89635 A38 1.89099 0.00000 0.00004 0.00003 0.00007 1.89106 A39 1.98468 -0.00001 -0.00001 -0.00003 -0.00004 1.98465 A40 2.14564 -0.00001 0.00003 0.00005 0.00008 2.14572 A41 2.15277 0.00001 -0.00002 -0.00003 -0.00005 2.15273 A42 1.92597 -0.00001 0.00001 -0.00001 -0.00001 1.92596 A43 2.11022 -0.00001 -0.00014 -0.00002 -0.00016 2.11006 A44 2.24676 0.00002 0.00014 0.00003 0.00017 2.24694 A45 1.99296 0.00000 -0.00003 0.00000 -0.00003 1.99293 A46 2.08175 -0.00001 -0.00002 -0.00005 -0.00007 2.08167 A47 2.20842 0.00001 0.00005 0.00006 0.00010 2.20853 A48 2.11353 -0.00001 -0.00005 0.00000 -0.00005 2.11348 A49 2.09034 0.00001 0.00008 0.00002 0.00011 2.09045 A50 2.07931 0.00000 -0.00004 -0.00002 -0.00006 2.07925 A51 2.10632 0.00001 0.00006 0.00001 0.00007 2.10639 A52 2.10008 0.00000 -0.00002 0.00001 -0.00001 2.10008 A53 2.07663 -0.00001 -0.00005 -0.00002 -0.00007 2.07657 A54 2.08812 0.00000 0.00001 0.00002 0.00003 2.08814 A55 2.09952 0.00000 0.00002 0.00000 0.00002 2.09954 A56 2.09551 0.00000 -0.00003 -0.00002 -0.00005 2.09546 A57 2.09185 0.00001 0.00003 0.00008 0.00011 2.09195 A58 2.09319 0.00001 0.00005 -0.00006 -0.00001 2.09318 A59 2.09815 -0.00002 -0.00008 -0.00002 -0.00010 2.09805 A60 2.08818 0.00001 0.00005 0.00001 0.00007 2.08825 A61 2.09535 -0.00001 -0.00009 -0.00001 -0.00010 2.09525 A62 2.09966 0.00000 0.00003 0.00000 0.00003 2.09969 A63 2.10625 0.00000 -0.00001 0.00000 -0.00002 2.10623 A64 2.08502 0.00000 0.00003 0.00002 0.00004 2.08506 A65 2.09190 0.00000 -0.00002 -0.00001 -0.00003 2.09187 A66 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09899 A67 2.13992 -0.00003 -0.00007 0.00001 -0.00006 2.13986 A68 2.04383 0.00002 0.00007 0.00000 0.00007 2.04390 A69 2.09315 -0.00001 -0.00006 0.00000 -0.00006 2.09309 A70 2.08869 0.00000 -0.00007 -0.00005 -0.00012 2.08857 A71 2.10133 0.00002 0.00013 0.00005 0.00018 2.10151 A72 2.06929 0.00000 -0.00001 0.00002 0.00002 2.06930 A73 2.07598 0.00000 -0.00002 -0.00002 -0.00004 2.07594 A74 2.13792 0.00001 0.00003 -0.00001 0.00003 2.13794 A75 2.06226 0.00000 0.00000 0.00000 0.00001 2.06227 A76 2.10203 0.00000 -0.00001 -0.00001 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00001 2.11890 A78 2.08153 0.00000 -0.00001 -0.00001 -0.00001 2.08152 A79 2.11849 0.00001 0.00003 0.00002 0.00005 2.11854 A80 2.08317 0.00000 -0.00003 -0.00001 -0.00004 2.08313 A81 2.08396 -0.00001 -0.00002 0.00003 0.00001 2.08397 A82 2.05149 0.00002 0.00005 -0.00003 0.00002 2.05151 A83 2.14768 -0.00001 -0.00003 0.00000 -0.00003 2.14765 A84 3.14124 0.00000 -0.00005 0.00010 0.00006 3.14129 A85 3.14210 0.00001 0.00015 0.00004 0.00019 3.14229 D1 0.00027 -0.00001 -0.00015 -0.00004 -0.00019 0.00008 D2 3.12807 -0.00001 -0.00020 -0.00012 -0.00032 3.12776 D3 0.00796 0.00001 0.00017 0.00000 0.00016 0.00813 D4 -3.11255 0.00000 -0.00015 0.00009 -0.00006 -3.11261 D5 1.25584 0.00001 0.00050 -0.00007 0.00043 1.25627 D6 -0.85802 0.00000 0.00032 -0.00005 0.00027 -0.85774 D7 -2.95869 0.00000 0.00039 -0.00014 0.00025 -2.95844 D8 0.00532 0.00000 -0.00002 0.00008 0.00006 0.00538 D9 3.08658 -0.00001 -0.00041 0.00033 -0.00008 3.08650 D10 -0.00647 0.00000 0.00001 0.00001 0.00002 -0.00645 D11 -3.14123 0.00000 0.00012 0.00001 0.00013 -3.14111 D12 -3.08123 0.00001 0.00045 -0.00028 0.00017 -3.08106 D13 0.06719 0.00001 0.00056 -0.00027 0.00028 0.06747 D14 -1.58733 0.00000 0.00004 -0.00006 -0.00002 -1.58734 D15 2.55399 0.00001 0.00015 -0.00001 0.00014 2.55413 D16 0.51005 0.00000 0.00002 0.00002 0.00003 0.51008 D17 1.48080 -0.00001 -0.00044 0.00026 -0.00018 1.48061 D18 -0.66108 0.00001 -0.00033 0.00031 -0.00002 -0.66110 D19 -2.70501 0.00000 -0.00046 0.00033 -0.00013 -2.70514 D20 -0.00266 0.00000 0.00002 -0.00014 -0.00012 -0.00278 D21 3.13213 0.00000 -0.00010 -0.00003 -0.00013 3.13200 D22 -0.00104 0.00000 -0.00001 0.00014 0.00013 -0.00091 D23 -3.13570 0.00000 0.00011 0.00003 0.00014 -3.13555 D24 0.00445 0.00000 0.00000 -0.00008 -0.00008 0.00437 D25 3.13890 0.00000 -0.00011 -0.00009 -0.00020 3.13870 D26 -0.00844 0.00000 0.00008 0.00007 0.00015 -0.00828 D27 -3.13618 0.00000 0.00013 0.00016 0.00028 -3.13590 D28 0.01498 0.00000 0.00006 -0.00008 -0.00002 0.01496 D29 -3.13666 0.00000 0.00004 -0.00019 -0.00015 -3.13681 D30 0.94821 -0.00001 -0.00018 0.00023 0.00006 0.94827 D31 3.07053 0.00001 0.00005 0.00025 0.00030 3.07083 D32 -1.09632 0.00000 -0.00008 0.00029 0.00022 -1.09611 D33 3.07316 -0.00001 -0.00014 0.00022 0.00009 3.07325 D34 -1.08771 0.00002 0.00009 0.00024 0.00033 -1.08738 D35 1.02863 0.00000 -0.00004 0.00028 0.00025 1.02887 D36 -1.11482 -0.00001 -0.00011 0.00013 0.00002 -1.11480 D37 1.00750 0.00002 0.00012 0.00015 0.00026 1.00776 D38 3.12384 0.00000 -0.00001 0.00019 0.00018 3.12401 D39 -1.04058 0.00002 0.00036 -0.00001 0.00035 -1.04023 D40 1.09132 0.00001 0.00022 -0.00001 0.00021 1.09153 D41 -3.12890 0.00001 0.00029 -0.00007 0.00021 -3.12868 D42 3.12943 0.00000 0.00025 0.00007 0.00032 3.12975 D43 -1.02185 -0.00001 0.00010 0.00007 0.00017 -1.02168 D44 1.04112 0.00000 0.00017 0.00000 0.00018 1.04129 D45 1.02488 0.00001 0.00034 0.00007 0.00041 1.02529 D46 -3.12640 0.00000 0.00020 0.00007 0.00026 -3.12613 D47 -1.06343 0.00001 0.00027 0.00000 0.00027 -1.06316 D48 -0.03031 0.00001 0.00058 -0.00009 0.00049 -0.02981 D49 -3.13935 0.00001 0.00048 0.00002 0.00051 -3.13885 D50 2.04227 0.00000 0.00049 -0.00021 0.00028 2.04255 D51 -1.06678 0.00000 0.00039 -0.00010 0.00029 -1.06648 D52 -2.13208 0.00000 0.00047 -0.00019 0.00028 -2.13180 D53 1.04206 0.00000 0.00038 -0.00008 0.00029 1.04236 D54 1.00585 0.00001 0.00029 -0.00018 0.00011 1.00596 D55 3.10264 0.00000 0.00024 -0.00019 0.00005 3.10270 D56 -1.08967 0.00001 0.00034 -0.00011 0.00023 -1.08944 D57 -1.13275 0.00000 0.00035 -0.00020 0.00015 -1.13260 D58 0.96404 0.00000 0.00030 -0.00020 0.00010 0.96414 D59 3.05491 0.00000 0.00039 -0.00012 0.00027 3.05518 D60 3.08381 0.00000 0.00027 -0.00020 0.00007 3.08388 D61 -1.10258 0.00000 0.00022 -0.00020 0.00002 -1.10257 D62 0.98829 0.00000 0.00032 -0.00012 0.00019 0.98848 D63 2.36915 0.00000 -0.00013 -0.00001 -0.00014 2.36901 D64 -0.78755 0.00000 -0.00019 -0.00010 -0.00029 -0.78784 D65 -1.76534 0.00000 -0.00016 0.00001 -0.00016 -1.76549 D66 1.36115 0.00000 -0.00022 -0.00008 -0.00030 1.36085 D67 0.30910 0.00000 -0.00009 0.00007 -0.00002 0.30908 D68 -2.84760 0.00000 -0.00015 -0.00002 -0.00017 -2.84777 D69 -0.01448 -0.00001 -0.00016 0.00005 -0.00012 -0.01459 D70 3.13802 -0.00001 -0.00014 0.00016 0.00002 3.13804 D71 3.10392 0.00000 0.00018 -0.00006 0.00013 3.10405 D72 -0.02676 0.00000 0.00021 0.00006 0.00027 -0.02650 D73 2.83182 0.00000 0.00037 0.00019 0.00055 2.83237 D74 -0.30790 0.00000 0.00050 0.00010 0.00059 -0.30731 D75 -0.32118 0.00000 0.00034 0.00006 0.00041 -0.32077 D76 2.82229 0.00000 0.00047 -0.00003 0.00045 2.82274 D77 3.13201 0.00000 0.00007 -0.00007 0.00000 3.13201 D78 -0.02831 0.00000 -0.00004 -0.00004 -0.00008 -0.02839 D79 -0.01144 0.00000 -0.00005 0.00002 -0.00004 -0.01148 D80 3.11141 0.00000 -0.00017 0.00005 -0.00012 3.11130 D81 -3.13569 0.00000 -0.00003 0.00009 0.00006 -3.13563 D82 -0.00040 0.00000 0.00004 -0.00002 0.00002 -0.00037 D83 0.00774 0.00000 0.00009 0.00000 0.00010 0.00784 D84 -3.14015 0.00000 0.00017 -0.00011 0.00006 -3.14009 D85 0.00725 0.00000 0.00003 -0.00001 0.00002 0.00727 D86 3.13924 0.00000 -0.00011 -0.00003 -0.00014 3.13910 D87 -3.11586 0.00000 0.00014 -0.00004 0.00010 -3.11576 D88 0.01613 0.00000 0.00001 -0.00006 -0.00006 0.01607 D89 3.13872 -0.00001 -0.00035 -0.00004 -0.00039 3.13833 D90 0.00074 0.00000 -0.00005 -0.00003 -0.00007 0.00067 D91 0.00671 0.00000 -0.00021 -0.00002 -0.00023 0.00648 D92 -3.13127 0.00000 0.00009 0.00000 0.00009 -3.13119 D93 3.14082 0.00001 0.00039 0.00006 0.00045 3.14127 D94 0.00236 0.00001 0.00024 0.00006 0.00030 0.00266 D95 -0.00439 0.00000 0.00009 0.00005 0.00014 -0.00425 D96 3.14034 0.00000 -0.00006 0.00005 -0.00001 3.14032 D97 0.00009 0.00000 -0.00011 -0.00004 -0.00015 -0.00006 D98 -3.13519 -0.00001 -0.00018 0.00008 -0.00011 -3.13530 D99 3.13854 0.00000 0.00004 -0.00004 0.00000 3.13854 D100 0.00327 0.00000 -0.00003 0.00007 0.00004 0.00331 D101 -3.10949 0.00001 0.00019 0.00013 0.00032 -3.10917 D102 0.02664 0.00000 0.00005 0.00006 0.00012 0.02675 D103 0.00130 0.00001 0.00028 0.00002 0.00031 0.00161 D104 3.13743 0.00000 0.00014 -0.00004 0.00010 3.13753 D105 -0.02247 -0.00001 -0.00023 -0.00004 -0.00027 -0.02274 D106 3.10828 0.00000 -0.00009 -0.00001 -0.00011 3.10817 D107 -3.13248 -0.00001 -0.00032 0.00007 -0.00025 -3.13273 D108 -0.00173 0.00000 -0.00019 0.00010 -0.00009 -0.00182 D109 3.13962 0.00000 -0.00018 -0.00011 -0.00028 3.13933 D110 -0.00002 0.00000 -0.00020 -0.00010 -0.00030 -0.00032 D111 0.00353 0.00000 -0.00003 -0.00004 -0.00007 0.00346 D112 -3.13611 0.00000 -0.00006 -0.00003 -0.00009 -3.13620 D113 -3.14055 0.00000 -0.00002 0.00006 0.00004 -3.14051 D114 0.00017 0.00000 0.00014 0.00011 0.00024 0.00041 D115 -0.00092 0.00000 0.00000 0.00006 0.00006 -0.00086 D116 3.13980 0.00000 0.00016 0.00010 0.00026 3.14006 D117 0.00052 0.00000 0.00010 0.00006 0.00016 0.00068 D118 3.14105 0.00000 0.00013 -0.00002 0.00011 3.14116 D119 -3.14019 0.00000 -0.00006 0.00002 -0.00004 -3.14023 D120 0.00034 0.00000 -0.00003 -0.00006 -0.00009 0.00025 D121 3.13177 0.00000 0.00012 -0.00011 0.00001 3.13178 D122 0.00082 0.00000 0.00000 -0.00014 -0.00015 0.00068 D123 -0.00878 0.00000 0.00009 -0.00003 0.00006 -0.00872 D124 -3.13973 0.00000 -0.00003 -0.00006 -0.00010 -3.13982 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002701 0.000006 NO RMS Displacement 0.000600 0.000004 NO Predicted change in Energy=-9.043984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992473 7.929670 6.676728 2 9 0 -2.010184 10.811843 2.836064 3 9 0 2.407111 9.473229 -0.004435 4 8 0 1.072885 8.393511 4.466479 5 7 0 1.119664 11.166336 5.085199 6 7 0 2.149172 10.903029 5.921438 7 7 0 2.708807 12.540919 4.465975 8 7 0 -0.511071 7.359192 6.486302 9 7 0 3.787578 4.281073 11.980298 10 6 0 3.073092 11.751900 5.511378 11 6 0 1.473700 12.138057 4.226097 12 6 0 -0.103948 10.395790 5.143469 13 6 0 -0.064751 9.168876 4.191231 14 6 0 -1.365145 8.318885 4.371230 15 6 0 -1.373226 7.103015 3.433465 16 6 0 -1.498645 7.859806 5.799799 17 6 0 -2.208891 7.238573 8.040759 18 6 0 -0.890685 7.009340 7.765707 19 6 0 2.996609 4.744406 11.269887 20 6 0 0.109824 6.431287 8.682048 21 6 0 -0.108046 6.401442 10.064830 22 6 0 0.832735 5.846072 10.917105 23 6 0 2.016903 5.317311 10.390773 24 6 0 2.250444 5.349730 9.011728 25 6 0 1.300312 5.903941 8.168222 26 6 0 0.060173 9.652857 2.749128 27 6 0 1.185276 9.327081 1.993866 28 6 0 1.309346 9.802159 0.698441 29 6 0 0.347914 10.602667 0.104210 30 6 0 -0.780215 10.933932 0.846353 31 6 0 -0.902494 10.458139 2.140522 32 1 0 4.041969 11.808167 5.986964 33 1 0 0.809360 12.516157 3.462434 34 1 0 0.910167 7.951813 5.319116 35 1 0 -2.220132 8.956098 4.134888 36 1 0 -2.757197 7.025486 8.946193 37 1 0 -1.010760 6.829831 10.486275 38 1 0 0.658572 5.828414 11.986753 39 1 0 3.169010 4.940520 8.606998 40 1 0 1.475118 5.925519 7.099063 41 1 0 1.959539 8.707967 2.426438 42 1 0 0.479763 10.956882 -0.910873 43 1 0 -1.564337 11.557068 0.433283 44 1 0 -0.944006 11.046152 4.897727 45 1 0 -0.211118 10.060930 6.175575 46 1 0 -0.492940 6.482693 3.614419 47 1 0 -2.268892 6.500407 3.600707 48 1 0 -1.365250 7.424835 2.389699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901277 0.000000 3 F 8.727888 5.419669 0.000000 4 O 4.650536 4.244043 4.789053 0.000000 5 N 5.469794 3.870429 5.516204 2.841401 0.000000 6 N 5.987307 5.179584 6.101380 3.094023 1.352225 7 N 7.658698 5.283483 5.430130 4.458390 2.190501 8 N 2.553246 5.243318 7.423921 2.767384 4.372269 9 N 9.349289 12.644446 13.133849 8.985498 10.102821 10 C 7.263509 5.820714 6.005003 4.046161 2.083361 11 C 6.607785 3.978503 5.086253 3.773601 1.344485 12 C 4.095878 3.021747 5.801504 2.419168 1.447191 13 C 4.035453 2.884533 4.879175 1.403983 2.488346 14 C 2.848685 2.997941 5.891423 2.441030 3.846037 15 C 3.718074 3.810250 5.632762 2.952280 5.045126 16 C 1.733611 4.214252 7.179638 2.945395 4.277772 17 C 1.718195 6.316375 9.540771 4.987927 5.936492 18 C 2.539762 6.325637 8.793254 4.081230 5.339218 19 C 8.192198 11.533045 12.240082 7.956320 9.111228 20 C 3.986314 7.606525 9.486091 4.748560 6.031400 21 C 4.704746 8.678988 10.823678 6.058422 7.000587 22 C 6.079013 9.901732 11.615290 6.939574 7.899283 23 C 6.761094 10.172558 11.201976 6.741768 7.947657 24 C 6.292574 9.280434 9.915593 5.595582 7.108389 25 C 4.975553 7.967358 8.986498 4.466831 6.101677 26 C 5.264415 2.374275 3.622498 2.358143 2.978316 27 C 6.429272 3.622814 2.346795 2.645373 3.597708 28 C 7.599459 4.075312 1.344365 4.029679 4.597891 29 C 7.842263 3.614887 2.351112 4.943212 5.071841 30 C 6.921918 2.342366 3.607844 4.795105 4.650953 31 C 5.598065 1.354940 4.065018 3.684411 3.641673 32 H 8.062375 6.895607 6.634875 4.773595 3.124899 33 H 6.769157 3.353633 4.881742 4.251324 2.133464 34 H 4.132094 4.782653 5.735482 0.973943 3.229824 35 H 2.847985 2.274821 6.229991 3.357144 4.116124 36 H 2.454256 7.226909 10.619570 6.050525 6.861775 37 H 4.432774 8.682224 11.345678 6.559315 7.246765 38 H 6.778036 10.756019 12.654274 7.956500 8.737131 39 H 7.115113 9.726262 9.761287 5.784530 7.440677 40 H 4.914708 7.361838 7.994657 3.630878 5.625670 41 H 6.572148 4.511406 2.587487 2.246510 3.717254 42 H 8.876493 4.501156 2.595675 5.986533 6.033757 43 H 7.360585 2.554897 4.506260 5.764521 5.384873 44 H 4.132012 2.332829 6.142904 3.360109 2.075651 45 H 3.539684 3.866891 6.737436 2.711081 2.044950 46 H 4.209412 4.652892 5.518125 2.613243 5.167223 47 H 3.468179 4.386352 6.610577 3.937115 5.954571 48 H 4.613170 3.476636 4.915129 3.346020 5.238258 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.467073 6.426479 0.000000 9 N 9.123840 11.218461 7.624774 0.000000 10 C 1.319985 1.359457 5.752616 9.908112 0.000000 11 C 2.203574 1.321109 5.646715 11.278912 2.087850 12 C 2.437022 3.601689 3.345128 9.963733 3.473899 13 C 3.301872 4.374790 2.956604 9.969986 4.273272 14 C 4.629402 5.867847 2.474668 10.037549 5.725685 15 C 5.747817 6.877490 3.182570 10.375240 6.760147 16 C 4.752112 6.433861 1.302768 8.885384 6.011020 17 C 6.075563 8.067076 2.305098 7.760439 7.393729 18 C 5.272843 7.378547 1.379630 6.862388 6.579165 19 C 8.200773 10.351892 6.482562 1.159738 9.070350 20 C 5.637054 7.864959 2.463294 5.387741 6.866078 21 C 6.521274 8.773542 3.726336 4.831239 7.712391 22 C 7.229281 9.484604 4.871074 3.508660 8.313837 23 C 7.154907 9.368163 5.079845 2.595317 8.144198 24 C 6.356042 8.519810 4.247549 3.509589 7.342818 25 C 5.546122 7.729164 2.868400 4.832402 6.663347 26 C 3.998800 4.278286 4.421956 11.312123 4.594963 27 C 4.340337 4.331422 5.189621 11.487515 4.670811 28 C 5.403417 4.863497 6.540744 12.802512 5.484218 29 C 6.097121 5.325000 7.210346 13.886515 6.163180 30 C 5.859927 5.278005 6.682831 13.750999 6.105694 31 C 4.879130 4.773593 5.351868 12.528930 5.370453 32 H 2.099107 2.151199 6.385365 9.625067 1.080773 33 H 3.231714 2.148396 6.122222 12.216398 3.147497 34 H 3.256931 5.002285 1.932211 8.131738 4.376742 35 H 5.106184 6.103687 3.316647 10.931555 6.142430 36 H 6.946721 8.964907 3.347761 7.718269 8.254042 37 H 6.885771 9.093719 4.065673 5.634919 8.102729 38 H 8.047462 10.287045 5.828062 3.490699 9.102092 39 H 6.618445 8.667522 4.887773 3.492370 7.482444 40 H 5.159143 7.226249 2.525043 5.646072 6.246678 41 H 4.131499 4.405977 4.940203 10.687158 4.474637 42 H 7.033513 6.032271 8.285127 14.889270 6.971564 43 H 6.658661 5.957375 7.441141 14.660036 6.879735 44 H 3.261322 3.970363 4.037905 10.877361 4.124527 45 H 2.518865 4.195121 2.736040 9.115433 3.753208 46 H 5.642912 6.904957 3.002714 9.651833 6.639245 47 H 6.654935 7.874895 3.486274 10.574678 7.730823 48 H 6.076362 6.861718 4.185223 11.332011 6.940263 11 12 13 14 15 11 C 0.000000 12 C 2.523101 0.000000 13 C 3.344261 1.553580 0.000000 14 C 4.760901 2.549609 1.563940 0.000000 15 C 5.838227 3.921422 2.560097 1.535516 0.000000 16 C 5.441949 2.967687 2.521350 1.506448 2.487569 17 C 7.219284 4.774212 4.810641 3.917196 4.684429 18 C 6.665050 4.354668 4.257069 3.669127 4.360039 19 C 10.324742 8.892952 8.891300 8.910290 9.277284 20 C 7.367691 5.318320 5.262347 4.931704 5.495296 21 C 8.336755 6.338347 6.493053 6.137913 6.787333 22 C 9.207035 7.410276 7.555388 7.334437 7.902598 23 C 9.209825 7.604154 7.589608 7.528784 7.942660 24 C 8.341881 6.780067 6.571392 6.589581 6.879100 25 C 7.377982 5.594443 5.323500 5.230083 5.568080 26 C 3.218030 2.512321 1.526272 2.538154 3.004104 27 C 3.601059 3.567104 2.532984 3.629458 3.683048 28 C 4.234122 4.701922 3.806412 4.779370 4.686355 29 C 4.540349 5.063705 4.350838 5.133974 5.127750 30 C 4.237065 4.383165 3.849093 4.427795 4.660550 31 C 3.580230 3.107933 2.563088 3.125141 3.626312 32 H 3.131371 4.460372 5.201506 6.634950 7.614667 33 H 1.080503 2.855864 3.535464 4.813675 5.836662 34 H 4.363130 2.651850 1.924534 2.492042 3.080588 35 H 4.876226 2.751033 2.166591 1.092200 2.154799 36 H 8.143597 5.732311 5.869672 4.953885 5.684326 37 H 8.575525 6.487215 6.781861 6.303701 7.067400 38 H 10.035129 8.262742 8.511876 8.264022 8.883217 39 H 8.594819 7.243498 6.916300 7.064959 7.216214 40 H 6.844674 5.128462 4.620178 4.608293 4.789172 41 H 3.903886 3.806439 2.724827 3.871320 3.833705 42 H 5.363911 6.108240 5.433685 6.185735 6.095829 43 H 4.894145 5.066276 4.698340 5.102248 5.373658 44 H 2.736539 1.090439 2.190067 2.809366 4.228075 45 H 3.309612 1.090349 2.180551 2.760826 4.197490 46 H 6.018718 4.219199 2.780582 2.169126 1.091993 47 H 6.795676 4.716048 3.511080 2.171941 1.092394 48 H 5.800556 4.242724 2.824623 2.173889 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431518 0.000000 18 C 2.226590 1.365968 0.000000 19 C 7.735302 6.614028 5.702654 0.000000 20 C 3.596553 2.537598 1.474735 4.228003 0.000000 21 C 4.717106 3.034996 2.503604 3.719787 1.400160 22 C 5.973047 4.411793 3.775537 2.453665 2.420860 23 C 6.316677 5.202994 4.267084 1.435578 2.792425 24 C 5.538288 4.939248 3.764779 2.454070 2.420890 25 C 4.155598 3.756594 2.486844 3.720520 1.399775 26 C 3.866723 6.243299 5.749642 10.262499 6.751335 27 C 4.882771 7.242041 6.557110 10.503637 7.367088 28 C 6.138518 8.535783 7.911145 11.839898 8.748691 29 C 6.585803 8.991284 8.552465 12.884376 9.541299 30 C 5.873927 8.213177 7.955632 12.697428 9.080974 31 C 4.527365 6.847267 6.598262 11.454040 7.748024 32 H 6.806100 8.010775 7.108006 8.882497 7.185824 33 H 5.698400 7.610768 7.192589 11.231228 8.047319 34 H 2.458027 4.200544 3.180743 7.074770 3.776487 35 H 2.119983 4.266831 4.328989 9.790860 5.699125 36 H 3.489962 1.079748 2.208546 6.611290 2.939839 37 H 4.823064 2.753750 2.729127 4.584981 2.160968 38 H 6.859923 5.077574 4.648872 2.674955 3.403771 39 H 6.179774 5.875670 4.633456 2.675661 3.403915 40 H 3.777939 4.022788 2.686281 4.594098 2.150737 41 H 4.904893 7.145315 6.286247 9.746380 6.909223 42 H 7.651085 10.059145 9.630382 13.903247 10.613293 43 H 6.517174 8.771462 8.654484 13.588472 9.854875 44 H 3.357701 5.096689 4.952172 9.790039 6.060414 45 H 2.577573 3.928831 3.507497 8.031622 4.422637 46 H 2.771962 4.807113 4.203421 8.590971 5.103609 47 H 2.697638 4.501394 4.416524 9.467067 5.610979 48 H 3.440317 5.716722 5.412884 10.250281 6.538856 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407694 1.399596 0.000000 24 C 2.788834 2.426255 1.399055 0.000000 25 C 2.414146 2.788967 2.407772 1.386147 0.000000 26 C 8.007466 9.044575 9.001139 7.907867 6.705140 27 C 8.681734 9.584670 9.342264 8.136602 7.060722 28 C 10.064945 10.968084 10.703073 9.477369 8.425782 29 C 10.819988 11.822815 11.684771 10.514601 9.381544 30 C 10.294445 11.397718 11.422182 10.346088 9.123550 31 C 8.937706 10.065316 10.149760 9.124161 7.869322 32 H 7.942562 8.375682 8.100965 7.353242 6.865453 33 H 9.045607 10.003134 10.063966 9.177638 8.130613 34 H 5.095313 5.981440 5.821268 4.711959 3.530353 35 H 6.793482 8.061683 8.386259 7.534952 6.162546 36 H 2.942580 4.261822 5.272258 5.280996 4.280944 37 H 1.084447 2.133511 3.385791 3.873039 3.401719 38 H 2.147056 1.083877 2.157184 3.407927 3.872817 39 H 3.872811 3.408049 2.156658 1.083985 2.147729 40 H 3.395392 3.872521 3.390988 2.142651 1.083570 41 H 8.242573 9.030590 8.656238 7.397866 6.423802 42 H 11.898051 12.889765 12.723787 11.534014 10.422835 43 H 11.021251 12.176698 12.284602 11.254924 9.999667 44 H 6.997937 8.150494 8.471137 7.718726 6.494261 45 H 5.341235 6.429368 6.725615 6.024820 4.851352 46 H 6.462395 7.449290 7.319590 6.159602 4.928268 47 H 6.816446 7.973577 8.116203 7.143361 5.827279 48 H 7.844459 8.946524 8.938557 7.824997 6.542910 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405834 1.385358 0.000000 29 C 2.824982 2.428805 1.385018 0.000000 30 C 2.442939 2.786020 2.380977 1.390391 0.000000 31 C 1.394849 2.378988 2.720688 2.393946 1.384271 32 H 5.566296 5.501028 6.281702 7.050253 7.102367 33 H 3.044433 3.531035 3.905820 3.892563 3.445876 34 H 3.197012 3.608925 4.993372 5.876938 5.635249 35 H 2.757824 4.039604 4.998219 5.054939 4.098737 36 H 7.296867 8.317168 9.605836 10.030882 9.208247 37 H 8.305410 9.120299 10.489009 11.129581 10.479737 38 H 10.015896 10.600749 11.984996 12.809560 12.338757 39 H 8.135456 8.179892 9.467795 10.597919 10.570949 40 H 5.900598 6.141471 7.484903 8.489656 8.322686 41 H 2.145819 1.081621 2.146154 3.402935 3.867536 42 H 3.907958 3.404631 2.147437 1.083165 2.162386 43 H 3.410013 3.868932 3.377583 2.162377 1.083408 44 H 2.750659 3.990170 4.925355 4.984330 4.056236 45 H 3.461309 4.469355 5.690146 6.121067 5.430157 46 H 3.332358 3.678742 4.771793 5.477480 5.249595 47 H 4.010944 4.743765 5.668201 5.991803 5.427593 48 H 2.669288 3.206307 3.957964 4.272821 3.877878 31 32 33 34 35 31 C 0.000000 32 H 6.408229 0.000000 33 H 2.985520 4.162242 0.000000 34 H 4.435185 5.012552 4.928556 0.000000 35 H 2.823082 7.125896 4.722715 3.494246 0.000000 36 H 7.844755 8.823816 8.540457 5.240546 5.211944 37 H 9.100985 8.399863 9.218540 5.625685 6.806153 38 H 10.991794 9.121528 10.835712 7.002107 8.928669 39 H 9.425315 7.402109 9.456466 4.998042 8.072638 40 H 7.126346 6.513911 7.556772 2.755585 5.623665 41 H 3.366909 5.159952 4.110779 3.168681 4.522169 42 H 3.386796 7.809876 4.654652 6.930257 6.062365 43 H 2.135497 7.895384 3.966112 6.556859 4.571323 44 H 2.819514 5.160141 2.700977 3.631868 2.564907 45 H 4.113080 4.601864 3.798769 2.537553 3.069397 46 H 4.259610 7.386139 6.174283 2.651983 3.061342 47 H 4.434278 8.584492 6.758994 3.894345 2.513592 48 H 3.078500 7.835300 5.639259 3.746560 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727099 2.457832 0.000000 39 H 6.291428 4.956981 4.302720 0.000000 40 H 4.747031 4.297741 4.956379 2.472522 0.000000 41 H 8.221043 8.792670 10.068960 7.338651 5.459863 42 H 11.094843 12.212665 13.880991 11.576638 9.511279 43 H 9.717397 11.122764 13.085927 11.532255 9.240414 44 H 5.986943 7.000978 8.946917 8.243442 6.076094 45 H 4.834539 5.446244 7.241571 6.599673 4.560466 46 H 5.818015 6.900076 8.476440 6.380754 4.040598 47 H 5.393364 7.007315 8.907715 7.554269 5.156219 48 H 6.714508 8.126146 9.937196 8.086170 5.700329 41 42 43 44 45 41 H 0.000000 42 H 4.287773 0.000000 43 H 4.950529 2.518992 0.000000 44 H 4.472690 5.981214 4.536200 0.000000 45 H 4.538533 7.176196 6.086341 1.772197 0.000000 46 H 3.518209 6.437607 6.084144 4.761880 4.409391 47 H 4.912419 6.911558 6.008228 4.909315 4.851979 48 H 3.563986 5.174283 4.576303 4.425109 4.755405 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774401 1.771350 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320449 0.0729714 0.0655325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4700324472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4275783719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.001077 0.000093 0.000043 Rot= 1.000000 0.000002 -0.000013 0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.58D-15 for 1109 587. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3125 1506. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543455 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020091 0.000007968 -0.000003855 2 9 0.000002488 -0.000001845 0.000006098 3 9 -0.000002508 -0.000003977 0.000001069 4 8 -0.000009757 -0.000016163 0.000003623 5 7 -0.000025023 0.000004109 -0.000016911 6 7 0.000013128 0.000006845 0.000028242 7 7 -0.000004932 0.000002432 0.000014946 8 7 -0.000012586 0.000000407 -0.000004431 9 7 0.000038426 -0.000023785 0.000036155 10 6 0.000026154 -0.000006091 -0.000018565 11 6 0.000009213 0.000006490 -0.000006412 12 6 -0.000032363 -0.000011971 -0.000014110 13 6 0.000006177 0.000016811 -0.000011359 14 6 -0.000001654 0.000009888 0.000007514 15 6 0.000012296 0.000010114 0.000002364 16 6 0.000029182 -0.000007456 0.000005799 17 6 0.000000719 -0.000001450 -0.000001420 18 6 0.000028205 -0.000002958 -0.000014822 19 6 -0.000044171 0.000017263 -0.000038427 20 6 0.000012303 -0.000009107 0.000004229 21 6 -0.000001442 0.000001244 -0.000013627 22 6 0.000013520 -0.000003959 0.000004256 23 6 -0.000001103 0.000003428 -0.000019186 24 6 -0.000002766 0.000001425 0.000010078 25 6 -0.000028730 0.000003414 0.000009373 26 6 -0.000010809 -0.000003907 0.000021234 27 6 -0.000004759 0.000005207 0.000003613 28 6 -0.000010473 0.000007151 -0.000007166 29 6 0.000006012 -0.000008017 0.000001627 30 6 0.000003906 0.000005032 0.000005718 31 6 -0.000005707 -0.000003207 -0.000002587 32 1 0.000004652 -0.000001781 -0.000002242 33 1 0.000006158 -0.000003896 0.000004899 34 1 0.000007399 -0.000005837 -0.000006911 35 1 0.000001963 -0.000007083 -0.000003208 36 1 -0.000001194 0.000001013 0.000008379 37 1 0.000003145 0.000000129 -0.000002814 38 1 -0.000000951 -0.000001823 0.000000794 39 1 -0.000002584 -0.000000592 -0.000001208 40 1 -0.000001641 0.000003729 0.000000424 41 1 0.000008424 -0.000004965 -0.000001244 42 1 0.000000199 0.000001952 0.000002922 43 1 0.000002036 0.000000278 0.000001082 44 1 -0.000002177 0.000009487 -0.000000107 45 1 0.000004460 -0.000003327 0.000004682 46 1 -0.000004750 -0.000000104 -0.000000443 47 1 -0.000004079 0.000005863 0.000001647 48 1 -0.000003920 0.000001622 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044171 RMS 0.000011720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057895 RMS 0.000007416 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 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 80 174 175 176 177 178 179 180 DE= -6.02D-08 DEPred=-9.04D-08 R= 6.65D-01 Trust test= 6.65D-01 RLast= 2.57D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00000 0.00000 0.00028 0.00056 0.00101 Eigenvalues --- 0.00255 0.00369 0.00467 0.00698 0.01068 Eigenvalues --- 0.01100 0.01225 0.01403 0.01449 0.01641 Eigenvalues --- 0.01788 0.01848 0.01871 0.01961 0.02004 Eigenvalues --- 0.02068 0.02132 0.02135 0.02139 0.02182 Eigenvalues --- 0.02191 0.02238 0.02297 0.02370 0.02468 Eigenvalues --- 0.02497 0.02774 0.02979 0.03286 0.03391 Eigenvalues --- 0.03733 0.04141 0.04236 0.04493 0.04649 Eigenvalues --- 0.05000 0.05164 0.05218 0.05573 0.05894 Eigenvalues --- 0.06984 0.07406 0.07956 0.08230 0.09921 Eigenvalues --- 0.09986 0.10395 0.11447 0.12367 0.12544 Eigenvalues --- 0.13681 0.13893 0.14225 0.14620 0.14863 Eigenvalues --- 0.15014 0.15418 0.15633 0.15826 0.16046 Eigenvalues --- 0.16211 0.16543 0.17008 0.17750 0.18402 Eigenvalues --- 0.18745 0.19655 0.20361 0.20988 0.21284 Eigenvalues --- 0.21704 0.21925 0.22280 0.22444 0.22668 Eigenvalues --- 0.23629 0.24492 0.24718 0.25304 0.25772 Eigenvalues --- 0.26101 0.26827 0.27260 0.28533 0.29011 Eigenvalues --- 0.29684 0.30376 0.31292 0.32645 0.32901 Eigenvalues --- 0.33371 0.34301 0.34399 0.34473 0.34866 Eigenvalues --- 0.34923 0.35121 0.35314 0.35375 0.35528 Eigenvalues --- 0.35588 0.35620 0.35833 0.36008 0.36153 Eigenvalues --- 0.36710 0.37263 0.37554 0.38463 0.38939 Eigenvalues --- 0.39577 0.41097 0.41549 0.42383 0.42852 Eigenvalues --- 0.43919 0.44422 0.45059 0.46077 0.46466 Eigenvalues --- 0.46620 0.47595 0.48287 0.48575 0.50185 Eigenvalues --- 0.50570 0.50985 0.51898 0.55829 0.56474 Eigenvalues --- 0.58796 0.67319 1.15431 Eigenvalue 1 is 3.04D-09 Eigenvector: D19 D18 D5 D6 D7 1 -0.27237 -0.27165 -0.26285 -0.25511 -0.25142 D17 D16 D15 D65 D67 1 -0.24797 -0.22360 -0.22288 0.21724 0.20652 Eigenvalue 2 is 3.42D-06 Eigenvector: D61 A84 A85 D55 D60 1 0.20467 0.19460 0.18636 0.18308 0.18046 D58 D62 D19 D7 D5 1 0.17609 0.16678 0.16346 0.16310 0.15946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-2.44474122D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00159 0.00410 1.49456 0.01961 -0.51985 Iteration 1 RMS(Cart)= 0.00044708 RMS(Int)= 0.00000003 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 3.27605 0.00001 0.00006 -0.00002 0.00004 3.27609 R2 3.24692 0.00001 0.00003 0.00000 0.00003 3.24695 R3 2.56047 0.00000 0.00000 -0.00001 -0.00001 2.56045 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65314 0.00001 0.00001 0.00000 0.00001 2.65315 R6 1.84049 0.00000 -0.00001 0.00000 -0.00001 1.84047 R7 2.55534 0.00003 0.00008 -0.00001 0.00007 2.55541 R8 2.54071 0.00001 0.00001 -0.00001 0.00000 2.54071 R9 2.73479 0.00002 0.00007 0.00000 0.00007 2.73487 R10 2.49441 0.00001 0.00002 0.00000 0.00002 2.49443 R11 2.56900 -0.00001 -0.00002 0.00001 -0.00001 2.56899 R12 2.49653 0.00000 -0.00001 0.00001 0.00000 2.49653 R13 2.46187 -0.00001 -0.00004 0.00000 -0.00003 2.46184 R14 2.60712 -0.00001 -0.00003 0.00000 -0.00003 2.60710 R15 2.19159 0.00006 0.00005 0.00000 0.00004 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00001 2.04237 R17 2.04186 -0.00001 -0.00002 0.00000 -0.00002 2.04183 R18 2.93584 0.00000 -0.00001 0.00001 0.00001 2.93585 R19 2.06063 0.00001 0.00001 -0.00001 0.00001 2.06064 R20 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95542 -0.00002 -0.00004 0.00001 -0.00003 2.95539 R22 2.88424 -0.00003 -0.00010 0.00000 -0.00010 2.88414 R23 2.90170 -0.00001 -0.00003 0.00000 -0.00003 2.90168 R24 2.84677 -0.00001 -0.00003 -0.00001 -0.00004 2.84673 R25 2.06396 -0.00001 -0.00002 0.00000 -0.00002 2.06394 R26 2.06357 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06433 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00001 0.00002 0.00000 0.00002 2.58132 R30 2.04043 0.00001 0.00002 0.00000 0.00002 2.04045 R31 2.78685 -0.00001 -0.00003 0.00000 -0.00003 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64592 -0.00001 -0.00002 0.00000 -0.00002 2.64589 R34 2.64519 -0.00003 -0.00007 0.00000 -0.00008 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64485 -0.00001 -0.00001 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64383 -0.00001 -0.00004 0.00000 -0.00004 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 -0.00001 -0.00001 0.00001 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04397 0.00001 0.00002 0.00000 0.00002 2.04399 R47 2.61731 -0.00001 -0.00003 0.00000 -0.00003 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 -0.00001 0.00000 0.00000 2.04688 R50 2.61589 0.00000 -0.00001 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 -0.00001 0.00000 -0.00001 2.04734 A1 1.56319 -0.00001 -0.00004 0.00000 -0.00004 1.56315 A2 1.86159 0.00002 0.00009 0.00001 0.00010 1.86169 A3 1.91284 -0.00002 -0.00004 0.00002 -0.00002 1.91282 A4 2.11197 0.00001 -0.00002 -0.00001 -0.00003 2.11194 A5 2.25647 0.00001 0.00004 0.00000 0.00004 2.25651 A6 1.78806 0.00001 0.00001 -0.00001 0.00000 1.78806 A7 1.78560 0.00001 0.00002 0.00000 0.00001 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 -0.00001 0.00000 0.00000 0.00000 2.00929 A10 2.12264 0.00001 0.00001 0.00000 0.00001 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15122 A12 1.92896 0.00001 0.00002 -0.00001 0.00001 1.92898 A13 2.14435 0.00000 -0.00001 0.00000 -0.00001 2.14434 A14 2.20985 0.00000 -0.00001 0.00001 0.00000 2.20985 A15 1.95463 0.00000 -0.00004 0.00000 -0.00004 1.95459 A16 1.90153 0.00000 0.00000 0.00000 -0.00001 1.90152 A17 1.85953 0.00000 -0.00006 0.00000 -0.00005 1.85947 A18 1.93085 0.00001 0.00006 0.00001 0.00007 1.93092 A19 1.91785 0.00000 -0.00001 -0.00001 -0.00002 1.91783 A20 1.89734 0.00000 0.00005 0.00000 0.00005 1.89739 A21 1.91391 0.00001 0.00010 -0.00001 0.00009 1.91400 A22 1.92947 -0.00001 -0.00006 0.00000 -0.00006 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 -0.00001 -0.00001 1.91525 A25 1.90792 0.00000 0.00003 0.00001 0.00004 1.90795 A26 1.92745 0.00000 -0.00005 0.00000 -0.00005 1.92740 A27 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A28 1.92672 -0.00001 -0.00001 -0.00001 -0.00003 1.92669 A29 1.88484 0.00001 0.00006 -0.00001 0.00005 1.88489 A30 1.91492 0.00001 0.00001 0.00002 0.00003 1.91495 A31 1.90255 0.00000 -0.00008 0.00000 -0.00008 1.90246 A32 1.88980 0.00000 0.00003 0.00000 0.00003 1.88984 A33 1.92236 0.00000 0.00006 0.00002 0.00008 1.92244 A34 1.92583 -0.00001 -0.00007 -0.00001 -0.00008 1.92575 A35 1.92864 0.00000 0.00001 0.00000 0.00001 1.92864 A36 1.89887 0.00000 0.00001 0.00000 0.00000 1.89887 A37 1.89635 0.00000 0.00002 0.00001 0.00003 1.89638 A38 1.89106 0.00000 -0.00003 0.00000 -0.00004 1.89102 A39 1.98465 0.00001 0.00003 0.00000 0.00003 1.98468 A40 2.14572 -0.00001 -0.00005 0.00001 -0.00004 2.14568 A41 2.15273 0.00000 0.00003 -0.00001 0.00001 2.15274 A42 1.92596 0.00000 0.00001 0.00000 0.00002 1.92598 A43 2.11006 0.00000 0.00002 -0.00002 0.00000 2.11006 A44 2.24694 0.00000 -0.00003 0.00001 -0.00002 2.24692 A45 1.99293 0.00000 0.00000 -0.00001 0.00000 1.99293 A46 2.08167 0.00001 0.00005 0.00000 0.00005 2.08172 A47 2.20853 -0.00001 -0.00006 0.00001 -0.00004 2.20848 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00002 2.09043 A50 2.07925 0.00001 0.00002 0.00000 0.00002 2.07927 A51 2.10639 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07657 0.00000 0.00002 0.00000 0.00002 2.07658 A54 2.08814 -0.00001 -0.00002 0.00000 -0.00002 2.08812 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09546 0.00000 0.00002 0.00000 0.00002 2.09548 A57 2.09195 -0.00001 -0.00007 0.00000 -0.00008 2.09187 A58 2.09318 0.00001 0.00006 0.00000 0.00006 2.09324 A59 2.09805 0.00000 0.00002 0.00000 0.00002 2.09807 A60 2.08825 0.00000 -0.00001 0.00000 -0.00002 2.08823 A61 2.09525 0.00000 0.00001 0.00001 0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00001 2.10624 A64 2.08506 0.00000 -0.00002 0.00000 -0.00001 2.08505 A65 2.09187 0.00000 0.00001 -0.00001 0.00001 2.09188 A66 2.09899 0.00000 0.00001 0.00000 0.00001 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 0.00000 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08857 0.00001 0.00005 0.00001 0.00006 2.08863 A71 2.10151 0.00000 -0.00005 -0.00001 -0.00005 2.10145 A72 2.06930 0.00000 -0.00002 0.00000 -0.00003 2.06928 A73 2.07594 0.00000 0.00002 0.00000 0.00002 2.07596 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06227 0.00000 -0.00001 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00001 0.00000 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0.00001 0.00009 0.01504 D29 -3.13681 0.00000 0.00019 0.00004 0.00022 -3.13658 D30 0.94827 0.00000 -0.00023 -0.00002 -0.00025 0.94802 D31 3.07083 0.00000 -0.00024 -0.00003 -0.00027 3.07056 D32 -1.09611 0.00000 -0.00029 -0.00003 -0.00032 -1.09642 D33 3.07325 0.00000 -0.00021 -0.00002 -0.00024 3.07301 D34 -1.08738 0.00000 -0.00023 -0.00003 -0.00026 -1.08764 D35 1.02887 0.00000 -0.00028 -0.00003 -0.00031 1.02857 D36 -1.11480 0.00000 -0.00012 -0.00002 -0.00014 -1.11494 D37 1.00776 0.00000 -0.00014 -0.00003 -0.00016 1.00760 D38 3.12401 0.00000 -0.00018 -0.00003 -0.00021 3.12380 D39 -1.04023 0.00000 0.00001 -0.00002 -0.00001 -1.04024 D40 1.09153 0.00001 0.00001 0.00000 0.00001 1.09154 D41 -3.12868 0.00001 0.00007 -0.00001 0.00006 -3.12862 D42 3.12975 -0.00001 -0.00007 0.00000 -0.00007 3.12967 D43 -1.02168 0.00000 -0.00007 0.00001 -0.00006 -1.02173 D44 1.04129 0.00000 0.00000 0.00000 0.00000 1.04129 D45 1.02529 0.00000 -0.00007 -0.00001 -0.00008 1.02521 D46 -3.12613 0.00000 -0.00007 0.00000 -0.00006 -3.12620 D47 -1.06316 0.00000 0.00000 -0.00001 -0.00001 -1.06317 D48 -0.02981 -0.00001 0.00009 0.00006 0.00015 -0.02967 D49 -3.13885 -0.00001 -0.00002 0.00002 0.00000 -3.13885 D50 2.04255 0.00001 0.00021 0.00006 0.00027 2.04282 D51 -1.06648 0.00000 0.00010 0.00002 0.00012 -1.06636 D52 -2.13180 0.00000 0.00019 0.00005 0.00025 -2.13155 D53 1.04236 0.00000 0.00008 0.00002 0.00010 1.04246 D54 1.00596 0.00000 0.00019 -0.00003 0.00016 1.00612 D55 3.10270 0.00000 0.00019 -0.00003 0.00016 3.10286 D56 -1.08944 0.00000 0.00011 -0.00004 0.00007 -1.08937 D57 -1.13260 0.00000 0.00020 -0.00002 0.00018 -1.13243 D58 0.96414 0.00000 0.00020 -0.00003 0.00018 0.96431 D59 3.05518 0.00000 0.00012 -0.00004 0.00008 3.05527 D60 3.08388 0.00000 0.00020 -0.00003 0.00017 3.08405 D61 -1.10257 0.00000 0.00020 -0.00004 0.00017 -1.10240 D62 0.98848 0.00000 0.00013 -0.00005 0.00008 0.98856 D63 2.36901 0.00000 0.00000 -0.00012 -0.00012 2.36889 D64 -0.78784 0.00001 0.00009 -0.00010 -0.00001 -0.78785 D65 -1.76549 0.00000 -0.00001 -0.00011 -0.00012 -1.76561 D66 1.36085 0.00000 0.00008 -0.00009 -0.00002 1.36083 D67 0.30908 0.00000 -0.00008 -0.00010 -0.00018 0.30890 D68 -2.84777 0.00000 0.00001 -0.00009 -0.00008 -2.84785 D69 -0.01459 0.00000 -0.00005 0.00001 -0.00003 -0.01463 D70 3.13804 0.00000 -0.00016 -0.00002 -0.00018 3.13786 D71 3.10405 0.00000 0.00006 0.00002 0.00007 3.10413 D72 -0.02650 0.00000 -0.00006 -0.00002 -0.00008 -0.02657 D73 2.83237 0.00000 -0.00018 0.00007 -0.00011 2.83226 D74 -0.30731 0.00000 -0.00009 0.00006 -0.00003 -0.30733 D75 -0.32077 0.00000 -0.00006 0.00010 0.00004 -0.32073 D76 2.82274 0.00000 0.00003 0.00010 0.00013 2.82287 D77 3.13201 0.00000 0.00007 0.00001 0.00008 3.13209 D78 -0.02839 0.00000 0.00004 0.00001 0.00004 -0.02835 D79 -0.01148 0.00000 -0.00002 0.00001 -0.00001 -0.01149 D80 3.11130 0.00000 -0.00005 0.00001 -0.00004 3.11125 D81 -3.13563 0.00000 -0.00009 0.00000 -0.00009 -3.13572 D82 -0.00037 0.00000 0.00002 -0.00001 0.00002 -0.00036 D83 0.00784 0.00000 0.00000 0.00000 -0.00001 0.00783 D84 -3.14009 0.00000 0.00011 -0.00001 0.00010 -3.13999 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00727 D86 3.13910 0.00000 0.00003 0.00000 0.00003 3.13913 D87 -3.11576 0.00000 0.00004 -0.00001 0.00003 -3.11573 D88 0.01607 0.00000 0.00007 0.00000 0.00006 0.01614 D89 3.13833 0.00000 0.00004 0.00000 0.00004 3.13837 D90 0.00067 0.00000 0.00003 0.00000 0.00003 0.00070 D91 0.00648 0.00000 0.00002 -0.00001 0.00001 0.00649 D92 -3.13119 0.00000 0.00000 -0.00001 0.00000 -3.13119 D93 3.14127 0.00000 -0.00006 0.00001 -0.00005 3.14122 D94 0.00266 0.00000 -0.00006 0.00001 -0.00006 0.00260 D95 -0.00425 0.00000 -0.00005 0.00000 -0.00005 -0.00430 D96 3.14032 0.00000 -0.00005 0.00000 -0.00005 3.14028 D97 -0.00006 0.00000 0.00004 0.00000 0.00003 -0.00003 D98 -3.13530 0.00000 -0.00008 0.00000 -0.00007 -3.13537 D99 3.13854 0.00000 0.00004 0.00000 0.00004 3.13857 D100 0.00331 0.00000 -0.00008 0.00000 -0.00007 0.00323 D101 -3.10917 0.00000 -0.00013 -0.00004 -0.00017 -3.10934 D102 0.02675 0.00000 -0.00006 -0.00003 -0.00009 0.02666 D103 0.00161 0.00000 -0.00002 -0.00001 -0.00003 0.00158 D104 3.13753 0.00000 0.00004 0.00001 0.00005 3.13758 D105 -0.02274 0.00000 0.00004 0.00000 0.00004 -0.02269 D106 3.10817 0.00000 0.00001 0.00004 0.00005 3.10823 D107 -3.13273 0.00000 -0.00007 -0.00003 -0.00010 -3.13284 D108 -0.00182 0.00000 -0.00010 0.00000 -0.00009 -0.00192 D109 3.13933 0.00000 0.00011 0.00002 0.00013 3.13946 D110 -0.00032 0.00000 0.00010 0.00000 0.00011 -0.00022 D111 0.00346 0.00000 0.00004 0.00001 0.00005 0.00350 D112 -3.13620 0.00000 0.00003 -0.00001 0.00002 -3.13618 D113 -3.14051 0.00000 -0.00007 -0.00001 -0.00008 -3.14059 D114 0.00041 0.00000 -0.00011 -0.00001 -0.00012 0.00029 D115 -0.00086 0.00000 -0.00006 0.00000 -0.00005 -0.00091 D116 3.14006 0.00000 -0.00010 0.00001 -0.00009 3.13996 D117 0.00068 0.00000 -0.00006 -0.00001 -0.00007 0.00061 D118 3.14116 0.00000 0.00002 0.00002 0.00004 3.14119 D119 -3.14023 0.00000 -0.00002 -0.00001 -0.00003 -3.14026 D120 0.00025 0.00000 0.00006 0.00001 0.00008 0.00033 D121 3.13178 0.00000 0.00011 0.00004 0.00015 3.13193 D122 0.00068 0.00000 0.00014 0.00000 0.00014 0.00082 D123 -0.00872 0.00000 0.00003 0.00002 0.00005 -0.00867 D124 -3.13982 0.00000 0.00006 -0.00002 0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002285 0.000006 NO RMS Displacement 0.000447 0.000004 NO Predicted change in Energy=-3.182787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992513 7.929458 6.676486 2 9 0 -2.010201 10.812032 2.836280 3 9 0 2.406638 9.472858 -0.004656 4 8 0 1.072779 8.393478 4.466373 5 7 0 1.119610 11.166120 5.085666 6 7 0 2.148906 10.902498 5.922130 7 7 0 2.709337 12.540174 4.466726 8 7 0 -0.511100 7.358922 6.485985 9 7 0 3.787756 4.282105 11.980583 10 6 0 3.073213 11.751003 5.512153 11 6 0 1.474154 12.137689 4.226603 12 6 0 -0.104159 10.395724 5.143562 13 6 0 -0.064838 9.168903 4.191203 14 6 0 -1.365188 8.318845 4.371052 15 6 0 -1.373203 7.103132 3.433105 16 6 0 -1.498667 7.859587 5.799543 17 6 0 -2.208860 7.238375 8.040501 18 6 0 -0.890655 7.009132 7.765410 19 6 0 2.996810 4.745224 11.269969 20 6 0 0.109875 6.431292 8.681837 21 6 0 -0.107981 6.401677 10.064615 22 6 0 0.832880 5.846578 10.916979 23 6 0 2.017094 5.317872 10.390702 24 6 0 2.250623 5.350099 9.011674 25 6 0 1.300388 5.904028 8.168097 26 6 0 0.060075 9.652964 2.749181 27 6 0 1.185072 9.327057 1.993817 28 6 0 1.309035 9.802056 0.698352 29 6 0 0.347673 10.602698 0.104226 30 6 0 -0.780324 10.934143 0.846496 31 6 0 -0.902576 10.458319 2.140650 32 1 0 4.042040 11.806958 5.987887 33 1 0 0.810094 12.515987 3.462812 34 1 0 0.910053 7.951507 5.318860 35 1 0 -2.220219 8.955994 4.134738 36 1 0 -2.757106 7.025378 8.946005 37 1 0 -1.010728 6.830062 10.485978 38 1 0 0.658722 5.829067 11.986631 39 1 0 3.169243 4.940972 8.606994 40 1 0 1.475196 5.925529 7.098937 41 1 0 1.959338 8.707840 2.426263 42 1 0 0.479470 10.956918 -0.910860 43 1 0 -1.564397 11.557369 0.433477 44 1 0 -0.944068 11.046250 4.897723 45 1 0 -0.211541 10.060740 6.175613 46 1 0 -0.493006 6.482681 3.614028 47 1 0 -2.268956 6.500603 3.600188 48 1 0 -1.365153 7.425109 2.389389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901158 0.000000 3 F 8.727575 5.419665 0.000000 4 O 4.650431 4.243981 4.788981 0.000000 5 N 5.469574 3.870508 5.516788 2.841348 0.000000 6 N 5.986836 5.179655 6.102220 3.093939 1.352265 7 N 7.658513 5.283831 5.430774 4.457960 2.190512 8 N 2.553275 5.243245 7.423634 2.767275 4.372055 9 N 9.349261 12.644150 13.133824 8.985423 10.101908 10 C 7.263119 5.820916 6.005784 4.045784 2.083397 11 C 6.607741 3.978831 5.086688 3.773289 1.344484 12 C 4.095719 3.021565 5.801718 2.419247 1.447229 13 C 4.035360 2.884463 4.879120 1.403985 2.488344 14 C 2.848655 2.997924 5.891115 2.440970 3.846019 15 C 3.718131 3.810237 5.632139 2.952196 5.045091 16 C 1.733634 4.214205 7.179330 2.945287 4.277634 17 C 1.718210 6.316203 9.540455 4.987766 5.936072 18 C 2.539795 6.325485 8.792952 4.081069 5.338796 19 C 8.192156 11.532711 12.239934 7.956165 9.110290 20 C 3.986320 7.606323 9.485853 4.748420 6.030805 21 C 4.704684 8.678623 10.823385 6.058199 6.999773 22 C 6.078963 9.901340 11.615021 6.939349 7.898351 23 C 6.761061 10.172227 11.201746 6.741569 7.946753 24 C 6.292588 9.280238 9.915426 5.595465 7.107660 25 C 4.975567 7.967231 8.986335 4.466757 6.101120 26 C 5.264265 2.374251 3.622487 2.358097 2.978492 27 C 6.429066 3.622798 2.346780 2.645319 3.598051 28 C 7.599212 4.075306 1.344367 4.029627 4.598378 29 C 7.842044 3.614901 2.351114 4.943153 5.072285 30 C 6.921755 2.342381 3.607845 4.795048 4.651250 31 C 5.597927 1.354934 4.065018 3.684371 3.641887 32 H 8.061892 6.895806 6.635747 4.773193 3.124944 33 H 6.769325 3.354113 4.881897 4.251026 2.133447 34 H 4.132028 4.782645 5.735338 0.973936 3.229865 35 H 2.847929 2.274858 6.229730 3.357117 4.116233 36 H 2.454280 7.226711 10.619262 6.050356 6.861260 37 H 4.432648 8.681757 11.345314 6.559032 7.245902 38 H 6.777964 10.755558 12.653987 7.956251 8.736125 39 H 7.115135 9.726106 9.761151 5.784436 7.439974 40 H 4.914734 7.361803 7.994508 3.630854 5.625255 41 H 6.571993 4.511428 2.587411 2.246522 3.717621 42 H 8.876260 4.501168 2.595692 5.986475 6.034225 43 H 7.360463 2.554942 4.506247 5.764474 5.385149 44 H 4.132132 2.332605 6.142972 3.360198 2.075682 45 H 3.539356 3.866622 6.737669 2.711225 2.044948 46 H 4.209435 4.652962 5.517605 2.613296 5.167286 47 H 3.468252 4.386220 6.609870 3.937060 5.954500 48 H 4.613228 3.476643 4.914380 3.345909 5.238236 6 7 8 9 10 6 N 0.000000 7 N 2.261475 0.000000 8 N 4.466597 6.426040 0.000000 9 N 9.122514 11.216805 7.624800 0.000000 10 C 1.319995 1.359453 5.752045 9.906341 0.000000 11 C 2.203588 1.321109 5.646473 11.277728 2.087859 12 C 2.437066 3.601740 3.345126 9.963343 3.473950 13 C 3.301836 4.374634 2.956553 9.969840 4.273114 14 C 4.629250 5.867752 2.474644 10.037582 5.725488 15 C 5.747667 6.877276 3.182566 10.375600 6.759863 16 C 4.751749 6.433630 1.302750 8.885376 6.010640 17 C 6.074818 8.066573 2.305090 7.760359 7.393014 18 C 5.272088 7.377918 1.379617 6.862353 6.578355 19 C 8.199411 10.350265 6.482542 1.159762 9.068584 20 C 5.636072 7.864019 2.463306 5.387720 6.864954 21 C 6.520054 8.772387 3.726314 4.831179 7.711043 22 C 7.227915 9.483199 4.871054 3.508579 8.312248 23 C 7.153569 9.366660 5.079810 2.595338 8.142530 24 C 6.354900 8.518459 4.247539 3.509674 7.341313 25 C 5.545182 7.728112 2.868398 4.832461 6.662136 26 C 3.999019 4.278379 4.421829 11.311963 4.595082 27 C 4.340811 4.331603 5.189424 11.487427 4.671111 28 C 5.404093 4.864029 6.540527 12.802447 5.484834 29 C 6.097732 5.325662 7.210161 13.886394 6.163834 30 C 5.860329 5.278554 6.682703 13.750813 6.106174 31 C 4.879389 4.773957 5.351771 12.528732 5.370750 32 H 2.099126 2.151194 6.384686 9.622914 1.080778 33 H 3.231720 2.148383 6.122128 12.215388 3.147491 34 H 3.256844 5.001941 1.932101 8.131681 4.376390 35 H 5.106163 6.103858 3.316638 10.931527 6.142456 36 H 6.945849 8.964313 3.347759 7.718123 8.253210 37 H 6.884527 9.092615 4.065619 5.634836 8.101429 38 H 8.046025 10.285570 5.828040 3.490556 9.100438 39 H 6.617354 8.666095 4.887749 3.492530 7.480895 40 H 5.158389 7.225314 2.525014 5.646171 6.245613 41 H 4.132015 4.405992 4.940039 10.687154 4.474849 42 H 7.034183 6.033028 8.284933 14.889163 6.972314 43 H 6.659038 5.958003 7.441051 14.659831 6.880252 44 H 3.261374 3.970507 4.038122 10.877073 4.124650 45 H 2.518833 4.195165 2.736035 9.115079 3.753235 46 H 5.642855 6.904731 3.002709 9.652289 6.638976 47 H 6.654743 7.874687 3.486344 10.575279 7.730529 48 H 6.076274 6.861536 4.185198 11.332340 6.940036 11 12 13 14 15 11 C 0.000000 12 C 2.523158 0.000000 13 C 3.344164 1.553583 0.000000 14 C 4.760913 2.549586 1.563922 0.000000 15 C 5.838137 3.921389 2.560067 1.535502 0.000000 16 C 5.441871 2.967652 2.521296 1.506427 2.487568 17 C 7.218982 4.773980 4.810495 3.917150 4.684519 18 C 6.664651 4.354500 4.256940 3.669086 4.360109 19 C 10.323566 8.892526 8.891094 8.910266 9.277563 20 C 7.367044 5.318076 5.262208 4.931688 5.495461 21 C 8.335908 6.337917 6.492793 6.137814 6.787470 22 C 9.206000 7.409799 7.555117 7.334355 7.902791 23 C 9.208735 7.603735 7.589378 7.528736 7.942885 24 C 8.340934 6.779795 6.571268 6.589606 6.879366 25 C 7.377269 5.594274 5.323432 5.230123 5.568311 26 C 3.218113 2.512314 1.526219 2.538052 3.003943 27 C 3.601188 3.567220 2.532942 3.629264 3.682684 28 C 4.234501 4.702069 3.806366 4.779132 4.685879 29 C 4.540831 5.063783 4.350784 5.133778 5.127359 30 C 4.237489 4.383134 3.849034 4.427679 4.660332 31 C 3.580549 3.107872 2.563039 3.125068 3.626184 32 H 3.131381 4.460430 5.201332 6.634697 7.614312 33 H 1.080491 2.855922 3.535397 4.813808 5.836666 34 H 4.362952 2.652085 1.924598 2.491987 3.080434 35 H 4.876475 2.751046 2.166607 1.092191 2.154721 36 H 8.143220 5.732009 5.869510 4.953856 5.684479 37 H 8.574690 6.486696 6.781524 6.303526 7.067459 38 H 10.034026 8.262200 8.511565 8.263913 8.883399 39 H 8.593828 7.243262 6.916205 7.065005 7.216501 40 H 6.844065 5.128401 4.620183 4.608372 4.789410 41 H 3.903907 3.806663 2.724864 3.871174 3.833359 42 H 5.364433 6.108321 5.433629 6.185530 6.095416 43 H 4.894626 5.066223 4.698293 5.102177 5.373504 44 H 2.736683 1.090443 2.190125 2.809531 4.228173 45 H 3.309671 1.090355 2.180545 2.760713 4.197410 46 H 6.018644 4.219310 2.780692 2.169167 1.091989 47 H 6.795587 4.715964 3.511020 2.171874 1.092397 48 H 5.800468 4.242656 2.824566 2.173880 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431496 0.000000 18 C 2.226564 1.365976 0.000000 19 C 7.735253 6.613944 5.702596 0.000000 20 C 3.596534 2.537563 1.474721 4.227959 0.000000 21 C 4.717028 3.034928 2.503582 3.719737 1.400147 22 C 5.972978 4.411734 3.775512 2.453605 2.420843 23 C 6.316616 5.202928 4.267028 1.435576 2.792384 24 C 5.538275 4.939205 3.764730 2.454091 2.420861 25 C 4.155595 3.756539 2.486782 3.720522 1.399735 26 C 3.866598 6.243106 5.749459 10.262268 6.751152 27 C 4.882568 7.241806 6.556882 10.503455 7.366893 28 C 6.138284 8.535526 7.910902 11.839730 8.748490 29 C 6.585611 8.991051 8.552246 12.884167 9.541101 30 C 5.873805 8.212986 7.955454 12.697175 9.080787 31 C 4.527277 6.847092 6.598103 11.453783 7.747848 32 H 6.805634 8.009927 7.107053 8.880370 7.184502 33 H 5.698487 7.610684 7.192381 11.230235 8.046866 34 H 2.457934 4.200417 3.180602 7.074638 3.776368 35 H 2.119981 4.266771 4.328948 9.790786 5.699085 36 H 3.489956 1.079758 2.208553 6.611161 2.939779 37 H 4.822933 2.753651 2.729097 4.584926 2.160947 38 H 6.859840 5.077511 4.648853 2.674878 3.403758 39 H 6.179764 5.875625 4.633393 2.675722 3.403878 40 H 3.777945 4.022732 2.686193 4.594120 2.150691 41 H 4.904727 7.145129 6.286060 9.746271 6.909080 42 H 7.650882 10.058904 9.630157 13.903047 10.613093 43 H 6.517099 8.771309 8.654342 13.588211 9.854710 44 H 3.357928 5.096732 4.952253 9.789738 6.060376 45 H 2.577440 3.928465 3.507273 8.031232 4.422371 46 H 2.771948 4.807171 4.203480 8.591333 5.103802 47 H 2.697656 4.501589 4.416717 9.467586 5.611311 48 H 3.440312 5.716798 5.412927 10.250522 6.538982 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407678 1.399593 0.000000 24 C 2.788820 2.426247 1.399033 0.000000 25 C 2.414113 2.788945 2.407742 1.386148 0.000000 26 C 8.007164 9.044264 9.000877 7.907715 6.705038 27 C 8.681452 9.584393 9.342029 8.136455 7.060606 28 C 10.064661 10.967810 10.702845 9.477227 8.425662 29 C 10.819683 11.822510 11.684518 10.514450 9.381428 30 C 10.294125 11.397384 11.421905 10.345932 9.123445 31 C 8.937391 10.064985 10.149485 9.124010 7.869227 32 H 7.940998 8.373815 8.098976 7.351428 6.864004 33 H 9.044968 10.002306 10.063069 9.176870 8.130073 34 H 5.095150 5.981272 5.821095 4.711828 3.530252 35 H 6.793344 8.061555 8.386169 7.534945 6.162560 36 H 2.942474 4.261725 5.272164 5.280929 4.280867 37 H 1.084440 2.133516 3.385780 3.873018 3.401671 38 H 2.147059 1.083879 2.157194 3.407922 3.872797 39 H 3.872792 3.408042 2.156644 1.083981 2.147726 40 H 3.395352 3.872499 3.390961 2.142655 1.083570 41 H 8.242367 9.030392 8.656067 7.397763 6.423724 42 H 11.897746 12.889462 12.723538 11.533867 10.422718 43 H 11.020940 12.176365 12.284329 11.254778 9.999580 44 H 6.997705 8.150188 8.470869 7.718599 6.494257 45 H 5.340768 6.428882 6.725220 6.024586 4.851203 46 H 6.462575 7.449543 7.319883 6.159937 4.928554 47 H 6.816775 7.973993 8.116660 7.143839 5.827685 48 H 7.844551 8.946669 8.938738 7.825225 6.543107 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385003 0.000000 30 C 2.442929 2.786011 2.380964 1.390395 0.000000 31 C 1.394850 2.378989 2.720685 2.393949 1.384264 32 H 5.566413 5.501343 6.282367 7.050962 7.102880 33 H 3.044454 3.530982 3.905971 3.892892 3.446269 34 H 3.196978 3.608834 4.993277 5.876862 5.635205 35 H 2.757766 4.039460 4.998020 5.054773 4.098647 36 H 7.296666 8.316935 9.605583 10.030649 9.208048 37 H 8.305023 9.119940 10.488644 11.129187 10.479321 38 H 10.015540 10.600439 11.984690 12.809210 12.338366 39 H 8.135340 8.179779 9.467689 10.597805 10.570833 40 H 5.900568 6.141401 7.484822 8.489594 8.322656 41 H 2.145865 1.081632 2.146132 3.402913 3.867537 42 H 3.907952 3.404625 2.147428 1.083163 2.162383 43 H 3.410008 3.868919 3.377557 2.162362 1.083404 44 H 2.750597 3.990179 4.925364 4.984270 4.056084 45 H 3.461285 4.469478 5.690295 6.121126 5.430086 46 H 3.332349 3.678519 4.771454 5.477225 5.249505 47 H 4.010732 4.743372 5.667650 5.991300 5.427257 48 H 2.669094 3.205858 3.957368 4.272332 3.877611 31 32 33 34 35 31 C 0.000000 32 H 6.408533 0.000000 33 H 2.985858 4.162235 0.000000 34 H 4.435173 5.012130 4.928426 0.000000 35 H 2.823039 7.125871 4.723117 3.494244 0.000000 36 H 7.844567 8.822831 8.540322 5.240415 5.211892 37 H 9.100574 8.398379 9.217916 5.625490 6.805931 38 H 10.991405 9.119592 10.834819 7.001935 8.928505 39 H 9.425203 7.400220 9.455636 4.997908 8.072656 40 H 7.126331 6.512628 7.556315 2.755475 5.623724 41 H 3.366943 5.160169 4.110618 3.168620 4.522075 42 H 3.386793 7.810710 4.654999 6.930174 6.062184 43 H 2.135499 7.895943 3.966615 6.556837 4.571279 44 H 2.819368 5.160272 2.701144 3.632156 2.565128 45 H 4.112971 4.601899 3.798850 2.537885 3.069270 46 H 4.259612 7.385782 6.174279 2.651882 3.061320 47 H 4.434046 8.584124 6.759014 3.894234 2.513377 48 H 3.078346 7.835019 5.639236 3.746393 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.336557 0.000000 38 H 4.726991 2.457848 0.000000 39 H 6.291366 4.956955 4.302718 0.000000 40 H 4.746967 4.297678 4.956359 2.472526 0.000000 41 H 8.220860 8.792402 10.068742 7.338569 5.459810 42 H 11.094603 12.212270 13.880644 11.576529 9.511214 43 H 9.717234 11.122354 13.085529 11.532148 9.240406 44 H 5.986911 7.000662 8.946539 8.243327 6.076180 45 H 4.834087 5.445661 7.241019 6.599496 4.560436 46 H 5.818130 6.900174 8.476684 6.381116 4.040894 47 H 5.393648 7.007552 8.908125 7.554771 5.156610 48 H 6.714650 8.126158 9.937327 8.086426 5.700540 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950527 2.518963 0.000000 44 H 4.472811 5.981143 4.536027 0.000000 45 H 4.538797 7.176262 6.086234 1.772238 0.000000 46 H 3.517969 6.437323 6.084097 4.762089 4.409472 47 H 4.912073 6.911016 6.007940 4.909362 4.851840 48 H 3.563565 5.173776 4.576119 4.425123 4.755298 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774415 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320447 0.0729777 0.0655365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5075261833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4650718272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000252 -0.000112 0.000147 Rot= 1.000000 0.000003 0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3665 3568. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3665 3568. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000494 0.000002869 0.000003121 2 9 -0.000001861 0.000003844 0.000003465 3 9 -0.000001852 0.000000914 -0.000000082 4 8 -0.000000294 -0.000001184 -0.000002681 5 7 -0.000009668 -0.000010619 0.000000154 6 7 0.000005908 0.000004320 -0.000001047 7 7 0.000001958 -0.000006182 0.000001328 8 7 0.000000748 0.000001762 0.000001431 9 7 0.000000847 -0.000001937 0.000000122 10 6 0.000005681 0.000001427 -0.000000193 11 6 0.000005803 0.000005714 0.000003875 12 6 0.000002650 -0.000001207 -0.000002198 13 6 -0.000000283 0.000002409 0.000003118 14 6 0.000000543 0.000002197 -0.000001309 15 6 -0.000003223 0.000000334 0.000001395 16 6 0.000000897 -0.000002846 -0.000000575 17 6 -0.000002270 -0.000000248 0.000001155 18 6 0.000000204 0.000001916 -0.000001460 19 6 -0.000000501 -0.000005444 -0.000004849 20 6 -0.000001648 -0.000000881 0.000000049 21 6 -0.000000100 0.000000191 -0.000000730 22 6 0.000000818 -0.000002069 -0.000000738 23 6 -0.000000028 -0.000000211 0.000002754 24 6 -0.000001387 -0.000000666 -0.000002392 25 6 0.000000445 -0.000001905 -0.000002455 26 6 0.000000826 0.000001048 -0.000000673 27 6 -0.000000851 0.000000734 -0.000000689 28 6 -0.000001334 -0.000000450 -0.000001454 29 6 0.000000515 0.000001848 0.000000565 30 6 0.000000435 0.000001201 -0.000001066 31 6 0.000001772 -0.000002567 0.000000161 32 1 0.000000696 -0.000002395 -0.000001704 33 1 0.000000669 -0.000000084 -0.000001418 34 1 -0.000000595 0.000000808 0.000000589 35 1 -0.000000581 0.000001650 0.000001180 36 1 0.000001100 0.000000377 0.000001022 37 1 0.000000060 0.000000145 0.000000633 38 1 0.000000875 -0.000001184 -0.000000643 39 1 -0.000000336 -0.000002449 -0.000001520 40 1 -0.000000905 -0.000000647 -0.000000524 41 1 -0.000001396 -0.000000511 0.000000528 42 1 -0.000000517 0.000000612 0.000000750 43 1 -0.000000795 0.000002401 0.000001787 44 1 -0.000000031 0.000000871 0.000000343 45 1 0.000001444 0.000001162 0.000000676 46 1 -0.000001840 0.000001977 0.000000327 47 1 -0.000001152 0.000001641 0.000000001 48 1 -0.000000952 0.000001313 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010619 RMS 0.000002267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006499 RMS 0.000001119 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 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 80 174 175 176 177 178 179 180 181 DE= -2.90D-08 DEPred=-3.18D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.53D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00001 0.00076 0.00131 0.00164 Eigenvalues --- 0.00362 0.00492 0.00598 0.00778 0.00979 Eigenvalues --- 0.01091 0.01321 0.01422 0.01546 0.01686 Eigenvalues --- 0.01795 0.01863 0.01971 0.02026 0.02076 Eigenvalues --- 0.02125 0.02140 0.02158 0.02192 0.02195 Eigenvalues --- 0.02242 0.02255 0.02372 0.02417 0.02499 Eigenvalues --- 0.02607 0.02736 0.02932 0.03441 0.03782 Eigenvalues --- 0.03832 0.04028 0.04326 0.04479 0.05000 Eigenvalues --- 0.05082 0.05224 0.05398 0.05548 0.05747 Eigenvalues --- 0.06923 0.07401 0.07895 0.08624 0.08763 Eigenvalues --- 0.09980 0.11051 0.11792 0.12070 0.12945 Eigenvalues --- 0.13667 0.13758 0.14273 0.14383 0.14807 Eigenvalues --- 0.15307 0.15648 0.15767 0.15825 0.15982 Eigenvalues --- 0.16289 0.16587 0.17527 0.18328 0.18530 Eigenvalues --- 0.19027 0.19524 0.20396 0.20958 0.21465 Eigenvalues --- 0.21915 0.22058 0.22382 0.22739 0.23314 Eigenvalues --- 0.23504 0.24498 0.24645 0.24767 0.25931 Eigenvalues --- 0.26728 0.27117 0.27378 0.28713 0.29571 Eigenvalues --- 0.29897 0.30467 0.31496 0.32393 0.32765 Eigenvalues --- 0.33854 0.34036 0.34355 0.34459 0.34717 Eigenvalues --- 0.34941 0.35202 0.35386 0.35510 0.35547 Eigenvalues --- 0.35598 0.35659 0.35760 0.35947 0.36155 Eigenvalues --- 0.36583 0.37193 0.37624 0.38174 0.39041 Eigenvalues --- 0.40284 0.41399 0.41800 0.42525 0.42913 Eigenvalues --- 0.44022 0.44329 0.45201 0.45640 0.46481 Eigenvalues --- 0.46675 0.47506 0.47632 0.48258 0.49549 Eigenvalues --- 0.49921 0.50258 0.51547 0.53505 0.56115 Eigenvalues --- 0.58329 0.64654 1.16561 Eigenvalue 1 is 3.92D-09 Eigenvector: D6 D7 D5 D63 D65 1 0.33548 0.32294 0.32071 -0.29895 -0.29005 D67 D64 D66 D68 D19 1 -0.28691 -0.20128 -0.19238 -0.18924 0.15905 Eigenvalue 2 is 5.94D-06 Eigenvector: D58 D61 D57 D60 D5 1 -0.25243 -0.25222 -0.23398 -0.23377 -0.23233 D6 D55 D7 D59 D62 1 -0.22835 -0.22759 -0.22736 -0.22206 -0.22185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-6.69491087D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.11577 0.00846 0.00627 0.84283 0.02667 Iteration 1 RMS(Cart)= 0.00031491 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 3.27609 0.00000 0.00001 -0.00004 -0.00002 3.27607 R2 3.24695 0.00000 0.00000 -0.00001 -0.00001 3.24694 R3 2.56045 0.00000 0.00001 -0.00001 0.00000 2.56045 R4 2.54049 0.00000 0.00000 0.00003 0.00002 2.54051 R5 2.65315 0.00000 0.00000 -0.00002 -0.00002 2.65313 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00000 0.00001 0.00001 0.00001 2.55542 R8 2.54071 0.00000 0.00001 0.00000 0.00001 2.54072 R9 2.73487 0.00000 0.00000 -0.00002 -0.00003 2.73484 R10 2.49443 0.00000 0.00000 0.00002 0.00002 2.49445 R11 2.56899 0.00000 -0.00001 -0.00002 -0.00003 2.56896 R12 2.49653 0.00000 -0.00001 0.00001 0.00000 2.49654 R13 2.46184 0.00000 0.00000 0.00001 0.00001 2.46185 R14 2.60710 0.00000 0.00000 0.00002 0.00001 2.60711 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 -0.00001 -0.00002 2.04236 R17 2.04183 0.00000 0.00000 0.00002 0.00002 2.04186 R18 2.93585 0.00000 -0.00001 -0.00004 -0.00006 2.93579 R19 2.06064 0.00000 0.00001 0.00002 0.00002 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00002 2.88415 R23 2.90168 0.00000 0.00000 -0.00003 -0.00003 2.90165 R24 2.84673 0.00000 0.00001 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00000 -0.00002 -0.00002 2.06392 R26 2.06356 0.00000 0.00000 0.00002 0.00002 2.06358 R27 2.06433 0.00000 0.00000 -0.00002 -0.00002 2.06432 R28 2.06411 0.00000 0.00000 -0.00001 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00003 0.00002 2.58135 R30 2.04045 0.00000 0.00000 0.00002 0.00002 2.04047 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78683 R32 2.71285 0.00000 0.00000 0.00002 0.00002 2.71286 R33 2.64589 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64512 0.00000 0.00000 0.00003 0.00003 2.64515 R35 2.61840 0.00000 0.00000 0.00001 0.00002 2.61841 R36 2.04930 0.00000 0.00000 -0.00002 -0.00001 2.04928 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64380 R40 2.61944 0.00000 0.00000 -0.00002 -0.00002 2.61942 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 -0.00001 -0.00005 -0.00005 2.63583 R45 2.61795 0.00000 0.00000 -0.00002 -0.00002 2.61793 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61728 0.00000 0.00000 0.00003 0.00003 2.61730 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61588 0.00000 0.00000 0.00001 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00002 0.00002 1.56317 A2 1.86169 0.00000 -0.00001 0.00004 0.00003 1.86171 A3 1.91282 -0.00001 -0.00002 -0.00003 -0.00005 1.91277 A4 2.11194 0.00001 0.00001 0.00007 0.00008 2.11202 A5 2.25651 0.00000 0.00000 -0.00003 -0.00002 2.25648 A6 1.78806 0.00000 0.00001 0.00002 0.00003 1.78809 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 -0.00002 -0.00003 1.95790 A9 2.00929 0.00000 0.00000 -0.00001 -0.00001 2.00927 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15122 0.00000 0.00000 0.00003 0.00003 2.15125 A12 1.92898 0.00000 0.00001 0.00002 0.00003 1.92901 A13 2.14434 0.00000 0.00000 -0.00004 -0.00004 2.14429 A14 2.20985 0.00000 -0.00001 0.00002 0.00001 2.20986 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 -0.00002 -0.00002 1.90150 A17 1.85947 0.00000 0.00000 0.00009 0.00009 1.85956 A18 1.93092 0.00000 -0.00001 -0.00001 -0.00001 1.93090 A19 1.91783 0.00000 0.00001 -0.00002 -0.00001 1.91782 A20 1.89739 0.00000 0.00000 -0.00003 -0.00004 1.89735 A21 1.91400 0.00000 0.00000 0.00001 0.00001 1.91401 A22 1.92941 0.00000 0.00000 0.00004 0.00004 1.92945 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91525 0.00000 0.00001 -0.00004 -0.00003 1.91522 A25 1.90795 0.00000 -0.00001 0.00000 -0.00001 1.90794 A26 1.92740 0.00000 0.00001 -0.00001 0.00000 1.92740 A27 1.94382 0.00000 -0.00001 0.00002 0.00001 1.94384 A28 1.92669 0.00000 0.00001 -0.00003 -0.00002 1.92668 A29 1.88489 0.00000 0.00001 -0.00002 -0.00001 1.88488 A30 1.91495 0.00000 -0.00002 0.00001 0.00000 1.91495 A31 1.90246 0.00000 0.00001 -0.00002 -0.00001 1.90245 A32 1.88984 0.00000 0.00000 0.00004 0.00004 1.88987 A33 1.92244 0.00000 -0.00002 0.00002 0.00000 1.92244 A34 1.92575 0.00000 0.00001 -0.00005 -0.00004 1.92571 A35 1.92864 0.00000 0.00000 0.00001 0.00001 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00000 1.89887 A37 1.89638 0.00000 -0.00001 0.00001 0.00001 1.89639 A38 1.89102 0.00000 0.00000 0.00002 0.00002 1.89104 A39 1.98468 0.00000 0.00000 0.00002 0.00001 1.98469 A40 2.14568 0.00000 -0.00001 0.00003 0.00002 2.14570 A41 2.15274 0.00000 0.00001 -0.00004 -0.00003 2.15271 A42 1.92598 0.00000 0.00000 -0.00002 -0.00003 1.92595 A43 2.11006 0.00000 0.00002 -0.00001 0.00001 2.11007 A44 2.24692 0.00000 -0.00001 0.00003 0.00002 2.24694 A45 1.99293 0.00000 0.00001 0.00001 0.00002 1.99295 A46 2.08172 0.00000 0.00000 -0.00002 -0.00002 2.08171 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00002 0.00002 2.11351 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00001 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10006 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08812 0.00000 0.00000 -0.00001 -0.00001 2.08811 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00001 0.00001 2.09549 A57 2.09187 0.00000 0.00000 0.00004 0.00004 2.09191 A58 2.09324 0.00000 0.00000 -0.00006 -0.00006 2.09318 A59 2.09807 0.00000 0.00000 0.00002 0.00002 2.09809 A60 2.08823 0.00000 0.00000 -0.00001 0.00000 2.08823 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09969 0.00000 0.00000 0.00001 0.00001 2.09970 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A66 2.09900 0.00000 0.00000 -0.00003 -0.00003 2.09897 A67 2.13986 0.00000 0.00000 0.00001 0.00001 2.13987 A68 2.04390 0.00000 0.00000 0.00002 0.00002 2.04391 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08863 0.00000 -0.00001 -0.00001 -0.00002 2.08861 A71 2.10145 0.00000 0.00001 0.00001 0.00002 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00001 0.00000 2.07596 A74 2.13795 0.00000 0.00000 -0.00001 -0.00001 2.13794 A75 2.06227 0.00000 0.00000 -0.00001 -0.00001 2.06226 A76 2.10203 0.00000 0.00000 0.00000 -0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00001 0.00002 2.11891 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00001 2.11852 A80 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14122 0.00000 -0.00003 -0.00011 -0.00014 3.14108 A85 3.14229 0.00000 -0.00003 -0.00017 -0.00020 3.14209 D1 0.00015 0.00000 -0.00002 -0.00009 -0.00011 0.00003 D2 3.12792 0.00000 -0.00004 0.00004 0.00000 3.12792 D3 0.00811 0.00000 0.00002 0.00006 0.00007 0.00818 D4 -3.11272 0.00000 0.00003 -0.00001 0.00001 -3.11271 D5 1.25642 0.00000 -0.00009 0.00046 0.00037 1.25679 D6 -0.85759 0.00000 -0.00010 0.00048 0.00038 -0.85721 D7 -2.95819 0.00000 -0.00010 0.00046 0.00036 -2.95783 D8 0.00533 0.00000 -0.00002 -0.00004 -0.00005 0.00527 D9 3.08618 0.00000 -0.00001 0.00003 0.00002 3.08620 D10 -0.00649 0.00000 0.00002 0.00001 0.00003 -0.00645 D11 -3.14110 0.00000 -0.00002 0.00002 0.00000 -3.14110 D12 -3.08080 0.00000 0.00002 -0.00007 -0.00005 -3.08085 D13 0.06777 0.00000 -0.00003 -0.00006 -0.00009 0.06769 D14 -1.58728 0.00000 0.00000 0.00012 0.00012 -1.58716 D15 2.55414 0.00000 0.00000 0.00015 0.00015 2.55429 D16 0.51007 0.00000 0.00000 0.00015 0.00016 0.51022 D17 1.48036 0.00000 0.00000 0.00021 0.00021 1.48057 D18 -0.66141 0.00000 0.00001 0.00023 0.00024 -0.66117 D19 -2.70548 0.00000 0.00001 0.00024 0.00024 -2.70524 D20 -0.00265 0.00000 0.00000 0.00005 0.00006 -0.00259 D21 3.13201 0.00000 0.00001 0.00006 0.00007 3.13208 D22 -0.00106 0.00000 0.00001 -0.00005 -0.00004 -0.00110 D23 -3.13558 0.00000 0.00000 -0.00005 -0.00005 -3.13564 D24 0.00447 0.00000 -0.00002 0.00002 0.00000 0.00448 D25 3.13876 0.00000 0.00003 0.00001 0.00004 3.13880 D26 -0.00838 0.00000 0.00002 0.00010 0.00012 -0.00826 D27 -3.13609 0.00000 0.00004 -0.00003 0.00000 -3.13608 D28 0.01504 0.00000 -0.00001 -0.00006 -0.00006 0.01498 D29 -3.13658 0.00000 -0.00003 -0.00005 -0.00008 -3.13666 D30 0.94802 0.00000 0.00000 0.00007 0.00007 0.94808 D31 3.07056 0.00000 0.00000 0.00010 0.00010 3.07066 D32 -1.09642 0.00000 0.00001 0.00006 0.00007 -1.09636 D33 3.07301 0.00000 0.00000 0.00004 0.00003 3.07304 D34 -1.08764 0.00000 0.00000 0.00006 0.00006 -1.08757 D35 1.02857 0.00000 0.00001 0.00003 0.00003 1.02860 D36 -1.11494 0.00000 0.00000 -0.00003 -0.00003 -1.11497 D37 1.00760 0.00000 0.00000 0.00000 0.00000 1.00760 D38 3.12380 0.00000 0.00001 -0.00004 -0.00003 3.12377 D39 -1.04024 0.00000 0.00001 -0.00001 0.00001 -1.04023 D40 1.09154 0.00000 0.00000 0.00000 0.00000 1.09154 D41 -3.12862 0.00000 0.00001 0.00002 0.00003 -3.12859 D42 3.12967 0.00000 0.00001 -0.00002 -0.00001 3.12966 D43 -1.02173 0.00000 -0.00001 -0.00001 -0.00002 -1.02175 D44 1.04129 0.00000 0.00000 0.00001 0.00001 1.04130 D45 1.02521 0.00000 0.00001 0.00002 0.00003 1.02524 D46 -3.12620 0.00000 -0.00001 0.00003 0.00002 -3.12618 D47 -1.06317 0.00000 0.00000 0.00004 0.00005 -1.06312 D48 -0.02967 0.00000 -0.00006 -0.00003 -0.00009 -0.02976 D49 -3.13885 0.00000 -0.00002 0.00002 0.00000 -3.13885 D50 2.04282 0.00000 -0.00007 -0.00002 -0.00008 2.04273 D51 -1.06636 0.00000 -0.00003 0.00004 0.00001 -1.06636 D52 -2.13155 0.00000 -0.00006 -0.00008 -0.00013 -2.13168 D53 1.04246 0.00000 -0.00002 -0.00002 -0.00004 1.04241 D54 1.00612 0.00000 0.00001 -0.00004 -0.00003 1.00609 D55 3.10286 0.00000 0.00001 -0.00007 -0.00005 3.10281 D56 -1.08937 0.00000 0.00003 -0.00007 -0.00005 -1.08942 D57 -1.13243 0.00000 0.00001 -0.00003 -0.00002 -1.13244 D58 0.96431 0.00000 0.00001 -0.00005 -0.00004 0.96428 D59 3.05527 0.00000 0.00003 -0.00006 -0.00003 3.05524 D60 3.08405 0.00000 0.00002 -0.00007 -0.00005 3.08400 D61 -1.10240 0.00000 0.00002 -0.00009 -0.00007 -1.10247 D62 0.98856 0.00000 0.00003 -0.00010 -0.00006 0.98849 D63 2.36889 0.00000 0.00013 -0.00043 -0.00030 2.36859 D64 -0.78785 0.00000 0.00011 -0.00029 -0.00017 -0.78803 D65 -1.76561 0.00000 0.00012 -0.00042 -0.00030 -1.76591 D66 1.36083 0.00000 0.00010 -0.00027 -0.00017 1.36066 D67 0.30890 0.00000 0.00011 -0.00041 -0.00030 0.30860 D68 -2.84785 0.00000 0.00010 -0.00027 -0.00017 -2.84801 D69 -0.01463 0.00000 -0.00001 -0.00001 -0.00002 -0.01465 D70 3.13786 0.00000 0.00002 -0.00003 -0.00001 3.13785 D71 3.10413 0.00000 -0.00002 0.00006 0.00004 3.10417 D72 -0.02657 0.00000 0.00001 0.00005 0.00006 -0.02651 D73 2.83226 0.00000 -0.00007 0.00008 0.00001 2.83227 D74 -0.30733 0.00000 -0.00007 0.00008 0.00002 -0.30732 D75 -0.32073 0.00000 -0.00010 0.00010 0.00000 -0.32073 D76 2.82287 0.00000 -0.00010 0.00009 0.00000 2.82286 D77 3.13209 0.00000 0.00000 0.00004 0.00004 3.13213 D78 -0.02835 0.00000 0.00000 -0.00004 -0.00004 -0.02839 D79 -0.01149 0.00000 -0.00001 0.00005 0.00004 -0.01145 D80 3.11125 0.00000 -0.00001 -0.00004 -0.00004 3.11121 D81 -3.13572 0.00000 0.00000 0.00004 0.00003 -3.13569 D82 -0.00036 0.00000 0.00000 -0.00003 -0.00003 -0.00038 D83 0.00783 0.00000 0.00000 0.00003 0.00003 0.00787 D84 -3.13999 0.00000 0.00000 -0.00003 -0.00002 -3.14001 D85 0.00727 0.00000 0.00001 -0.00009 -0.00008 0.00719 D86 3.13913 0.00000 0.00000 -0.00004 -0.00004 3.13909 D87 -3.11573 0.00000 0.00001 -0.00001 0.00000 -3.11572 D88 0.01614 0.00000 0.00000 0.00004 0.00004 0.01618 D89 3.13837 0.00000 0.00000 0.00008 0.00008 3.13845 D90 0.00070 0.00000 0.00000 0.00005 0.00005 0.00074 D91 0.00649 0.00000 0.00001 0.00003 0.00004 0.00652 D92 -3.13119 0.00000 0.00001 0.00000 0.00001 -3.13118 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D94 0.00260 0.00000 -0.00001 -0.00003 -0.00004 0.00257 D95 -0.00430 0.00000 0.00000 0.00003 0.00003 -0.00427 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D97 -0.00003 0.00000 0.00001 -0.00007 -0.00007 -0.00010 D98 -3.13537 0.00000 0.00000 -0.00001 -0.00001 -3.13538 D99 3.13857 0.00000 0.00000 -0.00004 -0.00004 3.13854 D100 0.00323 0.00000 0.00000 0.00002 0.00002 0.00326 D101 -3.10934 0.00000 0.00004 0.00003 0.00007 -3.10926 D102 0.02666 0.00000 0.00003 -0.00001 0.00002 0.02668 D103 0.00158 0.00000 0.00001 -0.00002 -0.00001 0.00157 D104 3.13758 0.00000 -0.00001 -0.00006 -0.00007 3.13751 D105 -0.02269 0.00000 -0.00001 0.00004 0.00004 -0.02265 D106 3.10823 0.00000 -0.00004 0.00003 0.00000 3.10822 D107 -3.13284 0.00000 0.00003 0.00010 0.00013 -3.13271 D108 -0.00192 0.00000 0.00000 0.00008 0.00008 -0.00183 D109 3.13946 0.00000 -0.00002 -0.00008 -0.00010 3.13936 D110 -0.00022 0.00000 0.00000 -0.00004 -0.00005 -0.00027 D111 0.00350 0.00000 -0.00001 -0.00004 -0.00004 0.00346 D112 -3.13618 0.00000 0.00001 0.00000 0.00001 -3.13616 D113 -3.14059 0.00000 0.00002 0.00008 0.00009 -3.14049 D114 0.00029 0.00000 0.00001 0.00008 0.00009 0.00038 D115 -0.00091 0.00000 0.00000 0.00004 0.00004 -0.00088 D116 3.13996 0.00000 0.00000 0.00004 0.00003 3.13999 D117 0.00061 0.00000 0.00001 0.00003 0.00003 0.00065 D118 3.14119 0.00000 -0.00002 -0.00002 -0.00003 3.14116 D119 -3.14026 0.00000 0.00001 0.00003 0.00004 -3.14022 D120 0.00033 0.00000 -0.00001 -0.00002 -0.00003 0.00030 D121 3.13193 0.00000 -0.00003 -0.00010 -0.00014 3.13179 D122 0.00082 0.00000 -0.00001 -0.00009 -0.00010 0.00073 D123 -0.00867 0.00000 -0.00001 -0.00006 -0.00007 -0.00875 D124 -3.13978 0.00000 0.00002 -0.00005 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001286 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-1.302376D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992359 7.929967 6.676708 2 9 0 -2.010177 10.811871 2.836153 3 9 0 2.407071 9.473080 -0.004343 4 8 0 1.072853 8.393588 4.466501 5 7 0 1.119434 11.166299 5.085522 6 7 0 2.148888 10.902840 5.921856 7 7 0 2.708889 12.540670 4.466481 8 7 0 -0.511070 7.358934 6.486053 9 7 0 3.787650 4.281521 11.980400 10 6 0 3.073031 11.751499 5.511794 11 6 0 1.473742 12.137991 4.226491 12 6 0 -0.104239 10.395781 5.143500 13 6 0 -0.064797 9.168917 4.191250 14 6 0 -1.365128 8.318837 4.371115 15 6 0 -1.373090 7.103057 3.433276 16 6 0 -1.498621 7.859684 5.799642 17 6 0 -2.208784 7.238759 8.040700 18 6 0 -0.890628 7.009266 7.765518 19 6 0 2.996721 4.744623 11.269752 20 6 0 0.109856 6.431254 8.681899 21 6 0 -0.107887 6.401696 10.064698 22 6 0 0.832969 5.846473 10.917001 23 6 0 2.017010 5.317503 10.390616 24 6 0 2.250420 5.349628 9.011558 25 6 0 1.300243 5.903754 8.168059 26 6 0 0.060134 9.652905 2.749197 27 6 0 1.185240 9.327100 1.993959 28 6 0 1.309294 9.802082 0.698507 29 6 0 0.347873 10.602578 0.104245 30 6 0 -0.780238 10.933902 0.846402 31 6 0 -0.902521 10.458147 2.140583 32 1 0 4.041913 11.807533 5.987392 33 1 0 0.809516 12.516203 3.462785 34 1 0 0.910015 7.951385 5.318845 35 1 0 -2.220149 8.955942 4.134702 36 1 0 -2.757021 7.025933 8.946260 37 1 0 -1.010493 6.830288 10.486131 38 1 0 0.658913 5.829043 11.986669 39 1 0 3.168916 4.940291 8.606822 40 1 0 1.474944 5.925193 7.098880 41 1 0 1.959537 8.708014 2.426535 42 1 0 0.479732 10.956771 -0.910849 43 1 0 -1.564347 11.557028 0.433305 44 1 0 -0.944218 11.046209 4.897592 45 1 0 -0.211663 10.060852 6.175566 46 1 0 -0.492861 6.482650 3.614257 47 1 0 -2.268815 6.500525 3.600443 48 1 0 -1.365061 7.424940 2.389534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901012 0.000000 3 F 8.727628 5.419674 0.000000 4 O 4.650366 4.243961 4.788934 0.000000 5 N 5.469237 3.870368 5.516497 2.841352 0.000000 6 N 5.986668 5.179542 6.101697 3.093906 1.352272 7 N 7.658192 5.283587 5.430421 4.458127 2.190542 8 N 2.553277 5.243269 7.423638 2.767293 4.372191 9 N 9.349269 12.644268 13.133634 8.985427 10.102419 10 C 7.262926 5.820736 6.005203 4.045852 2.083437 11 C 6.607352 3.978609 5.086532 3.773443 1.344491 12 C 4.095388 3.021520 5.801581 2.419225 1.447216 13 C 4.035235 2.884457 4.879103 1.403975 2.488305 14 C 2.848660 2.997902 5.891213 2.440991 3.845967 15 C 3.718288 3.810215 5.632393 2.952230 5.045050 16 C 1.733621 4.214186 7.179395 2.945300 4.277601 17 C 1.718206 6.316160 9.540494 4.987751 5.935964 18 C 2.539778 6.325491 8.792948 4.081068 5.338881 19 C 8.192164 11.532828 12.239739 7.956157 9.110808 20 C 3.986311 7.606385 9.485816 4.748441 6.031071 21 C 4.704707 8.678722 10.823308 6.058184 6.999996 22 C 6.078993 9.901452 11.614897 6.939329 7.898655 23 C 6.761054 10.172326 11.201613 6.741577 7.947205 24 C 6.292567 9.280324 9.915335 5.595525 7.108203 25 C 4.975550 7.967290 8.986284 4.466823 6.101565 26 C 5.264179 2.374227 3.622490 2.358095 2.978405 27 C 6.429032 3.622779 2.346784 2.645286 3.597881 28 C 7.599205 4.075302 1.344380 4.029583 4.598156 29 C 7.842020 3.614903 2.351140 4.943128 5.072102 30 C 6.921674 2.342381 3.607867 4.795024 4.651118 31 C 5.597816 1.354932 4.065030 3.684345 3.641764 32 H 8.061740 6.895610 6.635003 4.773201 3.124969 33 H 6.768834 3.353816 4.881983 4.251205 2.133440 34 H 4.131921 4.782642 5.735248 0.973935 3.230165 35 H 2.847934 2.274816 6.229791 3.357111 4.116133 36 H 2.454288 7.226653 10.619307 6.050343 6.861109 37 H 4.432695 8.681851 11.345226 6.558977 7.245975 38 H 6.778006 10.755676 12.653831 7.956203 8.736373 39 H 7.115112 9.726206 9.761083 5.784548 7.440638 40 H 4.914687 7.361829 7.994506 3.630987 5.625761 41 H 6.571956 4.511389 2.587427 2.246450 3.717412 42 H 8.876259 4.501185 2.595713 5.986451 6.034036 43 H 7.360358 2.554937 4.506278 5.764447 5.385024 44 H 4.131719 2.332534 6.142870 3.360181 2.075668 45 H 3.538938 3.866570 6.737545 2.711208 2.045000 46 H 4.209611 4.652940 5.517839 2.613325 5.167270 47 H 3.468462 4.386199 6.610180 3.937066 5.954422 48 H 4.613352 3.476629 4.914723 3.345967 5.238209 6 7 8 9 10 6 N 0.000000 7 N 2.261460 0.000000 8 N 4.466874 6.426289 0.000000 9 N 9.123232 11.217675 7.624783 0.000000 10 C 1.320005 1.359437 5.752355 9.907276 0.000000 11 C 2.203561 1.321110 5.646635 11.278360 2.087847 12 C 2.437115 3.601748 3.345205 9.963642 3.473998 13 C 3.301801 4.374677 2.956572 9.969897 4.273118 14 C 4.629274 5.867757 2.474629 10.037542 5.725520 15 C 5.747670 6.877332 3.182452 10.375338 6.759900 16 C 4.751847 6.433667 1.302754 8.885363 6.010747 17 C 6.074890 8.066523 2.305125 7.760394 7.393088 18 C 5.272350 7.378116 1.379624 6.862369 6.578651 19 C 8.200150 10.351120 6.482515 1.159764 9.069522 20 C 5.636539 7.864457 2.463307 5.387729 6.865492 21 C 6.520466 8.772756 3.726334 4.831176 7.711522 22 C 7.228414 9.483699 4.871065 3.508565 8.312850 23 C 7.154244 9.367401 5.079787 2.595350 8.143365 24 C 6.355686 8.519331 4.247507 3.509694 7.342274 25 C 5.545853 7.728816 2.868370 4.832471 6.662930 26 C 3.998874 4.278335 4.421840 11.311996 4.594953 27 C 4.340501 4.331501 5.189417 11.487358 4.670828 28 C 5.403699 4.863780 6.540518 12.802341 5.484408 29 C 6.097410 5.325383 7.210165 13.886357 6.163449 30 C 5.860117 5.278322 6.682702 13.750843 6.105901 31 C 4.879228 4.773781 5.351772 12.528783 5.370553 32 H 2.099121 2.151188 6.385010 9.624015 1.080770 33 H 3.231700 2.148400 6.122215 12.215934 3.147493 34 H 3.257225 5.002400 1.932060 8.131728 4.376841 35 H 5.106155 6.103750 3.316661 10.931553 6.142417 36 H 6.945889 8.964201 3.347806 7.718193 8.253244 37 H 6.884765 9.092769 4.065651 5.634823 8.101699 38 H 8.046453 10.285989 5.828054 3.490537 9.100960 39 H 6.618270 8.667168 4.887719 3.492540 7.482041 40 H 5.159124 7.226110 2.524960 5.646194 6.246484 41 H 4.131632 4.405923 4.940001 10.687010 4.474538 42 H 7.033836 6.032707 8.284943 14.889109 6.971882 43 H 6.658849 5.957735 7.441045 14.659887 6.879982 44 H 3.261438 3.970448 4.038171 10.877396 4.124679 45 H 2.519031 4.195246 2.736130 9.115441 3.753412 46 H 5.642866 6.904860 3.002568 9.651947 6.639052 47 H 6.654731 7.874701 3.486155 10.574896 7.730545 48 H 6.076259 6.861594 4.185107 11.332088 6.940050 11 12 13 14 15 11 C 0.000000 12 C 2.523139 0.000000 13 C 3.344211 1.553554 0.000000 14 C 4.760886 2.549532 1.563920 0.000000 15 C 5.838168 3.921337 2.560065 1.535489 0.000000 16 C 5.441843 2.967593 2.521282 1.506429 2.487555 17 C 7.218841 4.773851 4.810452 3.917164 4.684565 18 C 6.664742 4.354523 4.256933 3.669073 4.360033 19 C 10.324190 8.892834 8.891145 8.910215 9.277274 20 C 7.367340 5.318230 5.262246 4.931674 5.495316 21 C 8.336144 6.338053 6.492824 6.137831 6.787371 22 C 9.206341 7.409984 7.555153 7.334360 7.902648 23 C 9.209269 7.604000 7.589430 7.528695 7.942642 24 C 8.341581 6.780114 6.571344 6.589544 6.879067 25 C 7.377789 5.594535 5.323498 5.230068 5.568052 26 C 3.218127 2.512284 1.526228 2.538056 3.003968 27 C 3.601186 3.567134 2.532924 3.629303 3.682805 28 C 4.234405 4.701969 3.806347 4.779183 4.686030 29 C 4.540704 5.063721 4.350781 5.133812 5.127456 30 C 4.237364 4.383104 3.849031 4.427670 4.660339 31 C 3.580435 3.107838 2.563031 3.125048 3.626171 32 H 3.131369 4.460468 5.201297 6.634715 7.614320 33 H 1.080503 2.855861 3.535450 4.813732 5.836676 34 H 4.363336 2.652268 1.924607 2.491884 3.080195 35 H 4.876341 2.750979 2.166587 1.092180 2.154691 36 H 8.143017 5.731850 5.869461 4.953879 5.684559 37 H 8.574744 6.486736 6.781523 6.303568 7.067436 38 H 10.034299 8.262352 8.511585 8.263927 8.883282 39 H 8.594638 7.243653 6.916318 7.064937 7.216160 40 H 6.844668 5.128692 4.620266 4.608279 4.789083 41 H 3.903918 3.806524 2.724808 3.871207 3.833513 42 H 5.364289 6.108263 5.433631 6.185575 6.095529 43 H 4.894463 5.066197 4.698285 5.102149 5.373478 44 H 2.736585 1.090456 2.190098 2.809431 4.228073 45 H 3.309682 1.090356 2.180510 2.760641 4.197334 46 H 6.018741 4.219266 2.780682 2.169162 1.091999 47 H 6.795565 4.715871 3.510992 2.171830 1.092389 48 H 5.800523 4.242629 2.824593 2.173871 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431506 0.000000 18 C 2.226552 1.365989 0.000000 19 C 7.735232 6.613983 5.702609 0.000000 20 C 3.596529 2.537576 1.474728 4.227966 0.000000 21 C 4.717052 3.034965 2.503608 3.719763 1.400150 22 C 5.972997 4.411783 3.775542 2.453636 2.420855 23 C 6.316596 5.202947 4.267032 1.435586 2.792380 24 C 5.538239 4.939219 3.764731 2.454066 2.420868 25 C 4.155563 3.756558 2.486788 3.720500 1.399753 26 C 3.866597 6.243084 5.749457 10.262292 6.751183 27 C 4.882585 7.241798 6.556865 10.503375 7.366879 28 C 6.138311 8.535530 7.910886 11.839617 8.748467 29 C 6.585632 8.991056 8.552244 12.884122 9.541109 30 C 5.873795 8.212962 7.955446 12.697197 9.080810 31 C 4.527256 6.847054 6.598091 11.453828 7.747876 32 H 6.805753 8.010055 7.107395 8.881468 7.185111 33 H 5.698382 7.610444 7.192382 11.230764 8.047067 34 H 2.457865 4.200385 3.180583 7.074671 3.776398 35 H 2.120002 4.266810 4.328972 9.790807 5.699121 36 H 3.489974 1.079768 2.208586 6.611243 2.939815 37 H 4.822977 2.753704 2.729128 4.584957 2.160941 38 H 6.859867 5.077565 4.648884 2.674935 3.403767 39 H 6.179727 5.875637 4.633395 2.675656 3.403888 40 H 3.777878 4.022727 2.686178 4.594097 2.150701 41 H 4.904729 7.145100 6.286011 9.746113 6.909019 42 H 7.650915 10.058924 9.630162 13.902987 10.613101 43 H 6.517073 8.771271 8.654328 13.588260 9.854736 44 H 3.357826 5.096560 4.952251 9.790068 6.060517 45 H 2.577347 3.928285 3.507295 8.031610 4.422563 46 H 2.771945 4.807232 4.203392 8.590956 5.103617 47 H 2.697590 4.501608 4.416567 9.467173 5.611067 48 H 3.440302 5.716835 5.412862 10.250245 6.538857 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407672 1.399587 0.000000 24 C 2.788828 2.426260 1.399040 0.000000 25 C 2.414129 2.788962 2.407738 1.386139 0.000000 26 C 8.007194 9.044292 9.000909 7.907763 6.705078 27 C 8.681416 9.584338 9.341978 8.136435 7.060597 28 C 10.064619 10.967741 10.702770 9.477176 8.425630 29 C 10.819693 11.822502 11.684497 10.514438 9.381421 30 C 10.294169 11.397426 11.421933 10.345954 9.123456 31 C 8.937440 10.065037 10.149528 9.124050 7.869252 32 H 7.941558 8.374521 8.099945 7.352522 6.864887 33 H 9.045114 10.002559 10.063507 9.177412 8.130492 34 H 5.095172 5.981299 5.821137 4.711895 3.530310 35 H 6.793429 8.061632 8.386192 7.534933 6.162547 36 H 2.942530 4.261803 5.272216 5.280977 4.280919 37 H 1.084433 2.133517 3.385767 3.873019 3.401680 38 H 2.147065 1.083877 2.157194 3.407935 3.872812 39 H 3.872796 3.408041 2.156640 1.083976 2.147723 40 H 3.395363 3.872516 3.390966 2.142656 1.083570 41 H 8.242262 9.030260 8.655949 7.397696 6.423678 42 H 11.897757 12.889451 12.723508 11.533843 10.422705 43 H 11.021001 12.176430 12.284374 11.254808 9.999590 44 H 6.997852 8.150395 8.471143 7.718903 6.494490 45 H 5.340931 6.429110 6.725547 6.024976 4.851530 46 H 6.462426 7.449336 7.319566 6.159560 4.928230 47 H 6.816595 7.973761 8.116297 7.143403 5.827300 48 H 7.844467 8.946540 8.938512 7.824948 6.542874 26 27 28 29 30 26 C 0.000000 27 C 1.393699 0.000000 28 C 2.405822 1.385349 0.000000 29 C 2.824968 2.428796 1.385017 0.000000 30 C 2.442909 2.786001 2.380973 1.390398 0.000000 31 C 1.394822 2.378973 2.720685 2.393955 1.384269 32 H 5.566228 5.500967 6.281826 7.050480 7.102545 33 H 3.044545 3.531146 3.906080 3.892925 3.446223 34 H 3.196961 3.608768 4.993198 5.876809 5.635167 35 H 2.757730 4.039457 4.998035 5.054773 4.098608 36 H 7.296639 8.316927 9.605589 10.030653 9.208018 37 H 8.305033 9.119885 10.488592 11.129191 10.479363 38 H 10.015556 10.600362 11.984600 12.809192 12.338407 39 H 8.135418 8.179793 9.467663 10.597811 10.570871 40 H 5.900616 6.141426 7.484816 8.489590 8.322649 41 H 2.145847 1.081630 2.146131 3.402920 3.867526 42 H 3.907948 3.404626 2.147442 1.083169 2.162401 43 H 3.409982 3.868909 3.377570 2.162369 1.083404 44 H 2.750568 3.990115 4.925290 4.984224 4.056062 45 H 3.461257 4.469403 5.690206 6.121069 5.430053 46 H 3.332364 3.678626 4.771581 5.477301 5.249500 47 H 4.010752 4.743502 5.667837 5.991435 5.427286 48 H 2.669151 3.206045 3.957594 4.272479 3.877640 31 32 33 34 35 31 C 0.000000 32 H 6.408292 0.000000 33 H 2.985780 4.162240 0.000000 34 H 4.435142 5.012546 4.928755 0.000000 35 H 2.822990 7.125830 4.722902 3.494175 0.000000 36 H 7.844520 8.822930 8.540009 5.240396 5.211935 37 H 9.100615 8.398716 9.217888 5.625483 6.806051 38 H 10.991455 9.120218 10.835008 7.001948 8.928600 39 H 9.425263 7.401524 9.456338 4.998011 8.072629 40 H 7.126339 6.513575 7.556811 2.755562 5.623656 41 H 3.366914 5.159749 4.110798 3.168508 4.522066 42 H 3.386811 7.810164 4.655025 6.930121 6.062199 43 H 2.135499 7.895618 3.966484 6.556801 4.571221 44 H 2.819335 5.160308 2.700951 3.632296 2.564999 45 H 4.112932 4.602088 3.798781 2.538106 3.069197 46 H 4.259591 7.385819 6.174374 2.651577 3.061301 47 H 4.434041 8.584122 6.758954 3.893952 2.513340 48 H 3.078354 7.834990 5.639292 3.746195 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.727075 2.457850 0.000000 39 H 6.291411 4.956950 4.302716 0.000000 40 H 4.746996 4.297682 4.956373 2.472542 0.000000 41 H 8.220835 8.792271 10.068579 7.338548 5.459829 42 H 11.094623 12.212280 13.880622 11.576519 9.511202 43 H 9.717186 11.122416 13.085601 11.532189 9.240387 44 H 5.986701 7.000725 8.946725 8.243695 6.076415 45 H 4.833873 5.445700 7.241204 6.599959 4.560792 46 H 5.818232 6.900105 8.476501 6.380689 4.040496 47 H 5.393715 7.007483 8.907933 7.554276 5.156142 48 H 6.714717 8.126144 9.937221 8.086105 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287757 0.000000 43 H 4.950516 2.518992 0.000000 44 H 4.472703 5.981105 4.536007 0.000000 45 H 4.538668 7.176209 6.086202 1.772226 0.000000 46 H 3.518123 6.437413 6.084066 4.762011 4.409410 47 H 4.912233 6.911179 6.007934 4.909216 4.851707 48 H 3.563790 5.173936 4.576102 4.425049 4.755249 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774426 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729752 0.0655367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5093788977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4669242628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000148 0.000151 -0.000126 Rot= 1.000000 -0.000004 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 7.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3673 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 A.U. after 6 cycles NFock= 6 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 -0.000009798 -0.000002954 -0.000001192 2 9 -0.000007738 0.000002055 0.000002347 3 9 -0.000012427 0.000000955 0.000003086 4 8 0.000000234 -0.000010527 -0.000003603 5 7 0.000022478 0.000016944 0.000005531 6 7 0.000007463 -0.000009048 0.000003009 7 7 -0.000004968 -0.000004267 -0.000012108 8 7 -0.000013830 -0.000009824 0.000006520 9 7 -0.000002854 -0.000007854 -0.000008842 10 6 -0.000016715 -0.000012549 0.000009590 11 6 -0.000008269 0.000006997 -0.000008332 12 6 -0.000008751 0.000005907 0.000003341 13 6 -0.000007917 0.000001755 -0.000008524 14 6 0.000008296 -0.000000236 0.000001616 15 6 0.000005635 -0.000004751 0.000003415 16 6 0.000005861 0.000010380 -0.000001401 17 6 0.000011490 0.000003372 0.000000056 18 6 -0.000000094 0.000000184 0.000007059 19 6 -0.000004168 0.000012821 0.000010751 20 6 0.000008291 -0.000004947 -0.000003771 21 6 0.000010201 0.000005080 -0.000004741 22 6 -0.000004779 -0.000004657 -0.000005398 23 6 0.000012897 -0.000014853 -0.000006112 24 6 -0.000005199 0.000004032 0.000005354 25 6 -0.000015695 0.000000316 -0.000001412 26 6 0.000012672 -0.000008615 0.000015320 27 6 0.000003686 -0.000001380 -0.000000173 28 6 0.000000299 0.000007997 -0.000013200 29 6 0.000004642 -0.000004997 0.000002617 30 6 0.000005342 0.000003013 -0.000002034 31 6 -0.000007558 0.000008069 -0.000011826 32 1 0.000005078 0.000000335 0.000001689 33 1 0.000007533 -0.000000036 0.000003957 34 1 0.000000788 0.000005363 0.000005694 35 1 -0.000006365 0.000005055 0.000003550 36 1 0.000006075 0.000000699 -0.000004963 37 1 -0.000005243 0.000000616 0.000002623 38 1 0.000000838 -0.000001744 0.000000493 39 1 0.000002144 -0.000003988 -0.000003844 40 1 0.000000117 0.000000079 0.000000189 41 1 -0.000000188 -0.000001761 -0.000001113 42 1 -0.000001956 0.000000268 0.000005139 43 1 -0.000000521 0.000002627 0.000000854 44 1 0.000007108 -0.000002401 0.000002033 45 1 0.000009118 0.000004093 0.000002558 46 1 -0.000007460 0.000004622 -0.000001916 47 1 -0.000004900 -0.000003585 -0.000002368 48 1 -0.000000890 0.000001341 -0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022478 RMS 0.000006834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020026 RMS 0.000004270 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 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 80 174 175 176 177 178 179 180 181 182 DE= 1.38D-08 DEPred=-1.30D-09 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.19D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00061 0.00127 0.00232 Eigenvalues --- 0.00344 0.00369 0.00525 0.00911 0.00952 Eigenvalues --- 0.01110 0.01357 0.01457 0.01628 0.01705 Eigenvalues --- 0.01811 0.01958 0.01973 0.02011 0.02036 Eigenvalues --- 0.02099 0.02144 0.02149 0.02193 0.02206 Eigenvalues --- 0.02244 0.02266 0.02363 0.02422 0.02447 Eigenvalues --- 0.02678 0.02740 0.02875 0.03475 0.03579 Eigenvalues --- 0.03858 0.03985 0.04239 0.04489 0.05081 Eigenvalues --- 0.05190 0.05342 0.05520 0.05603 0.05800 Eigenvalues --- 0.06918 0.07472 0.07710 0.08624 0.08996 Eigenvalues --- 0.10331 0.11620 0.11939 0.12406 0.12985 Eigenvalues --- 0.13660 0.13795 0.14170 0.14558 0.14885 Eigenvalues --- 0.15305 0.15703 0.15801 0.15856 0.16255 Eigenvalues --- 0.16408 0.16821 0.17541 0.18077 0.18629 Eigenvalues --- 0.19120 0.19591 0.20376 0.21070 0.21533 Eigenvalues --- 0.21750 0.22047 0.22401 0.22725 0.23419 Eigenvalues --- 0.23485 0.24516 0.24607 0.24968 0.25923 Eigenvalues --- 0.26760 0.26889 0.27660 0.28452 0.29750 Eigenvalues --- 0.29921 0.30110 0.31549 0.32749 0.33174 Eigenvalues --- 0.33354 0.34044 0.34374 0.34438 0.34717 Eigenvalues --- 0.34885 0.35097 0.35433 0.35462 0.35524 Eigenvalues --- 0.35556 0.35635 0.35694 0.36000 0.36129 Eigenvalues --- 0.36697 0.37245 0.37432 0.37838 0.38820 Eigenvalues --- 0.40087 0.40725 0.41931 0.42495 0.43283 Eigenvalues --- 0.44055 0.44312 0.45278 0.45907 0.46244 Eigenvalues --- 0.46745 0.47322 0.47709 0.48053 0.49472 Eigenvalues --- 0.49987 0.50399 0.52154 0.53954 0.56031 Eigenvalues --- 0.58536 0.64809 1.15702 Eigenvalue 1 is 1.45D-08 Eigenvector: D67 D75 D68 D76 D65 1 0.26133 -0.23991 0.23450 -0.23446 0.22857 D63 D66 D64 D52 D61 1 0.22315 0.20174 0.19632 -0.16806 -0.15618 Eigenvalue 2 is 6.32D-06 Eigenvector: D6 D5 D7 D58 D57 1 -0.31220 -0.31011 -0.30407 -0.19988 -0.19181 D61 D60 D59 D55 D62 1 -0.19156 -0.18349 -0.18196 -0.17445 -0.17365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-9.11695130D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01838 0.19783 0.00140 0.00407 0.77832 Iteration 1 RMS(Cart)= 0.00030916 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27607 0.00000 0.00004 0.00000 0.00004 3.27611 R2 3.24694 0.00000 0.00001 -0.00001 0.00000 3.24694 R3 2.56045 0.00001 0.00001 0.00000 0.00002 2.56047 R4 2.54051 -0.00001 -0.00002 0.00001 -0.00002 2.54049 R5 2.65313 0.00000 0.00002 0.00002 0.00004 2.65316 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 -0.00001 0.00003 0.00002 2.55544 R8 2.54072 0.00000 0.00000 0.00001 0.00000 2.54072 R9 2.73484 0.00000 0.00002 0.00003 0.00006 2.73490 R10 2.49445 -0.00001 -0.00002 0.00000 -0.00002 2.49443 R11 2.56896 0.00001 0.00002 0.00000 0.00002 2.56898 R12 2.49654 -0.00001 -0.00001 0.00000 -0.00001 2.49653 R13 2.46185 0.00000 -0.00001 0.00000 0.00000 2.46184 R14 2.60711 -0.00001 -0.00001 0.00000 -0.00002 2.60709 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04186 -0.00001 -0.00002 0.00000 -0.00002 2.04183 R18 2.93579 0.00001 0.00004 0.00000 0.00004 2.93583 R19 2.06066 -0.00001 -0.00002 -0.00001 -0.00002 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90165 0.00001 0.00002 0.00000 0.00002 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06392 0.00001 0.00002 -0.00001 0.00002 2.06394 R26 2.06358 -0.00001 -0.00002 0.00000 -0.00002 2.06356 R27 2.06432 0.00001 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00001 0.00000 0.00000 2.06411 R29 2.58135 -0.00001 -0.00002 0.00000 -0.00003 2.58132 R30 2.04047 -0.00001 -0.00002 0.00000 -0.00002 2.04044 R31 2.78683 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71286 -0.00001 -0.00002 -0.00001 -0.00003 2.71284 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64589 R34 2.64515 -0.00001 -0.00003 0.00000 -0.00003 2.64512 R35 2.61841 0.00000 -0.00001 0.00001 -0.00001 2.61841 R36 2.04928 0.00001 0.00002 0.00000 0.00001 2.04929 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00001 0.00000 2.64380 R40 2.61942 0.00000 0.00002 0.00000 0.00002 2.61944 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63371 0.00001 0.00001 0.00001 0.00001 2.63372 R44 2.63583 0.00002 0.00005 0.00000 0.00005 2.63588 R45 2.61793 0.00001 0.00002 0.00000 0.00002 2.61795 R46 2.04398 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61730 -0.00001 -0.00003 0.00000 -0.00003 2.61727 R48 2.62747 -0.00001 -0.00001 -0.00001 -0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00002 2.04688 R50 2.61589 0.00000 -0.00001 0.00001 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56317 -0.00001 -0.00002 0.00000 -0.00002 1.56315 A2 1.86171 0.00000 -0.00004 -0.00002 -0.00006 1.86165 A3 1.91277 0.00001 0.00004 -0.00001 0.00003 1.91279 A4 2.11202 -0.00001 -0.00007 0.00001 -0.00006 2.11196 A5 2.25648 0.00000 0.00003 0.00000 0.00003 2.25651 A6 1.78809 -0.00001 -0.00002 0.00000 -0.00003 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95790 0.00001 0.00002 0.00001 0.00003 1.95794 A9 2.00927 0.00001 0.00001 0.00000 0.00002 2.00929 A10 2.12264 0.00000 0.00001 -0.00001 0.00001 2.12265 A11 2.15125 0.00000 -0.00002 0.00000 -0.00002 2.15123 A12 1.92901 -0.00001 -0.00003 0.00000 -0.00002 1.92899 A13 2.14429 0.00001 0.00004 -0.00001 0.00003 2.14432 A14 2.20986 0.00000 -0.00001 0.00001 -0.00001 2.20985 A15 1.95458 0.00001 0.00000 -0.00002 -0.00001 1.95457 A16 1.90150 0.00000 0.00002 -0.00001 0.00001 1.90151 A17 1.85956 -0.00001 -0.00009 0.00000 -0.00008 1.85948 A18 1.93090 0.00000 0.00001 0.00000 0.00001 1.93091 A19 1.91782 0.00000 0.00002 0.00003 0.00005 1.91787 A20 1.89735 0.00000 0.00003 0.00000 0.00003 1.89738 A21 1.91401 0.00000 -0.00001 0.00000 -0.00001 1.91400 A22 1.92945 0.00000 -0.00004 -0.00001 -0.00005 1.92940 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91522 0.00001 0.00004 0.00001 0.00005 1.91527 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92740 0.00000 0.00001 0.00000 0.00000 1.92740 A27 1.94384 0.00000 -0.00002 0.00000 -0.00002 1.94382 A28 1.92668 0.00001 0.00003 0.00000 0.00003 1.92670 A29 1.88488 0.00000 0.00002 0.00002 0.00003 1.88491 A30 1.91495 0.00000 -0.00001 -0.00001 -0.00003 1.91492 A31 1.90245 0.00000 0.00002 0.00000 0.00002 1.90247 A32 1.88987 0.00000 -0.00004 0.00000 -0.00003 1.88984 A33 1.92244 0.00000 -0.00001 0.00003 0.00002 1.92245 A34 1.92571 0.00001 0.00005 -0.00001 0.00004 1.92575 A35 1.92865 0.00000 -0.00001 -0.00002 -0.00002 1.92863 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89639 0.00000 -0.00001 0.00000 -0.00001 1.89638 A38 1.89104 0.00000 -0.00002 0.00000 -0.00002 1.89102 A39 1.98469 0.00000 -0.00002 -0.00001 -0.00002 1.98467 A40 2.14570 0.00000 -0.00003 0.00002 -0.00001 2.14569 A41 2.15271 0.00000 0.00004 -0.00001 0.00003 2.15274 A42 1.92595 0.00001 0.00002 0.00001 0.00003 1.92599 A43 2.11007 0.00000 0.00001 -0.00001 0.00000 2.11007 A44 2.24694 -0.00001 -0.00003 -0.00001 -0.00004 2.24690 A45 1.99295 0.00000 -0.00002 -0.00001 -0.00003 1.99293 A46 2.08171 0.00000 0.00002 0.00001 0.00003 2.08174 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11351 -0.00001 -0.00002 0.00001 -0.00002 2.11349 A49 2.09041 0.00000 0.00002 0.00000 0.00002 2.09043 A50 2.07927 0.00000 0.00000 -0.00001 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00001 0.00000 2.10639 A52 2.10006 0.00000 0.00000 0.00001 0.00001 2.10007 A53 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 A54 2.08811 0.00000 0.00001 0.00000 0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09549 0.00000 -0.00001 0.00001 -0.00001 2.09548 A57 2.09191 -0.00001 -0.00004 0.00000 -0.00004 2.09188 A58 2.09318 0.00001 0.00006 0.00000 0.00006 2.09324 A59 2.09809 0.00000 -0.00002 0.00000 -0.00002 2.09806 A60 2.08823 0.00000 0.00001 0.00000 0.00000 2.08823 A61 2.09525 0.00000 0.00001 0.00000 0.00001 2.09526 A62 2.09970 0.00000 -0.00001 0.00000 -0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00001 0.00001 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09189 0.00000 -0.00001 -0.00001 -0.00001 2.09188 A66 2.09897 0.00001 0.00003 0.00000 0.00004 2.09901 A67 2.13987 0.00000 -0.00001 0.00000 -0.00001 2.13986 A68 2.04391 -0.00001 -0.00002 0.00000 -0.00002 2.04389 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 0.00001 -0.00001 0.00000 2.08862 A71 2.10147 0.00000 -0.00001 0.00001 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 -0.00001 2.06927 A73 2.07596 0.00000 -0.00001 0.00000 0.00000 2.07596 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06226 0.00000 0.00001 0.00000 0.00001 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11891 0.00000 -0.00001 0.00000 -0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00001 0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 -0.00001 2.08394 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00001 2.14765 A84 3.14108 0.00001 0.00011 0.00004 0.00015 3.14123 A85 3.14209 0.00001 0.00017 0.00001 0.00018 3.14227 D1 0.00003 0.00000 0.00009 -0.00002 0.00007 0.00011 D2 3.12792 0.00000 -0.00003 -0.00005 -0.00008 3.12784 D3 0.00818 0.00000 -0.00006 -0.00001 -0.00007 0.00811 D4 -3.11271 0.00000 0.00001 0.00000 0.00001 -3.11271 D5 1.25679 0.00000 -0.00044 0.00011 -0.00033 1.25647 D6 -0.85721 -0.00001 -0.00046 0.00011 -0.00036 -0.85757 D7 -2.95783 0.00000 -0.00044 0.00012 -0.00033 -2.95816 D8 0.00527 0.00000 0.00004 0.00000 0.00003 0.00531 D9 3.08620 0.00000 -0.00003 0.00002 -0.00001 3.08618 D10 -0.00645 0.00000 -0.00001 0.00002 0.00001 -0.00644 D11 -3.14110 0.00000 -0.00001 -0.00001 -0.00002 -3.14112 D12 -3.08085 0.00000 0.00007 0.00000 0.00007 -3.08078 D13 0.06769 0.00000 0.00007 -0.00004 0.00003 0.06772 D14 -1.58716 0.00000 -0.00012 0.00000 -0.00012 -1.58728 D15 2.55429 0.00000 -0.00015 0.00002 -0.00013 2.55416 D16 0.51022 0.00000 -0.00015 0.00003 -0.00012 0.51010 D17 1.48057 0.00000 -0.00021 0.00003 -0.00018 1.48039 D18 -0.66117 0.00000 -0.00024 0.00005 -0.00018 -0.66136 D19 -2.70524 0.00000 -0.00024 0.00006 -0.00018 -2.70542 D20 -0.00259 0.00000 -0.00005 -0.00002 -0.00007 -0.00266 D21 3.13208 0.00000 -0.00006 0.00002 -0.00003 3.13204 D22 -0.00110 0.00000 0.00005 0.00003 0.00008 -0.00102 D23 -3.13564 0.00000 0.00005 -0.00001 0.00004 -3.13559 D24 0.00448 0.00000 -0.00002 -0.00003 -0.00005 0.00442 D25 3.13880 0.00000 -0.00002 0.00000 -0.00001 3.13878 D26 -0.00826 0.00000 -0.00010 0.00005 -0.00005 -0.00831 D27 -3.13608 0.00000 0.00003 0.00008 0.00010 -3.13598 D28 0.01498 0.00000 0.00006 -0.00006 0.00000 0.01497 D29 -3.13666 0.00000 0.00005 -0.00004 0.00001 -3.13665 D30 0.94808 0.00000 -0.00007 0.00001 -0.00006 0.94803 D31 3.07066 0.00000 -0.00010 0.00001 -0.00009 3.07056 D32 -1.09636 0.00000 -0.00006 0.00001 -0.00006 -1.09641 D33 3.07304 0.00000 -0.00004 -0.00001 -0.00005 3.07299 D34 -1.08757 0.00000 -0.00006 -0.00002 -0.00008 -1.08766 D35 1.02860 0.00000 -0.00003 -0.00002 -0.00005 1.02855 D36 -1.11497 0.00000 0.00002 0.00000 0.00002 -1.11495 D37 1.00760 0.00000 0.00000 -0.00001 -0.00001 1.00759 D38 3.12377 0.00000 0.00003 -0.00001 0.00003 3.12380 D39 -1.04023 0.00000 0.00001 0.00000 0.00000 -1.04023 D40 1.09154 0.00000 0.00000 -0.00002 -0.00002 1.09152 D41 -3.12859 0.00000 -0.00002 -0.00001 -0.00003 -3.12862 D42 3.12966 0.00000 0.00002 0.00000 0.00001 3.12968 D43 -1.02175 0.00000 0.00001 -0.00002 -0.00001 -1.02176 D44 1.04130 0.00000 -0.00001 -0.00001 -0.00002 1.04128 D45 1.02524 0.00000 -0.00002 -0.00001 -0.00002 1.02522 D46 -3.12618 0.00000 -0.00002 -0.00003 -0.00005 -3.12623 D47 -1.06312 0.00000 -0.00004 -0.00001 -0.00006 -1.06318 D48 -0.02976 0.00000 0.00004 0.00001 0.00005 -0.02971 D49 -3.13885 0.00000 -0.00002 -0.00002 -0.00004 -3.13889 D50 2.04273 0.00000 0.00003 0.00001 0.00004 2.04277 D51 -1.06636 0.00000 -0.00003 -0.00002 -0.00005 -1.06640 D52 -2.13168 0.00000 0.00008 0.00002 0.00011 -2.13158 D53 1.04241 0.00000 0.00003 -0.00001 0.00002 1.04243 D54 1.00609 0.00000 0.00004 0.00014 0.00018 1.00627 D55 3.10281 0.00000 0.00006 0.00015 0.00021 3.10302 D56 -1.08942 0.00000 0.00007 0.00013 0.00020 -1.08922 D57 -1.13244 0.00000 0.00002 0.00015 0.00017 -1.13227 D58 0.96428 0.00000 0.00005 0.00016 0.00021 0.96448 D59 3.05524 0.00000 0.00005 0.00014 0.00019 3.05543 D60 3.08400 0.00000 0.00006 0.00016 0.00022 3.08422 D61 -1.10247 0.00000 0.00009 0.00017 0.00025 -1.10221 D62 0.98849 0.00000 0.00009 0.00015 0.00024 0.98873 D63 2.36859 0.00000 0.00041 -0.00005 0.00036 2.36895 D64 -0.78803 0.00000 0.00027 -0.00009 0.00019 -0.78784 D65 -1.76591 0.00000 0.00040 -0.00006 0.00034 -1.76557 D66 1.36066 0.00000 0.00026 -0.00009 0.00017 1.36083 D67 0.30860 0.00000 0.00040 -0.00007 0.00032 0.30892 D68 -2.84801 0.00000 0.00026 -0.00010 0.00015 -2.84786 D69 -0.01465 0.00000 0.00001 0.00004 0.00006 -0.01459 D70 3.13785 0.00000 0.00002 0.00002 0.00004 3.13789 D71 3.10417 0.00000 -0.00006 0.00003 -0.00002 3.10414 D72 -0.02651 0.00000 -0.00005 0.00000 -0.00004 -0.02656 D73 2.83227 0.00000 -0.00008 0.00013 0.00005 2.83232 D74 -0.30732 0.00000 -0.00008 0.00011 0.00004 -0.30728 D75 -0.32073 0.00000 -0.00009 0.00016 0.00007 -0.32066 D76 2.82286 0.00000 -0.00008 0.00014 0.00006 2.82292 D77 3.13213 0.00000 -0.00004 0.00000 -0.00004 3.13209 D78 -0.02839 0.00000 0.00004 0.00001 0.00005 -0.02834 D79 -0.01145 0.00000 -0.00005 0.00002 -0.00003 -0.01148 D80 3.11121 0.00000 0.00004 0.00003 0.00006 3.11127 D81 -3.13569 0.00000 -0.00003 0.00000 -0.00004 -3.13573 D82 -0.00038 0.00000 0.00003 -0.00001 0.00002 -0.00036 D83 0.00787 0.00000 -0.00003 -0.00002 -0.00005 0.00782 D84 -3.14001 0.00000 0.00003 -0.00002 0.00001 -3.14001 D85 0.00719 0.00000 0.00009 0.00000 0.00008 0.00727 D86 3.13909 0.00000 0.00004 0.00000 0.00003 3.13913 D87 -3.11572 0.00000 0.00001 -0.00001 -0.00001 -3.11573 D88 0.01618 0.00000 -0.00004 -0.00002 -0.00006 0.01612 D89 3.13845 0.00000 -0.00007 -0.00003 -0.00011 3.13834 D90 0.00074 0.00000 -0.00005 -0.00001 -0.00006 0.00068 D91 0.00652 0.00000 -0.00003 -0.00003 -0.00006 0.00647 D92 -3.13118 0.00000 0.00000 -0.00001 -0.00001 -3.13119 D93 3.14121 0.00000 0.00000 0.00003 0.00003 3.14124 D94 0.00257 0.00000 0.00003 0.00003 0.00006 0.00263 D95 -0.00427 0.00000 -0.00003 0.00001 -0.00002 -0.00429 D96 3.14027 0.00000 0.00000 0.00001 0.00002 3.14029 D97 -0.00010 0.00000 0.00007 0.00000 0.00007 -0.00003 D98 -3.13538 0.00000 0.00001 0.00001 0.00002 -3.13536 D99 3.13854 0.00000 0.00004 0.00000 0.00004 3.13858 D100 0.00326 0.00000 -0.00002 0.00000 -0.00002 0.00324 D101 -3.10926 0.00000 -0.00004 -0.00002 -0.00006 -3.10933 D102 0.02668 0.00000 0.00001 0.00001 0.00002 0.02669 D103 0.00157 0.00000 0.00002 0.00000 0.00002 0.00159 D104 3.13751 0.00000 0.00006 0.00003 0.00010 3.13761 D105 -0.02265 0.00000 -0.00004 0.00005 0.00001 -0.02265 D106 3.10822 0.00000 -0.00003 0.00002 -0.00001 3.10821 D107 -3.13271 0.00000 -0.00010 0.00002 -0.00008 -3.13279 D108 -0.00183 0.00000 -0.00008 -0.00001 -0.00009 -0.00193 D109 3.13936 0.00000 0.00008 0.00000 0.00008 3.13944 D110 -0.00027 0.00000 0.00004 0.00000 0.00004 -0.00022 D111 0.00346 0.00000 0.00004 -0.00003 0.00000 0.00346 D112 -3.13616 0.00000 0.00000 -0.00003 -0.00003 -3.13620 D113 -3.14049 0.00000 -0.00008 0.00000 -0.00007 -3.14057 D114 0.00038 0.00000 -0.00008 0.00000 -0.00008 0.00030 D115 -0.00088 0.00000 -0.00004 0.00000 -0.00004 -0.00091 D116 3.13999 0.00000 -0.00004 0.00000 -0.00004 3.13995 D117 0.00065 0.00000 -0.00003 0.00000 -0.00003 0.00061 D118 3.14116 0.00000 0.00002 -0.00001 0.00001 3.14117 D119 -3.14022 0.00000 -0.00003 0.00000 -0.00003 -3.14025 D120 0.00030 0.00000 0.00002 -0.00001 0.00001 0.00031 D121 3.13179 0.00000 0.00011 -0.00002 0.00009 3.13188 D122 0.00073 0.00000 0.00009 0.00001 0.00010 0.00083 D123 -0.00875 0.00000 0.00006 -0.00001 0.00005 -0.00870 D124 -3.13981 0.00000 0.00004 0.00002 0.00006 -3.13975 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001526 0.000006 NO RMS Displacement 0.000309 0.000004 NO Predicted change in Energy=-1.472240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992522 7.929470 6.676556 2 9 0 -2.010223 10.812012 2.836238 3 9 0 2.406692 9.472859 -0.004593 4 8 0 1.072780 8.393564 4.466451 5 7 0 1.119633 11.166240 5.085548 6 7 0 2.148969 10.902679 5.922011 7 7 0 2.709367 12.540243 4.466476 8 7 0 -0.511079 7.359049 6.486078 9 7 0 3.787738 4.281939 11.980550 10 6 0 3.073262 11.751159 5.511954 11 6 0 1.474169 12.137775 4.226430 12 6 0 -0.104158 10.395853 5.143521 13 6 0 -0.064843 9.168982 4.191240 14 6 0 -1.365185 8.318913 4.371122 15 6 0 -1.373170 7.103154 3.433236 16 6 0 -1.498658 7.859679 5.799623 17 6 0 -2.208868 7.238343 8.040544 18 6 0 -0.890654 7.009146 7.765464 19 6 0 2.996771 4.745060 11.269960 20 6 0 0.109858 6.431250 8.681878 21 6 0 -0.108069 6.401448 10.064640 22 6 0 0.832779 5.846296 10.916992 23 6 0 2.017056 5.317727 10.390716 24 6 0 2.250650 5.350130 9.011697 25 6 0 1.300426 5.904106 8.168137 26 6 0 0.060071 9.652973 2.749197 27 6 0 1.185090 9.327074 1.993858 28 6 0 1.309053 9.802027 0.698376 29 6 0 0.347672 10.602610 0.104205 30 6 0 -0.780346 10.934042 0.846441 31 6 0 -0.902599 10.458262 2.140614 32 1 0 4.042107 11.807122 5.987644 33 1 0 0.810100 12.516010 3.462616 34 1 0 0.910013 7.951624 5.318953 35 1 0 -2.220236 8.956022 4.134786 36 1 0 -2.757113 7.025269 8.946026 37 1 0 -1.010864 6.829719 10.486014 38 1 0 0.658561 5.828649 11.986631 39 1 0 3.169315 4.941098 8.607016 40 1 0 1.475283 5.925735 7.098991 41 1 0 1.959357 8.707882 2.426348 42 1 0 0.479479 10.956797 -0.910887 43 1 0 -1.564430 11.557242 0.433403 44 1 0 -0.944056 11.046370 4.897630 45 1 0 -0.211542 10.060967 6.175605 46 1 0 -0.493047 6.482639 3.614290 47 1 0 -2.268993 6.500704 3.600222 48 1 0 -1.364960 7.425095 2.389512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901225 0.000000 3 F 8.727619 5.419668 0.000000 4 O 4.650444 4.243983 4.788991 0.000000 5 N 5.469717 3.870513 5.516665 2.841339 0.000000 6 N 5.987006 5.179681 6.102086 3.093945 1.352282 7 N 7.658670 5.283843 5.430554 4.457955 2.190523 8 N 2.553277 5.243254 7.423638 2.767259 4.372117 9 N 9.349265 12.644234 13.133796 8.985440 10.102150 10 C 7.263287 5.820934 6.005602 4.045793 2.083415 11 C 6.607895 3.978853 5.086544 3.773306 1.344492 12 C 4.095838 3.021561 5.801669 2.419249 1.447246 13 C 4.035405 2.884456 4.879124 1.403994 2.488334 14 C 2.848670 2.997913 5.891141 2.440970 3.846036 15 C 3.718095 3.810232 5.632187 2.952179 5.045083 16 C 1.733641 4.214217 7.179349 2.945281 4.277698 17 C 1.718206 6.316278 9.540477 4.987774 5.936270 18 C 2.539797 6.325543 8.792961 4.081075 5.338973 19 C 8.192159 11.532805 12.239928 7.956196 9.110552 20 C 3.986319 7.606401 9.485865 4.748444 6.031034 21 C 4.704682 8.678771 10.823449 6.058271 7.000132 22 C 6.078967 9.901494 11.615085 6.939428 7.898723 23 C 6.761069 10.172329 11.201758 6.741612 7.947029 24 C 6.292594 9.280274 9.915379 5.595456 7.107811 25 C 4.975572 7.967251 8.986287 4.466733 6.101237 26 C 5.264308 2.374251 3.622490 2.358103 2.978453 27 C 6.429106 3.622799 2.346779 2.645330 3.597966 28 C 7.599254 4.075306 1.344370 4.029638 4.598286 29 C 7.842090 3.614903 2.351115 4.943162 5.072216 30 C 6.921808 2.342388 3.607843 4.795058 4.651222 31 C 5.597976 1.354940 4.065015 3.684375 3.641879 32 H 8.062059 6.895818 6.635531 4.773186 3.124958 33 H 6.769468 3.354130 4.881743 4.251029 2.133447 34 H 4.131992 4.782622 5.735360 0.973942 3.229887 35 H 2.847952 2.274869 6.229771 3.357129 4.116277 36 H 2.454280 7.226809 10.619283 6.050364 6.861493 37 H 4.432650 8.681961 11.345427 6.559140 7.246341 38 H 6.777961 10.755743 12.654078 7.956348 8.736556 39 H 7.115144 9.726105 9.761058 5.784397 7.440048 40 H 4.914742 7.361761 7.994406 3.630765 5.625241 41 H 6.572009 4.511424 2.587426 2.246516 3.717527 42 H 8.876306 4.501170 2.595687 5.986480 6.034144 43 H 7.360512 2.554939 4.506251 5.764478 5.385120 44 H 4.132295 2.332589 6.142902 3.360197 2.075691 45 H 3.539503 3.866613 6.737646 2.711259 2.044965 46 H 4.209296 4.653027 5.517810 2.613356 5.167345 47 H 3.468241 4.386115 6.609874 3.937095 5.954511 48 H 4.613253 3.476656 4.914310 3.345771 5.238127 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 4.466692 6.426106 0.000000 9 N 9.122810 11.217120 7.624806 0.000000 10 C 1.319993 1.359448 5.752134 9.906687 0.000000 11 C 2.203591 1.321105 5.646542 11.277993 2.087856 12 C 2.437109 3.601767 3.345178 9.963521 3.473988 13 C 3.301853 4.374631 2.956562 9.969900 4.273128 14 C 4.629296 5.867767 2.474646 10.037587 5.725523 15 C 5.747683 6.877255 3.182535 10.375490 6.759865 16 C 4.751843 6.433696 1.302752 8.885384 6.010726 17 C 6.075054 8.066793 2.305086 7.760364 7.393252 18 C 5.272307 7.378110 1.379615 6.862358 6.578573 19 C 8.199732 10.350598 6.482553 1.159761 9.068953 20 C 5.636357 7.864278 2.463314 5.387724 6.865247 21 C 6.520481 8.772810 3.726329 4.831184 7.711499 22 C 7.228361 9.483653 4.871076 3.508582 8.312737 23 C 7.153908 9.366998 5.079828 2.595332 8.142906 24 C 6.355101 8.518638 4.247547 3.509666 7.341530 25 C 5.545344 7.728242 2.868403 4.832457 6.662303 26 C 3.999001 4.278335 4.421830 11.312002 4.595055 27 C 4.340735 4.331480 5.189427 11.487435 4.671015 28 C 5.404004 4.863876 6.540529 12.802449 5.484713 29 C 6.097670 5.325546 7.210162 13.886414 6.163745 30 C 5.860315 5.278507 6.682708 13.750864 6.106144 31 C 4.879399 4.773948 5.351772 12.528789 5.370752 32 H 2.099118 2.151189 6.384771 9.623305 1.080775 33 H 3.231722 2.148380 6.122179 12.215623 3.147488 34 H 3.256903 5.001981 1.932053 8.131713 4.376455 35 H 5.106231 6.103904 3.316642 10.931551 6.142516 36 H 6.946122 8.964581 3.347748 7.718113 8.253493 37 H 6.885032 9.093132 4.065644 5.634838 8.101970 38 H 8.046534 10.286109 5.828059 3.490573 9.101008 39 H 6.617462 8.666177 4.887756 3.492516 7.481013 40 H 5.158402 7.225290 2.525012 5.646161 6.245621 41 H 4.131919 4.405864 4.940022 10.687129 4.474738 42 H 7.034105 6.032888 8.284932 14.889173 6.972203 43 H 6.659024 5.957962 7.441051 14.659888 6.880222 44 H 3.261412 3.970523 4.038189 10.877277 4.124677 45 H 2.518889 4.195193 2.736142 9.115305 3.753281 46 H 5.642923 6.904799 3.002597 9.652072 6.639050 47 H 6.654809 7.874675 3.486428 10.575292 7.730568 48 H 6.076170 6.861390 4.185132 11.332155 6.939905 11 12 13 14 15 11 C 0.000000 12 C 2.523185 0.000000 13 C 3.344178 1.553575 0.000000 14 C 4.760942 2.549601 1.563925 0.000000 15 C 5.838142 3.921394 2.560066 1.535502 0.000000 16 C 5.441943 2.967706 2.521309 1.506429 2.487543 17 C 7.219187 4.774140 4.810546 3.917153 4.684437 18 C 6.664831 4.354646 4.256986 3.669090 4.360030 19 C 10.323850 8.892721 8.891167 8.910278 9.277459 20 C 7.367278 5.318256 5.262274 4.931697 5.495368 21 C 8.336283 6.338193 6.492914 6.137846 6.787370 22 C 9.206395 7.410080 7.555243 7.334391 7.902690 23 C 9.209028 7.603943 7.589463 7.528756 7.942789 24 C 8.341093 6.779913 6.571297 6.589603 6.879273 25 C 7.377389 5.594367 5.323446 5.230114 5.568224 26 C 3.218094 2.512296 1.526218 2.538053 3.003942 27 C 3.601108 3.567187 2.532946 3.629280 3.682706 28 C 4.234400 4.702033 3.806368 4.779147 4.685904 29 C 4.540756 5.063754 4.350783 5.133783 5.127371 30 C 4.237468 4.383125 3.849035 4.427676 4.660328 31 C 3.580560 3.107869 2.563035 3.125055 3.626163 32 H 3.131376 4.460464 5.201335 6.634723 7.614299 33 H 1.080491 2.855937 3.535395 4.813821 5.836655 34 H 4.362996 2.652088 1.924588 2.491949 3.080382 35 H 4.876533 2.751081 2.166624 1.092188 2.154719 36 H 8.143466 5.732194 5.869566 4.953859 5.684384 37 H 8.575152 6.487037 6.781687 6.303581 7.067369 38 H 10.034491 8.262520 8.511712 8.263954 8.883291 39 H 8.593905 7.243325 6.916202 7.064992 7.216415 40 H 6.844052 5.128396 4.620135 4.608343 4.789338 41 H 3.903827 3.806622 2.724857 3.871179 3.833368 42 H 5.364340 6.108286 5.433625 6.185535 6.095431 43 H 4.894604 5.066204 4.698285 5.102166 5.373497 44 H 2.736692 1.090443 2.190112 2.809552 4.228185 45 H 3.309688 1.090357 2.180564 2.760761 4.197455 46 H 6.018739 4.219363 2.780768 2.169176 1.091987 47 H 6.795584 4.715980 3.511024 2.171875 1.092396 48 H 5.800368 4.242593 2.824477 2.173866 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226567 1.365975 0.000000 19 C 7.735265 6.613946 5.702601 0.000000 20 C 3.596543 2.537558 1.474721 4.227964 0.000000 21 C 4.717048 3.034916 2.503587 3.719738 1.400147 22 C 5.973004 4.411731 3.775523 2.453604 2.420851 23 C 6.316636 5.202932 4.267039 1.435571 2.792393 24 C 5.538282 4.939210 3.764734 2.454090 2.420866 25 C 4.155598 3.756543 2.486783 3.720522 1.399737 26 C 3.866606 6.243146 5.749490 10.262321 6.751199 27 C 4.882582 7.241834 6.556900 10.503481 7.366922 28 C 6.138297 8.535554 7.910918 11.839751 8.748515 29 C 6.585620 8.991088 8.552270 12.884204 9.541136 30 C 5.873815 8.213038 7.955492 12.697239 9.080842 31 C 4.527281 6.847145 6.598142 11.453852 7.747905 32 H 6.805714 8.010171 7.107275 8.880784 7.184810 33 H 5.698543 7.610872 7.192539 11.230486 8.047070 34 H 2.457884 4.200386 3.180579 7.074680 3.776381 35 H 2.119983 4.266790 4.328965 9.790816 5.699111 36 H 3.489956 1.079755 2.208541 6.611143 2.939754 37 H 4.822967 2.753636 2.729109 4.584923 2.160949 38 H 6.859864 5.077498 4.648859 2.674886 3.403762 39 H 6.179768 5.875634 4.633398 2.675720 3.403885 40 H 3.777938 4.022739 2.686191 4.594117 2.150689 41 H 4.904723 7.145127 6.286050 9.746264 6.909078 42 H 7.650891 10.058938 9.630176 13.903075 10.613122 43 H 6.517102 8.771361 8.654378 13.588280 9.854764 44 H 3.358002 5.096934 4.952424 9.789956 6.060578 45 H 2.577538 3.928679 3.507485 8.031475 4.422618 46 H 2.771854 4.806959 4.203278 8.591117 5.103585 47 H 2.697701 4.501575 4.416737 9.467600 5.611326 48 H 3.440291 5.716749 5.412840 10.250349 6.538860 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407681 1.399594 0.000000 24 C 2.788820 2.426250 1.399039 0.000000 25 C 2.414111 2.788950 2.407749 1.386149 0.000000 26 C 8.007271 9.044376 9.000941 7.907718 6.705028 27 C 8.681536 9.584480 9.342068 8.136434 7.060576 28 C 10.064744 10.967897 10.702881 9.477199 8.425627 29 C 10.819784 11.822614 11.684568 10.514432 9.381401 30 C 10.294249 11.397515 11.421980 10.345938 9.123437 31 C 8.937517 10.065117 10.149564 9.124022 7.869224 32 H 7.941484 8.374348 8.099390 7.351664 6.864180 33 H 9.045310 10.002666 10.063328 9.177000 8.130168 34 H 5.095202 5.981339 5.821145 4.711840 3.530241 35 H 6.793399 8.061614 8.386208 7.534955 6.162562 36 H 2.942429 4.261691 5.272145 5.280918 4.280857 37 H 1.084440 2.133514 3.385778 3.873018 3.401672 38 H 2.147060 1.083878 2.157196 3.407926 3.872800 39 H 3.872794 3.408045 2.156649 1.083982 2.147730 40 H 3.395347 3.872500 3.390965 2.142653 1.083566 41 H 8.242415 9.030442 8.656075 7.397714 6.423667 42 H 11.897841 12.889561 12.723580 11.533839 10.422683 43 H 11.021067 12.176500 12.284406 11.254785 9.999572 44 H 6.998012 8.150499 8.471099 7.718734 6.494367 45 H 5.341103 6.429215 6.725483 6.024765 4.851363 46 H 6.462338 7.449309 7.319670 6.159744 4.928363 47 H 6.816755 7.973980 8.116677 7.143882 5.827737 48 H 7.844439 8.946540 8.938584 7.825053 6.542950 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405834 1.385360 0.000000 29 C 2.824979 2.428796 1.385000 0.000000 30 C 2.442933 2.786011 2.380960 1.390390 0.000000 31 C 1.394847 2.378985 2.720680 2.393945 1.384268 32 H 5.566373 5.501228 6.282224 7.050855 7.102837 33 H 3.044420 3.530890 3.905852 3.892797 3.446233 34 H 3.196973 3.608848 4.993291 5.876866 5.635202 35 H 2.757789 4.039492 4.998052 5.054798 4.098666 36 H 7.296715 8.316965 9.605614 10.030695 9.208116 37 H 8.305179 9.120072 10.488779 11.129343 10.479503 38 H 10.015679 10.600553 11.984806 12.809348 12.338530 39 H 8.135305 8.179718 9.467618 10.597743 10.570796 40 H 5.900494 6.141311 7.484728 8.489505 8.322583 41 H 2.145860 1.081636 2.146145 3.402921 3.867541 42 H 3.907951 3.404619 2.147421 1.083160 2.162378 43 H 3.410006 3.868918 3.377557 2.162366 1.083404 44 H 2.750562 3.990130 4.925304 4.984215 4.056051 45 H 3.461287 4.469473 5.690281 6.121111 5.430082 46 H 3.332468 3.678690 4.771631 5.477378 5.249621 47 H 4.010684 4.743360 5.667615 5.991219 5.427142 48 H 2.668994 3.205749 3.957284 4.272275 3.877571 31 32 33 34 35 31 C 0.000000 32 H 6.408524 0.000000 33 H 2.985859 4.162229 0.000000 34 H 4.435159 5.012188 4.928447 0.000000 35 H 2.823050 7.125924 4.723163 3.494213 0.000000 36 H 7.844635 8.823126 8.540552 5.240382 5.211917 37 H 9.100755 8.398952 9.218348 5.625563 6.806015 38 H 10.991569 9.120218 10.835247 7.002013 8.928572 39 H 9.425175 7.400348 9.455687 4.997906 8.072652 40 H 7.126263 6.512634 7.556283 2.755411 5.623701 41 H 3.366938 5.160036 4.110534 3.168630 4.522094 42 H 3.386789 7.810576 4.654889 6.930176 6.062209 43 H 2.135496 7.895903 3.966580 6.556824 4.571286 44 H 2.819348 5.160300 2.701142 3.632154 2.565175 45 H 4.112974 4.601947 3.798855 2.537925 3.069315 46 H 4.259699 7.385835 6.174364 2.651862 3.061327 47 H 4.433932 8.584162 6.758969 3.894263 2.513309 48 H 3.078284 7.834864 5.639137 3.746246 2.474110 36 37 38 39 40 36 H 0.000000 37 H 2.336491 0.000000 38 H 4.726945 2.457839 0.000000 39 H 6.291362 4.956956 4.302724 0.000000 40 H 4.746966 4.297678 4.956358 2.472527 0.000000 41 H 8.220856 8.792492 10.068816 7.338481 5.459694 42 H 11.094646 12.212422 13.880776 11.576456 9.511118 43 H 9.717305 11.122539 13.085699 11.532113 9.240334 44 H 5.987148 7.001046 8.946895 8.243404 6.076191 45 H 4.834317 5.446054 7.241382 6.599621 4.560500 46 H 5.817890 6.899941 8.476438 6.380952 4.040743 47 H 5.393611 7.007515 8.908091 7.554836 5.156702 48 H 6.714598 8.126081 9.937201 8.086237 5.700373 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950531 2.518971 0.000000 44 H 4.472759 5.981082 4.535986 0.000000 45 H 4.538786 7.176239 6.086216 1.772235 0.000000 46 H 3.518125 6.437479 6.084201 4.762144 4.409537 47 H 4.912083 6.910932 6.007805 4.909359 4.851925 48 H 3.563423 5.173733 4.576111 4.425094 4.755281 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774412 1.771325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320437 0.0729765 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4975319074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4550776424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000006 -0.000143 0.000130 Rot= 1.000000 0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3661 3565. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2964 2756. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 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 0.000001126 0.000002173 -0.000000694 2 9 0.000000186 0.000001205 0.000000139 3 9 -0.000003859 0.000000707 -0.000000081 4 8 -0.000007416 -0.000000052 0.000001528 5 7 0.000000215 -0.000003756 0.000007005 6 7 -0.000006497 0.000001802 -0.000004439 7 7 0.000000225 0.000002370 0.000001498 8 7 -0.000001287 -0.000004377 -0.000003232 9 7 0.000000946 -0.000002837 0.000000984 10 6 0.000002837 -0.000006269 -0.000001784 11 6 0.000000771 -0.000006251 0.000001006 12 6 0.000011605 0.000006078 -0.000000818 13 6 0.000002667 -0.000004082 0.000002048 14 6 0.000003248 0.000000628 0.000003130 15 6 -0.000004224 0.000002191 -0.000001386 16 6 0.000000578 0.000000745 0.000004641 17 6 -0.000001154 -0.000001843 0.000001073 18 6 0.000000519 0.000006287 0.000001546 19 6 0.000001782 -0.000006120 -0.000003690 20 6 0.000000928 -0.000001344 -0.000000439 21 6 0.000001684 -0.000001484 0.000002026 22 6 -0.000000515 0.000000116 -0.000005591 23 6 -0.000002635 0.000001760 -0.000003226 24 6 -0.000002789 -0.000000585 0.000000668 25 6 0.000000167 -0.000002254 0.000000867 26 6 0.000001615 -0.000000060 -0.000003927 27 6 -0.000001874 -0.000002532 0.000001993 28 6 0.000003385 -0.000002494 0.000001265 29 6 0.000000938 0.000001927 -0.000001530 30 6 -0.000002471 0.000000905 0.000005136 31 6 -0.000000324 0.000004275 0.000001488 32 1 0.000002664 -0.000001303 -0.000000071 33 1 0.000000292 0.000001331 -0.000001329 34 1 0.000003575 0.000001436 -0.000003078 35 1 -0.000000335 0.000003723 0.000000215 36 1 -0.000001244 0.000000445 0.000002389 37 1 -0.000000079 0.000000815 0.000000359 38 1 0.000000949 -0.000001463 0.000000351 39 1 -0.000001033 -0.000001880 -0.000001323 40 1 -0.000000220 -0.000000353 -0.000002793 41 1 -0.000001832 0.000002215 -0.000001633 42 1 -0.000000479 0.000001424 -0.000001187 43 1 -0.000000731 0.000002023 0.000000562 44 1 -0.000000103 0.000001701 0.000000803 45 1 0.000002084 -0.000000854 -0.000000494 46 1 -0.000000853 0.000002384 0.000000759 47 1 -0.000001452 0.000001281 0.000000996 48 1 -0.000001581 0.000000248 -0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011605 RMS 0.000002677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012247 RMS 0.000001564 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 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 80 174 175 176 177 178 179 180 181 182 183 DE= -1.27D-08 DEPred=-1.47D-08 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00002 0.00057 0.00144 0.00337 Eigenvalues --- 0.00370 0.00475 0.00642 0.00761 0.01038 Eigenvalues --- 0.01173 0.01315 0.01462 0.01621 0.01701 Eigenvalues --- 0.01829 0.01954 0.02000 0.02032 0.02074 Eigenvalues --- 0.02140 0.02150 0.02157 0.02196 0.02232 Eigenvalues --- 0.02251 0.02365 0.02419 0.02446 0.02551 Eigenvalues --- 0.02731 0.02789 0.03108 0.03418 0.03632 Eigenvalues --- 0.03898 0.04211 0.04342 0.04633 0.05009 Eigenvalues --- 0.05187 0.05444 0.05494 0.05829 0.06074 Eigenvalues --- 0.07463 0.07630 0.07746 0.08652 0.09141 Eigenvalues --- 0.10626 0.11559 0.11830 0.12438 0.13061 Eigenvalues --- 0.13651 0.14122 0.14364 0.14643 0.14890 Eigenvalues --- 0.15586 0.15637 0.15803 0.15894 0.16246 Eigenvalues --- 0.16424 0.17101 0.17783 0.18182 0.18755 Eigenvalues --- 0.19500 0.20247 0.20504 0.20906 0.21520 Eigenvalues --- 0.21879 0.22077 0.22550 0.22737 0.23381 Eigenvalues --- 0.23593 0.24338 0.24597 0.25070 0.26251 Eigenvalues --- 0.26839 0.26917 0.27815 0.28516 0.29818 Eigenvalues --- 0.30213 0.30646 0.31728 0.32719 0.33124 Eigenvalues --- 0.33921 0.34117 0.34373 0.34473 0.34791 Eigenvalues --- 0.35051 0.35369 0.35443 0.35491 0.35551 Eigenvalues --- 0.35592 0.35653 0.35825 0.35976 0.36322 Eigenvalues --- 0.36971 0.37237 0.37428 0.38329 0.38791 Eigenvalues --- 0.40009 0.40593 0.42064 0.42539 0.43245 Eigenvalues --- 0.44005 0.44456 0.45035 0.45883 0.46303 Eigenvalues --- 0.46476 0.47236 0.47746 0.48272 0.49404 Eigenvalues --- 0.49883 0.50353 0.52193 0.53131 0.55782 Eigenvalues --- 0.58449 0.64832 1.16191 Eigenvalue 1 is 2.87D-08 Eigenvector: D67 D6 D5 D7 D65 1 0.22916 0.22690 0.21491 0.21025 0.18931 D63 D68 D44 D52 D41 1 0.18569 0.17988 -0.16606 -0.16127 -0.14915 Eigenvalue 2 is 2.50D-05 Eigenvector: D34 D33 D31 D30 D37 1 0.25400 0.24403 0.24215 0.23218 0.22496 D36 D18 D35 D17 D32 1 0.21499 0.20546 0.20492 0.19768 0.19307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-1.30752162D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05007 0.02114 0.84874 0.05377 0.02627 Iteration 1 RMS(Cart)= 0.00163193 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00002 0.00011 0.00009 3.27620 R2 3.24694 0.00000 0.00001 -0.00005 -0.00005 3.24689 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56045 R4 2.54049 0.00000 0.00000 0.00004 0.00004 2.54053 R5 2.65316 0.00000 -0.00002 0.00004 0.00002 2.65319 R6 1.84048 0.00000 -0.00001 -0.00002 -0.00003 1.84045 R7 2.55544 -0.00001 -0.00003 -0.00001 -0.00005 2.55540 R8 2.54072 0.00000 -0.00001 0.00003 0.00001 2.54073 R9 2.73490 -0.00001 -0.00003 -0.00007 -0.00011 2.73479 R10 2.49443 0.00000 0.00000 -0.00002 -0.00002 2.49440 R11 2.56898 0.00000 0.00001 -0.00007 -0.00006 2.56892 R12 2.49653 0.00000 0.00001 0.00007 0.00008 2.49660 R13 2.46184 0.00000 0.00000 0.00002 0.00002 2.46186 R14 2.60709 0.00000 0.00000 0.00001 0.00002 2.60711 R15 2.19163 0.00000 0.00000 -0.00002 -0.00002 2.19161 R16 2.04237 0.00000 0.00000 -0.00005 -0.00005 2.04232 R17 2.04183 0.00000 0.00000 0.00013 0.00013 2.04196 R18 2.93583 0.00000 0.00001 0.00004 0.00005 2.93588 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06048 0.00000 0.00000 0.00003 0.00003 2.06051 R21 2.95539 0.00000 0.00000 0.00000 0.00000 2.95539 R22 2.88413 0.00000 0.00001 0.00003 0.00003 2.88417 R23 2.90168 0.00000 0.00000 -0.00014 -0.00014 2.90154 R24 2.84674 0.00000 0.00000 0.00012 0.00012 2.84685 R25 2.06394 0.00000 0.00000 0.00010 0.00010 2.06404 R26 2.06356 0.00000 0.00000 -0.00002 -0.00001 2.06354 R27 2.06433 0.00000 0.00000 -0.00002 -0.00002 2.06431 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58132 0.00000 0.00000 -0.00003 -0.00003 2.58129 R30 2.04044 0.00000 0.00001 -0.00002 -0.00001 2.04043 R31 2.78682 0.00000 0.00000 -0.00002 -0.00002 2.78680 R32 2.71284 0.00000 0.00001 -0.00007 -0.00006 2.71278 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 -0.00002 -0.00002 2.64510 R35 2.61841 0.00000 -0.00001 0.00002 0.00002 2.61842 R36 2.04929 0.00000 0.00000 0.00004 0.00004 2.04933 R37 2.64485 0.00000 0.00000 -0.00003 -0.00003 2.64482 R38 2.04823 0.00000 0.00000 -0.00001 -0.00001 2.04822 R39 2.64380 0.00000 -0.00001 -0.00003 -0.00004 2.64376 R40 2.61944 0.00000 0.00000 0.00005 0.00005 2.61949 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04764 0.00000 0.00001 0.00001 0.00002 2.04766 R43 2.63372 0.00000 0.00000 0.00008 0.00008 2.63380 R44 2.63588 0.00000 0.00000 0.00002 0.00002 2.63590 R45 2.61795 0.00000 0.00000 -0.00002 -0.00002 2.61793 R46 2.04400 0.00000 -0.00001 -0.00001 -0.00001 2.04398 R47 2.61727 0.00000 0.00001 0.00001 0.00002 2.61729 R48 2.62746 0.00000 0.00001 0.00001 0.00002 2.62748 R49 2.04688 0.00000 0.00001 0.00001 0.00002 2.04689 R50 2.61589 0.00000 -0.00001 0.00003 0.00003 2.61592 R51 2.04734 0.00000 0.00000 -0.00001 -0.00001 2.04733 A1 1.56315 0.00000 0.00000 -0.00003 -0.00002 1.56313 A2 1.86165 0.00001 0.00002 0.00012 0.00014 1.86180 A3 1.91279 0.00000 0.00002 -0.00008 -0.00005 1.91274 A4 2.11196 0.00000 -0.00001 -0.00008 -0.00009 2.11187 A5 2.25651 0.00000 -0.00001 0.00013 0.00012 2.25663 A6 1.78807 0.00000 0.00000 0.00004 0.00004 1.78811 A7 1.78562 0.00000 -0.00001 -0.00005 -0.00006 1.78557 A8 1.95794 0.00000 -0.00001 0.00001 0.00000 1.95793 A9 2.00929 0.00000 0.00000 0.00004 0.00004 2.00932 A10 2.12265 0.00000 0.00001 -0.00003 -0.00003 2.12262 A11 2.15123 0.00000 0.00000 0.00000 -0.00001 2.15122 A12 1.92899 0.00000 -0.00001 0.00005 0.00004 1.92902 A13 2.14432 0.00000 0.00001 -0.00017 -0.00016 2.14416 A14 2.20985 0.00000 0.00000 0.00013 0.00013 2.20998 A15 1.95457 0.00000 0.00002 -0.00006 -0.00003 1.95453 A16 1.90151 0.00000 0.00000 -0.00009 -0.00009 1.90142 A17 1.85948 0.00000 0.00000 -0.00014 -0.00014 1.85934 A18 1.93091 0.00000 0.00001 0.00012 0.00013 1.93104 A19 1.91787 0.00000 -0.00003 0.00018 0.00015 1.91802 A20 1.89738 0.00000 0.00000 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-3.10830 D102 0.02669 0.00000 -0.00003 0.00072 0.00069 0.02739 D103 0.00159 0.00000 -0.00001 0.00019 0.00018 0.00177 D104 3.13761 0.00000 -0.00003 -0.00012 -0.00016 3.13745 D105 -0.02265 0.00000 -0.00004 -0.00073 -0.00077 -0.02342 D106 3.10821 0.00000 0.00001 -0.00104 -0.00103 3.10718 D107 -3.13279 0.00000 -0.00003 0.00013 0.00011 -3.13268 D108 -0.00193 0.00000 0.00002 -0.00018 -0.00016 -0.00208 D109 3.13944 0.00000 0.00002 -0.00052 -0.00050 3.13894 D110 -0.00022 0.00000 0.00000 -0.00007 -0.00007 -0.00029 D111 0.00346 0.00000 0.00004 -0.00020 -0.00016 0.00330 D112 -3.13620 0.00000 0.00002 0.00024 0.00027 -3.13593 D113 -3.14057 0.00000 -0.00001 0.00037 0.00036 -3.14020 D114 0.00030 0.00000 -0.00001 0.00021 0.00021 0.00051 D115 -0.00091 0.00000 0.00000 -0.00007 -0.00006 -0.00098 D116 3.13995 0.00000 0.00001 -0.00023 -0.00022 3.13973 D117 0.00061 0.00000 0.00000 0.00008 0.00009 0.00070 D118 3.14117 0.00000 0.00002 -0.00026 -0.00024 3.14093 D119 -3.14025 0.00000 0.00000 0.00025 0.00025 -3.14000 D120 0.00031 0.00000 0.00001 -0.00009 -0.00008 0.00023 D121 3.13188 0.00000 0.00003 -0.00027 -0.00023 3.13164 D122 0.00083 0.00000 -0.00001 0.00004 0.00003 0.00085 D123 -0.00870 0.00000 0.00002 0.00007 0.00008 -0.00862 D124 -3.13975 0.00000 -0.00003 0.00037 0.00034 -3.13941 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.008007 0.000006 NO RMS Displacement 0.001632 0.000004 NO Predicted change in Energy=-6.111028D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993243 7.928372 6.676428 2 9 0 -2.011247 10.811444 2.835594 3 9 0 2.407578 9.475110 -0.003747 4 8 0 1.071691 8.392761 4.465677 5 7 0 1.119678 11.164547 5.085970 6 7 0 2.147956 10.900326 5.923485 7 7 0 2.711545 12.536535 4.467677 8 7 0 -0.511587 7.358768 6.485783 9 7 0 3.789175 4.284615 11.980276 10 6 0 3.073484 11.747711 5.513988 11 6 0 1.476136 12.135184 4.226623 12 6 0 -0.104769 10.395247 5.143113 13 6 0 -0.065865 9.168399 4.190747 14 6 0 -1.366266 8.318466 4.370821 15 6 0 -1.374184 7.102973 3.432706 16 6 0 -1.499359 7.859122 5.799387 17 6 0 -2.209142 7.237918 8.040468 18 6 0 -0.890841 7.009298 7.765391 19 6 0 2.997945 4.747322 11.269724 20 6 0 0.110007 6.431973 8.681783 21 6 0 -0.107863 6.401960 10.064552 22 6 0 0.833336 5.847312 10.916859 23 6 0 2.017917 5.319494 10.390556 24 6 0 2.251548 5.352199 9.011573 25 6 0 1.300952 5.905684 8.168067 26 6 0 0.059138 9.652515 2.748733 27 6 0 1.184592 9.327218 1.993706 28 6 0 1.309269 9.803246 0.698697 29 6 0 0.348163 10.604279 0.104669 30 6 0 -0.780341 10.934989 0.846508 31 6 0 -0.903310 10.458159 2.140243 32 1 0 4.041889 11.802885 5.990609 33 1 0 0.813051 12.513652 3.461972 34 1 0 0.909217 7.950866 5.318240 35 1 0 -2.221301 8.955761 4.134683 36 1 0 -2.757433 7.024717 8.945884 37 1 0 -1.010932 6.829581 10.486048 38 1 0 0.659203 5.829634 11.986506 39 1 0 3.170468 4.943814 8.606845 40 1 0 1.475942 5.927589 7.098939 41 1 0 1.958736 8.707909 2.426229 42 1 0 0.480619 10.959492 -0.909989 43 1 0 -1.564102 11.558669 0.433596 44 1 0 -0.943895 11.046605 4.896794 45 1 0 -0.213009 10.060515 6.175175 46 1 0 -0.493888 6.482663 3.613574 47 1 0 -2.269843 6.500311 3.599735 48 1 0 -1.366175 7.425198 2.389062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901881 0.000000 3 F 8.728460 5.419747 0.000000 4 O 4.650459 4.244020 4.788719 0.000000 5 N 5.469781 3.871894 5.515262 2.840751 0.000000 6 N 5.985930 5.180921 6.101699 3.093774 1.352257 7 N 7.658874 5.286246 5.427555 4.456455 2.190588 8 N 2.553314 5.243456 7.423910 2.767081 4.370864 9 N 9.349275 12.643955 13.132664 8.985030 10.099065 10 C 7.262492 5.822789 6.004461 4.044975 2.083419 11 C 6.608643 3.981091 5.083267 3.771798 1.344499 12 C 4.096316 3.022006 5.800751 2.419283 1.447190 13 C 4.035569 2.884535 4.879116 1.404007 2.488282 14 C 2.848693 2.997977 5.892078 2.440933 3.845976 15 C 3.718113 3.809875 5.633647 2.951760 5.044702 16 C 1.733691 4.214535 7.179968 2.945140 4.277167 17 C 1.718181 6.316642 9.540888 4.987650 5.935361 18 C 2.539809 6.325704 8.793141 4.080884 5.337376 19 C 8.192177 11.532568 12.238941 7.955798 9.107550 20 C 3.986328 7.606405 9.485671 4.748165 6.028811 21 C 4.704756 8.678954 10.823231 6.058220 6.998240 22 C 6.079043 9.901571 11.614594 6.939299 7.896470 23 C 6.761117 10.172174 11.201005 6.741253 7.944187 24 C 6.292646 9.279951 9.914572 5.594841 7.104567 25 C 4.975576 7.966958 8.985765 4.466072 6.098182 26 C 5.264645 2.374269 3.622540 2.357995 2.978870 27 C 6.429538 3.622856 2.346782 2.645109 3.597512 28 C 7.600002 4.075367 1.344390 4.029398 4.597527 29 C 7.843054 3.614925 2.351163 4.942944 5.071735 30 C 6.922763 2.342403 3.607910 4.794928 4.651431 31 C 5.598626 1.354934 4.065103 3.684311 3.642633 32 H 8.060724 6.897646 6.634894 4.772467 3.124926 33 H 6.770923 3.356564 4.877137 4.249243 2.133418 34 H 4.132114 4.782838 5.735151 0.973926 3.228930 35 H 2.848139 2.274932 6.230799 3.357131 4.116531 36 H 2.454104 7.227153 10.619683 6.050288 6.860694 37 H 4.432843 8.682472 11.345521 6.559399 7.245155 38 H 6.778052 10.755879 12.653557 7.956295 8.734457 39 H 7.115154 9.725564 9.759967 5.783543 7.436385 40 H 4.914800 7.361293 7.993810 3.629677 5.621805 41 H 6.572212 4.511452 2.587440 2.246223 3.716627 42 H 8.877451 4.501190 2.595733 5.986256 6.033405 43 H 7.361688 2.554971 4.506299 5.764379 5.385406 44 H 4.134042 2.333042 6.141439 3.360259 2.075580 45 H 3.539348 3.866568 6.737155 2.711870 2.044825 46 H 4.209267 4.652524 5.518900 2.612584 5.166390 47 H 3.468243 4.385961 6.611564 3.936632 5.954229 48 H 4.613247 3.475942 4.916187 3.345400 5.237893 6 7 8 9 10 6 N 0.000000 7 N 2.261457 0.000000 8 N 4.464525 6.424220 0.000000 9 N 9.118440 11.211360 7.624724 0.000000 10 C 1.319981 1.359415 5.749777 9.900651 0.000000 11 C 2.203533 1.321146 5.645263 11.273895 2.087813 12 C 2.436977 3.601799 3.344916 9.962400 3.473902 13 C 3.301963 4.374361 2.956455 9.969425 4.273094 14 C 4.628880 5.867711 2.474785 10.037645 5.725201 15 C 5.747116 6.876623 3.182889 10.376144 6.759221 16 C 4.750498 6.432990 1.302761 8.885329 6.009448 17 C 6.072821 8.065565 2.305069 7.760405 7.391040 18 C 5.269442 7.375802 1.379624 6.862339 6.575504 19 C 8.195377 10.345129 6.482480 1.159753 9.063093 20 C 5.632728 7.860812 2.463279 5.387716 6.861063 21 C 6.517089 8.769668 3.726400 4.831154 7.707506 22 C 7.224608 9.479732 4.871114 3.508541 8.308067 23 C 7.149637 9.362013 5.079791 2.595292 8.137389 24 C 6.350491 8.513123 4.247452 3.509591 7.335615 25 C 5.540940 7.723396 2.868245 4.832396 6.656973 26 C 3.999906 4.278739 4.421825 11.311450 4.595951 27 C 4.341188 4.330339 5.189467 11.486656 4.671091 28 C 5.404201 4.862351 6.540745 12.801532 5.484562 29 C 6.097993 5.324943 7.210487 13.885559 6.164052 30 C 5.861043 5.279307 6.683039 13.750227 6.107197 31 C 4.880436 4.775330 5.351952 12.528300 5.372149 32 H 2.099071 2.151134 6.381967 9.615838 1.080750 33 H 3.231693 2.148545 6.121350 12.212119 3.147537 34 H 3.255781 5.000020 1.931947 8.131314 4.374746 35 H 5.106031 6.104572 3.316803 10.931549 6.142655 36 H 6.943924 8.963492 3.347762 7.718404 8.251313 37 H 6.882334 9.091037 4.065896 5.634766 8.098879 38 H 8.042918 10.282384 5.828118 3.490536 9.096476 39 H 6.612563 8.659834 4.887579 3.492475 7.474502 40 H 5.153776 7.220001 2.524778 5.646048 6.240034 41 H 4.131985 4.403704 4.939904 10.686245 4.474071 42 H 7.034194 6.031865 8.285356 14.888232 6.972211 43 H 6.659705 5.959127 7.441500 14.659306 6.881375 44 H 3.261141 3.970677 4.038802 10.876680 4.124538 45 H 2.518489 4.195145 2.735884 9.114697 3.752977 46 H 5.641878 6.903163 3.002909 9.652862 6.637654 47 H 6.654089 7.874233 3.486788 10.576127 7.729858 48 H 6.076001 6.861065 4.185434 11.332797 6.939730 11 12 13 14 15 11 C 0.000000 12 C 2.523212 0.000000 13 C 3.343781 1.553599 0.000000 14 C 4.761027 2.549672 1.563923 0.000000 15 C 5.837618 3.921221 2.559748 1.535430 0.000000 16 C 5.441679 2.967744 2.521276 1.506489 2.487691 17 C 7.218719 4.774073 4.810483 3.917184 4.684745 18 C 6.663346 4.354182 4.256805 3.669204 4.360568 19 C 10.319965 8.891639 8.890713 8.910346 9.278116 20 C 7.364875 5.317504 5.261973 4.931797 5.495986 21 C 8.334286 6.337736 6.492806 6.138008 6.787957 22 C 9.203792 7.409446 7.555049 7.334539 7.903314 23 C 9.205500 7.602941 7.589061 7.528860 7.943476 24 C 8.337020 6.778609 6.570704 6.589681 6.880036 25 C 7.373761 5.593082 5.322835 5.230167 5.568976 26 C 3.218026 2.512284 1.526236 2.538234 3.003730 27 C 3.599388 3.566778 2.532954 3.629757 3.683113 28 C 4.232261 4.701362 3.806367 4.779912 4.686918 29 C 4.539437 5.063078 4.350770 5.134614 5.128495 30 C 4.237609 4.382754 3.849058 4.428350 4.661053 31 C 3.581502 3.107870 2.563076 3.125395 3.626218 32 H 3.131319 4.460321 5.201313 6.634231 7.613533 33 H 1.080560 2.855918 3.534731 4.814044 5.836120 34 H 4.361369 2.652137 1.924685 2.492098 3.080273 35 H 4.877318 2.751138 2.166625 1.092242 2.154809 36 H 8.143182 5.732204 5.869518 4.953820 5.684596 37 H 8.574109 6.487069 6.781891 6.303891 7.067979 38 H 10.032105 8.261991 8.511577 8.264107 8.883892 39 H 8.589116 7.241735 6.915410 7.064993 7.217170 40 H 6.839915 5.126779 4.619264 4.608369 4.790199 41 H 3.901351 3.806129 2.724809 3.871530 3.833689 42 H 5.362657 6.107463 5.433614 6.186515 6.096888 43 H 4.895147 5.065842 4.698328 5.102921 5.374380 44 H 2.736912 1.090447 2.190228 2.810300 4.228585 45 H 3.309731 1.090372 2.180705 2.760512 4.197203 46 H 6.017294 4.218912 2.780200 2.169018 1.091979 47 H 6.795377 4.715940 3.510770 2.171800 1.092385 48 H 5.799943 4.242303 2.824115 2.173775 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431487 0.000000 18 C 2.226582 1.365961 0.000000 19 C 7.735220 6.613994 5.702590 0.000000 20 C 3.596528 2.537574 1.474711 4.227964 0.000000 21 C 4.717119 3.034982 2.503608 3.719719 1.400149 22 C 5.973053 4.411811 3.775546 2.453574 2.420867 23 C 6.316626 5.203008 4.267060 1.435539 2.792425 24 C 5.538240 4.939305 3.764778 2.454023 2.420924 25 C 4.155515 3.756579 2.486779 3.720465 1.399727 26 C 3.866737 6.243223 5.749427 10.261812 6.750967 27 C 4.882838 7.241957 6.556869 10.502771 7.366651 28 C 6.138815 8.535908 7.911055 11.838944 8.748335 29 C 6.586276 8.991613 8.552525 12.883467 9.541055 30 C 5.874432 8.213578 7.955766 12.696696 9.080826 31 C 4.527649 6.847467 6.598264 11.453421 7.747820 32 H 6.804062 8.007261 7.103531 8.873547 7.179749 33 H 5.698719 7.611153 7.191703 11.227227 8.045341 34 H 2.457876 4.200355 3.180457 7.074294 3.776134 35 H 2.120156 4.266883 4.329075 9.790827 5.699177 36 H 3.489903 1.079748 2.208611 6.611439 2.939949 37 H 4.823205 2.753781 2.729230 4.584871 2.161011 38 H 6.859931 5.077586 4.648876 2.674863 3.403766 39 H 6.179654 5.875704 4.633411 2.675686 3.403918 40 H 3.777839 4.022845 2.686246 4.594015 2.150716 41 H 4.904799 7.145051 6.285859 9.745440 6.908664 42 H 7.651689 10.059603 9.630533 13.902280 10.613099 43 H 6.517864 8.772085 8.654784 13.587803 9.854858 44 H 3.359057 5.098003 4.952930 9.789449 6.060666 45 H 2.577216 3.928221 3.506875 8.030858 4.421961 46 H 2.771893 4.807276 4.203868 8.591911 5.104312 47 H 2.697866 4.501984 4.417398 9.468437 5.612091 48 H 3.440399 5.716997 5.413302 10.250986 6.539415 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407685 1.399579 0.000000 24 C 2.788831 2.426227 1.399016 0.000000 25 C 2.414063 2.788894 2.407720 1.386175 0.000000 26 C 8.007196 9.044182 9.000518 7.907120 6.704478 27 C 8.681366 9.584142 9.341486 8.135701 7.059970 28 C 10.064603 10.967532 10.702258 9.476476 8.425114 29 C 10.819737 11.822334 11.684027 10.513808 9.380991 30 C 10.294314 11.397385 11.421597 10.345443 9.123098 31 C 8.937569 10.065030 10.149241 9.123548 7.868828 32 H 7.936462 8.368488 8.092610 7.344582 6.857918 33 H 9.044054 10.000792 10.060461 9.173535 8.127153 34 H 5.095197 5.981240 5.820801 4.711224 3.529553 35 H 6.793517 8.061710 8.386260 7.534992 6.162583 36 H 2.942697 4.261999 5.272459 5.281242 4.281089 37 H 1.084460 2.133488 3.385765 3.873049 3.401681 38 H 2.147057 1.083872 2.157175 3.407893 3.872738 39 H 3.872796 3.408029 2.156649 1.083973 2.147745 40 H 3.395338 3.872454 3.390908 2.142617 1.083576 41 H 8.242099 9.029969 8.655366 7.396843 6.422916 42 H 11.897813 12.889264 12.723017 11.533227 10.422333 43 H 11.021233 12.176457 12.284104 11.254383 9.999341 44 H 6.998386 8.150606 8.470747 7.718065 6.493816 45 H 5.340724 6.428801 6.724860 6.023906 4.850394 46 H 6.463021 7.450045 7.320493 6.160663 4.929276 47 H 6.817455 7.974737 8.117541 7.144867 5.828706 48 H 7.844967 8.947117 8.939238 7.825784 6.543653 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405867 1.385350 0.000000 29 C 2.824972 2.428777 1.385009 0.000000 30 C 2.442934 2.786028 2.381001 1.390402 0.000000 31 C 1.394858 2.379041 2.720749 2.393971 1.384283 32 H 5.567419 5.501665 6.282523 7.051564 7.104148 33 H 3.043551 3.528061 3.902335 3.890155 3.445537 34 H 3.196968 3.608698 4.993148 5.876793 5.635245 35 H 2.758029 4.040033 4.998915 5.055766 4.099488 36 H 7.296785 8.317082 9.605955 10.031205 9.208638 37 H 8.305423 9.120219 10.488959 11.129623 10.479899 38 H 10.015535 10.600245 11.984440 12.809060 12.338415 39 H 8.134477 8.178725 9.466622 10.596851 10.570047 40 H 5.899720 6.140502 7.484089 8.489000 8.322125 41 H 2.145871 1.081628 2.146144 3.402911 3.867551 42 H 3.907952 3.404606 2.147426 1.083168 2.162384 43 H 3.410013 3.868932 3.377581 2.162362 1.083399 44 H 2.750223 3.989320 4.924094 4.982923 4.055123 45 H 3.461362 4.469418 5.689932 6.120590 5.429664 46 H 3.331929 3.678690 4.772227 5.478064 5.249945 47 H 4.010579 4.743822 5.668813 5.992662 5.428189 48 H 2.668674 3.206306 3.958592 4.273636 3.878313 31 32 33 34 35 31 C 0.000000 32 H 6.410039 0.000000 33 H 2.986288 4.162281 0.000000 34 H 4.435249 5.010365 4.926864 0.000000 35 H 2.823489 7.125877 4.724238 3.494390 0.000000 36 H 7.844937 8.820165 8.541080 5.240407 5.211912 37 H 9.101133 8.394863 9.218092 5.625877 6.806282 38 H 10.991523 9.114443 10.833626 7.001993 8.928668 39 H 9.424468 7.392626 9.451432 4.997053 8.072616 40 H 7.125697 6.506272 7.552693 2.754218 5.623722 41 H 3.366968 5.159768 4.107193 3.168333 4.522495 42 H 3.386815 7.811032 4.651879 6.930106 6.063335 43 H 2.135512 7.897289 3.966600 6.556927 4.572208 44 H 2.818951 5.160081 2.701444 3.632525 2.565971 45 H 4.112822 4.601530 3.798967 2.538571 3.068766 46 H 4.259448 7.384330 6.172836 2.651455 3.061328 47 H 4.434195 8.583212 6.758956 3.894071 2.513516 48 H 3.078150 7.834695 5.638487 3.746174 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.336760 0.000000 38 H 4.727262 2.457767 0.000000 39 H 6.291670 4.956978 4.302701 0.000000 40 H 4.747247 4.297749 4.956306 2.472451 0.000000 41 H 8.220784 8.792481 10.068374 7.337351 5.458707 42 H 11.095300 12.212721 13.880451 11.575569 9.510712 43 H 9.718015 11.123042 13.085666 11.531455 9.240007 44 H 5.988292 7.001968 8.947108 8.242362 6.075309 45 H 4.833942 5.446030 7.241042 6.598603 4.559273 46 H 5.818160 6.900623 8.477149 6.381874 4.041795 47 H 5.393891 7.008180 8.908819 7.555846 5.157843 48 H 6.714752 8.126632 9.937752 8.086979 5.701176 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950536 2.518952 0.000000 44 H 4.471964 5.979595 4.535085 0.000000 45 H 4.538790 7.175572 6.085691 1.772237 0.000000 46 H 3.518078 6.438500 6.084690 4.762219 4.409276 47 H 4.912381 6.912810 6.009117 4.910121 4.851650 48 H 3.563954 5.175483 4.576965 4.425114 4.754928 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774454 1.771372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320529 0.0730007 0.0655380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5883148865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5458579569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.001459 -0.000310 0.000204 Rot= 1.000000 0.000005 0.000010 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2899 1497. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000029026 0.000018346 -0.000020000 2 9 0.000005257 -0.000004372 0.000002521 3 9 -0.000029786 -0.000007473 -0.000000504 4 8 0.000001969 0.000008057 -0.000003232 5 7 0.000069389 0.000011755 -0.000021204 6 7 -0.000009652 0.000006208 0.000038356 7 7 -0.000063066 0.000005738 -0.000010625 8 7 -0.000009035 0.000066745 0.000002249 9 7 0.000015800 -0.000012708 0.000013303 10 6 0.000024522 -0.000040007 -0.000008739 11 6 -0.000041659 0.000023805 -0.000030998 12 6 -0.000009349 0.000019169 0.000003782 13 6 0.000013998 -0.000024046 0.000009935 14 6 0.000027752 0.000046817 0.000015922 15 6 -0.000028093 -0.000018291 0.000002137 16 6 -0.000033226 -0.000023372 -0.000022847 17 6 -0.000026141 0.000003909 0.000010702 18 6 -0.000001715 -0.000053709 -0.000027451 19 6 0.000002907 -0.000003146 0.000003505 20 6 0.000008954 0.000005105 0.000014602 21 6 -0.000011428 -0.000007643 0.000021079 22 6 -0.000011447 0.000019469 -0.000009825 23 6 0.000001261 0.000001314 -0.000005834 24 6 -0.000037395 0.000014343 -0.000020215 25 6 0.000032707 -0.000015366 -0.000012595 26 6 0.000020321 0.000028459 -0.000004832 27 6 -0.000029093 0.000008624 0.000020477 28 6 0.000014143 0.000012898 0.000003233 29 6 -0.000000186 0.000002984 -0.000007956 30 6 0.000010951 -0.000004060 0.000010226 31 6 0.000015985 0.000005216 -0.000002626 32 1 0.000019365 0.000001193 0.000009155 33 1 0.000042883 -0.000007932 0.000025212 34 1 -0.000013033 0.000007954 0.000011902 35 1 0.000018446 -0.000026918 0.000016788 36 1 0.000015726 0.000001454 0.000020276 37 1 0.000009180 0.000000257 -0.000012716 38 1 -0.000004104 -0.000009753 0.000002932 39 1 0.000003777 -0.000003897 -0.000002650 40 1 -0.000010149 -0.000002790 0.000003177 41 1 0.000002495 0.000002262 -0.000001534 42 1 -0.000002857 -0.000001869 0.000002881 43 1 -0.000007941 -0.000003711 -0.000003647 44 1 -0.000014326 -0.000018951 -0.000003973 45 1 -0.000002102 -0.000009160 -0.000016709 46 1 -0.000000461 -0.000005900 -0.000008831 47 1 -0.000007622 -0.000007358 -0.000007310 48 1 -0.000002950 -0.000009650 0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069389 RMS 0.000019148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045680 RMS 0.000012369 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 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 80 174 175 176 177 178 179 180 181 182 183 184 DE= 1.78D-07 DEPred=-6.11D-09 R=-2.91D+01 Trust test=-2.91D+01 RLast= 4.95D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00041 0.00109 0.00192 0.00336 Eigenvalues --- 0.00384 0.00610 0.00668 0.01028 0.01158 Eigenvalues --- 0.01258 0.01412 0.01575 0.01678 0.01822 Eigenvalues --- 0.01903 0.01954 0.01995 0.02056 0.02071 Eigenvalues --- 0.02110 0.02150 0.02160 0.02191 0.02241 Eigenvalues --- 0.02262 0.02375 0.02415 0.02548 0.02607 Eigenvalues --- 0.02726 0.02919 0.03409 0.03574 0.03630 Eigenvalues --- 0.03765 0.04264 0.04467 0.04605 0.05043 Eigenvalues --- 0.05182 0.05499 0.05607 0.06051 0.06198 Eigenvalues --- 0.07439 0.07619 0.07794 0.08644 0.10269 Eigenvalues --- 0.10623 0.11616 0.11859 0.12467 0.13042 Eigenvalues --- 0.13666 0.14297 0.14340 0.14835 0.14927 Eigenvalues --- 0.15469 0.15601 0.15811 0.15919 0.16140 Eigenvalues --- 0.16373 0.17103 0.17745 0.18193 0.18761 Eigenvalues --- 0.19066 0.20186 0.20302 0.20976 0.21578 Eigenvalues --- 0.21752 0.22074 0.22506 0.22739 0.23222 Eigenvalues --- 0.23625 0.24209 0.24607 0.25208 0.26077 Eigenvalues --- 0.26814 0.26959 0.27576 0.28401 0.29765 Eigenvalues --- 0.30260 0.30651 0.31828 0.33050 0.33144 Eigenvalues --- 0.33955 0.34124 0.34410 0.34470 0.34889 Eigenvalues --- 0.35053 0.35408 0.35454 0.35525 0.35546 Eigenvalues --- 0.35644 0.35701 0.35818 0.35978 0.36451 Eigenvalues --- 0.37003 0.37190 0.37682 0.38370 0.39314 Eigenvalues --- 0.40045 0.40946 0.42066 0.42616 0.43211 Eigenvalues --- 0.43941 0.44412 0.45022 0.45881 0.46195 Eigenvalues --- 0.46462 0.47244 0.47842 0.48352 0.49374 Eigenvalues --- 0.50002 0.50551 0.52240 0.53193 0.55799 Eigenvalues --- 0.58327 0.64946 1.15536 Eigenvalue 1 is 3.17D-08 Eigenvector: D6 D7 D5 D67 D31 1 -0.22290 -0.21364 -0.20952 -0.20027 -0.18848 D65 D13 D44 D76 D37 1 -0.18345 0.16277 0.16212 0.16144 -0.16064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-1.00598798D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01131 0.24967 0.04421 0.66854 0.02626 Iteration 1 RMS(Cart)= 0.00130446 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27620 -0.00002 -0.00011 0.00001 -0.00010 3.27610 R2 3.24689 0.00001 0.00005 -0.00001 0.00005 3.24694 R3 2.56045 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54053 -0.00002 -0.00004 -0.00002 -0.00006 2.54047 R5 2.65319 -0.00002 -0.00004 -0.00002 -0.00006 2.65313 R6 1.84045 0.00001 0.00002 -0.00006 -0.00004 1.84041 R7 2.55540 0.00002 0.00002 0.00000 0.00002 2.55541 R8 2.54073 -0.00001 -0.00002 0.00001 -0.00001 2.54072 R9 2.73479 0.00003 0.00008 -0.00002 0.00006 2.73486 R10 2.49440 0.00000 0.00003 -0.00002 0.00000 2.49440 R11 2.56892 0.00003 0.00007 0.00003 0.00009 2.56902 R12 2.49660 -0.00004 -0.00007 -0.00001 -0.00008 2.49652 R13 2.46186 -0.00002 -0.00002 -0.00003 -0.00005 2.46181 R14 2.60711 0.00000 -0.00001 0.00002 0.00000 2.60711 R15 2.19161 0.00002 0.00002 -0.00003 -0.00001 2.19160 R16 2.04232 0.00002 0.00005 0.00000 0.00005 2.04237 R17 2.04196 -0.00005 -0.00013 0.00001 -0.00012 2.04184 R18 2.93588 -0.00001 -0.00004 -0.00004 -0.00007 2.93580 R19 2.06065 0.00000 -0.00001 0.00002 0.00002 2.06066 R20 2.06051 -0.00001 -0.00003 -0.00001 -0.00004 2.06046 R21 2.95539 0.00002 0.00000 0.00002 0.00002 2.95541 R22 2.88417 0.00000 -0.00003 -0.00005 -0.00008 2.88409 R23 2.90154 0.00004 0.00013 -0.00001 0.00012 2.90166 R24 2.84685 -0.00003 -0.00012 -0.00002 -0.00014 2.84671 R25 2.06404 -0.00003 -0.00010 -0.00001 -0.00010 2.06393 R26 2.06354 0.00000 0.00002 -0.00002 0.00000 2.06354 R27 2.06431 0.00001 0.00002 0.00001 0.00003 2.06434 R28 2.06412 -0.00001 -0.00001 0.00001 0.00000 2.06412 R29 2.58129 0.00001 0.00003 0.00001 0.00004 2.58133 R30 2.04043 0.00001 0.00002 0.00001 0.00003 2.04045 R31 2.78680 0.00000 0.00002 0.00000 0.00002 2.78682 R32 2.71278 0.00003 0.00007 0.00002 0.00008 2.71286 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64510 0.00001 0.00002 0.00000 0.00002 2.64512 R35 2.61842 -0.00001 -0.00002 -0.00001 -0.00003 2.61840 R36 2.04933 -0.00001 -0.00004 0.00000 -0.00003 2.04930 R37 2.64482 0.00001 0.00003 -0.00002 0.00001 2.64483 R38 2.04822 0.00000 0.00001 0.00000 0.00001 2.04823 R39 2.64376 0.00002 0.00004 0.00000 0.00003 2.64379 R40 2.61949 -0.00002 -0.00005 -0.00001 -0.00006 2.61943 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04766 -0.00001 -0.00001 0.00000 -0.00001 2.04765 R43 2.63380 -0.00003 -0.00008 -0.00001 -0.00009 2.63371 R44 2.63590 -0.00002 -0.00002 -0.00002 -0.00004 2.63586 R45 2.61793 0.00001 0.00002 0.00000 0.00001 2.61794 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61729 -0.00001 -0.00001 0.00001 0.00000 2.61729 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00002 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61592 -0.00001 -0.00003 0.00002 -0.00001 2.61590 R51 2.04733 0.00000 0.00001 0.00001 0.00002 2.04734 A1 1.56313 0.00001 0.00003 0.00003 0.00005 1.56318 A2 1.86180 -0.00003 -0.00012 -0.00003 -0.00014 1.86165 A3 1.91274 0.00002 0.00007 -0.00001 0.00006 1.91279 A4 2.11187 0.00000 0.00008 -0.00001 0.00006 2.11193 A5 2.25663 -0.00003 -0.00013 0.00001 -0.00011 2.25652 A6 1.78811 -0.00002 -0.00004 0.00003 -0.00002 1.78809 A7 1.78557 0.00002 0.00005 0.00001 0.00006 1.78563 A8 1.95793 0.00001 0.00000 0.00000 0.00000 1.95793 A9 2.00932 -0.00001 -0.00004 -0.00002 -0.00006 2.00926 A10 2.12262 0.00001 0.00003 0.00003 0.00006 2.12268 A11 2.15122 0.00001 0.00000 -0.00001 -0.00001 2.15122 A12 1.92902 -0.00001 -0.00004 0.00000 -0.00004 1.92898 A13 2.14416 0.00002 0.00017 0.00002 0.00019 2.14435 A14 2.20998 -0.00001 -0.00013 -0.00002 -0.00015 2.20983 A15 1.95453 0.00001 0.00005 0.00000 0.00005 1.95458 A16 1.90142 0.00001 0.00009 0.00004 0.00014 1.90156 A17 1.85934 0.00001 0.00014 -0.00003 0.00011 1.85945 A18 1.93104 -0.00002 -0.00012 0.00001 -0.00011 1.93092 A19 1.91802 -0.00001 -0.00017 -0.00004 -0.00022 1.91780 A20 1.89736 0.00000 0.00002 0.00002 0.00004 1.89741 A21 1.91400 -0.00001 -0.00001 -0.00002 -0.00003 1.91397 A22 1.92935 0.00001 0.00007 -0.00009 -0.00002 1.92933 A23 1.86909 0.00002 0.00015 0.00000 0.00015 1.86924 A24 1.91533 0.00000 -0.00008 0.00009 0.00001 1.91534 A25 1.90789 -0.00001 0.00006 -0.00002 0.00004 1.90793 A26 1.92759 -0.00001 -0.00019 0.00003 -0.00016 1.92744 A27 1.94353 0.00004 0.00029 -0.00003 0.00027 1.94379 A28 1.92661 0.00001 0.00008 0.00000 0.00008 1.92669 A29 1.88486 -0.00001 0.00003 0.00005 0.00008 1.88494 A30 1.91510 -0.00003 -0.00016 0.00002 -0.00014 1.91497 A31 1.90262 -0.00001 -0.00015 -0.00003 -0.00018 1.90244 A32 1.88995 0.00000 -0.00011 -0.00001 -0.00012 1.88983 A33 1.92233 0.00001 0.00011 0.00001 0.00011 1.92244 A34 1.92575 0.00001 0.00000 0.00000 0.00001 1.92575 A35 1.92858 0.00001 0.00006 -0.00001 0.00005 1.92863 A36 1.89890 -0.00001 -0.00003 0.00001 -0.00002 1.89888 A37 1.89645 -0.00001 -0.00007 -0.00001 -0.00008 1.89637 A38 1.89110 -0.00001 -0.00008 0.00000 -0.00008 1.89103 A39 1.98465 0.00000 0.00002 -0.00001 0.00001 1.98466 A40 2.14559 0.00001 0.00009 -0.00005 0.00004 2.14563 A41 2.15286 -0.00001 -0.00011 0.00007 -0.00005 2.15281 A42 1.92604 -0.00002 -0.00006 -0.00004 -0.00009 1.92594 A43 2.10985 0.00003 0.00022 0.00004 0.00025 2.11010 A44 2.24707 -0.00001 -0.00016 0.00000 -0.00016 2.24692 A45 1.99291 0.00000 0.00002 0.00002 0.00004 1.99295 A46 2.08169 0.00001 0.00004 -0.00003 0.00000 2.08169 A47 2.20853 -0.00001 -0.00005 0.00001 -0.00004 2.20849 A48 2.11353 -0.00002 -0.00004 0.00003 -0.00002 2.11351 A49 2.09045 0.00001 -0.00002 -0.00001 -0.00003 2.09042 A50 2.07921 0.00001 0.00006 -0.00002 0.00004 2.07925 A51 2.10640 0.00000 -0.00001 0.00001 -0.00001 2.10639 A52 2.10014 -0.00001 -0.00007 0.00001 -0.00006 2.10008 A53 2.07649 0.00001 0.00009 -0.00002 0.00007 2.07656 A54 2.08814 0.00000 -0.00001 0.00002 0.00001 2.08814 A55 2.09953 0.00000 0.00001 -0.00001 0.00000 2.09953 A56 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09547 A57 2.09189 0.00000 -0.00002 0.00002 0.00000 2.09190 A58 2.09321 0.00001 0.00003 0.00001 0.00004 2.09324 A59 2.09808 -0.00001 -0.00001 -0.00003 -0.00004 2.09804 A60 2.08819 0.00001 0.00004 0.00002 0.00006 2.08825 A61 2.09531 -0.00001 -0.00004 -0.00001 -0.00005 2.09526 A62 2.09969 0.00000 0.00000 -0.00001 -0.00001 2.09968 A63 2.10631 -0.00001 -0.00007 0.00000 -0.00006 2.10624 A64 2.08509 0.00000 -0.00004 -0.00002 -0.00007 2.08503 A65 2.09177 0.00001 0.00011 0.00002 0.00013 2.09190 A66 2.09894 0.00002 0.00005 0.00002 0.00008 2.09902 A67 2.13988 -0.00002 -0.00002 -0.00004 -0.00006 2.13982 A68 2.04391 0.00000 -0.00001 0.00002 0.00001 2.04392 A69 2.09309 0.00000 -0.00001 0.00000 -0.00001 2.09308 A70 2.08858 0.00000 0.00004 0.00000 0.00004 2.08862 A71 2.10150 0.00000 -0.00003 0.00001 -0.00003 2.10147 A72 2.06927 0.00000 0.00001 0.00002 0.00003 2.06930 A73 2.07599 -0.00001 -0.00004 -0.00002 -0.00005 2.07594 A74 2.13792 0.00001 0.00002 0.00000 0.00002 2.13794 A75 2.06230 -0.00001 -0.00003 0.00000 -0.00004 2.06227 A76 2.10201 0.00001 0.00002 -0.00001 0.00001 2.10202 A77 2.11887 0.00000 0.00002 0.00001 0.00002 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11851 0.00000 0.00001 0.00000 0.00001 2.11852 A80 2.08315 0.00000 0.00000 0.00000 -0.00001 2.08314 A81 2.08396 -0.00001 -0.00002 0.00002 0.00000 2.08396 A82 2.05156 0.00000 -0.00001 -0.00001 -0.00002 2.05154 A83 2.14762 0.00001 0.00003 -0.00001 0.00002 2.14764 A84 3.14122 0.00000 0.00000 -0.00010 -0.00010 3.14112 A85 3.14225 0.00000 0.00003 -0.00003 0.00000 3.14225 D1 0.00042 -0.00001 -0.00028 -0.00008 -0.00036 0.00006 D2 3.12809 -0.00001 -0.00019 0.00004 -0.00015 3.12794 D3 0.00811 0.00000 0.00000 0.00005 0.00004 0.00816 D4 -3.11256 0.00000 -0.00016 0.00002 -0.00014 -3.11269 D5 1.25631 0.00000 0.00014 -0.00040 -0.00025 1.25605 D6 -0.85777 0.00000 0.00020 -0.00044 -0.00024 -0.85801 D7 -2.95847 -0.00001 0.00029 -0.00043 -0.00013 -2.95861 D8 0.00555 -0.00001 -0.00023 0.00008 -0.00014 0.00541 D9 3.08607 -0.00001 0.00012 -0.00015 -0.00003 3.08604 D10 -0.00660 0.00000 0.00013 -0.00009 0.00004 -0.00656 D11 -3.14115 0.00000 0.00004 -0.00002 0.00002 -3.14113 D12 -3.08054 0.00000 -0.00026 0.00017 -0.00009 -3.08063 D13 0.06810 0.00000 -0.00035 0.00023 -0.00011 0.06799 D14 -1.58777 0.00000 0.00049 0.00010 0.00060 -1.58718 D15 2.55359 0.00001 0.00055 0.00006 0.00061 2.55420 D16 0.50968 -0.00001 0.00040 0.00003 0.00043 0.51011 D17 1.47945 0.00000 0.00092 -0.00018 0.00074 1.48019 D18 -0.66237 0.00001 0.00098 -0.00022 0.00075 -0.66162 D19 -2.70628 0.00000 0.00083 -0.00026 0.00057 -2.70571 D20 -0.00292 0.00002 0.00026 -0.00006 0.00021 -0.00271 D21 3.13202 0.00000 0.00000 -0.00005 -0.00005 3.13197 D22 -0.00085 -0.00001 -0.00019 0.00001 -0.00019 -0.00104 D23 -3.13566 0.00000 0.00007 0.00000 0.00007 -3.13559 D24 0.00442 0.00001 0.00003 0.00005 0.00008 0.00451 D25 3.13864 0.00001 0.00012 -0.00002 0.00010 3.13875 D26 -0.00885 0.00002 0.00049 0.00009 0.00058 -0.00827 D27 -3.13645 0.00002 0.00039 -0.00003 0.00036 -3.13609 D28 0.01552 -0.00002 -0.00050 -0.00005 -0.00055 0.01497 D29 -3.13648 -0.00001 -0.00013 0.00006 -0.00007 -3.13655 D30 0.94693 0.00000 0.00108 -0.00025 0.00084 0.94777 D31 3.06944 0.00001 0.00111 -0.00031 0.00080 3.07025 D32 -1.09729 -0.00001 0.00087 -0.00023 0.00065 -1.09665 D33 3.07185 0.00001 0.00115 -0.00018 0.00097 3.07282 D34 -1.08883 0.00002 0.00118 -0.00025 0.00093 -1.08789 D35 1.02762 0.00000 0.00094 -0.00016 0.00078 1.02840 D36 -1.11594 0.00000 0.00099 -0.00018 0.00081 -1.11513 D37 1.00657 0.00000 0.00102 -0.00024 0.00078 1.00735 D38 3.12302 -0.00001 0.00078 -0.00016 0.00062 3.12364 D39 -1.04023 0.00000 0.00000 0.00014 0.00014 -1.04010 D40 1.09147 -0.00001 0.00006 0.00015 0.00020 1.09168 D41 -3.12861 -0.00001 -0.00001 0.00016 0.00015 -3.12846 D42 3.12966 0.00000 0.00002 0.00016 0.00018 3.12984 D43 -1.02182 0.00000 0.00007 0.00017 0.00024 -1.02157 D44 1.04128 -0.00001 0.00001 0.00018 0.00019 1.04147 D45 1.02510 0.00001 0.00011 0.00011 0.00022 1.02532 D46 -3.12637 0.00001 0.00017 0.00012 0.00029 -3.12609 D47 -1.06328 0.00001 0.00010 0.00013 0.00023 -1.06304 D48 -0.03051 0.00001 0.00081 -0.00004 0.00077 -0.02974 D49 -3.13878 0.00000 -0.00008 -0.00005 -0.00012 -3.13890 D50 2.04186 0.00001 0.00092 -0.00008 0.00084 2.04271 D51 -1.06641 0.00000 0.00003 -0.00008 -0.00005 -1.06646 D52 -2.13232 0.00000 0.00075 0.00004 0.00079 -2.13154 D53 1.04259 -0.00001 -0.00014 0.00004 -0.00010 1.04248 D54 1.00613 0.00000 0.00003 -0.00002 0.00001 1.00614 D55 3.10283 0.00001 0.00006 0.00000 0.00006 3.10289 D56 -1.08934 0.00000 0.00000 0.00000 0.00000 -1.08934 D57 -1.13222 -0.00001 -0.00017 -0.00001 -0.00018 -1.13240 D58 0.96449 -0.00001 -0.00013 0.00000 -0.00013 0.96436 D59 3.05550 -0.00001 -0.00019 0.00000 -0.00019 3.05531 D60 3.08394 0.00001 0.00015 0.00001 0.00015 3.08409 D61 -1.10254 0.00001 0.00018 0.00002 0.00020 -1.10234 D62 0.98847 0.00001 0.00012 0.00002 0.00014 0.98862 D63 2.36947 -0.00002 -0.00057 -0.00021 -0.00078 2.36869 D64 -0.78739 -0.00002 -0.00046 -0.00009 -0.00055 -0.78794 D65 -1.76537 0.00002 -0.00025 -0.00023 -0.00048 -1.76585 D66 1.36096 0.00002 -0.00014 -0.00010 -0.00025 1.36072 D67 0.30949 -0.00001 -0.00058 -0.00026 -0.00085 0.30864 D68 -2.84737 -0.00001 -0.00048 -0.00013 -0.00061 -2.84798 D69 -0.01490 0.00001 0.00027 -0.00001 0.00027 -0.01463 D70 3.13800 0.00000 -0.00012 -0.00013 -0.00026 3.13774 D71 3.10367 0.00001 0.00045 0.00002 0.00047 3.10415 D72 -0.02662 0.00000 0.00005 -0.00010 -0.00005 -0.02667 D73 2.83295 -0.00001 -0.00067 0.00013 -0.00054 2.83241 D74 -0.30654 -0.00001 -0.00077 0.00019 -0.00058 -0.30712 D75 -0.32046 0.00001 -0.00025 0.00026 0.00001 -0.32045 D76 2.82323 0.00000 -0.00035 0.00032 -0.00003 2.82320 D77 3.13207 0.00000 0.00002 0.00015 0.00016 3.13224 D78 -0.02826 0.00000 -0.00009 0.00008 -0.00001 -0.02827 D79 -0.01160 0.00000 0.00012 0.00009 0.00020 -0.01140 D80 3.11125 0.00000 0.00001 0.00002 0.00003 3.11128 D81 -3.13570 0.00000 -0.00002 -0.00010 -0.00012 -3.13582 D82 -0.00028 0.00000 -0.00008 -0.00014 -0.00021 -0.00050 D83 0.00795 0.00000 -0.00012 -0.00005 -0.00017 0.00778 D84 -3.13982 0.00000 -0.00017 -0.00008 -0.00026 -3.14008 D85 0.00729 0.00000 -0.00003 -0.00006 -0.00008 0.00721 D86 3.13898 0.00000 0.00015 -0.00004 0.00011 3.13909 D87 -3.11581 0.00000 0.00008 0.00001 0.00009 -3.11572 D88 0.01588 0.00000 0.00025 0.00003 0.00028 0.01616 D89 3.13838 0.00000 -0.00002 -0.00001 -0.00002 3.13836 D90 0.00076 0.00000 -0.00007 -0.00002 -0.00008 0.00068 D91 0.00668 0.00000 -0.00019 -0.00002 -0.00021 0.00646 D92 -3.13095 -0.00001 -0.00024 -0.00003 -0.00027 -3.13122 D93 3.14121 0.00000 0.00002 0.00004 0.00006 3.14127 D94 0.00260 0.00000 0.00001 0.00002 0.00003 0.00263 D95 -0.00436 0.00000 0.00006 0.00006 0.00012 -0.00424 D96 3.14022 0.00000 0.00006 0.00003 0.00009 3.14031 D97 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00006 D98 -3.13545 0.00000 0.00009 0.00001 0.00010 -3.13536 D99 3.13854 0.00000 0.00003 0.00000 0.00004 3.13858 D100 0.00315 0.00000 0.00009 0.00004 0.00013 0.00327 D101 -3.10830 -0.00002 -0.00102 0.00001 -0.00101 -3.10931 D102 0.02739 -0.00001 -0.00071 0.00000 -0.00071 0.02668 D103 0.00177 -0.00001 -0.00018 0.00001 -0.00017 0.00160 D104 3.13745 0.00000 0.00013 0.00000 0.00013 3.13758 D105 -0.02342 0.00001 0.00073 0.00005 0.00078 -0.02264 D106 3.10718 0.00002 0.00103 -0.00002 0.00101 3.10819 D107 -3.13268 0.00000 -0.00013 0.00005 -0.00009 -3.13277 D108 -0.00208 0.00001 0.00017 -0.00002 0.00015 -0.00193 D109 3.13894 0.00002 0.00050 0.00002 0.00052 3.13946 D110 -0.00029 0.00000 0.00007 0.00003 0.00010 -0.00019 D111 0.00330 0.00001 0.00019 0.00003 0.00022 0.00352 D112 -3.13593 -0.00001 -0.00025 0.00005 -0.00020 -3.13613 D113 -3.14020 -0.00001 -0.00037 -0.00006 -0.00042 -3.14063 D114 0.00051 -0.00001 -0.00020 0.00000 -0.00020 0.00030 D115 -0.00098 0.00000 0.00007 -0.00007 0.00000 -0.00098 D116 3.13973 0.00001 0.00023 -0.00001 0.00022 3.13995 D117 0.00070 0.00000 -0.00008 0.00006 -0.00002 0.00068 D118 3.14093 0.00001 0.00025 0.00005 0.00030 3.14123 D119 -3.14000 -0.00001 -0.00025 0.00000 -0.00024 -3.14025 D120 0.00023 0.00000 0.00009 -0.00001 0.00008 0.00031 D121 3.13164 0.00001 0.00026 -0.00008 0.00018 3.13182 D122 0.00085 0.00000 -0.00004 -0.00002 -0.00005 0.00080 D123 -0.00862 0.00000 -0.00007 -0.00007 -0.00014 -0.00876 D124 -3.13941 -0.00001 -0.00036 -0.00001 -0.00037 -3.13978 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.005476 0.000006 NO RMS Displacement 0.001305 0.000004 NO Predicted change in Energy=-1.802812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992506 7.929502 6.676358 2 9 0 -2.010394 10.812017 2.836447 3 9 0 2.406386 9.473398 -0.004837 4 8 0 1.072689 8.393412 4.466123 5 7 0 1.119758 11.165778 5.085795 6 7 0 2.148948 10.901834 5.922293 7 7 0 2.709935 12.539365 4.466967 8 7 0 -0.511145 7.358810 6.485916 9 7 0 3.787951 4.283007 11.980831 10 6 0 3.073519 11.750087 5.512429 11 6 0 1.474668 12.137229 4.226737 12 6 0 -0.104150 10.395601 5.143494 13 6 0 -0.064930 9.168859 4.191067 14 6 0 -1.365208 8.318672 4.370922 15 6 0 -1.373048 7.102949 3.433000 16 6 0 -1.498663 7.859444 5.799414 17 6 0 -2.208967 7.238391 8.040418 18 6 0 -0.890766 7.009065 7.765342 19 6 0 2.996976 4.745864 11.270102 20 6 0 0.109761 6.431306 8.681824 21 6 0 -0.108182 6.401550 10.064581 22 6 0 0.832773 5.846676 10.916986 23 6 0 2.017149 5.318271 10.390792 24 6 0 2.250720 5.350562 9.011773 25 6 0 1.300423 5.904305 8.168149 26 6 0 0.059920 9.653035 2.749105 27 6 0 1.184908 9.327278 1.993673 28 6 0 1.308803 9.802434 0.698262 29 6 0 0.347384 10.603123 0.104272 30 6 0 -0.780628 10.934374 0.846602 31 6 0 -0.902807 10.458383 2.140714 32 1 0 4.042328 11.805782 5.988233 33 1 0 0.810784 12.515738 3.462891 34 1 0 0.910132 7.951697 5.318739 35 1 0 -2.220328 8.955681 4.134570 36 1 0 -2.757232 7.025453 8.945927 37 1 0 -1.011048 6.829704 10.485926 38 1 0 0.658550 5.829101 11.986627 39 1 0 3.169453 4.941643 8.607131 40 1 0 1.475259 5.925844 7.098996 41 1 0 1.959222 8.708067 2.426039 42 1 0 0.479141 10.957476 -0.910773 43 1 0 -1.564764 11.557593 0.433684 44 1 0 -0.943954 11.046275 4.897637 45 1 0 -0.211658 10.060528 6.175498 46 1 0 -0.492801 6.482598 3.613966 47 1 0 -2.268754 6.500327 3.600038 48 1 0 -1.364970 7.424921 2.389280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900853 0.000000 3 F 8.727543 5.419662 0.000000 4 O 4.650394 4.243924 4.789008 0.000000 5 N 5.469378 3.870733 5.516711 2.841165 0.000000 6 N 5.986478 5.179830 6.102259 3.093694 1.352267 7 N 7.658334 5.284301 5.430408 4.457521 2.190514 8 N 2.553256 5.243187 7.423836 2.767398 4.371863 9 N 9.349275 12.643913 13.134120 8.985483 10.101153 10 C 7.262800 5.821257 6.005714 4.045410 2.083414 11 C 6.607666 3.979290 5.086287 3.772937 1.344492 12 C 4.095597 3.021528 5.801600 2.419203 1.447223 13 C 4.035266 2.884406 4.879115 1.403977 2.488315 14 C 2.848611 2.997941 5.891145 2.440900 3.846052 15 C 3.718226 3.810416 5.632217 2.951994 5.045037 16 C 1.733639 4.214110 7.179386 2.945274 4.277526 17 C 1.718205 6.315976 9.540590 4.987877 5.935872 18 C 2.539764 6.325348 8.793170 4.081228 5.338581 19 C 8.192187 11.532498 12.240205 7.956231 9.109604 20 C 3.986295 7.606190 9.486142 4.748603 6.030485 21 C 4.704681 8.678511 10.823700 6.058440 6.999573 22 C 6.078968 9.901178 11.615317 6.939529 7.897974 23 C 6.761079 10.172044 11.202039 6.741676 7.946171 24 C 6.292576 9.280045 9.915707 5.595501 7.106976 25 C 4.975551 7.967070 8.986616 4.466824 6.100544 26 C 5.264142 2.374251 3.622480 2.358072 2.978552 27 C 6.429006 3.622799 2.346785 2.645319 3.597993 28 C 7.599130 4.075311 1.344359 4.029624 4.598358 29 C 7.841903 3.614905 2.351100 4.943140 5.072349 30 C 6.921540 2.342387 3.607833 4.795019 4.651428 31 C 5.597692 1.354935 4.065015 3.684321 3.642072 32 H 8.061511 6.896141 6.635752 4.772823 3.124966 33 H 6.769413 3.354720 4.881282 4.250722 2.133466 34 H 4.132095 4.782539 5.735400 0.973905 3.229323 35 H 2.847804 2.274902 6.229703 3.357087 4.116495 36 H 2.454303 7.226450 10.619396 6.050475 6.861047 37 H 4.432667 8.681707 11.345663 6.559357 7.245915 38 H 6.777968 10.755395 12.654289 7.956455 8.735806 39 H 7.115119 9.725888 9.761407 5.784382 7.439147 40 H 4.914691 7.361643 7.994784 3.630837 5.624613 41 H 6.571985 4.511418 2.587440 2.246529 3.717438 42 H 8.876121 4.501178 2.595666 5.986463 6.034287 43 H 7.360195 2.554944 4.506240 5.764440 5.385381 44 H 4.132154 2.332526 6.142717 3.360169 2.075715 45 H 3.539103 3.866452 6.737612 2.711233 2.044920 46 H 4.209549 4.653116 5.517780 2.613071 5.167088 47 H 3.468443 4.386398 6.609933 3.936892 5.954488 48 H 4.613298 3.476917 4.914385 3.345659 5.238233 6 7 8 9 10 6 N 0.000000 7 N 2.261457 0.000000 8 N 4.466182 6.425703 0.000000 9 N 9.121462 11.215512 7.624754 0.000000 10 C 1.319982 1.359465 5.751591 9.904943 0.000000 11 C 2.203580 1.321101 5.646293 11.276792 2.087872 12 C 2.437058 3.601734 3.345122 9.963003 3.473950 13 C 3.301757 4.374507 2.956639 9.969787 4.273008 14 C 4.629122 5.867731 2.474663 10.037547 5.725377 15 C 5.747396 6.877096 3.182552 10.375615 6.759576 16 C 4.751452 6.433457 1.302733 8.885331 6.010350 17 C 6.074429 8.066317 2.305120 7.760423 7.392616 18 C 5.271655 7.377571 1.379626 6.862370 6.577877 19 C 8.198425 10.349091 6.482502 1.159747 9.067292 20 C 5.635505 7.863480 2.463291 5.387737 6.864281 21 C 6.519643 8.771992 3.726335 4.831157 7.710522 22 C 7.227302 9.482540 4.871042 3.508547 8.311464 23 C 7.152694 9.365674 5.079776 2.595329 8.141412 24 C 6.353886 8.517337 4.247459 3.509709 7.340049 25 C 5.544290 7.727191 2.868322 4.832488 6.661072 26 C 3.999082 4.278379 4.421916 11.311948 4.595146 27 C 4.340813 4.331327 5.189577 11.487551 4.671028 28 C 5.404167 4.863856 6.540676 12.802601 5.484868 29 C 6.097887 5.325767 7.210272 13.886469 6.164049 30 C 5.860556 5.278927 6.682750 13.750769 6.106536 31 C 4.879570 4.774290 5.351779 12.528623 5.371046 32 H 2.099133 2.151200 6.384150 9.621231 1.080778 33 H 3.231722 2.148372 6.122098 12.214609 3.147507 34 H 3.256110 5.001150 1.932315 8.131702 4.375560 35 H 5.106274 6.104160 3.316645 10.931473 6.142639 36 H 6.945451 8.964051 3.347789 7.718230 8.252801 37 H 6.884371 9.092514 4.065702 5.634784 8.101205 38 H 8.045499 10.284994 5.828037 3.490500 9.099746 39 H 6.616166 8.664727 4.887642 3.492590 7.479391 40 H 5.157418 7.224311 2.524887 5.646217 6.244472 41 H 4.131876 4.405429 4.940223 10.687350 4.474522 42 H 7.034355 6.033151 8.285051 14.889265 6.972558 43 H 6.659318 5.958549 7.441062 14.659733 6.880725 44 H 3.261415 3.970604 4.038237 10.876781 4.124731 45 H 2.518803 4.195165 2.735934 9.114741 3.753219 46 H 5.642415 6.904314 3.002695 9.652329 6.638466 47 H 6.654489 7.874572 3.486327 10.575342 7.730271 48 H 6.076078 6.861426 4.185189 11.332345 6.939834 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344078 1.553561 0.000000 14 C 4.760994 2.549660 1.563933 0.000000 15 C 5.838105 3.921409 2.560043 1.535494 0.000000 16 C 5.441824 2.967657 2.521296 1.506416 2.487565 17 C 7.218859 4.773929 4.810519 3.917159 4.684592 18 C 6.664463 4.354479 4.257013 3.669095 4.360115 19 C 10.322726 8.892235 8.891056 8.910235 9.277560 20 C 7.366704 5.318005 5.262282 4.931690 5.495451 21 C 8.335697 6.337946 6.492922 6.137852 6.787467 22 C 9.205570 7.409707 7.555180 7.334360 7.902779 23 C 9.208042 7.603508 7.589378 7.528717 7.942882 24 C 8.340124 6.779485 6.571212 6.589546 6.879336 25 C 7.376613 5.594024 5.323409 5.230076 5.568288 26 C 3.218094 2.512255 1.526195 2.538072 3.004006 27 C 3.600883 3.567122 2.532931 3.629283 3.682722 28 C 4.234255 4.701954 3.806344 4.779155 4.685973 29 C 4.540812 5.063666 4.350749 5.133809 5.127527 30 C 4.237751 4.383056 3.848990 4.427693 4.660498 31 C 3.580838 3.107810 2.562979 3.125061 3.626302 32 H 3.131390 4.460435 5.201225 6.634537 7.613944 33 H 1.080496 2.855961 3.535353 4.814024 5.836806 34 H 4.362321 2.651820 1.924545 2.492028 3.080470 35 H 4.876857 2.751273 2.166650 1.092187 2.154692 36 H 8.143094 5.731949 5.869529 4.953869 5.684570 37 H 8.574733 6.486884 6.781742 6.303628 7.067494 38 H 10.033664 8.262149 8.511648 8.263929 8.883390 39 H 8.592823 7.242853 6.916083 7.064909 7.216453 40 H 6.843331 5.128085 4.620105 4.608282 4.789358 41 H 3.903391 3.806552 2.724858 3.871181 3.833328 42 H 5.364411 6.108198 5.433594 6.185566 6.095601 43 H 4.895036 5.066155 4.698243 5.102184 5.373687 44 H 2.736789 1.090455 2.190118 2.809751 4.228369 45 H 3.309690 1.090351 2.180497 2.760659 4.197308 46 H 6.018410 4.219253 2.780668 2.169157 1.091979 47 H 6.795632 4.716028 3.511013 2.171874 1.092403 48 H 5.800486 4.242676 2.824510 2.173867 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431530 0.000000 18 C 2.226558 1.365983 0.000000 19 C 7.735217 6.614030 5.702627 0.000000 20 C 3.596512 2.537575 1.474720 4.227991 0.000000 21 C 4.717049 3.034936 2.503600 3.719755 1.400143 22 C 5.972971 4.411768 3.775525 2.453621 2.420844 23 C 6.316585 5.202996 4.267052 1.435583 2.792408 24 C 5.538196 4.939255 3.764725 2.454100 2.420863 25 C 4.155522 3.756583 2.486777 3.720536 1.399739 26 C 3.866592 6.243104 5.749524 10.262262 6.751236 27 C 4.882597 7.241889 6.557035 10.503575 7.367087 28 C 6.138308 8.535589 7.911046 11.839875 8.748684 29 C 6.585614 8.991038 8.552326 12.884238 9.541223 30 C 5.873765 8.212882 7.955449 12.697138 9.080811 31 C 4.527208 6.846963 6.598060 11.453686 7.747824 32 H 6.805279 8.009445 7.106478 8.878815 7.183698 33 H 5.698593 7.610719 7.192344 11.229556 8.046677 34 H 2.458018 4.200609 3.180826 7.074673 3.776576 35 H 2.119962 4.266715 4.328921 9.790742 5.699062 36 H 3.489998 1.079762 2.208562 6.611296 2.939798 37 H 4.823021 2.753642 2.729141 4.584930 2.160953 38 H 6.859845 5.077531 4.648864 2.674892 3.403754 39 H 6.179656 5.875679 4.633381 2.675722 3.403878 40 H 3.777822 4.022757 2.686161 4.594138 2.150679 41 H 4.904772 7.145278 6.286271 9.746457 6.909341 42 H 7.650890 10.058893 9.630243 13.903141 10.613227 43 H 6.517034 8.771141 8.654283 13.588123 9.854678 44 H 3.358094 5.096794 4.952336 9.789506 6.060391 45 H 2.577323 3.928311 3.507167 8.030939 4.422244 46 H 2.771939 4.807278 4.203507 8.591345 5.103812 47 H 2.697683 4.501698 4.416721 9.467626 5.611297 48 H 3.440305 5.716859 5.412934 10.250508 6.538977 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407682 1.399585 0.000000 24 C 2.788799 2.426220 1.399033 0.000000 25 C 2.414099 2.788929 2.407753 1.386144 0.000000 26 C 8.007285 9.044333 9.000906 7.907711 6.705063 27 C 8.681678 9.584577 9.342183 8.136581 7.060754 28 C 10.064879 10.967997 10.703019 9.477386 8.425835 29 C 10.819821 11.822613 11.684617 10.514545 9.381540 30 C 10.294165 11.397385 11.421898 10.345920 9.123455 31 C 8.937394 10.064941 10.149418 9.123926 7.869170 32 H 7.940345 8.372861 8.097635 7.349934 6.862762 33 H 9.044894 10.002020 10.062538 9.176233 8.129591 34 H 5.095383 5.981426 5.821180 4.711855 3.530336 35 H 6.793363 8.061545 8.386136 7.534870 6.162495 36 H 2.942467 4.261775 5.272269 5.281021 4.280944 37 H 1.084442 2.133502 3.385772 3.872999 3.401669 38 H 2.147053 1.083879 2.157180 3.407897 3.872781 39 H 3.872773 3.408018 2.156640 1.083983 2.147718 40 H 3.395331 3.872480 3.390975 2.142663 1.083568 41 H 8.242664 9.030649 8.656290 7.397952 6.423934 42 H 11.897891 12.889578 12.723658 11.533989 10.422853 43 H 11.020917 12.176304 12.284268 11.254722 9.999546 44 H 6.997807 8.150163 8.470709 7.718368 6.494100 45 H 5.340767 6.428771 6.724975 6.024246 4.850901 46 H 6.462580 7.449540 7.319896 6.159930 4.928556 47 H 6.816755 7.973986 8.116684 7.143842 5.827685 48 H 7.844555 8.946658 8.938730 7.825189 6.543082 26 27 28 29 30 26 C 0.000000 27 C 1.393698 0.000000 28 C 2.405823 1.385356 0.000000 29 C 2.824968 2.428798 1.385010 0.000000 30 C 2.442923 2.786012 2.380970 1.390393 0.000000 31 C 1.394837 2.378987 2.720691 2.393956 1.384277 32 H 5.566493 5.501304 6.282464 7.051241 7.103283 33 H 3.044398 3.530559 3.905536 3.892706 3.446487 34 H 3.196941 3.608850 4.993294 5.876854 5.635162 35 H 2.757779 4.039450 4.997996 5.054751 4.098621 36 H 7.296653 8.317014 9.605637 10.030615 9.207915 37 H 8.305213 9.120223 10.488908 11.129365 10.479407 38 H 10.015620 10.600634 11.984882 12.809312 12.338364 39 H 8.135286 8.179856 9.467815 10.597879 10.570799 40 H 5.900567 6.141529 7.484989 8.489712 8.322670 41 H 2.145853 1.081631 2.146136 3.402920 3.867538 42 H 3.907943 3.404623 2.147430 1.083163 2.162388 43 H 3.410002 3.868924 3.377569 2.162368 1.083407 44 H 2.750467 3.989989 4.925119 4.984003 4.055870 45 H 3.461210 4.469420 5.690214 6.121007 5.429961 46 H 3.332440 3.678622 4.771626 5.477462 5.249710 47 H 4.010783 4.743400 5.667728 5.991452 5.427403 48 H 2.669134 3.205830 3.957420 4.272515 3.877832 31 32 33 34 35 31 C 0.000000 32 H 6.408841 0.000000 33 H 2.986178 4.162242 0.000000 34 H 4.435096 5.011272 4.927932 0.000000 35 H 2.823019 7.126008 4.723642 3.494284 0.000000 36 H 7.844414 8.822331 8.540355 5.240609 5.211833 37 H 9.100637 8.398048 9.218084 5.625799 6.806016 38 H 10.991365 9.118739 10.834591 7.002102 8.928507 39 H 9.425088 7.398442 9.454810 4.997847 8.072548 40 H 7.126267 6.511322 7.555759 2.755496 5.623619 41 H 3.366933 5.159883 4.110028 3.168659 4.522060 42 H 3.386805 7.811031 4.654794 6.930173 6.062162 43 H 2.135509 7.896461 3.967035 6.556780 4.571244 44 H 2.819208 5.160354 2.701282 3.631994 2.565538 45 H 4.112841 4.601888 3.798905 2.537641 3.069337 46 H 4.259747 7.385176 6.174215 2.651928 3.061293 47 H 4.434146 8.583769 6.759255 3.894320 2.513331 48 H 3.078518 7.834748 5.639412 3.746373 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336466 0.000000 38 H 4.727016 2.457818 0.000000 39 H 6.291474 4.956937 4.302697 0.000000 40 H 4.747028 4.297671 4.956340 2.472533 0.000000 41 H 8.221014 8.792754 10.069014 7.338699 5.459992 42 H 11.094569 12.212449 13.880755 11.576637 9.511360 43 H 9.717025 11.122370 13.085459 11.532079 9.240386 44 H 5.986956 7.000925 8.946547 8.242997 6.075968 45 H 4.833933 5.445827 7.240957 6.599070 4.560060 46 H 5.818260 6.900209 8.476681 6.381093 4.040874 47 H 5.393783 7.007550 8.908116 7.554772 5.156585 48 H 6.714730 8.126205 9.937320 8.086367 5.700487 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950531 2.518979 0.000000 44 H 4.472633 5.980862 4.535827 0.000000 45 H 4.538757 7.176138 6.086094 1.772254 0.000000 46 H 3.517996 6.437582 6.084314 4.762194 4.409316 47 H 4.912044 6.911188 6.008106 4.909633 4.851770 48 H 3.563435 5.173978 4.576380 4.425304 4.755208 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774403 1.771337 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320565 0.0729816 0.0655363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5305852121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4881305985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.001438 0.000276 -0.000113 Rot= 1.000000 -0.000003 -0.000011 0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543456 A.U. after 7 cycles NFock= 7 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 -0.000013160 -0.000001618 -0.000000578 2 9 -0.000001796 -0.000001603 0.000001868 3 9 0.000004383 -0.000001738 -0.000000802 4 8 0.000013643 0.000007435 -0.000015334 5 7 0.000003805 -0.000009664 -0.000014501 6 7 -0.000004519 -0.000001135 0.000015496 7 7 0.000010407 -0.000004461 0.000005284 8 7 0.000010520 -0.000011320 0.000008204 9 7 0.000027022 -0.000018339 0.000018846 10 6 0.000001402 0.000008076 -0.000016704 11 6 -0.000002696 0.000008975 0.000005803 12 6 -0.000010696 0.000004023 0.000007696 13 6 0.000000772 -0.000008965 -0.000000162 14 6 0.000003361 0.000011181 -0.000004354 15 6 -0.000008911 -0.000001121 -0.000004048 16 6 -0.000017561 0.000010153 0.000006874 17 6 0.000010103 -0.000000488 -0.000005756 18 6 0.000003180 0.000007295 0.000002484 19 6 -0.000033382 0.000015079 -0.000022691 20 6 0.000003287 -0.000004318 -0.000002643 21 6 -0.000001790 0.000007872 0.000002148 22 6 -0.000002413 -0.000004549 0.000008767 23 6 0.000005183 -0.000004303 -0.000006222 24 6 0.000006383 -0.000002267 -0.000004665 25 6 -0.000006557 -0.000004046 -0.000001947 26 6 -0.000006079 -0.000002126 -0.000001721 27 6 0.000003922 -0.000002341 -0.000003295 28 6 -0.000007693 0.000007815 -0.000002863 29 6 -0.000001818 -0.000006044 0.000001500 30 6 -0.000000758 0.000001774 0.000006407 31 6 0.000000795 0.000012767 -0.000015013 32 1 -0.000000292 -0.000004192 -0.000001164 33 1 0.000001274 -0.000002927 0.000001457 34 1 -0.000000594 -0.000017722 0.000018481 35 1 -0.000000731 0.000007346 0.000001948 36 1 0.000001252 0.000002444 -0.000002429 37 1 0.000000556 -0.000000529 -0.000000818 38 1 0.000000220 -0.000000892 -0.000000320 39 1 -0.000000878 -0.000002265 -0.000001524 40 1 0.000002797 0.000000687 -0.000000227 41 1 -0.000000420 -0.000001445 -0.000000382 42 1 -0.000001032 0.000000850 0.000001288 43 1 0.000001712 0.000002155 0.000002605 44 1 0.000007658 -0.000002972 0.000004489 45 1 -0.000001668 0.000004032 0.000005838 46 1 0.000001954 -0.000001408 0.000002090 47 1 0.000001853 0.000004156 -0.000000506 48 1 -0.000002001 0.000000687 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033382 RMS 0.000007791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037342 RMS 0.000004633 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 DE= -1.64D-07 DEPred=-1.80D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 4.55D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00105 0.00204 0.00311 0.00337 Eigenvalues --- 0.00493 0.00611 0.00785 0.01017 0.01147 Eigenvalues --- 0.01374 0.01448 0.01588 0.01725 0.01831 Eigenvalues --- 0.01934 0.01987 0.02012 0.02058 0.02107 Eigenvalues --- 0.02139 0.02154 0.02189 0.02204 0.02240 Eigenvalues --- 0.02263 0.02392 0.02402 0.02555 0.02614 Eigenvalues --- 0.02743 0.02936 0.03435 0.03589 0.03779 Eigenvalues --- 0.04133 0.04284 0.04601 0.04662 0.05054 Eigenvalues --- 0.05181 0.05500 0.05639 0.06049 0.06328 Eigenvalues --- 0.07453 0.07690 0.07877 0.08577 0.10114 Eigenvalues --- 0.11250 0.11577 0.11960 0.12507 0.13050 Eigenvalues --- 0.13640 0.14243 0.14562 0.14847 0.15300 Eigenvalues --- 0.15491 0.15720 0.15812 0.15920 0.16086 Eigenvalues --- 0.16498 0.17105 0.17687 0.18757 0.18843 Eigenvalues --- 0.19124 0.19978 0.20614 0.21248 0.21619 Eigenvalues --- 0.21705 0.22075 0.22525 0.22829 0.23346 Eigenvalues --- 0.23747 0.24345 0.24586 0.25192 0.26045 Eigenvalues --- 0.26599 0.27354 0.27666 0.28468 0.29437 Eigenvalues --- 0.30192 0.31015 0.32451 0.32979 0.33144 Eigenvalues --- 0.33957 0.34193 0.34411 0.34530 0.34853 Eigenvalues --- 0.35074 0.35433 0.35447 0.35513 0.35564 Eigenvalues --- 0.35643 0.35697 0.35766 0.35981 0.36449 Eigenvalues --- 0.37041 0.37179 0.37709 0.38440 0.39341 Eigenvalues --- 0.40147 0.41403 0.42111 0.42647 0.43352 Eigenvalues --- 0.43870 0.44398 0.45408 0.46133 0.46439 Eigenvalues --- 0.46965 0.47330 0.47776 0.48803 0.49371 Eigenvalues --- 0.50408 0.50657 0.52229 0.53160 0.56486 Eigenvalues --- 0.58368 0.64868 1.19028 Eigenvalue 1 is 1.39D-07 Eigenvector: D74 D63 D76 D73 D65 1 -0.27815 0.26920 -0.26694 -0.24468 0.24169 D67 D75 D50 D64 D12 1 0.23962 -0.23347 0.15859 0.14027 -0.13633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-9.59550069D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.00673 0.00615 0.20454 0.08113 0.71491 Iteration 1 RMS(Cart)= 0.00065836 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 -0.00001 0.00001 0.00000 3.27610 R2 3.24694 0.00000 0.00001 -0.00005 -0.00004 3.24689 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54047 0.00001 0.00002 0.00007 0.00009 2.54056 R5 2.65313 0.00002 0.00002 0.00009 0.00011 2.65324 R6 1.84041 0.00002 0.00006 0.00000 0.00007 1.84048 R7 2.55541 0.00000 0.00000 -0.00008 -0.00007 2.55534 R8 2.54072 0.00000 -0.00001 -0.00010 -0.00011 2.54061 R9 2.73486 0.00000 0.00002 0.00001 0.00003 2.73488 R10 2.49440 0.00001 0.00002 0.00001 0.00003 2.49444 R11 2.56902 -0.00001 -0.00003 0.00006 0.00003 2.56905 R12 2.49652 0.00000 0.00001 0.00007 0.00008 2.49660 R13 2.46181 0.00002 0.00003 0.00003 0.00006 2.46187 R14 2.60711 -0.00001 -0.00002 0.00000 -0.00002 2.60709 R15 2.19160 0.00004 0.00003 0.00003 0.00006 2.19166 R16 2.04237 0.00000 0.00000 0.00004 0.00003 2.04241 R17 2.04184 0.00000 -0.00001 -0.00004 -0.00004 2.04180 R18 2.93580 0.00001 0.00004 0.00002 0.00005 2.93586 R19 2.06066 -0.00001 -0.00002 -0.00002 -0.00004 2.06062 R20 2.06046 0.00000 0.00001 -0.00003 -0.00002 2.06045 R21 2.95541 -0.00001 -0.00002 -0.00006 -0.00008 2.95533 R22 2.88409 0.00001 0.00005 -0.00006 -0.00001 2.88408 R23 2.90166 0.00000 0.00001 0.00007 0.00008 2.90174 R24 2.84671 0.00001 0.00002 0.00002 0.00004 2.84676 R25 2.06393 0.00000 0.00001 0.00001 0.00002 2.06395 R26 2.06354 0.00000 0.00002 -0.00002 0.00000 2.06354 R27 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R28 2.06412 0.00000 -0.00001 0.00002 0.00001 2.06413 R29 2.58133 0.00000 -0.00001 -0.00002 -0.00003 2.58131 R30 2.04045 0.00000 -0.00001 -0.00004 -0.00005 2.04041 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78680 R32 2.71286 -0.00001 -0.00001 0.00000 -0.00002 2.71284 R33 2.64589 0.00000 0.00001 0.00002 0.00002 2.64591 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00001 -0.00003 -0.00002 2.61837 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64483 0.00001 0.00001 0.00006 0.00007 2.64490 R38 2.04823 0.00000 0.00000 0.00001 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00002 0.00003 2.64382 R40 2.61943 0.00000 0.00001 0.00001 0.00001 2.61945 R41 2.04843 0.00000 0.00000 0.00003 0.00003 2.04846 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63371 0.00001 0.00001 -0.00004 -0.00003 2.63368 R44 2.63586 0.00001 0.00002 0.00003 0.00005 2.63591 R45 2.61794 0.00000 0.00000 0.00001 0.00001 2.61796 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61729 0.00000 -0.00001 -0.00003 -0.00004 2.61725 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61590 -0.00001 -0.00002 -0.00002 -0.00004 2.61587 R51 2.04734 0.00000 -0.00001 0.00001 0.00000 2.04734 A1 1.56318 -0.00001 -0.00003 0.00000 -0.00002 1.56315 A2 1.86165 0.00001 0.00003 -0.00008 -0.00005 1.86160 A3 1.91279 0.00000 0.00001 0.00006 0.00007 1.91287 A4 2.11193 0.00000 0.00002 0.00007 0.00008 2.11201 A5 2.25652 0.00000 -0.00001 -0.00013 -0.00014 2.25638 A6 1.78809 -0.00001 -0.00003 0.00001 -0.00002 1.78807 A7 1.78563 0.00000 -0.00001 -0.00003 -0.00004 1.78559 A8 1.95793 0.00000 0.00000 -0.00005 -0.00006 1.95787 A9 2.00926 0.00001 0.00002 -0.00003 -0.00001 2.00926 A10 2.12268 0.00000 -0.00003 0.00008 0.00004 2.12272 A11 2.15122 0.00000 0.00001 -0.00005 -0.00004 2.15118 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14435 0.00000 -0.00002 0.00014 0.00011 2.14446 A14 2.20983 0.00000 0.00002 -0.00013 -0.00011 2.20972 A15 1.95458 0.00000 0.00000 0.00006 0.00006 1.95464 A16 1.90156 0.00000 -0.00004 -0.00008 -0.00013 1.90143 A17 1.85945 0.00000 0.00003 -0.00004 -0.00001 1.85944 A18 1.93092 0.00000 -0.00001 0.00009 0.00008 1.93100 A19 1.91780 0.00001 0.00004 -0.00006 -0.00002 1.91778 A20 1.89741 0.00000 -0.00002 0.00003 0.00001 1.89741 A21 1.91397 0.00000 0.00002 -0.00004 -0.00002 1.91395 A22 1.92933 0.00001 0.00009 0.00000 0.00009 1.92941 A23 1.86924 0.00000 0.00000 -0.00003 -0.00003 1.86921 A24 1.91534 -0.00001 -0.00009 0.00004 -0.00005 1.91529 A25 1.90793 0.00001 0.00002 0.00001 0.00003 1.90796 A26 1.92744 0.00000 -0.00003 0.00003 -0.00001 1.92743 A27 1.94379 0.00000 0.00003 0.00006 0.00009 1.94389 A28 1.92669 0.00000 0.00000 0.00002 0.00002 1.92671 A29 1.88494 0.00000 -0.00005 -0.00002 -0.00007 1.88487 A30 1.91497 0.00000 -0.00002 -0.00006 -0.00008 1.91489 A31 1.90244 0.00000 0.00002 0.00006 0.00008 1.90252 A32 1.88983 0.00000 0.00001 -0.00006 -0.00005 1.88978 A33 1.92244 0.00000 0.00000 -0.00010 -0.00011 1.92234 A34 1.92575 0.00000 -0.00001 0.00008 0.00007 1.92583 A35 1.92863 0.00000 0.00001 0.00009 0.00010 1.92874 A36 1.89888 0.00000 -0.00001 -0.00001 -0.00002 1.89886 A37 1.89637 0.00000 0.00001 -0.00005 -0.00003 1.89633 A38 1.89103 0.00000 0.00000 -0.00002 -0.00002 1.89100 A39 1.98466 0.00001 0.00001 0.00001 0.00003 1.98469 A40 2.14563 0.00001 0.00005 -0.00004 0.00002 2.14564 A41 2.15281 -0.00001 -0.00007 0.00003 -0.00004 2.15277 A42 1.92594 0.00001 0.00004 -0.00001 0.00003 1.92597 A43 2.11010 -0.00001 -0.00004 0.00002 -0.00001 2.11009 A44 2.24692 0.00000 0.00000 -0.00002 -0.00002 2.24690 A45 1.99295 0.00000 -0.00002 0.00004 0.00002 1.99297 A46 2.08169 0.00000 0.00003 0.00002 0.00005 2.08174 A47 2.20849 0.00000 -0.00001 -0.00006 -0.00008 2.20842 A48 2.11351 -0.00001 -0.00003 -0.00004 -0.00006 2.11345 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07925 0.00000 0.00002 0.00004 0.00006 2.07931 A51 2.10639 0.00000 -0.00001 -0.00002 -0.00003 2.10636 A52 2.10008 0.00000 -0.00001 0.00005 0.00004 2.10012 A53 2.07656 0.00000 0.00002 -0.00003 -0.00001 2.07655 A54 2.08814 0.00000 -0.00002 0.00000 -0.00002 2.08812 A55 2.09953 0.00000 0.00001 -0.00004 -0.00003 2.09950 A56 2.09547 0.00000 0.00001 0.00004 0.00005 2.09552 A57 2.09190 0.00000 -0.00002 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0.00000 -0.00002 0.00028 0.00027 -3.10904 D102 0.02668 0.00000 0.00000 0.00021 0.00021 0.02688 D103 0.00160 0.00000 -0.00001 -0.00005 -0.00006 0.00154 D104 3.13758 0.00000 0.00000 -0.00012 -0.00012 3.13746 D105 -0.02264 0.00000 -0.00005 -0.00006 -0.00010 -0.02274 D106 3.10819 0.00000 0.00002 -0.00027 -0.00025 3.10794 D107 -3.13277 0.00000 -0.00005 0.00028 0.00023 -3.13254 D108 -0.00193 0.00000 0.00002 0.00006 0.00009 -0.00185 D109 3.13946 0.00000 -0.00002 -0.00005 -0.00007 3.13939 D110 -0.00019 0.00000 -0.00003 0.00002 -0.00001 -0.00020 D111 0.00352 0.00000 -0.00003 0.00002 -0.00001 0.00351 D112 -3.13613 0.00000 -0.00005 0.00010 0.00005 -3.13608 D113 -3.14063 0.00000 0.00005 0.00006 0.00012 -3.14051 D114 0.00030 0.00000 0.00000 0.00000 -0.00001 0.00030 D115 -0.00098 0.00000 0.00007 -0.00001 0.00006 -0.00092 D116 3.13995 0.00000 0.00001 -0.00008 -0.00007 3.13988 D117 0.00068 0.00000 -0.00006 0.00003 -0.00003 0.00064 D118 3.14123 0.00000 -0.00005 -0.00007 -0.00012 3.14111 D119 -3.14025 0.00000 0.00000 0.00010 0.00009 -3.14015 D120 0.00031 0.00000 0.00001 -0.00001 0.00000 0.00031 D121 3.13182 0.00000 0.00008 -0.00027 -0.00018 3.13164 D122 0.00080 0.00000 0.00002 -0.00006 -0.00004 0.00076 D123 -0.00876 0.00000 0.00007 -0.00017 -0.00009 -0.00885 D124 -3.13978 0.00000 0.00001 0.00004 0.00005 -3.13973 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003738 0.000006 NO RMS Displacement 0.000658 0.000004 NO Predicted change in Energy=-1.921104D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992268 7.929854 6.676809 2 9 0 -2.010344 10.811762 2.836077 3 9 0 2.407135 9.473519 -0.004264 4 8 0 1.072802 8.393541 4.466441 5 7 0 1.119477 11.166331 5.085396 6 7 0 2.148897 10.902901 5.921711 7 7 0 2.709030 12.540291 4.465856 8 7 0 -0.510967 7.358795 6.486050 9 7 0 3.787180 4.281029 11.980752 10 6 0 3.073164 11.751268 5.511343 11 6 0 1.473720 12.137812 4.226192 12 6 0 -0.104223 10.395819 5.143413 13 6 0 -0.064909 9.168889 4.191187 14 6 0 -1.365176 8.318782 4.371146 15 6 0 -1.373259 7.102972 3.433268 16 6 0 -1.498558 7.859532 5.799662 17 6 0 -2.208591 7.238809 8.040794 18 6 0 -0.890480 7.009257 7.765553 19 6 0 2.996421 4.744409 11.270075 20 6 0 0.109970 6.431269 8.681965 21 6 0 -0.108045 6.401449 10.064722 22 6 0 0.832700 5.846165 10.917071 23 6 0 2.016977 5.317509 10.390805 24 6 0 2.250705 5.350059 9.011804 25 6 0 1.300559 5.904168 8.168238 26 6 0 0.060006 9.652777 2.749140 27 6 0 1.185194 9.327186 1.993960 28 6 0 1.309266 9.802361 0.698566 29 6 0 0.347888 10.602876 0.104323 30 6 0 -0.780303 10.934010 0.846430 31 6 0 -0.902674 10.458047 2.140513 32 1 0 4.042133 11.807340 5.986818 33 1 0 0.809605 12.515963 3.462401 34 1 0 0.910024 7.951656 5.318967 35 1 0 -2.220250 8.955919 4.134937 36 1 0 -2.756731 7.026036 8.946390 37 1 0 -1.010842 6.829719 10.486098 38 1 0 0.658367 5.828432 11.986694 39 1 0 3.169367 4.941008 8.607100 40 1 0 1.475510 5.925857 7.099110 41 1 0 1.959562 8.708145 2.426487 42 1 0 0.479811 10.957297 -0.910665 43 1 0 -1.564386 11.557192 0.433359 44 1 0 -0.944147 11.046331 4.897630 45 1 0 -0.211469 10.060891 6.175483 46 1 0 -0.492961 6.482674 3.614161 47 1 0 -2.268901 6.500320 3.600504 48 1 0 -1.365349 7.424779 2.389489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901101 0.000000 3 F 8.727725 5.419645 0.000000 4 O 4.650326 4.244016 4.788945 0.000000 5 N 5.469354 3.870522 5.516187 2.841417 0.000000 6 N 5.986715 5.179645 6.101393 3.093974 1.352228 7 N 7.658280 5.283605 5.429382 4.457889 2.190497 8 N 2.553302 5.243416 7.423715 2.767281 4.372357 9 N 9.349153 12.644637 13.134195 8.985849 10.102967 10 C 7.262988 5.820806 6.004470 4.045689 2.083381 11 C 6.607381 3.978634 5.085909 3.773330 1.344431 12 C 4.095496 3.021606 5.801391 2.419256 1.447238 13 C 4.035215 2.884454 4.879099 1.404035 2.488404 14 C 2.848645 2.997937 5.891346 2.440985 3.846062 15 C 3.718263 3.810202 5.632717 2.952327 5.045211 16 C 1.733639 4.214311 7.179480 2.945256 4.277756 17 C 1.718181 6.316199 9.540535 4.987680 5.935979 18 C 2.539759 6.325573 8.793003 4.081037 5.338954 19 C 8.192042 11.533117 12.240198 7.956501 9.111216 20 C 3.986262 7.606501 9.485928 4.748495 6.031188 21 C 4.704542 8.678877 10.823503 6.058348 7.000328 22 C 6.078812 9.901642 11.615167 6.939553 7.899040 23 C 6.760964 10.172513 11.201879 6.741774 7.947426 24 C 6.292560 9.280427 9.915486 5.595584 7.108120 25 C 4.975553 7.967339 8.986354 4.466783 6.101398 26 C 5.264164 2.374269 3.622483 2.358083 2.978492 27 C 6.429059 3.622787 2.346796 2.645277 3.597742 28 C 7.599268 4.075249 1.344404 4.029587 4.597904 29 C 7.842146 3.614882 2.351114 4.943150 5.071876 30 C 6.921782 2.342358 3.607834 4.795045 4.651019 31 C 5.597870 1.354937 4.064997 3.684377 3.641854 32 H 8.061873 6.895710 6.634229 4.773101 3.124959 33 H 6.768977 3.353907 4.881222 4.251086 2.133457 34 H 4.131839 4.782624 5.735346 0.973940 3.229947 35 H 2.847795 2.274918 6.230055 3.357135 4.116196 36 H 2.454254 7.226668 10.619316 6.050234 6.861071 37 H 4.432497 8.682079 11.345480 6.559221 7.246519 38 H 6.777757 10.755900 12.654166 7.956491 8.736916 39 H 7.115123 9.726246 9.761160 5.784516 7.440369 40 H 4.914812 7.361840 7.994482 3.630783 5.625333 41 H 6.572031 4.511443 2.587406 2.246493 3.717286 42 H 8.876401 4.501125 2.595715 5.986464 6.033707 43 H 7.360509 2.554916 4.506238 5.764477 5.384918 44 H 4.131914 2.332767 6.142751 3.360254 2.075621 45 H 3.539137 3.866702 6.737311 2.711132 2.044921 46 H 4.209593 4.652834 5.518035 2.613313 5.167313 47 H 3.468498 4.386311 6.610565 3.937145 5.954634 48 H 4.613359 3.476653 4.915183 3.346163 5.238462 6 7 8 9 10 6 N 0.000000 7 N 2.261484 0.000000 8 N 4.466995 6.426310 0.000000 9 N 9.123878 11.218354 7.624858 0.000000 10 C 1.320000 1.359483 5.752380 9.907954 0.000000 11 C 2.203555 1.321144 5.646675 11.278933 2.087883 12 C 2.437094 3.601700 3.345389 9.964079 3.473962 13 C 3.301885 4.374532 2.956654 9.970310 4.273055 14 C 4.629323 5.867645 2.474685 10.037745 5.725459 15 C 5.747816 6.877191 3.182526 10.375595 6.759863 16 C 4.751938 6.433687 1.302767 8.885414 6.010772 17 C 6.074848 8.066529 2.305115 7.760219 7.393061 18 C 5.272384 7.378131 1.379615 6.862334 6.578648 19 C 8.200629 10.351607 6.482568 1.159777 9.070003 20 C 5.636641 7.864531 2.463313 5.387709 6.865549 21 C 6.520843 8.773175 3.726359 4.831163 7.711933 22 C 7.228871 9.484203 4.871082 3.508564 8.313352 23 C 7.154495 9.367632 5.079809 2.595351 8.143582 24 C 6.355556 8.519105 4.247503 3.509734 7.342013 25 C 5.545619 7.728490 2.868331 4.832508 6.662568 26 C 3.998934 4.278104 4.421861 11.312390 4.594840 27 C 4.340372 4.330864 5.189450 11.487822 4.670395 28 C 5.403463 4.862928 6.540583 12.802847 5.483831 29 C 6.097183 5.324616 7.210279 13.886830 6.162938 30 C 5.860004 5.277862 6.682815 13.751261 6.105615 31 C 4.879286 4.773611 5.351868 12.529190 5.370494 32 H 2.099189 2.151210 6.385100 9.624843 1.080796 33 H 3.231698 2.148332 6.122315 12.216480 3.147479 34 H 3.256985 5.001978 1.932041 8.132092 4.376441 35 H 5.106147 6.103690 3.316652 10.931634 6.142370 36 H 6.945786 8.964192 3.347754 7.717849 8.253184 37 H 6.885375 9.093481 4.065733 5.634787 8.102403 38 H 8.047107 10.286752 5.828074 3.490553 9.101725 39 H 6.617918 8.666655 4.887679 3.492677 7.481484 40 H 5.158554 7.225395 2.524924 5.646212 6.245712 41 H 4.131512 4.405231 4.940071 10.687541 4.474041 42 H 7.033503 6.031771 8.285061 14.889589 6.971231 43 H 6.658721 5.957314 7.441189 14.660289 6.879713 44 H 3.261324 3.970397 4.038396 10.877747 4.124606 45 H 2.518870 4.195183 2.736325 9.115764 3.753302 46 H 5.642924 6.904552 3.002608 9.652289 6.638873 47 H 6.654897 7.874635 3.486214 10.574967 7.730552 48 H 6.076499 6.861510 4.185227 11.332433 6.940093 11 12 13 14 15 11 C 0.000000 12 C 2.523042 0.000000 13 C 3.344115 1.553589 0.000000 14 C 4.760812 2.549604 1.563893 0.000000 15 C 5.838119 3.921465 2.560124 1.535537 0.000000 16 C 5.441867 2.967757 2.521300 1.506439 2.487549 17 C 7.218783 4.773876 4.810411 3.917143 4.684605 18 C 6.664728 4.354609 4.256956 3.669086 4.360110 19 C 10.324597 8.893166 8.891480 8.910381 9.277525 20 C 7.367385 5.318353 5.262341 4.931726 5.495450 21 C 8.336442 6.338318 6.492996 6.137862 6.787421 22 C 9.206714 7.410283 7.555376 7.334414 7.902729 23 C 9.209458 7.604198 7.589640 7.528804 7.942852 24 C 8.341425 6.780105 6.571444 6.589660 6.879381 25 C 7.377535 5.594453 5.323517 5.230144 5.568337 26 C 3.218022 2.512295 1.526188 2.538028 3.003962 27 C 3.600794 3.567020 2.532908 3.629363 3.682991 28 C 4.233854 4.701789 3.806317 4.779277 4.686282 29 C 4.540190 5.063567 4.350767 5.133951 5.127724 30 C 4.237044 4.383013 3.849005 4.427766 4.660491 31 C 3.580351 3.107862 2.563015 3.125074 3.626182 32 H 3.131416 4.460493 5.201298 6.634713 7.614340 33 H 1.080473 2.855853 3.535365 4.813711 5.836627 34 H 4.363004 2.652064 1.924587 2.491923 3.080504 35 H 4.876287 2.750982 2.166568 1.092195 2.154796 36 H 8.142925 5.731829 5.869385 4.953834 5.684578 37 H 8.575274 6.487165 6.781770 6.303610 7.067420 38 H 10.034863 8.262751 8.511857 8.263967 8.883302 39 H 8.594275 7.243513 6.916343 7.065037 7.216515 40 H 6.844124 5.128437 4.620190 4.608402 4.789518 41 H 3.903535 3.806460 2.724872 3.871328 3.833782 42 H 5.363652 6.108045 5.433600 6.185730 6.095854 43 H 4.894158 5.066110 4.698265 5.102269 5.373645 44 H 2.736465 1.090434 2.190185 2.809622 4.228307 45 H 3.309561 1.090342 2.180499 2.760727 4.197474 46 H 6.018554 4.219292 2.780636 2.169118 1.091978 47 H 6.795587 4.716069 3.511089 2.171960 1.092397 48 H 5.800557 4.242831 2.824744 2.173983 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.226535 1.365968 0.000000 19 C 7.735260 6.613807 5.702561 0.000000 20 C 3.596522 2.537508 1.474713 4.227932 0.000000 21 C 4.717019 3.034757 2.503560 3.719727 1.400156 22 C 5.972963 4.411562 3.775473 2.453603 2.420823 23 C 6.316602 5.202823 4.266996 1.435574 2.792359 24 C 5.538256 4.939186 3.764720 2.454118 2.420858 25 C 4.155557 3.756546 2.486770 3.720536 1.399733 26 C 3.866591 6.243026 5.749437 10.262599 6.751224 27 C 4.882611 7.241774 6.556867 10.503747 7.366943 28 C 6.138374 8.535539 7.910918 11.840024 8.748556 29 C 6.585756 8.991112 8.552316 12.884502 9.541219 30 C 5.873909 8.213001 7.955507 12.697526 9.080907 31 C 4.527331 6.847060 6.598135 11.454148 7.747967 32 H 6.805841 8.010109 7.107473 8.882078 7.185253 33 H 5.698486 7.610489 7.192442 11.231161 8.047163 34 H 2.457808 4.200268 3.180521 7.074969 3.776430 35 H 2.119955 4.266652 4.328874 9.790846 5.699056 36 H 3.489930 1.079738 2.208517 6.610907 2.939667 37 H 4.822973 2.753447 2.729118 4.584898 2.160990 38 H 6.859815 5.077277 4.648796 2.674910 3.403731 39 H 6.179726 5.875630 4.633380 2.675817 3.403879 40 H 3.777928 4.022836 2.686225 4.594120 2.150714 41 H 4.904798 7.145130 6.286063 9.746555 6.909136 42 H 7.651050 10.058989 9.630238 13.903371 10.613211 43 H 6.517225 8.771345 8.654417 13.588575 9.854849 44 H 3.358083 5.096619 4.952356 9.790319 6.060623 45 H 2.577561 3.928362 3.507400 8.031838 4.422662 46 H 2.771890 4.807307 4.203494 8.591296 5.103802 47 H 2.697625 4.501686 4.416639 9.467268 5.611153 48 H 3.440353 5.716895 5.412968 10.250572 6.539027 21 22 23 24 25 21 C 0.000000 22 C 1.385583 0.000000 23 C 2.407690 1.399623 0.000000 24 C 2.788863 2.426294 1.399047 0.000000 25 C 2.414147 2.788968 2.407743 1.386152 0.000000 26 C 8.007316 9.044470 9.001073 7.907813 6.705047 27 C 8.681567 9.584554 9.342183 8.136522 7.060600 28 C 10.064783 10.967974 10.703002 9.477300 8.425674 29 C 10.819862 11.822726 11.684719 10.514562 9.381480 30 C 10.294316 11.397620 11.422125 10.346055 9.123495 31 C 8.937590 10.065235 10.149720 9.124143 7.869277 32 H 7.942099 8.375170 8.100263 7.352295 6.864566 33 H 9.045441 10.002941 10.063710 9.177299 8.130299 34 H 5.095272 5.981458 5.821307 4.711983 3.530308 35 H 6.793311 8.061539 8.386178 7.534951 6.162531 36 H 2.942161 4.261419 5.271971 5.280870 4.280853 37 H 1.084442 2.133485 3.385785 3.873063 3.401719 38 H 2.147024 1.083882 2.157249 3.407983 3.872822 39 H 3.872851 3.408121 2.156701 1.083996 2.147725 40 H 3.395392 3.872516 3.390948 2.142631 1.083565 41 H 8.242480 9.030546 8.656216 7.397831 6.423728 42 H 11.897917 12.889668 12.723730 11.533974 10.422774 43 H 11.021151 12.176619 12.284564 11.254916 9.999647 44 H 6.998059 8.150618 8.471282 7.718874 6.494415 45 H 5.341198 6.429375 6.725666 6.024862 4.851356 46 H 6.462545 7.449497 7.319856 6.159956 4.928589 47 H 6.816538 7.973707 8.116402 7.143676 5.827575 48 H 7.844566 8.946680 8.938778 7.825302 6.543184 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405802 1.385363 0.000000 29 C 2.824999 2.428825 1.384990 0.000000 30 C 2.442945 2.786015 2.380922 1.390390 0.000000 31 C 1.394862 2.378974 2.720628 2.393940 1.384257 32 H 5.566151 5.500562 6.281251 7.049959 7.102266 33 H 3.044416 3.530677 3.905392 3.892271 3.445822 34 H 3.196928 3.608805 4.993256 5.876859 5.635177 35 H 2.757827 4.039637 4.998259 5.055062 4.098850 36 H 7.296552 8.316871 9.605567 10.030682 9.208033 37 H 8.305232 9.120105 10.488817 11.129425 10.479578 38 H 10.015790 10.600640 11.984891 12.809467 12.338646 39 H 8.135391 8.179800 9.467716 10.597864 10.570902 40 H 5.900493 6.141326 7.484777 8.489586 8.322637 41 H 2.145867 1.081636 2.146137 3.402931 3.867545 42 H 3.907964 3.404654 2.147440 1.083152 2.162362 43 H 3.410027 3.868926 3.377520 2.162354 1.083407 44 H 2.750695 3.990094 4.925188 4.984155 4.056068 45 H 3.461225 4.469242 5.689999 6.120915 5.429983 46 H 3.332204 3.678655 4.771691 5.477413 5.249504 47 H 4.010812 4.743725 5.668156 5.991813 5.427564 48 H 2.669262 3.206379 3.957990 4.272876 3.877888 31 32 33 34 35 31 C 0.000000 32 H 6.408258 0.000000 33 H 2.985683 4.162219 0.000000 34 H 4.435137 5.012228 4.928469 0.000000 35 H 2.823141 7.125833 4.722948 3.494149 0.000000 36 H 7.844500 8.822952 8.540034 5.240235 5.211750 37 H 9.100838 8.399571 9.218444 5.625630 6.805926 38 H 10.991700 9.121169 10.835567 7.002143 8.928477 39 H 9.425285 7.400953 9.456021 4.998045 8.072652 40 H 7.126303 6.512802 7.556360 2.755458 5.623720 41 H 3.366947 5.159270 4.110352 3.168634 4.522280 42 H 3.386769 7.809480 4.654236 6.930171 6.062503 43 H 2.135499 7.895348 3.966127 6.556809 4.571483 44 H 2.819485 5.160276 2.700990 3.632146 2.565144 45 H 4.112964 4.602044 3.798786 2.537762 3.069200 46 H 4.259471 7.385705 6.174162 2.651911 3.061319 47 H 4.434157 8.584178 6.759011 3.894233 2.513553 48 H 3.078437 7.835080 5.639301 3.746566 2.474234 36 37 38 39 40 36 H 0.000000 37 H 2.336101 0.000000 38 H 4.726584 2.457768 0.000000 39 H 6.291351 4.957016 4.302824 0.000000 40 H 4.747072 4.297743 4.956379 2.472472 0.000000 41 H 8.220830 8.792560 10.068933 7.338592 5.459747 42 H 11.094663 12.212499 13.880886 11.576584 9.511219 43 H 9.717240 11.122633 13.085827 11.532231 9.240407 44 H 5.986709 7.001088 8.947030 8.243551 6.076224 45 H 4.833904 5.446180 7.241582 6.599699 4.560427 46 H 5.818295 6.900156 8.476609 6.381130 4.041013 47 H 5.393779 7.007326 8.907779 7.554616 5.156633 48 H 6.714751 8.126182 9.937308 8.086498 5.700681 41 42 43 44 45 41 H 0.000000 42 H 4.287765 0.000000 43 H 4.950538 2.518931 0.000000 44 H 4.472716 5.980959 4.536010 0.000000 45 H 4.538531 7.175994 6.086155 1.772234 0.000000 46 H 3.518261 6.437591 6.084093 4.762124 4.409449 47 H 4.912505 6.911635 6.008253 4.909554 4.851928 48 H 3.564187 5.174390 4.576342 4.425362 4.755447 46 47 48 46 H 0.000000 47 H 1.776080 0.000000 48 H 1.774385 1.771323 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320685 0.0729728 0.0655335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5071388984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4646836697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000108 0.000120 -0.000193 Rot= 1.000000 -0.000006 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3660 3566. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543453 A.U. after 6 cycles NFock= 6 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 -0.000003586 0.000004949 -0.000010120 2 9 -0.000004111 -0.000008430 0.000003400 3 9 -0.000022059 0.000004285 0.000013010 4 8 -0.000031844 0.000012160 0.000002520 5 7 -0.000062491 -0.000023205 0.000004834 6 7 0.000041385 -0.000021773 0.000002953 7 7 -0.000020761 -0.000021389 0.000029683 8 7 -0.000026485 0.000009700 -0.000006065 9 7 -0.000025443 0.000007138 -0.000023417 10 6 -0.000001185 0.000031579 -0.000013851 11 6 0.000087651 0.000026823 -0.000037400 12 6 0.000009941 0.000001397 0.000014631 13 6 0.000036380 -0.000014541 0.000002259 14 6 -0.000021912 -0.000017826 0.000002168 15 6 0.000008377 0.000015970 -0.000002593 16 6 0.000013022 0.000013769 0.000005651 17 6 0.000002951 0.000000101 -0.000007726 18 6 0.000011291 -0.000008288 0.000006093 19 6 0.000032120 -0.000003651 0.000018820 20 6 -0.000000785 0.000014815 -0.000002192 21 6 0.000005239 -0.000006092 -0.000008604 22 6 0.000018374 -0.000012137 -0.000006599 23 6 -0.000014404 -0.000005356 0.000002176 24 6 -0.000004293 -0.000003528 0.000007624 25 6 0.000002842 -0.000008515 0.000008830 26 6 -0.000010251 0.000030707 -0.000003455 27 6 0.000006195 -0.000005396 -0.000014341 28 6 0.000035942 -0.000011102 -0.000019547 29 6 -0.000006081 -0.000001217 0.000008991 30 6 -0.000003923 0.000006873 -0.000002892 31 6 0.000003704 0.000004868 0.000010166 32 1 -0.000013618 -0.000008073 -0.000003315 33 1 -0.000017876 0.000000120 -0.000002846 34 1 0.000009069 -0.000004933 -0.000002474 35 1 0.000000554 -0.000002137 -0.000004763 36 1 -0.000008479 -0.000002140 0.000010910 37 1 0.000001958 0.000001909 -0.000004260 38 1 0.000007301 -0.000004538 -0.000001665 39 1 -0.000008140 -0.000000252 0.000008010 40 1 -0.000005132 0.000002975 -0.000003468 41 1 -0.000004971 0.000000882 -0.000001371 42 1 0.000002923 -0.000001104 -0.000006206 43 1 -0.000000581 0.000000912 0.000003827 44 1 -0.000011177 -0.000004667 -0.000003724 45 1 -0.000005717 -0.000001213 0.000011983 46 1 0.000002880 -0.000006506 0.000000404 47 1 -0.000002652 0.000007720 0.000005881 48 1 -0.000002140 0.000008356 0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087651 RMS 0.000015687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000044773 RMS 0.000008415 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= 3.55D-08 DEPred=-1.92D-08 R=-1.85D+00 Trust test=-1.85D+00 RLast= 2.12D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00002 0.00145 0.00186 0.00294 0.00388 Eigenvalues --- 0.00586 0.00714 0.00884 0.01017 0.01336 Eigenvalues --- 0.01368 0.01472 0.01626 0.01732 0.01805 Eigenvalues --- 0.01953 0.01984 0.02034 0.02062 0.02131 Eigenvalues --- 0.02147 0.02171 0.02190 0.02222 0.02224 Eigenvalues --- 0.02272 0.02338 0.02474 0.02538 0.02664 Eigenvalues --- 0.02831 0.02923 0.03491 0.03585 0.03736 Eigenvalues --- 0.04271 0.04465 0.04655 0.04970 0.05050 Eigenvalues --- 0.05244 0.05494 0.05646 0.05753 0.06190 Eigenvalues --- 0.07424 0.07543 0.07864 0.08635 0.10862 Eigenvalues --- 0.11302 0.11788 0.12398 0.12516 0.13251 Eigenvalues --- 0.13825 0.14040 0.14390 0.15063 0.15242 Eigenvalues --- 0.15422 0.15710 0.15822 0.15889 0.15997 Eigenvalues --- 0.16623 0.17056 0.17671 0.18691 0.18867 Eigenvalues --- 0.19136 0.20165 0.21201 0.21531 0.21598 Eigenvalues --- 0.21753 0.22122 0.22556 0.22778 0.23341 Eigenvalues --- 0.23823 0.24158 0.24548 0.25068 0.25801 Eigenvalues --- 0.26607 0.26950 0.28304 0.28725 0.29665 Eigenvalues --- 0.30527 0.30815 0.31967 0.32946 0.33568 Eigenvalues --- 0.34010 0.34383 0.34482 0.34554 0.34829 Eigenvalues --- 0.35123 0.35296 0.35430 0.35513 0.35586 Eigenvalues --- 0.35686 0.35735 0.35880 0.35923 0.36423 Eigenvalues --- 0.36810 0.37169 0.37777 0.38595 0.39275 Eigenvalues --- 0.40281 0.41261 0.42003 0.42623 0.43335 Eigenvalues --- 0.43617 0.44393 0.45451 0.46081 0.46394 Eigenvalues --- 0.47034 0.47359 0.48198 0.48985 0.49380 Eigenvalues --- 0.50128 0.50539 0.52104 0.52964 0.55599 Eigenvalues --- 0.58340 0.64587 1.19923 Eigenvalue 1 is 1.68D-05 Eigenvector: D34 D33 D54 D31 D60 1 -0.21355 -0.20615 -0.20173 -0.19473 -0.18885 D30 D35 D55 D57 D37 1 -0.18733 -0.18665 -0.18594 -0.18381 -0.18081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-4.85874371D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01832 0.05133 0.01443 0.77889 0.13702 Iteration 1 RMS(Cart)= 0.00036771 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24689 0.00001 0.00005 0.00001 0.00006 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54056 -0.00003 -0.00006 -0.00001 -0.00007 2.54048 R5 2.65324 -0.00002 -0.00008 -0.00001 -0.00009 2.65315 R6 1.84048 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55534 0.00003 0.00010 -0.00001 0.00008 2.55543 R8 2.54061 0.00004 0.00011 0.00001 0.00012 2.54073 R9 2.73488 0.00000 0.00000 -0.00002 -0.00002 2.73487 R10 2.49444 0.00000 -0.00001 0.00000 -0.00001 2.49442 R11 2.56905 -0.00002 -0.00007 0.00000 -0.00006 2.56899 R12 2.49660 -0.00003 -0.00007 -0.00001 -0.00008 2.49652 R13 2.46187 -0.00002 -0.00003 0.00000 -0.00003 2.46185 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19166 -0.00003 -0.00003 0.00000 -0.00003 2.19163 R16 2.04241 -0.00002 -0.00004 0.00000 -0.00004 2.04237 R17 2.04180 0.00001 0.00004 0.00001 0.00004 2.04184 R18 2.93586 -0.00001 -0.00003 0.00001 -0.00002 2.93584 R19 2.06062 0.00001 0.00002 0.00000 0.00002 2.06064 R20 2.06045 0.00001 0.00003 0.00000 0.00003 2.06047 R21 2.95533 0.00000 0.00006 -0.00001 0.00005 2.95538 R22 2.88408 0.00002 0.00006 0.00001 0.00006 2.88414 R23 2.90174 -0.00002 -0.00007 0.00000 -0.00007 2.90167 R24 2.84676 0.00000 -0.00002 0.00001 -0.00001 2.84675 R25 2.06395 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06354 0.00001 0.00002 0.00000 0.00002 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06413 -0.00001 -0.00002 0.00000 -0.00002 2.06411 R29 2.58131 0.00001 0.00002 0.00000 0.00002 2.58132 R30 2.04041 0.00001 0.00004 0.00000 0.00004 2.04045 R31 2.78680 0.00001 0.00002 0.00000 0.00002 2.78682 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64591 0.00000 -0.00002 0.00000 -0.00001 2.64590 R34 2.64511 0.00000 0.00001 0.00000 0.00001 2.64512 R35 2.61837 0.00001 0.00004 0.00000 0.00004 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64490 -0.00002 -0.00006 0.00000 -0.00006 2.64485 R38 2.04824 0.00000 -0.00001 0.00000 0.00000 2.04824 R39 2.64382 -0.00002 -0.00002 -0.00001 -0.00002 2.64379 R40 2.61945 0.00000 -0.00001 0.00000 -0.00001 2.61944 R41 2.04846 -0.00001 -0.00003 0.00000 -0.00003 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63368 0.00002 0.00004 0.00000 0.00004 2.63372 R44 2.63591 -0.00001 -0.00004 0.00000 -0.00003 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04400 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61725 0.00001 0.00002 0.00000 0.00002 2.61728 R48 2.62746 0.00001 0.00000 0.00001 0.00001 2.62747 R49 2.04686 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61587 0.00001 0.00002 -0.00001 0.00001 2.61588 R51 2.04734 0.00000 -0.00001 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56315 A2 1.86160 0.00002 0.00006 0.00001 0.00008 1.86168 A3 1.91287 -0.00002 -0.00008 0.00001 -0.00007 1.91280 A4 2.11201 0.00000 -0.00005 -0.00002 -0.00007 2.11195 A5 2.25638 0.00002 0.00013 0.00001 0.00014 2.25651 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78559 0.00001 0.00004 0.00000 0.00003 1.78562 A8 1.95787 0.00002 0.00005 0.00000 0.00005 1.95793 A9 2.00926 0.00001 0.00003 0.00001 0.00003 2.00929 A10 2.12272 -0.00001 -0.00008 -0.00001 -0.00008 2.12264 A11 2.15118 0.00000 0.00005 0.00000 0.00005 2.15123 A12 1.92898 0.00000 0.00001 -0.00001 0.00000 1.92898 A13 2.14446 -0.00001 -0.00014 0.00000 -0.00014 2.14432 A14 2.20972 0.00001 0.00013 0.00000 0.00013 2.20985 A15 1.95464 -0.00002 -0.00007 0.00002 -0.00005 1.95459 A16 1.90143 0.00001 0.00008 0.00001 0.00009 1.90152 A17 1.85944 0.00001 0.00004 0.00000 0.00004 1.85948 A18 1.93100 -0.00001 -0.00009 -0.00001 -0.00010 1.93091 A19 1.91778 0.00001 0.00008 -0.00002 0.00006 1.91784 A20 1.89741 0.00000 -0.00003 0.00000 -0.00003 1.89738 A21 1.91395 0.00000 0.00004 0.00001 0.00006 1.91401 A22 1.92941 0.00000 -0.00001 0.00001 0.00000 1.92942 A23 1.86921 0.00000 0.00003 0.00000 0.00003 1.86923 A24 1.91529 -0.00001 -0.00002 -0.00003 -0.00005 1.91524 A25 1.90796 0.00000 -0.00002 0.00000 -0.00001 1.90794 A26 1.92743 0.00000 -0.00003 0.00000 -0.00003 1.92741 A27 1.94389 -0.00001 -0.00007 0.00000 -0.00007 1.94382 A28 1.92671 0.00000 -0.00002 0.00001 -0.00001 1.92671 A29 1.88487 0.00001 0.00004 -0.00001 0.00003 1.88489 A30 1.91489 0.00001 0.00004 0.00002 0.00006 1.91495 A31 1.90252 0.00000 -0.00006 0.00000 -0.00006 1.90247 A32 1.88978 0.00000 0.00006 -0.00002 0.00004 1.88983 A33 1.92234 0.00001 0.00011 -0.00001 0.00009 1.92243 A34 1.92583 -0.00001 -0.00008 0.00000 -0.00008 1.92575 A35 1.92874 -0.00001 -0.00010 0.00002 -0.00009 1.92865 A36 1.89886 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89633 0.00000 0.00005 0.00000 0.00004 1.89638 A38 1.89100 0.00001 0.00002 0.00000 0.00002 1.89103 A39 1.98469 0.00000 -0.00002 0.00000 -0.00001 1.98468 A40 2.14564 0.00001 0.00004 -0.00001 0.00002 2.14567 A41 2.15277 0.00000 -0.00002 0.00001 -0.00001 2.15275 A42 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11009 0.00000 -0.00002 0.00001 -0.00001 2.11008 A44 2.24690 0.00000 0.00001 -0.00001 0.00000 2.24690 A45 1.99297 -0.00001 -0.00004 0.00000 -0.00004 1.99293 A46 2.08174 0.00000 -0.00002 0.00000 -0.00001 2.08173 A47 2.20842 0.00002 0.00006 -0.00001 0.00005 2.20847 A48 2.11345 0.00001 0.00004 -0.00001 0.00003 2.11348 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07931 -0.00001 -0.00004 0.00001 -0.00004 2.07927 A51 2.10636 0.00001 0.00003 -0.00001 0.00002 2.10638 A52 2.10012 -0.00001 -0.00005 -0.00001 -0.00006 2.10006 A53 2.07655 0.00000 0.00002 0.00002 0.00004 2.07659 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09950 0.00001 0.00004 0.00000 0.00004 2.09954 A56 2.09552 -0.00001 -0.00004 0.00000 -0.00004 2.09548 A57 2.09184 0.00001 0.00005 0.00000 0.00004 2.09188 A58 2.09326 0.00000 -0.00003 0.00001 -0.00003 2.09324 A59 2.09808 0.00000 -0.00001 0.00000 -0.00002 2.09807 A60 2.08821 0.00001 0.00002 0.00000 0.00003 2.08823 A61 2.09532 -0.00001 -0.00005 0.00000 -0.00005 2.09526 A62 2.09966 0.00000 0.00003 0.00000 0.00003 2.09969 A63 2.10623 0.00000 0.00001 -0.00001 0.00000 2.10624 A64 2.08509 -0.00001 -0.00005 0.00000 -0.00005 2.08505 A65 2.09184 0.00000 0.00004 0.00001 0.00004 2.09189 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13985 -0.00001 0.00001 0.00000 0.00001 2.13986 A68 2.04389 0.00000 0.00001 0.00000 0.00001 2.04390 A69 2.09306 0.00000 0.00002 0.00000 0.00003 2.09309 A70 2.08866 0.00000 -0.00004 0.00001 -0.00003 2.08863 A71 2.10145 0.00000 0.00002 -0.00001 0.00001 2.10146 A72 2.06925 0.00000 0.00002 0.00000 0.00003 2.06928 A73 2.07593 0.00001 0.00003 0.00000 0.00003 2.07596 A74 2.13800 -0.00001 -0.00005 0.00000 -0.00006 2.13794 A75 2.06223 0.00001 0.00004 0.00000 0.00004 2.06227 A76 2.10208 -0.00001 -0.00006 0.00000 -0.00006 2.10202 A77 2.11888 0.00000 0.00002 0.00000 0.00002 2.11889 A78 2.08153 0.00000 -0.00001 0.00000 0.00000 2.08152 A79 2.11850 0.00000 0.00002 0.00000 0.00002 2.11852 A80 2.08315 0.00000 -0.00002 0.00000 -0.00001 2.08314 A81 2.08395 -0.00001 -0.00001 0.00000 -0.00001 2.08394 A82 2.05152 0.00001 0.00002 0.00000 0.00002 2.05155 A83 2.14766 0.00000 -0.00001 0.00000 -0.00002 2.14765 A84 3.14118 0.00000 0.00003 -0.00001 0.00002 3.14119 A85 3.14217 0.00001 0.00007 0.00000 0.00007 3.14225 D1 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00011 D2 3.12810 0.00000 -0.00024 0.00003 -0.00020 3.12790 D3 0.00812 0.00000 0.00000 0.00002 0.00002 0.00814 D4 -3.11270 0.00000 0.00000 -0.00001 -0.00001 -3.11271 D5 1.25650 0.00000 -0.00001 -0.00015 -0.00016 1.25634 D6 -0.85754 0.00000 0.00000 -0.00014 -0.00014 -0.85768 D7 -2.95816 0.00000 0.00001 -0.00014 -0.00013 -2.95829 D8 0.00511 0.00001 0.00020 0.00000 0.00020 0.00531 D9 3.08589 0.00001 0.00028 0.00002 0.00029 3.08619 D10 -0.00624 -0.00001 -0.00021 -0.00001 -0.00022 -0.00646 D11 -3.14118 0.00000 0.00006 0.00002 0.00008 -3.14110 D12 -3.08049 -0.00001 -0.00029 -0.00003 -0.00031 -3.08081 D13 0.06775 0.00000 -0.00002 0.00000 -0.00002 0.06773 D14 -1.58719 0.00000 -0.00007 -0.00005 -0.00012 -1.58731 D15 2.55414 0.00001 0.00004 -0.00006 -0.00003 2.55411 D16 0.51010 0.00000 0.00001 -0.00007 -0.00006 0.51004 D17 1.48037 -0.00001 0.00001 -0.00003 -0.00001 1.48036 D18 -0.66149 0.00000 0.00012 -0.00004 0.00008 -0.66140 D19 -2.70552 0.00000 0.00010 -0.00005 0.00005 -2.70547 D20 -0.00252 -0.00001 -0.00013 0.00001 -0.00012 -0.00264 D21 3.13205 0.00000 -0.00001 -0.00001 -0.00002 3.13203 D22 -0.00104 0.00000 0.00002 -0.00002 0.00000 -0.00105 D23 -3.13549 0.00000 -0.00011 0.00001 -0.00010 -3.13559 D24 0.00432 0.00001 0.00012 0.00002 0.00013 0.00445 D25 3.13895 -0.00001 -0.00017 -0.00001 -0.00018 3.13877 D26 -0.00832 0.00000 0.00001 -0.00004 -0.00003 -0.00835 D27 -3.13625 0.00000 0.00024 -0.00006 0.00018 -3.13607 D28 0.01499 0.00000 -0.00001 0.00006 0.00005 0.01504 D29 -3.13667 0.00000 0.00003 0.00001 0.00004 -3.13663 D30 0.94805 0.00000 -0.00005 0.00007 0.00002 0.94808 D31 3.07059 0.00000 -0.00004 0.00008 0.00003 3.07062 D32 -1.09633 0.00000 -0.00010 0.00006 -0.00004 -1.09636 D33 3.07303 0.00000 -0.00006 0.00009 0.00003 3.07307 D34 -1.08761 0.00000 -0.00006 0.00010 0.00004 -1.08757 D35 1.02866 0.00000 -0.00011 0.00009 -0.00003 1.02863 D36 -1.11487 0.00000 -0.00011 0.00008 -0.00003 -1.11490 D37 1.00767 0.00000 -0.00010 0.00009 -0.00002 1.00765 D38 3.12394 0.00000 -0.00016 0.00007 -0.00009 3.12385 D39 -1.04032 0.00000 0.00010 -0.00001 0.00009 -1.04023 D40 1.09143 0.00000 0.00009 0.00002 0.00012 1.09155 D41 -3.12879 0.00000 0.00018 0.00000 0.00018 -3.12861 D42 3.12962 0.00000 0.00006 -0.00001 0.00005 3.12967 D43 -1.02182 0.00000 0.00006 0.00001 0.00007 -1.02174 D44 1.04114 0.00000 0.00015 -0.00001 0.00014 1.04128 D45 1.02511 0.00000 0.00011 0.00000 0.00011 1.02522 D46 -3.12633 0.00000 0.00011 0.00003 0.00014 -3.12619 D47 -1.06337 0.00001 0.00020 0.00001 0.00020 -1.06316 D48 -0.02999 0.00000 0.00026 0.00003 0.00029 -0.02970 D49 -3.13881 0.00000 -0.00007 0.00004 -0.00003 -3.13884 D50 2.04242 0.00001 0.00032 0.00005 0.00037 2.04279 D51 -1.06640 0.00000 -0.00001 0.00005 0.00005 -1.06635 D52 -2.13187 0.00000 0.00027 0.00002 0.00028 -2.13159 D53 1.04250 -0.00001 -0.00006 0.00002 -0.00004 1.04246 D54 1.00602 0.00000 0.00021 0.00002 0.00023 1.00625 D55 3.10273 0.00000 0.00024 0.00000 0.00025 3.10298 D56 -1.08941 0.00000 0.00015 0.00002 0.00017 -1.08924 D57 -1.13255 0.00000 0.00025 -0.00001 0.00024 -1.13231 D58 0.96416 0.00000 0.00028 -0.00002 0.00026 0.96442 D59 3.05520 0.00000 0.00019 0.00000 0.00018 3.05539 D60 3.08399 0.00000 0.00018 0.00000 0.00018 3.08418 D61 -1.10248 0.00000 0.00021 -0.00001 0.00020 -1.10227 D62 0.98856 0.00000 0.00012 0.00000 0.00013 0.98869 D63 2.36853 0.00001 0.00036 0.00006 0.00042 2.36894 D64 -0.78797 0.00000 0.00011 0.00008 0.00019 -0.78778 D65 -1.76593 0.00000 0.00029 0.00007 0.00037 -1.76556 D66 1.36076 0.00000 0.00004 0.00010 0.00014 1.36090 D67 0.30858 0.00000 0.00029 0.00008 0.00036 0.30894 D68 -2.84792 0.00000 0.00004 0.00010 0.00014 -2.84778 D69 -0.01461 0.00000 0.00000 -0.00005 -0.00005 -0.01465 D70 3.13792 0.00000 -0.00004 0.00000 -0.00004 3.13788 D71 3.10413 0.00000 0.00001 -0.00001 -0.00001 3.10413 D72 -0.02653 0.00000 -0.00003 0.00003 0.00000 -0.02652 D73 2.83268 0.00000 -0.00035 -0.00013 -0.00048 2.83220 D74 -0.30684 0.00000 -0.00042 -0.00015 -0.00057 -0.30741 D75 -0.32034 0.00000 -0.00031 -0.00018 -0.00049 -0.32083 D76 2.82332 0.00000 -0.00038 -0.00020 -0.00058 2.82274 D77 3.13204 0.00000 0.00006 -0.00006 0.00001 3.13205 D78 -0.02830 0.00000 -0.00004 -0.00004 -0.00008 -0.02838 D79 -0.01161 0.00000 0.00014 -0.00004 0.00009 -0.01152 D80 3.11123 0.00000 0.00003 -0.00003 0.00000 3.11124 D81 -3.13568 0.00000 -0.00004 0.00003 -0.00001 -3.13569 D82 -0.00039 0.00000 0.00001 0.00007 0.00008 -0.00031 D83 0.00794 0.00000 -0.00011 0.00002 -0.00010 0.00784 D84 -3.13995 0.00000 -0.00006 0.00005 -0.00001 -3.13996 D85 0.00730 0.00000 -0.00004 0.00003 -0.00001 0.00729 D86 3.13922 0.00000 -0.00010 0.00003 -0.00007 3.13914 D87 -3.11579 0.00000 0.00006 0.00002 0.00008 -3.11571 D88 0.01612 0.00000 0.00001 0.00001 0.00002 0.01614 D89 3.13861 -0.00001 -0.00025 -0.00001 -0.00026 3.13835 D90 0.00077 0.00000 -0.00008 0.00000 -0.00008 0.00069 D91 0.00667 0.00000 -0.00019 0.00000 -0.00019 0.00648 D92 -3.13117 0.00000 -0.00002 0.00001 -0.00001 -3.13118 D93 3.14097 0.00001 0.00027 -0.00001 0.00026 3.14122 D94 0.00241 0.00000 0.00021 0.00000 0.00021 0.00262 D95 -0.00438 0.00000 0.00010 -0.00002 0.00007 -0.00431 D96 3.14025 0.00000 0.00004 -0.00001 0.00003 3.14028 D97 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00002 D98 -3.13531 0.00000 -0.00006 -0.00002 -0.00008 -3.13538 D99 3.13851 0.00000 0.00006 0.00000 0.00006 3.13857 D100 0.00324 0.00000 0.00000 -0.00003 -0.00003 0.00321 D101 -3.10904 0.00000 -0.00026 0.00000 -0.00025 -3.10930 D102 0.02688 0.00000 -0.00018 -0.00002 -0.00020 0.02668 D103 0.00154 0.00000 0.00005 0.00000 0.00005 0.00159 D104 3.13746 0.00000 0.00013 -0.00002 0.00011 3.13757 D105 -0.02274 0.00000 0.00008 -0.00004 0.00004 -0.02270 D106 3.10794 0.00000 0.00025 -0.00001 0.00024 3.10819 D107 -3.13254 -0.00001 -0.00023 -0.00004 -0.00027 -3.13281 D108 -0.00185 0.00000 -0.00007 0.00000 -0.00007 -0.00192 D109 3.13939 0.00000 0.00003 0.00002 0.00004 3.13944 D110 -0.00020 0.00000 -0.00003 0.00000 -0.00003 -0.00023 D111 0.00351 0.00000 -0.00005 0.00004 -0.00001 0.00350 D112 -3.13608 0.00000 -0.00011 0.00002 -0.00009 -3.13617 D113 -3.14051 0.00000 -0.00004 -0.00001 -0.00005 -3.14056 D114 0.00030 0.00000 0.00002 -0.00001 0.00001 0.00031 D115 -0.00092 0.00000 0.00001 0.00001 0.00002 -0.00091 D116 3.13988 0.00000 0.00007 0.00001 0.00008 3.13997 D117 0.00064 0.00000 -0.00002 -0.00001 -0.00003 0.00061 D118 3.14111 0.00000 0.00005 0.00001 0.00007 3.14118 D119 -3.14015 0.00000 -0.00008 -0.00001 -0.00010 -3.14025 D120 0.00031 0.00000 -0.00001 0.00001 0.00000 0.00032 D121 3.13164 0.00001 0.00022 0.00004 0.00026 3.13190 D122 0.00076 0.00000 0.00005 0.00001 0.00006 0.00082 D123 -0.00885 0.00000 0.00014 0.00002 0.00016 -0.00869 D124 -3.13973 0.00000 -0.00002 -0.00002 -0.00004 -3.13977 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001818 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-5.828381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992502 7.929392 6.676490 2 9 0 -2.010187 10.812034 2.836321 3 9 0 2.406658 9.472969 -0.004663 4 8 0 1.072807 8.393445 4.466327 5 7 0 1.119619 11.166146 5.085568 6 7 0 2.148973 10.902604 5.922000 7 7 0 2.709255 12.540270 4.466531 8 7 0 -0.511055 7.358955 6.486033 9 7 0 3.787655 4.281991 11.980699 10 6 0 3.073214 11.751145 5.511956 11 6 0 1.474083 12.137735 4.226479 12 6 0 -0.104115 10.395703 5.143543 13 6 0 -0.064811 9.168880 4.191192 14 6 0 -1.365162 8.318837 4.371068 15 6 0 -1.373200 7.103127 3.433122 16 6 0 -1.498636 7.859569 5.799566 17 6 0 -2.208852 7.238300 8.040503 18 6 0 -0.890627 7.009134 7.765442 19 6 0 2.996730 4.745094 11.270050 20 6 0 0.109888 6.431285 8.681887 21 6 0 -0.107978 6.401700 10.064666 22 6 0 0.832846 5.846544 10.917041 23 6 0 2.017040 5.317778 10.390777 24 6 0 2.250584 5.349996 9.011749 25 6 0 1.300383 5.903963 8.168157 26 6 0 0.060078 9.652949 2.749168 27 6 0 1.185076 9.327071 1.993793 28 6 0 1.309042 9.802117 0.698345 29 6 0 0.347674 10.602773 0.104246 30 6 0 -0.780325 10.934188 0.846529 31 6 0 -0.902574 10.458319 2.140665 32 1 0 4.042061 11.807145 5.987639 33 1 0 0.809969 12.515978 3.462701 34 1 0 0.910128 7.951539 5.318858 35 1 0 -2.220194 8.955990 4.134772 36 1 0 -2.757096 7.025257 8.945997 37 1 0 -1.010703 6.830144 10.486014 38 1 0 0.658677 5.829047 11.986693 39 1 0 3.169190 4.940823 8.607081 40 1 0 1.475207 5.925469 7.099000 41 1 0 1.959346 8.707852 2.426228 42 1 0 0.479475 10.957028 -0.910827 43 1 0 -1.564400 11.557433 0.433542 44 1 0 -0.944067 11.046190 4.897747 45 1 0 -0.211429 10.060724 6.175603 46 1 0 -0.493067 6.482606 3.614123 47 1 0 -2.269014 6.500670 3.600132 48 1 0 -1.365031 7.425099 2.389406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901169 0.000000 3 F 8.727621 5.419669 0.000000 4 O 4.650474 4.243978 4.788976 0.000000 5 N 5.469657 3.870425 5.516682 2.841395 0.000000 6 N 5.986987 5.179597 6.102097 3.094025 1.352273 7 N 7.658600 5.283703 5.430606 4.458040 2.190517 8 N 2.553283 5.243238 7.423695 2.767309 4.372082 9 N 9.349263 12.644211 13.134013 8.985557 10.102120 10 C 7.263253 5.820818 6.005620 4.045877 2.083402 11 C 6.607805 3.978713 5.086574 3.773362 1.344494 12 C 4.095777 3.021542 5.801677 2.419257 1.447228 13 C 4.035395 2.884461 4.879122 1.403985 2.488343 14 C 2.848661 2.997922 5.891152 2.440970 3.846013 15 C 3.718103 3.810237 5.632215 2.952183 5.045082 16 C 1.733640 4.214208 7.179377 2.945313 4.277675 17 C 1.718211 6.316213 9.540513 4.987823 5.936189 18 C 2.539798 6.325480 8.793015 4.081121 5.338874 19 C 8.192158 11.532768 12.240104 7.956292 9.110503 20 C 3.986323 7.606334 9.485945 4.748498 6.030919 21 C 4.704686 8.678618 10.823468 6.058275 6.999882 22 C 6.078966 9.901361 11.615139 6.939452 7.898511 23 C 6.761063 10.172276 11.201901 6.741691 7.946950 24 C 6.292589 9.280298 9.915591 5.595587 7.107854 25 C 4.975570 7.967277 8.986469 4.466861 6.101278 26 C 5.264290 2.374251 3.622488 2.358094 2.978449 27 C 6.429099 3.622799 2.346780 2.645315 3.597994 28 C 7.599249 4.075311 1.344366 4.029622 4.598280 29 C 7.842074 3.614904 2.351114 4.943147 5.072165 30 C 6.921775 2.342383 3.607846 4.795041 4.651134 31 C 5.597944 1.354939 4.065017 3.684365 3.641804 32 H 8.062045 6.895705 6.635556 4.773280 3.124945 33 H 6.769342 3.353961 4.881796 4.251074 2.133454 34 H 4.132091 4.782641 5.735349 0.973937 3.229863 35 H 2.847927 2.274857 6.229763 3.357118 4.116206 36 H 2.454290 7.226734 10.619320 6.050416 6.861399 37 H 4.432646 8.681717 11.345360 6.559082 7.245965 38 H 6.777966 10.755570 12.654099 7.956352 8.736282 39 H 7.115138 9.726188 9.761349 5.784571 7.440191 40 H 4.914738 7.361855 7.994647 3.630949 5.625393 41 H 6.572026 4.511424 2.587416 2.246511 3.717586 42 H 8.876293 4.501173 2.595689 5.986467 6.034092 43 H 7.360472 2.554935 4.506253 5.764464 5.385018 44 H 4.132123 2.332577 6.142964 3.360203 2.075685 45 H 3.539467 3.866627 6.737621 2.711218 2.044951 46 H 4.209330 4.653017 5.517815 2.613335 5.167345 47 H 3.468236 4.386144 6.609918 3.937088 5.954496 48 H 4.613249 3.476677 4.914364 3.345796 5.238150 6 7 8 9 10 6 N 0.000000 7 N 2.261472 0.000000 8 N 4.466691 6.426104 0.000000 9 N 9.122808 11.217167 7.624826 0.000000 10 C 1.319992 1.359449 5.752142 9.906731 0.000000 11 C 2.203592 1.321101 5.646512 11.277999 2.087852 12 C 2.437078 3.601745 3.345103 9.963435 3.473957 13 C 3.301867 4.374645 2.956562 9.969934 4.273138 14 C 4.629296 5.867749 2.474661 10.037636 5.725517 15 C 5.747716 6.877274 3.182611 10.375660 6.759898 16 C 4.751852 6.433684 1.302753 8.885400 6.010731 17 C 6.075016 8.066719 2.305092 7.760348 7.393210 18 C 5.272244 7.378038 1.379615 6.862363 6.578519 19 C 8.199711 10.350618 6.482565 1.159763 9.068971 20 C 5.636270 7.864200 2.463314 5.387726 6.865179 21 C 6.520249 8.772569 3.726315 4.831180 7.711271 22 C 7.228165 9.483457 4.871067 3.508574 8.312550 23 C 7.153856 9.366977 5.079832 2.595339 8.142887 24 C 6.355181 8.518770 4.247565 3.509685 7.341660 25 C 5.545425 7.728359 2.868423 4.832473 6.662422 26 C 3.998997 4.278329 4.421850 11.312081 4.595043 27 C 4.340762 4.331536 5.189467 11.487582 4.671047 28 C 5.403991 4.863877 6.540575 12.802610 5.484694 29 C 6.097608 5.325456 7.210199 13.886536 6.163656 30 C 5.860221 5.278360 6.682724 13.750924 6.106014 31 C 4.879326 4.773832 5.351782 12.528829 5.370651 32 H 2.099115 2.151189 6.384799 9.623379 1.080774 33 H 3.231727 2.148383 6.122134 12.215623 3.147491 34 H 3.256885 5.001977 1.932153 8.131781 4.376441 35 H 5.106183 6.103818 3.316640 10.931563 6.142450 36 H 6.946070 8.964484 3.347757 7.718076 8.253434 37 H 6.884672 9.092734 4.065604 5.634839 8.101598 38 H 8.046270 10.285826 5.828049 3.490548 9.100739 39 H 6.617653 8.666447 4.887782 3.492543 7.481276 40 H 5.158600 7.225535 2.525045 5.646187 6.245865 41 H 4.131986 4.405976 4.940083 10.687323 4.474824 42 H 7.034039 6.032789 8.284975 14.889312 6.972105 43 H 6.658912 5.957776 7.441062 14.659924 6.880065 44 H 3.261381 3.970514 4.038051 10.877123 4.124653 45 H 2.518844 4.195173 2.735999 9.115128 3.753243 46 H 5.642965 6.904836 3.002696 9.652300 6.639099 47 H 6.654825 7.874680 3.486473 10.575428 7.730586 48 H 6.076223 6.861430 4.185213 11.332353 6.939958 11 12 13 14 15 11 C 0.000000 12 C 2.523172 0.000000 13 C 3.344179 1.553580 0.000000 14 C 4.760903 2.549574 1.563919 0.000000 15 C 5.838126 3.921374 2.560057 1.535499 0.000000 16 C 5.441908 2.967663 2.521312 1.506436 2.487569 17 C 7.219090 4.774043 4.810536 3.917158 4.684501 18 C 6.664733 4.354515 4.256964 3.669098 4.360128 19 C 10.323831 8.892620 8.891183 8.910313 9.277610 20 C 7.367175 5.318109 5.262251 4.931712 5.495495 21 C 8.336033 6.337943 6.492830 6.137832 6.787501 22 C 9.206188 7.409859 7.555180 7.334387 7.902828 23 C 9.208973 7.603820 7.589463 7.528781 7.942932 24 C 8.341173 6.779880 6.571354 6.589655 6.879416 25 C 7.377459 5.594339 5.323503 5.230165 5.568357 26 C 3.218077 2.512305 1.526222 2.538055 3.003942 27 C 3.601145 3.567201 2.532944 3.629282 3.682712 28 C 4.234392 4.702036 3.806368 4.779161 4.685933 29 C 4.540672 5.063744 4.350784 5.133804 5.127411 30 C 4.237327 4.383100 3.849032 4.427694 4.660364 31 C 3.580440 3.107851 2.563038 3.125072 3.626189 32 H 3.131371 4.460431 5.201351 6.634731 7.614355 33 H 1.080496 2.855932 3.535392 4.813763 5.836613 34 H 4.362978 2.652049 1.924592 2.492019 3.080486 35 H 4.876433 2.751033 2.166606 1.092190 2.154718 36 H 8.143351 5.732091 5.869556 4.953867 5.684455 37 H 8.574758 6.486687 6.781533 6.303524 7.067476 38 H 10.034209 8.262257 8.511624 8.263941 8.883433 39 H 8.594103 7.243365 6.916307 7.065064 7.216559 40 H 6.844240 5.128455 4.620251 4.608418 4.789464 41 H 3.903905 3.806641 2.724859 3.871187 3.833386 42 H 5.364254 6.108278 5.433629 6.185560 6.095478 43 H 4.894436 5.066179 4.698286 5.102187 5.373534 44 H 2.736699 1.090445 2.190115 2.809478 4.228123 45 H 3.309685 1.090355 2.180543 2.760727 4.197415 46 H 6.018733 4.219329 2.780734 2.169161 1.091990 47 H 6.795557 4.715950 3.511013 2.171871 1.092396 48 H 5.800374 4.242602 2.824497 2.173880 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735274 6.613935 5.702604 0.000000 20 C 3.596542 2.537558 1.474724 4.227964 0.000000 21 C 4.717032 3.034931 2.503587 3.719745 1.400149 22 C 5.972991 4.411733 3.775520 2.453609 2.420848 23 C 6.316636 5.202918 4.267036 1.435576 2.792388 24 C 5.538296 4.939188 3.764735 2.454091 2.420862 25 C 4.155613 3.756525 2.486786 3.720526 1.399738 26 C 3.866617 6.243140 5.749487 10.262377 6.751204 27 C 4.882600 7.241852 6.556929 10.503597 7.366968 28 C 6.138322 8.535574 7.910952 11.839878 8.748567 29 C 6.585643 8.991089 8.552284 12.884295 9.541162 30 C 5.873826 8.213011 7.955475 12.697276 9.080829 31 C 4.527290 6.847115 6.598117 11.453872 7.747882 32 H 6.805736 8.010151 7.107244 8.880830 7.184764 33 H 5.698485 7.610745 7.192423 11.230461 8.046957 34 H 2.457983 4.200488 3.180664 7.074735 3.776443 35 H 2.119982 4.266769 4.328944 9.790818 5.699094 36 H 3.489961 1.079758 2.208546 6.611117 2.939754 37 H 4.822923 2.753666 2.729096 4.584938 2.160946 38 H 6.859851 5.077512 4.648861 2.674887 3.403763 39 H 6.179791 5.875606 4.633399 2.675716 3.403880 40 H 3.777964 4.022717 2.686196 4.594124 2.150693 41 H 4.904756 7.145177 6.286112 9.746425 6.909163 42 H 7.650918 10.058944 9.630197 13.903182 10.613157 43 H 6.517111 8.771322 8.654349 13.588295 9.854737 44 H 3.357883 5.096728 4.952208 9.789788 6.060354 45 H 2.577476 3.928566 3.507292 8.031288 4.422390 46 H 2.771887 4.807061 4.203420 8.591325 5.103766 47 H 2.697703 4.501623 4.416819 9.467721 5.611436 48 H 3.440321 5.716803 5.412934 10.250523 6.538989 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407683 1.399594 0.000000 24 C 2.788822 2.426248 1.399035 0.000000 25 C 2.414119 2.788952 2.407748 1.386149 0.000000 26 C 8.007207 9.044337 9.000977 7.907821 6.705124 27 C 8.681519 9.584492 9.342159 8.136593 7.060717 28 C 10.064727 10.967910 10.702980 9.477371 8.425779 29 C 10.819731 11.822590 11.684634 10.514577 9.381531 30 C 10.294151 11.397441 11.421996 10.346035 9.123527 31 C 8.937412 10.065035 10.149565 9.124098 7.869297 32 H 7.941272 8.374176 8.099396 7.351830 6.864329 33 H 9.045052 10.002452 10.063267 9.177069 8.130225 34 H 5.095217 5.981357 5.821195 4.711931 3.530349 35 H 6.793342 8.061568 8.386199 7.534981 6.162590 36 H 2.942460 4.261697 5.272120 5.280879 4.280826 37 H 1.084441 2.133524 3.385786 3.873021 3.401675 38 H 2.147063 1.083880 2.157196 3.407925 3.872805 39 H 3.872795 3.408042 2.156645 1.083981 2.147728 40 H 3.395357 3.872505 3.390969 2.142659 1.083569 41 H 8.242445 9.030503 8.656210 7.397912 6.423844 42 H 11.897796 12.889545 12.723659 11.534000 10.422826 43 H 11.020948 12.176403 12.284402 11.254866 9.999648 44 H 6.997670 8.150193 8.470906 7.718642 6.494277 45 H 5.340783 6.428923 6.725273 6.024631 4.851237 46 H 6.462534 7.449513 7.319871 6.159935 4.928541 47 H 6.816896 7.974119 8.116794 7.143977 5.827821 48 H 7.844562 8.946679 8.938745 7.825226 6.543107 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405834 1.385359 0.000000 29 C 2.824976 2.428795 1.385003 0.000000 30 C 2.442926 2.786008 2.380966 1.390396 0.000000 31 C 1.394846 2.378986 2.720686 2.393948 1.384263 32 H 5.566367 5.501267 6.282209 7.050767 7.102709 33 H 3.044404 3.530938 3.905864 3.892722 3.446077 34 H 3.196981 3.608843 4.993286 5.876868 5.635207 35 H 2.757769 4.039475 4.998046 5.054798 4.098663 36 H 7.296706 8.316983 9.605633 10.030692 9.208081 37 H 8.305034 9.119974 10.488675 11.129197 10.479310 38 H 10.015608 10.600534 11.984784 12.809282 12.338413 39 H 8.135469 8.179943 9.467863 10.597963 10.570963 40 H 5.900655 6.141515 7.484944 8.489704 8.322745 41 H 2.145861 1.081631 2.146133 3.402912 3.867534 42 H 3.907951 3.404622 2.147426 1.083163 2.162387 43 H 3.410002 3.868917 3.377562 2.162369 1.083405 44 H 2.750603 3.990185 4.925362 4.984261 4.056073 45 H 3.461279 4.469454 5.690261 6.121094 5.430066 46 H 3.332445 3.678670 4.771636 5.477395 5.249636 47 H 4.010695 4.743375 5.667663 5.991287 5.427210 48 H 2.669022 3.205784 3.957343 4.272344 3.877635 31 32 33 34 35 31 C 0.000000 32 H 6.408428 0.000000 33 H 2.985723 4.162232 0.000000 34 H 4.435172 5.012182 4.928433 0.000000 35 H 2.823045 7.125871 4.723037 3.494266 0.000000 36 H 7.844598 8.823087 8.540404 5.240484 5.211898 37 H 9.100561 8.398592 9.217944 5.625533 6.805906 38 H 10.991448 9.119956 10.834961 7.002015 8.928512 39 H 9.425315 7.400659 9.455874 4.998018 8.072705 40 H 7.126406 6.512908 7.556455 2.755572 5.623761 41 H 3.366937 5.160132 4.110616 3.168624 4.522085 42 H 3.386794 7.810477 4.654814 6.930181 6.062214 43 H 2.135494 7.895743 3.966389 6.556834 4.571288 44 H 2.819364 5.160270 2.701162 3.632113 2.565067 45 H 4.112967 4.601901 3.798864 2.537827 3.069294 46 H 4.259703 7.385911 6.174334 2.651951 3.061318 47 H 4.433982 8.584203 6.758916 3.894353 2.513328 48 H 3.078338 7.834938 5.639116 3.746355 2.474113 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726971 2.457857 0.000000 39 H 6.291311 4.956958 4.302719 0.000000 40 H 4.746928 4.297680 4.956366 2.472532 0.000000 41 H 8.220909 8.792448 10.068851 7.338745 5.459931 42 H 11.094647 12.212281 13.880718 11.576695 9.511330 43 H 9.717255 11.122322 13.085556 11.532265 9.240484 44 H 5.986928 7.000587 8.946537 8.243395 6.076199 45 H 4.834207 5.445652 7.241059 6.599549 4.560453 46 H 5.818005 6.900118 8.476650 6.381133 4.040900 47 H 5.393671 7.007658 8.908246 7.554914 5.156755 48 H 6.714656 8.126167 9.937339 8.086426 5.700537 41 42 43 44 45 41 H 0.000000 42 H 4.287744 0.000000 43 H 4.950525 2.518976 0.000000 44 H 4.472811 5.981133 4.536001 0.000000 45 H 4.538760 7.176225 6.086209 1.772236 0.000000 46 H 3.518117 6.437504 6.084218 4.762079 4.409470 47 H 4.912101 6.911011 6.007880 4.909282 4.851875 48 H 3.563467 5.173805 4.576170 4.425075 4.755271 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774414 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320482 0.0729760 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4991733318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4567189598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000273 -0.000089 0.000081 Rot= 1.000000 0.000003 0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2415 617. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3666 3568. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000001836 -0.000000553 0.000001685 2 9 -0.000000182 0.000002297 0.000001141 3 9 -0.000001820 0.000000063 -0.000000697 4 8 -0.000000936 -0.000000925 0.000002132 5 7 -0.000001072 -0.000001125 0.000001288 6 7 -0.000000086 0.000001429 -0.000004619 7 7 0.000004921 -0.000000796 0.000000724 8 7 -0.000001564 0.000001528 -0.000003132 9 7 -0.000001119 -0.000002481 -0.000002648 10 6 0.000006543 -0.000001820 0.000001994 11 6 -0.000005538 -0.000003744 0.000001390 12 6 0.000002796 -0.000000190 -0.000001572 13 6 -0.000001366 0.000003090 0.000001106 14 6 0.000000196 -0.000000145 0.000002176 15 6 -0.000001280 -0.000001827 0.000001880 16 6 0.000003230 0.000001537 -0.000000021 17 6 -0.000000323 0.000002907 0.000002317 18 6 -0.000000432 -0.000000927 0.000000296 19 6 0.000000618 -0.000003537 -0.000000813 20 6 -0.000000945 -0.000000601 -0.000000639 21 6 0.000002345 -0.000002715 -0.000001781 22 6 -0.000000966 0.000000494 -0.000001467 23 6 -0.000000303 -0.000000859 -0.000000827 24 6 -0.000002146 -0.000001079 -0.000002497 25 6 -0.000000366 0.000000297 0.000000906 26 6 0.000002753 -0.000000147 0.000000981 27 6 -0.000001103 0.000000698 0.000000566 28 6 -0.000002405 0.000000247 -0.000000488 29 6 -0.000000006 0.000002159 0.000000064 30 6 0.000000396 0.000001313 -0.000002086 31 6 -0.000001627 0.000000227 0.000001971 32 1 0.000003182 -0.000001354 -0.000000539 33 1 0.000003146 -0.000000510 0.000001223 34 1 -0.000000449 0.000000255 -0.000001497 35 1 -0.000000649 0.000002349 0.000000436 36 1 0.000000132 0.000000703 0.000000463 37 1 0.000000181 -0.000000336 0.000001074 38 1 0.000001127 -0.000001177 -0.000001265 39 1 -0.000000335 -0.000002048 -0.000001589 40 1 -0.000001243 -0.000001790 -0.000000892 41 1 -0.000000789 -0.000000797 0.000000164 42 1 -0.000000912 0.000000933 0.000001113 43 1 -0.000000146 0.000002065 0.000001018 44 1 0.000001031 0.000000984 0.000000521 45 1 0.000001876 0.000001078 0.000000721 46 1 -0.000002534 0.000002382 -0.000000474 47 1 -0.000001802 0.000001094 0.000000060 48 1 -0.000001863 0.000001357 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005472 RMS 0.000001016 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= -5.05D-08 DEPred=-5.83D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 2.00D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00011 0.00176 0.00271 0.00325 0.00456 Eigenvalues --- 0.00609 0.00761 0.00873 0.01309 0.01345 Eigenvalues --- 0.01445 0.01457 0.01637 0.01802 0.01830 Eigenvalues --- 0.01967 0.01988 0.02060 0.02097 0.02141 Eigenvalues --- 0.02150 0.02176 0.02197 0.02213 0.02277 Eigenvalues --- 0.02324 0.02383 0.02482 0.02617 0.02665 Eigenvalues --- 0.02886 0.03393 0.03555 0.03772 0.03921 Eigenvalues --- 0.04293 0.04551 0.04680 0.04814 0.05098 Eigenvalues --- 0.05384 0.05414 0.05633 0.05781 0.06429 Eigenvalues --- 0.07326 0.07582 0.07764 0.08726 0.11395 Eigenvalues --- 0.11642 0.11871 0.12691 0.12850 0.13465 Eigenvalues --- 0.13965 0.14274 0.14422 0.14762 0.15506 Eigenvalues --- 0.15604 0.15753 0.15831 0.16060 0.16242 Eigenvalues --- 0.16625 0.16788 0.17615 0.18697 0.19256 Eigenvalues --- 0.19787 0.20902 0.21171 0.21653 0.21753 Eigenvalues --- 0.21805 0.22198 0.22589 0.23014 0.23367 Eigenvalues --- 0.23991 0.24650 0.24699 0.25856 0.25985 Eigenvalues --- 0.26976 0.28088 0.28322 0.28814 0.29851 Eigenvalues --- 0.30611 0.31461 0.32129 0.33162 0.33818 Eigenvalues --- 0.33956 0.34431 0.34580 0.34711 0.34953 Eigenvalues --- 0.35127 0.35385 0.35476 0.35550 0.35658 Eigenvalues --- 0.35739 0.35797 0.35834 0.36156 0.36522 Eigenvalues --- 0.36978 0.37294 0.37875 0.38458 0.39378 Eigenvalues --- 0.40565 0.41077 0.42110 0.42719 0.43104 Eigenvalues --- 0.43973 0.45171 0.45489 0.46329 0.46831 Eigenvalues --- 0.47082 0.47388 0.48456 0.48989 0.49506 Eigenvalues --- 0.50254 0.50656 0.52158 0.52882 0.56985 Eigenvalues --- 0.58404 0.65447 1.20899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-5.02606492D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.23502 0.01659 0.08530 0.02036 0.64274 Iteration 1 RMS(Cart)= 0.00109483 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 -0.00007 -0.00006 3.27604 R2 3.24695 0.00000 -0.00001 0.00003 0.00002 3.24697 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00001 0.00001 0.00002 2.54050 R5 2.65315 0.00000 0.00001 0.00006 0.00007 2.65322 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00001 0.00005 0.00005 2.55548 R8 2.54073 0.00000 0.00000 -0.00001 -0.00002 2.54071 R9 2.73487 0.00000 0.00002 -0.00004 -0.00002 2.73485 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 -0.00002 -0.00002 2.56897 R12 2.49652 0.00001 0.00001 -0.00003 -0.00003 2.49649 R13 2.46185 0.00000 0.00000 0.00001 0.00001 2.46186 R14 2.60709 0.00000 0.00000 0.00005 0.00005 2.60715 R15 2.19163 0.00000 0.00000 -0.00001 -0.00002 2.19162 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04235 R17 2.04184 0.00000 -0.00001 -0.00001 -0.00001 2.04183 R18 2.93584 0.00000 -0.00001 -0.00005 -0.00006 2.93578 R19 2.06064 0.00000 0.00000 0.00002 0.00002 2.06066 R20 2.06047 0.00000 0.00000 0.00002 0.00002 2.06049 R21 2.95538 0.00000 0.00001 0.00007 0.00008 2.95545 R22 2.88414 0.00000 -0.00001 0.00005 0.00004 2.88418 R23 2.90167 0.00000 0.00000 0.00007 0.00007 2.90174 R24 2.84675 0.00000 -0.00001 -0.00001 -0.00002 2.84673 R25 2.06394 0.00000 0.00000 0.00002 0.00002 2.06396 R26 2.06356 0.00000 -0.00001 0.00000 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 -0.00002 -0.00002 2.06431 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58132 0.00000 0.00000 -0.00002 -0.00002 2.58130 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00002 2.78681 R32 2.71285 0.00000 -0.00001 -0.00005 -0.00006 2.71279 R33 2.64590 0.00000 0.00000 0.00001 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00004 0.00004 2.64516 R35 2.61841 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00002 0.00002 2.04931 R37 2.64485 0.00000 0.00000 -0.00004 -0.00004 2.64481 R38 2.04824 0.00000 0.00000 -0.00001 -0.00002 2.04822 R39 2.64379 0.00000 0.00000 -0.00001 0.00000 2.64379 R40 2.61944 0.00000 0.00000 -0.00002 -0.00002 2.61942 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 -0.00001 2.04764 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00002 0.00002 2.63590 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61794 R46 2.04399 0.00000 0.00001 -0.00001 0.00000 2.04398 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62747 0.00000 -0.00001 0.00002 0.00001 2.62748 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00001 0.00002 0.00003 2.61591 R51 2.04734 0.00000 0.00000 0.00001 0.00001 2.04735 A1 1.56315 0.00000 0.00000 0.00002 0.00003 1.56317 A2 1.86168 0.00000 -0.00002 -0.00006 -0.00008 1.86160 A3 1.91280 0.00000 -0.00001 -0.00004 -0.00004 1.91276 A4 2.11195 0.00000 0.00000 0.00001 0.00002 2.11196 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25652 A6 1.78806 0.00000 0.00001 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 -0.00001 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00003 0.00003 1.95796 A9 2.00929 0.00000 0.00000 0.00001 0.00000 2.00929 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00004 0.00004 1.92902 A13 2.14432 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 -0.00004 -0.00005 2.20981 A15 1.95459 0.00000 -0.00002 0.00004 0.00002 1.95461 A16 1.90152 0.00000 -0.00001 0.00003 0.00002 1.90154 A17 1.85948 0.00000 -0.00001 -0.00010 -0.00011 1.85937 A18 1.93091 0.00000 0.00001 0.00009 0.00010 1.93101 A19 1.91784 0.00000 0.00002 -0.00004 -0.00002 1.91782 A20 1.89738 0.00000 0.00000 -0.00001 -0.00001 1.89737 A21 1.91401 0.00000 -0.00001 -0.00011 -0.00012 1.91389 A22 1.92942 0.00000 -0.00002 0.00007 0.00005 1.92947 A23 1.86923 0.00000 0.00000 0.00003 0.00003 1.86926 A24 1.91524 0.00000 0.00003 -0.00004 -0.00001 1.91523 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00005 0.00005 1.92746 A27 1.94382 0.00000 -0.00001 0.00003 0.00002 1.94384 A28 1.92671 0.00000 -0.00001 0.00012 0.00011 1.92682 A29 1.88489 0.00000 0.00001 -0.00002 -0.00001 1.88488 A30 1.91495 0.00000 -0.00001 -0.00006 -0.00007 1.91488 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90246 A32 1.88983 0.00000 0.00001 -0.00007 -0.00006 1.88977 A33 1.92243 0.00000 0.00001 -0.00015 -0.00014 1.92229 A34 1.92575 0.00000 0.00000 0.00008 0.00008 1.92584 A35 1.92865 0.00000 -0.00001 0.00010 0.00008 1.92873 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 -0.00004 -0.00004 1.89634 A38 1.89103 0.00000 0.00000 0.00001 0.00001 1.89103 A39 1.98468 0.00000 -0.00001 -0.00002 -0.00003 1.98465 A40 2.14567 0.00000 0.00001 0.00006 0.00006 2.14573 A41 2.15275 0.00000 0.00000 -0.00004 -0.00004 2.15271 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11008 0.00000 -0.00001 0.00002 0.00001 2.11009 A44 2.24690 0.00000 0.00000 -0.00002 -0.00002 2.24689 A45 1.99293 0.00000 0.00000 -0.00004 -0.00004 1.99289 A46 2.08173 0.00000 0.00000 -0.00004 -0.00005 2.08169 A47 2.20847 0.00000 0.00001 0.00008 0.00009 2.20856 A48 2.11348 0.00000 0.00001 0.00003 0.00003 2.11351 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 -0.00001 -0.00002 -0.00003 2.07924 A51 2.10638 0.00000 0.00001 0.00000 0.00000 2.10639 A52 2.10006 0.00000 0.00001 0.00002 0.00003 2.10009 A53 2.07659 0.00000 -0.00002 -0.00002 -0.00004 2.07655 A54 2.08813 0.00000 0.00000 0.00002 0.00002 2.08815 A55 2.09954 0.00000 0.00000 -0.00002 -0.00002 2.09952 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00008 0.00008 2.09195 A58 2.09324 0.00000 0.00000 -0.00007 -0.00006 2.09317 A59 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09805 A60 2.08823 0.00000 0.00000 0.00002 0.00001 2.08825 A61 2.09526 0.00000 0.00000 0.00000 0.00001 2.09527 A62 2.09969 0.00000 0.00000 -0.00002 -0.00002 2.09967 A63 2.10624 0.00000 0.00001 0.00000 0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00001 0.00001 2.08506 A65 2.09189 0.00000 -0.00001 -0.00001 -0.00002 2.09187 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 0.00000 -0.00002 -0.00002 2.13983 A68 2.04390 0.00000 0.00000 0.00002 0.00002 2.04392 A69 2.09309 0.00000 0.00000 -0.00002 -0.00002 2.09307 A70 2.08863 0.00000 -0.00001 -0.00004 -0.00005 2.08858 A71 2.10146 0.00000 0.00001 0.00006 0.00007 2.10153 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 -0.00003 -0.00003 2.07593 A74 2.13794 0.00000 0.00000 0.00002 0.00003 2.13797 A75 2.06227 0.00000 0.00000 -0.00001 -0.00001 2.06225 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10204 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00002 0.00002 2.11854 A80 2.08314 0.00000 0.00000 -0.00002 -0.00002 2.08312 A81 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00001 0.00001 2.05156 A83 2.14765 0.00000 0.00000 -0.00002 -0.00002 2.14763 A84 3.14119 0.00000 0.00002 0.00023 0.00025 3.14144 A85 3.14225 0.00000 0.00001 -0.00025 -0.00023 3.14201 D1 0.00011 0.00000 0.00000 0.00010 0.00010 0.00021 D2 3.12790 0.00000 -0.00003 -0.00015 -0.00018 3.12772 D3 0.00814 0.00000 -0.00002 -0.00001 -0.00003 0.00812 D4 -3.11271 0.00000 0.00001 -0.00006 -0.00005 -3.11277 D5 1.25634 0.00000 0.00006 0.00015 0.00021 1.25654 D6 -0.85768 0.00000 0.00004 0.00022 0.00027 -0.85741 D7 -2.95829 0.00000 0.00005 0.00010 0.00015 -2.95813 D8 0.00531 0.00000 0.00001 -0.00002 -0.00001 0.00529 D9 3.08619 0.00000 -0.00002 -0.00038 -0.00041 3.08578 D10 -0.00646 0.00000 0.00000 -0.00012 -0.00011 -0.00657 D11 -3.14110 0.00000 -0.00002 0.00005 0.00004 -3.14107 D12 -3.08081 0.00000 0.00004 0.00028 0.00032 -3.08048 D13 0.06773 0.00000 0.00002 0.00045 0.00047 0.06821 D14 -1.58731 0.00000 0.00003 -0.00039 -0.00036 -1.58768 D15 2.55411 0.00000 0.00003 -0.00055 -0.00052 2.55359 D16 0.51004 0.00000 0.00004 -0.00049 -0.00045 0.50959 D17 1.48036 0.00000 -0.00002 -0.00083 -0.00085 1.47951 D18 -0.66140 0.00000 -0.00001 -0.00099 -0.00100 -0.66240 D19 -2.70547 0.00000 0.00000 -0.00093 -0.00094 -2.70641 D20 -0.00264 0.00000 -0.00002 0.00016 0.00013 -0.00251 D21 3.13203 0.00000 0.00000 0.00006 0.00007 3.13210 D22 -0.00105 0.00000 0.00002 -0.00022 -0.00020 -0.00125 D23 -3.13559 0.00000 0.00000 -0.00013 -0.00013 -3.13572 D24 0.00445 0.00000 -0.00001 0.00020 0.00018 0.00463 D25 3.13877 0.00000 0.00000 0.00002 0.00002 3.13880 D26 -0.00835 0.00000 0.00002 -0.00017 -0.00015 -0.00850 D27 -3.13607 0.00000 0.00005 0.00009 0.00014 -3.13594 D28 0.01504 0.00000 -0.00004 0.00017 0.00013 0.01517 D29 -3.13663 0.00000 0.00000 0.00027 0.00027 -3.13636 D30 0.94808 0.00000 -0.00008 -0.00028 -0.00036 0.94771 D31 3.07062 0.00000 -0.00009 -0.00029 -0.00038 3.07024 D32 -1.09636 0.00000 -0.00007 -0.00025 -0.00033 -1.09669 D33 3.07307 0.00000 -0.00010 -0.00016 -0.00026 3.07281 D34 -1.08757 0.00000 -0.00011 -0.00016 -0.00027 -1.08784 D35 1.02863 0.00000 -0.00009 -0.00013 -0.00022 1.02841 D36 -1.11490 0.00000 -0.00007 -0.00015 -0.00022 -1.11512 D37 1.00765 0.00000 -0.00009 -0.00015 -0.00024 1.00741 D38 3.12385 0.00000 -0.00007 -0.00012 -0.00018 3.12367 D39 -1.04023 0.00000 0.00001 -0.00033 -0.00032 -1.04055 D40 1.09155 0.00000 -0.00001 -0.00030 -0.00031 1.09123 D41 -3.12861 0.00000 0.00000 -0.00033 -0.00033 -3.12894 D42 3.12967 0.00000 0.00002 -0.00022 -0.00020 3.12947 D43 -1.02174 0.00000 0.00000 -0.00019 -0.00019 -1.02193 D44 1.04128 0.00000 0.00001 -0.00021 -0.00020 1.04108 D45 1.02522 0.00000 0.00000 -0.00022 -0.00022 1.02500 D46 -3.12619 0.00000 -0.00002 -0.00019 -0.00021 -3.12640 D47 -1.06316 0.00000 -0.00001 -0.00022 -0.00022 -1.06339 D48 -0.02970 0.00000 -0.00003 0.00026 0.00023 -0.02948 D49 -3.13884 0.00000 -0.00003 0.00018 0.00015 -3.13870 D50 2.04279 0.00000 -0.00005 0.00014 0.00010 2.04289 D51 -1.06635 0.00000 -0.00005 0.00006 0.00002 -1.06633 D52 -2.13159 0.00000 -0.00001 0.00012 0.00011 -2.13147 D53 1.04246 0.00000 -0.00001 0.00004 0.00003 1.04249 D54 1.00625 0.00000 0.00000 -0.00012 -0.00013 1.00612 D55 3.10298 0.00000 0.00001 -0.00017 -0.00016 3.10282 D56 -1.08924 0.00000 0.00000 -0.00004 -0.00004 -1.08928 D57 -1.13231 0.00000 0.00002 -0.00025 -0.00023 -1.13254 D58 0.96442 0.00000 0.00003 -0.00030 -0.00027 0.96416 D59 3.05539 0.00000 0.00002 -0.00017 -0.00015 3.05524 D60 3.08418 0.00000 0.00001 -0.00014 -0.00012 3.08405 D61 -1.10227 0.00000 0.00003 -0.00018 -0.00016 -1.10243 D62 0.98869 0.00000 0.00001 -0.00005 -0.00004 0.98865 D63 2.36894 0.00000 -0.00001 0.00097 0.00096 2.36990 D64 -0.78778 0.00000 -0.00004 0.00069 0.00065 -0.78713 D65 -1.76556 0.00000 -0.00003 0.00105 0.00101 -1.76455 D66 1.36090 0.00000 -0.00006 0.00077 0.00070 1.36160 D67 0.30894 0.00000 -0.00003 0.00097 0.00094 0.30988 D68 -2.84778 0.00000 -0.00006 0.00069 0.00063 -2.84715 D69 -0.01465 0.00000 0.00004 -0.00009 -0.00005 -0.01470 D70 3.13788 0.00000 0.00000 -0.00020 -0.00020 3.13768 D71 3.10413 0.00000 0.00000 -0.00002 -0.00002 3.10411 D72 -0.02652 0.00000 -0.00004 -0.00013 -0.00017 -0.02670 D73 2.83220 0.00000 0.00012 -0.00015 -0.00003 2.83217 D74 -0.30741 0.00000 0.00013 -0.00002 0.00012 -0.30729 D75 -0.32083 0.00000 0.00016 -0.00003 0.00013 -0.32071 D76 2.82274 0.00000 0.00017 0.00010 0.00028 2.82302 D77 3.13205 0.00000 0.00005 0.00024 0.00028 3.13233 D78 -0.02838 0.00000 0.00004 0.00016 0.00020 -0.02818 D79 -0.01152 0.00000 0.00003 0.00010 0.00013 -0.01138 D80 3.11124 0.00000 0.00003 0.00003 0.00005 3.11129 D81 -3.13569 0.00000 -0.00003 -0.00025 -0.00028 -3.13598 D82 -0.00031 0.00000 -0.00005 -0.00018 -0.00023 -0.00054 D83 0.00784 0.00000 -0.00002 -0.00012 -0.00013 0.00771 D84 -3.13996 0.00000 -0.00004 -0.00004 -0.00008 -3.14004 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13914 0.00000 -0.00002 -0.00009 -0.00010 3.13904 D87 -3.11571 0.00000 -0.00002 0.00007 0.00006 -3.11566 D88 0.01614 0.00000 -0.00001 -0.00001 -0.00003 0.01611 D89 3.13835 0.00000 0.00000 -0.00004 -0.00004 3.13831 D90 0.00069 0.00000 0.00000 -0.00009 -0.00009 0.00060 D91 0.00648 0.00000 0.00000 0.00005 0.00005 0.00652 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13119 D93 3.14122 0.00000 0.00001 0.00002 0.00003 3.14126 D94 0.00262 0.00000 0.00001 0.00000 0.00001 0.00262 D95 -0.00431 0.00000 0.00002 0.00007 0.00009 -0.00422 D96 3.14028 0.00000 0.00001 0.00005 0.00006 3.14033 D97 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00000 D98 -3.13538 0.00000 0.00002 -0.00004 -0.00003 -3.13541 D99 3.13857 0.00000 0.00000 0.00005 0.00005 3.13863 D100 0.00321 0.00000 0.00002 -0.00002 0.00000 0.00321 D101 -3.10930 0.00000 0.00000 -0.00019 -0.00018 -3.10948 D102 0.02668 0.00000 0.00002 -0.00011 -0.00009 0.02660 D103 0.00159 0.00000 0.00001 -0.00011 -0.00011 0.00148 D104 3.13757 0.00000 0.00002 -0.00004 -0.00001 3.13755 D105 -0.02270 0.00000 0.00002 0.00009 0.00011 -0.02259 D106 3.10819 0.00000 -0.00001 0.00026 0.00025 3.10844 D107 -3.13281 0.00000 0.00002 0.00001 0.00003 -3.13277 D108 -0.00192 0.00000 -0.00001 0.00018 0.00018 -0.00174 D109 3.13944 0.00000 -0.00001 0.00002 0.00001 3.13945 D110 -0.00023 0.00000 0.00001 0.00001 0.00002 -0.00021 D111 0.00350 0.00000 -0.00003 -0.00006 -0.00009 0.00341 D112 -3.13617 0.00000 -0.00001 -0.00006 -0.00008 -3.13624 D113 -3.14056 0.00000 0.00000 0.00002 0.00002 -3.14054 D114 0.00031 0.00000 0.00000 0.00012 0.00013 0.00043 D115 -0.00091 0.00000 -0.00001 0.00003 0.00001 -0.00089 D116 3.13997 0.00000 -0.00001 0.00013 0.00012 3.14008 D117 0.00061 0.00000 0.00001 0.00004 0.00005 0.00066 D118 3.14118 0.00000 -0.00001 0.00006 0.00005 3.14123 D119 -3.14025 0.00000 0.00001 -0.00006 -0.00005 -3.14031 D120 0.00032 0.00000 -0.00001 -0.00004 -0.00005 0.00026 D121 3.13190 0.00000 -0.00003 0.00002 -0.00001 3.13189 D122 0.00082 0.00000 0.00000 -0.00015 -0.00015 0.00067 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00871 D124 -3.13977 0.00000 0.00002 -0.00017 -0.00015 -3.13992 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.005500 0.000006 NO RMS Displacement 0.001095 0.000004 NO Predicted change in Energy=-3.357500D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993259 7.928104 6.676048 2 9 0 -2.009944 10.812804 2.836515 3 9 0 2.406398 9.472454 -0.004682 4 8 0 1.072453 8.393314 4.466460 5 7 0 1.119946 11.165581 5.086159 6 7 0 2.148806 10.901806 5.923171 7 7 0 2.710709 12.538453 4.467191 8 7 0 -0.511515 7.359060 6.485919 9 7 0 3.789334 4.284902 11.980182 10 6 0 3.073771 11.749531 5.513068 11 6 0 1.475440 12.136495 4.226744 12 6 0 -0.104123 10.395654 5.143680 13 6 0 -0.065071 9.168927 4.191249 14 6 0 -1.365634 8.319124 4.371081 15 6 0 -1.374100 7.103603 3.432837 16 6 0 -1.499192 7.859478 5.799439 17 6 0 -2.209540 7.236950 8.040002 18 6 0 -0.891137 7.008606 7.765170 19 6 0 2.997751 4.747241 11.269783 20 6 0 0.109619 6.431211 8.681625 21 6 0 -0.108420 6.401085 10.064366 22 6 0 0.832820 5.846646 10.916753 23 6 0 2.017588 5.319139 10.390575 24 6 0 2.251257 5.351787 9.011580 25 6 0 1.300665 5.905012 8.167961 26 6 0 0.059992 9.653096 2.749251 27 6 0 1.184887 9.326922 1.993850 28 6 0 1.308890 9.801885 0.698380 29 6 0 0.347696 10.602750 0.104271 30 6 0 -0.780186 10.934489 0.846598 31 6 0 -0.902461 10.458770 2.140805 32 1 0 4.042473 11.805111 5.989078 33 1 0 0.811915 12.514821 3.462504 34 1 0 0.909504 7.951299 5.318881 35 1 0 -2.220545 8.956549 4.135040 36 1 0 -2.757856 7.023301 8.945308 37 1 0 -1.011587 6.828605 10.485727 38 1 0 0.658534 5.828823 11.986372 39 1 0 3.170293 4.943539 8.606948 40 1 0 1.475631 5.926853 7.098838 41 1 0 1.958962 8.707474 2.426304 42 1 0 0.479485 10.956834 -0.910856 43 1 0 -1.564163 11.557867 0.433616 44 1 0 -0.943760 11.046545 4.897841 45 1 0 -0.211745 10.060596 6.175692 46 1 0 -0.493991 6.482988 3.613601 47 1 0 -2.269927 6.501192 3.599871 48 1 0 -1.366029 7.425726 2.389163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902083 0.000000 3 F 8.727741 5.419688 0.000000 4 O 4.650668 4.244034 4.789056 0.000000 5 N 5.470600 3.870602 5.517091 2.841082 0.000000 6 N 5.987534 5.179823 6.103183 3.094038 1.352302 7 N 7.659610 5.284083 5.430525 4.457136 2.190531 8 N 2.553236 5.243261 7.423513 2.767101 4.371567 9 N 9.349349 12.643250 13.132409 8.984236 10.099353 10 C 7.263930 5.821130 6.006332 4.045349 2.083430 11 C 6.609003 3.979045 5.086134 3.772434 1.344486 12 C 4.096836 3.021454 5.801779 2.419157 1.447218 13 C 4.035859 2.884470 4.879151 1.404022 2.488324 14 C 2.848672 2.998078 5.891154 2.441080 3.846006 15 C 3.717512 3.810259 5.632065 2.952517 5.045137 16 C 1.733606 4.214490 7.179355 2.945364 4.277729 17 C 1.718220 6.316870 9.540508 4.987871 5.936734 18 C 2.539799 6.325765 8.792889 4.081004 5.338727 19 C 8.192221 11.532045 12.238908 7.955238 9.108153 20 C 3.986336 7.606327 9.485582 4.748106 6.030124 21 C 4.704762 8.678762 10.823278 6.058052 6.999419 22 C 6.079057 9.901227 11.614662 6.938964 7.897426 23 C 6.761138 10.171784 11.201007 6.740843 7.945028 24 C 6.292620 9.279654 9.914482 5.594514 7.105562 25 C 4.975589 7.966861 8.985620 4.465964 6.099488 26 C 5.264758 2.374273 3.622485 2.358164 2.978633 27 C 6.429352 3.622826 2.346785 2.645385 3.598230 28 C 7.599478 4.075321 1.344375 4.029690 4.598692 29 C 7.842447 3.614934 2.351105 4.943236 5.072707 30 C 6.922321 2.342409 3.607845 4.795128 4.651643 31 C 5.598583 1.354943 4.065032 3.684435 3.642090 32 H 8.062545 6.896019 6.636504 4.772812 3.124968 33 H 6.770834 3.354342 4.880548 4.250015 2.133444 34 H 4.132070 4.782628 5.735410 0.973936 3.229560 35 H 2.848071 2.275127 6.229932 3.357218 4.116228 36 H 2.454307 7.227521 10.619331 6.050478 6.862133 37 H 4.432785 8.682224 11.345538 6.559201 7.246250 38 H 6.778061 10.755498 12.653713 7.955942 8.735378 39 H 7.115151 9.725278 9.759855 5.783210 7.437317 40 H 4.914746 7.361328 7.993598 3.629793 5.623314 41 H 6.572080 4.511419 2.587486 2.246515 3.717669 42 H 8.876614 4.501199 2.595676 5.986550 6.034729 43 H 7.361077 2.554948 4.506264 5.764545 5.385581 44 H 4.133660 2.332477 6.142968 3.360185 2.075696 45 H 3.540438 3.866451 6.737774 2.711175 2.044866 46 H 4.208715 4.652880 5.517349 2.613515 5.167195 47 H 3.467297 4.386377 6.609782 3.937335 5.954563 48 H 4.612769 3.476644 4.914346 3.346280 5.238357 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.465987 6.425270 0.000000 9 N 9.119327 11.212920 7.624610 0.000000 10 C 1.319993 1.359438 5.751256 9.902337 0.000000 11 C 2.203575 1.321088 5.645861 11.274636 2.087829 12 C 2.437106 3.601736 3.344918 9.961830 3.473966 13 C 3.302071 4.374335 2.956424 9.968832 4.273061 14 C 4.629310 5.867584 2.474628 10.037283 5.725394 15 C 5.747954 6.877001 3.182864 10.376089 6.759849 16 C 4.751732 6.433580 1.302758 8.885251 6.010533 17 C 6.075139 8.067203 2.305076 7.760547 7.393386 18 C 5.271738 7.377613 1.379643 6.862339 6.577905 19 C 8.196684 10.347011 6.482430 1.159753 9.065186 20 C 5.635030 7.862921 2.463298 5.387710 6.863707 21 C 6.519283 8.771725 3.726324 4.831259 7.710158 22 C 7.226501 9.481751 4.871029 3.508689 8.310579 23 C 7.151299 9.364047 5.079761 2.595300 8.139750 24 C 6.352281 8.515324 4.247472 3.509490 7.338068 25 C 5.543137 7.725701 2.868365 4.832314 6.659636 26 C 3.999524 4.278189 4.421754 11.310862 4.595279 27 C 4.341539 4.331222 5.189310 11.486162 4.671382 28 C 5.404973 4.863932 6.540403 12.801123 5.485376 29 C 6.098609 5.325960 7.210076 13.885148 6.164550 30 C 5.861029 5.278991 6.682650 13.749699 6.106818 31 C 4.879836 4.774112 5.351733 12.527686 5.371093 32 H 2.099114 2.151169 6.383810 9.618261 1.080767 33 H 3.231714 2.148342 6.121631 12.212593 3.147455 34 H 3.256766 5.001170 1.931843 8.130733 4.375880 35 H 5.106140 6.103902 3.316533 10.931111 6.142434 36 H 6.946326 8.965246 3.347742 7.718483 8.253811 37 H 6.884473 9.092889 4.065701 5.634950 8.101420 38 H 8.044779 10.284388 5.828004 3.490794 9.099001 39 H 6.614154 8.662074 4.887659 3.492237 7.476826 40 H 5.156114 7.222482 2.525002 5.645949 6.242779 41 H 4.132700 4.405309 4.939833 10.685784 4.474932 42 H 7.035168 6.033512 8.284826 14.887869 6.973198 43 H 6.659713 5.958675 7.440996 14.658756 6.880989 44 H 3.261321 3.970691 4.038115 10.875732 4.124712 45 H 2.518651 4.195174 2.735763 9.113692 3.753157 46 H 5.643088 6.904157 3.003001 9.652881 6.638778 47 H 6.654948 7.874484 3.486721 10.576208 7.730491 48 H 6.076711 6.861339 4.185457 11.332704 6.940166 11 12 13 14 15 11 C 0.000000 12 C 2.523156 0.000000 13 C 3.343784 1.553547 0.000000 14 C 4.760762 2.549568 1.563959 0.000000 15 C 5.837822 3.921406 2.560139 1.535534 0.000000 16 C 5.441937 2.967899 2.521435 1.506426 2.487529 17 C 7.219803 4.774816 4.810840 3.917175 4.684198 18 C 6.664563 4.354733 4.257028 3.669121 4.360206 19 C 10.320992 8.891306 8.890322 8.910082 9.278105 20 C 7.366253 5.317851 5.262042 4.931671 5.495754 21 C 8.335549 6.337962 6.492792 6.137831 6.787685 22 C 9.204965 7.409434 7.554877 7.334315 7.903128 23 C 9.206686 7.602799 7.588806 7.528639 7.943423 24 C 8.338394 6.778574 6.570505 6.589478 6.880003 25 C 7.375304 5.593350 5.322839 5.230046 5.568877 26 C 3.217724 2.512293 1.526243 2.538153 3.003968 27 C 3.600546 3.567234 2.532966 3.629330 3.682695 28 C 4.234087 4.702112 3.806381 4.779162 4.685768 29 C 4.540811 5.063860 4.350818 5.133821 5.127179 30 C 4.237695 4.383186 3.849063 4.427738 4.660156 31 C 3.580547 3.107826 2.563052 3.125178 3.626146 32 H 3.131340 4.460440 5.201305 6.634579 7.614316 33 H 1.080490 2.855932 3.534852 4.813637 5.836165 34 H 4.362214 2.651982 1.924570 2.491961 3.080681 35 H 4.876553 2.750931 2.166641 1.092200 2.154755 36 H 8.144347 5.733013 5.869914 4.953887 5.684063 37 H 8.575189 6.487280 6.781848 6.303642 7.067553 38 H 10.033239 8.261962 8.511395 8.263868 8.883672 39 H 8.590537 7.241656 6.915192 7.064826 7.217257 40 H 6.841679 5.127226 4.619403 4.608297 4.790122 41 H 3.903019 3.806626 2.724826 3.871163 3.833381 42 H 5.364556 6.108431 5.433657 6.185534 6.095149 43 H 4.895081 5.066277 4.698310 5.102205 5.373260 44 H 2.736949 1.090453 2.190164 2.809676 4.228265 45 H 3.309735 1.090365 2.180505 2.760581 4.197396 46 H 6.018035 4.219253 2.780633 2.169086 1.091985 47 H 6.795394 4.716025 3.511115 2.171955 1.092385 48 H 5.800172 4.242670 2.824669 2.173973 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431514 0.000000 18 C 2.226615 1.365965 0.000000 19 C 7.735191 6.614077 5.702590 0.000000 20 C 3.596556 2.537596 1.474715 4.227957 0.000000 21 C 4.717072 3.035034 2.503604 3.719748 1.400151 22 C 5.972996 4.411870 3.775533 2.453619 2.420854 23 C 6.316612 5.203057 4.267051 1.435547 2.792411 24 C 5.538252 4.939283 3.764735 2.454019 2.420876 25 C 4.155602 3.756591 2.486796 3.720461 1.399760 26 C 3.866751 6.243443 5.749559 10.261448 6.751005 27 C 4.882640 7.241965 6.556874 10.502517 7.366659 28 C 6.138328 8.535670 7.910882 11.838760 8.748251 29 C 6.585702 8.991323 8.552308 12.883262 9.540934 30 C 5.873951 8.213398 7.955597 12.696363 9.080689 31 C 4.527472 6.847561 6.598276 11.453010 7.747764 32 H 6.805441 8.010122 7.106439 8.876419 7.183032 33 H 5.698657 7.611741 7.192477 11.227946 8.046288 34 H 2.457882 4.200384 3.180458 7.073895 3.776047 35 H 2.119939 4.266834 4.328933 9.790477 5.698985 36 H 3.489975 1.079757 2.208525 6.611403 2.939815 37 H 4.823044 2.753799 2.729164 4.584933 2.160974 38 H 6.859846 5.077648 4.648861 2.674931 3.403753 39 H 6.179716 5.875692 4.633390 2.675629 3.403890 40 H 3.777968 4.022764 2.686220 4.594030 2.150716 41 H 4.904688 7.145100 6.285914 9.745237 6.908725 42 H 7.650937 10.059138 9.630190 13.902110 10.612905 43 H 6.517235 8.771770 8.654504 13.587428 9.854633 44 H 3.358390 5.097881 4.952707 9.788686 6.060358 45 H 2.577597 3.929353 3.507515 8.030091 4.422150 46 H 2.771830 4.806724 4.203513 8.591984 5.104105 47 H 2.697605 4.501083 4.416814 9.468491 5.611716 48 H 3.440328 5.716566 5.413037 10.250964 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407680 1.399572 0.000000 24 C 2.788809 2.426217 1.399033 0.000000 25 C 2.414117 2.788932 2.407745 1.386137 0.000000 26 C 8.007176 9.044027 9.000289 7.906939 6.704463 27 C 8.681382 9.584073 9.341343 8.135562 7.059923 28 C 10.064587 10.967484 10.702145 9.476325 8.424982 29 C 10.819683 11.822252 11.683883 10.513626 9.380831 30 C 10.294187 11.397191 11.421348 10.345199 9.122935 31 C 8.937456 10.064797 10.148949 9.123308 7.868740 32 H 7.939861 8.371807 8.095750 7.347746 6.861210 33 H 9.044853 10.001541 10.061294 9.174585 8.128331 34 H 5.094994 5.980938 5.820497 4.711029 3.529526 35 H 6.793261 8.061400 8.385955 7.534718 6.162406 36 H 2.942611 4.261933 5.272365 5.281057 4.280939 37 H 1.084449 2.133510 3.385770 3.873016 3.401702 38 H 2.147046 1.083872 2.157168 3.407890 3.872777 39 H 3.872785 3.408017 2.156647 1.083983 2.147707 40 H 3.395360 3.872482 3.390953 2.142634 1.083565 41 H 8.242178 9.029964 8.655279 7.396752 6.422910 42 H 11.897731 12.889190 12.722881 11.533017 10.422100 43 H 11.021023 12.176196 12.283798 11.254081 9.999105 44 H 6.997934 8.149999 8.470117 7.717594 6.493573 45 H 5.340832 6.428542 6.724327 6.023415 4.850299 46 H 6.462797 7.449925 7.320515 6.160696 4.929202 47 H 6.817025 7.974474 8.117492 7.144846 5.828550 48 H 7.844757 8.946967 8.939192 7.825752 6.543572 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405817 1.385356 0.000000 29 C 2.824984 2.428814 1.385007 0.000000 30 C 2.442940 2.786032 2.380967 1.390403 0.000000 31 C 1.394858 2.379011 2.720692 2.393971 1.384281 32 H 5.566669 5.501733 6.283063 7.051809 7.103599 33 H 3.043614 3.529696 3.904791 3.892203 3.446041 34 H 3.196996 3.608878 4.993317 5.876902 5.635228 35 H 2.757977 4.039657 4.998213 5.054991 4.098869 36 H 7.297069 8.317130 9.605768 10.030995 9.208566 37 H 8.305366 9.120200 10.488908 11.129531 10.479725 38 H 10.015375 10.600199 11.984446 12.809033 12.338246 39 H 8.134281 8.178566 9.466456 10.596662 10.569806 40 H 5.899816 6.140513 7.483952 8.488829 8.321997 41 H 2.145829 1.081630 2.146171 3.402952 3.867557 42 H 3.907952 3.404633 2.147431 1.083156 2.162387 43 H 3.410014 3.868943 3.377574 2.162388 1.083409 44 H 2.750574 3.990163 4.925352 4.984288 4.056092 45 H 3.461271 4.469525 5.690361 6.121198 5.430107 46 H 3.332205 3.678340 4.771161 5.476886 5.249198 47 H 4.010808 4.743394 5.667553 5.991156 5.427151 48 H 2.669153 3.205931 3.957282 4.272128 3.877389 31 32 33 34 35 31 C 0.000000 32 H 6.408916 0.000000 33 H 2.985518 4.162183 0.000000 34 H 4.435176 5.011639 4.927615 0.000000 35 H 2.823293 7.125809 4.723284 3.494169 0.000000 36 H 7.845138 8.823235 8.541733 5.240390 5.211990 37 H 9.100974 8.398154 9.218670 5.625596 6.805950 38 H 10.991282 9.117817 10.834316 7.001666 8.928336 39 H 9.424229 7.395614 9.452595 4.996916 8.072382 40 H 7.125705 6.509544 7.554122 2.754474 5.623600 41 H 3.366940 5.160400 4.109175 3.168622 4.522178 42 H 3.386810 7.811757 4.654473 6.930208 6.062373 43 H 2.135500 7.896750 3.966822 6.556842 4.571458 44 H 2.819296 5.160304 2.701559 3.632136 2.565177 45 H 4.112899 4.601796 3.799011 2.537806 3.068951 46 H 4.259439 7.385620 6.173430 2.652115 3.061273 47 H 4.434102 8.584070 6.758724 3.894430 2.513489 48 H 3.078300 7.835196 5.638652 3.746669 2.474207 36 37 38 39 40 36 H 0.000000 37 H 2.336719 0.000000 38 H 4.727216 2.457804 0.000000 39 H 6.291490 4.956955 4.302693 0.000000 40 H 4.747006 4.297724 4.956334 2.472485 0.000000 41 H 8.220841 8.792532 10.068398 7.337226 5.458758 42 H 11.094910 12.212604 13.880456 11.575351 9.510427 43 H 9.717824 11.122779 13.085431 11.531165 9.239797 44 H 5.988274 7.001435 8.946465 8.241941 6.075285 45 H 4.835144 5.446276 7.240807 6.597989 4.559306 46 H 5.817570 6.900252 8.477000 6.382036 4.041728 47 H 5.392993 7.007541 8.908499 7.555997 5.157697 48 H 6.714325 8.126287 9.937574 8.087046 5.701113 41 42 43 44 45 41 H 0.000000 42 H 4.287786 0.000000 43 H 4.950551 2.518997 0.000000 44 H 4.472756 5.981191 4.536040 0.000000 45 H 4.538812 7.176364 6.086238 1.772243 0.000000 46 H 3.517811 6.436900 6.083747 4.762103 4.409451 47 H 4.912071 6.910765 6.007765 4.909550 4.851838 48 H 3.563681 5.173469 4.575808 4.425168 4.755283 46 47 48 46 H 0.000000 47 H 1.776082 0.000000 48 H 1.774389 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320069 0.0729942 0.0655392 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5273463168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4848913888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000875 -0.000317 0.000351 Rot= 1.000000 0.000010 0.000004 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2283 202. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543453 A.U. after 7 cycles NFock= 7 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 -0.000014595 0.000007504 0.000010475 2 9 0.000005871 -0.000003308 -0.000003044 3 9 -0.000005874 -0.000000888 0.000003019 4 8 -0.000027750 0.000001146 -0.000026270 5 7 0.000035145 -0.000004330 -0.000002963 6 7 -0.000007288 -0.000012787 -0.000023583 7 7 0.000023230 -0.000012077 -0.000016964 8 7 -0.000001631 0.000006266 0.000017371 9 7 0.000005738 -0.000017271 0.000017323 10 6 -0.000008343 0.000005154 0.000023746 11 6 -0.000028929 0.000019112 0.000001813 12 6 -0.000011941 0.000017657 0.000036393 13 6 0.000015103 -0.000006011 0.000010476 14 6 -0.000012157 0.000007048 -0.000028129 15 6 0.000021389 0.000011980 0.000005340 16 6 0.000034416 -0.000018375 0.000008204 17 6 -0.000004619 0.000000894 0.000003967 18 6 0.000007393 0.000003667 -0.000032272 19 6 0.000012709 0.000009975 -0.000008253 20 6 0.000014614 -0.000009676 0.000002638 21 6 -0.000002205 0.000004550 -0.000002585 22 6 -0.000009166 0.000007553 0.000003634 23 6 -0.000010579 -0.000009531 -0.000014352 24 6 0.000002813 -0.000004454 -0.000009311 25 6 -0.000016456 0.000010485 0.000003793 26 6 -0.000015269 -0.000004972 0.000009957 27 6 -0.000012307 -0.000002876 0.000004510 28 6 0.000010353 0.000004738 -0.000010166 29 6 -0.000010165 -0.000006010 0.000013401 30 6 0.000001181 0.000002267 0.000012337 31 6 0.000000737 -0.000009284 -0.000010723 32 1 0.000005861 0.000000754 0.000006111 33 1 -0.000001215 -0.000000557 -0.000001687 34 1 0.000003619 -0.000001376 0.000009104 35 1 0.000005134 0.000004329 -0.000005349 36 1 -0.000002192 0.000003174 0.000000568 37 1 0.000003378 -0.000001285 -0.000004959 38 1 -0.000000712 -0.000003847 0.000004523 39 1 -0.000001143 -0.000002428 0.000000098 40 1 -0.000001223 -0.000000417 -0.000002683 41 1 0.000003157 -0.000000584 -0.000004412 42 1 0.000002121 0.000004503 -0.000002056 43 1 0.000003599 0.000002485 0.000000973 44 1 0.000004802 -0.000006268 -0.000001782 45 1 -0.000004124 0.000000902 -0.000005148 46 1 0.000000007 -0.000007850 -0.000002906 47 1 -0.000008356 0.000002475 0.000004825 48 1 -0.000004130 0.000007844 0.000005000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036393 RMS 0.000011276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032904 RMS 0.000006810 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 5.23D-08 DEPred=-3.36D-09 R=-1.56D+01 Trust test=-1.56D+01 RLast= 3.32D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00228 0.00282 0.00356 0.00481 Eigenvalues --- 0.00719 0.00769 0.00868 0.01341 0.01358 Eigenvalues --- 0.01412 0.01588 0.01607 0.01802 0.01856 Eigenvalues --- 0.01955 0.01972 0.02043 0.02066 0.02098 Eigenvalues --- 0.02145 0.02184 0.02198 0.02209 0.02228 Eigenvalues --- 0.02320 0.02356 0.02489 0.02580 0.02649 Eigenvalues --- 0.02953 0.03353 0.03475 0.03744 0.04192 Eigenvalues --- 0.04292 0.04385 0.04706 0.05044 0.05193 Eigenvalues --- 0.05267 0.05385 0.05579 0.06068 0.06431 Eigenvalues --- 0.07422 0.07654 0.08359 0.08623 0.11476 Eigenvalues --- 0.11558 0.11916 0.12806 0.12936 0.13433 Eigenvalues --- 0.13879 0.14400 0.14674 0.15082 0.15465 Eigenvalues --- 0.15644 0.15724 0.15858 0.16041 0.16203 Eigenvalues --- 0.16736 0.16899 0.17911 0.19033 0.19441 Eigenvalues --- 0.19696 0.20962 0.21158 0.21417 0.21717 Eigenvalues --- 0.21842 0.22223 0.22640 0.23009 0.23546 Eigenvalues --- 0.23937 0.24219 0.24706 0.25714 0.26392 Eigenvalues --- 0.27021 0.28195 0.28568 0.29455 0.30038 Eigenvalues --- 0.30620 0.31397 0.31761 0.33137 0.33894 Eigenvalues --- 0.33959 0.34359 0.34582 0.34657 0.34893 Eigenvalues --- 0.35170 0.35396 0.35474 0.35551 0.35599 Eigenvalues --- 0.35709 0.35815 0.35841 0.36145 0.36506 Eigenvalues --- 0.36894 0.37296 0.37896 0.38496 0.39254 Eigenvalues --- 0.40445 0.41202 0.42326 0.42670 0.43110 Eigenvalues --- 0.43896 0.45114 0.45524 0.46386 0.46825 Eigenvalues --- 0.47065 0.47429 0.48414 0.49031 0.49537 Eigenvalues --- 0.50309 0.50599 0.52164 0.52899 0.57047 Eigenvalues --- 0.58385 0.65356 1.21388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-2.79685261D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03397 0.82147 0.03356 0.10202 0.00899 Iteration 1 RMS(Cart)= 0.00098846 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27604 0.00001 0.00006 0.00000 0.00006 3.27610 R2 3.24697 -0.00001 -0.00002 0.00000 -0.00002 3.24694 R3 2.56047 -0.00001 -0.00001 0.00000 -0.00001 2.56046 R4 2.54050 -0.00001 -0.00001 0.00000 -0.00002 2.54048 R5 2.65322 -0.00002 -0.00007 0.00001 -0.00006 2.65316 R6 1.84047 0.00001 0.00000 0.00001 0.00000 1.84047 R7 2.55548 -0.00002 -0.00006 0.00000 -0.00005 2.55543 R8 2.54071 0.00000 0.00001 0.00000 0.00001 2.54072 R9 2.73485 0.00001 0.00002 0.00000 0.00002 2.73487 R10 2.49443 0.00000 0.00000 0.00001 0.00000 2.49443 R11 2.56897 0.00001 0.00002 -0.00001 0.00002 2.56898 R12 2.49649 0.00002 0.00003 0.00001 0.00004 2.49653 R13 2.46186 0.00000 -0.00001 -0.00001 -0.00002 2.46184 R14 2.60715 -0.00002 -0.00005 0.00000 -0.00005 2.60710 R15 2.19162 0.00002 0.00001 0.00000 0.00002 2.19163 R16 2.04235 0.00001 0.00001 0.00000 0.00002 2.04237 R17 2.04183 0.00000 0.00001 -0.00001 0.00000 2.04184 R18 2.93578 0.00002 0.00006 0.00000 0.00006 2.93583 R19 2.06066 -0.00001 -0.00001 0.00000 -0.00001 2.06064 R20 2.06049 -0.00001 -0.00002 0.00000 -0.00002 2.06047 R21 2.95545 -0.00003 -0.00007 0.00000 -0.00007 2.95538 R22 2.88418 -0.00002 -0.00005 0.00001 -0.00004 2.88414 R23 2.90174 -0.00001 -0.00006 0.00001 -0.00006 2.90168 R24 2.84673 0.00000 0.00002 -0.00001 0.00001 2.84674 R25 2.06396 0.00000 -0.00002 0.00000 -0.00002 2.06394 R26 2.06355 0.00001 0.00001 0.00000 0.00000 2.06355 R27 2.06431 0.00001 0.00002 0.00000 0.00002 2.06433 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58130 0.00001 0.00002 0.00000 0.00002 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 -0.00001 0.00001 2.78682 R32 2.71279 0.00002 0.00005 0.00000 0.00005 2.71285 R33 2.64590 -0.00001 0.00000 0.00000 -0.00001 2.64590 R34 2.64516 -0.00001 -0.00004 0.00000 -0.00005 2.64512 R35 2.61841 0.00000 -0.00001 -0.00001 -0.00001 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64481 0.00001 0.00004 0.00000 0.00004 2.64485 R38 2.04822 0.00001 0.00001 0.00000 0.00001 2.04823 R39 2.64379 0.00001 0.00000 0.00000 0.00000 2.64379 R40 2.61942 0.00001 0.00002 -0.00001 0.00002 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63590 -0.00001 -0.00002 0.00001 -0.00002 2.63588 R45 2.61794 0.00000 0.00001 0.00000 0.00001 2.61795 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 -0.00001 -0.00001 -0.00001 2.61727 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00002 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61591 -0.00001 -0.00003 0.00000 -0.00003 2.61588 R51 2.04735 0.00000 -0.00001 0.00000 -0.00001 2.04734 A1 1.56317 -0.00001 -0.00002 0.00000 -0.00002 1.56315 A2 1.86160 0.00001 0.00007 0.00000 0.00007 1.86167 A3 1.91276 0.00001 0.00004 -0.00001 0.00004 1.91279 A4 2.11196 -0.00001 -0.00002 0.00001 -0.00001 2.11196 A5 2.25652 0.00000 0.00000 0.00000 -0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00001 1.78562 A8 1.95796 -0.00001 -0.00003 0.00000 -0.00003 1.95793 A9 2.00929 0.00000 -0.00001 -0.00001 -0.00001 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15123 A12 1.92902 -0.00001 -0.00004 0.00000 -0.00004 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20981 0.00001 0.00004 0.00000 0.00004 2.20985 A15 1.95461 0.00000 -0.00002 0.00000 -0.00002 1.95459 A16 1.90154 0.00000 -0.00002 0.00000 -0.00002 1.90152 A17 1.85937 0.00000 0.00010 0.00000 0.00010 1.85947 A18 1.93101 0.00000 -0.00009 -0.00001 -0.00010 1.93091 A19 1.91782 0.00000 0.00002 0.00002 0.00003 1.91785 A20 1.89737 0.00000 0.00001 -0.00001 0.00001 1.89738 A21 1.91389 0.00001 0.00011 0.00001 0.00012 1.91401 A22 1.92947 0.00000 -0.00006 0.00000 -0.00006 1.92941 A23 1.86926 0.00000 -0.00003 0.00000 -0.00003 1.86923 A24 1.91523 0.00000 0.00003 0.00001 0.00003 1.91526 A25 1.90794 0.00001 0.00000 0.00000 0.00000 1.90794 A26 1.92746 -0.00001 -0.00005 -0.00001 -0.00005 1.92741 A27 1.94384 0.00000 -0.00002 0.00001 -0.00002 1.94383 A28 1.92682 -0.00001 -0.00011 -0.00001 -0.00012 1.92670 A29 1.88488 0.00000 0.00001 -0.00001 0.00001 1.88489 A30 1.91488 0.00001 0.00007 -0.00001 0.00006 1.91494 A31 1.90246 0.00000 0.00000 0.00001 0.00001 1.90247 A32 1.88977 0.00000 0.00005 0.00001 0.00006 1.88983 A33 1.92229 0.00001 0.00013 0.00000 0.00013 1.92242 A34 1.92584 -0.00001 -0.00008 0.00000 -0.00008 1.92576 A35 1.92873 -0.00001 -0.00008 -0.00001 -0.00009 1.92865 A36 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89634 0.00000 0.00003 0.00000 0.00003 1.89637 A38 1.89103 0.00001 -0.00001 0.00000 -0.00001 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0.00007 -0.00095 -1.76550 D66 1.36160 0.00000 -0.00070 0.00004 -0.00066 1.36094 D67 0.30988 0.00000 -0.00095 0.00007 -0.00087 0.30901 D68 -2.84715 0.00000 -0.00063 0.00005 -0.00058 -2.84774 D69 -0.01470 0.00000 0.00005 0.00001 0.00006 -0.01464 D70 3.13768 0.00000 0.00018 0.00000 0.00019 3.13786 D71 3.10411 0.00000 0.00001 -0.00001 0.00001 3.10412 D72 -0.02670 0.00000 0.00015 -0.00002 0.00013 -0.02656 D73 2.83217 0.00000 0.00008 -0.00002 0.00005 2.83222 D74 -0.30729 0.00000 -0.00006 -0.00001 -0.00007 -0.30736 D75 -0.32071 0.00000 -0.00006 -0.00002 -0.00008 -0.32079 D76 2.82302 0.00000 -0.00020 0.00000 -0.00020 2.82282 D77 3.13233 0.00000 -0.00025 0.00002 -0.00023 3.13210 D78 -0.02818 0.00000 -0.00018 0.00002 -0.00016 -0.02834 D79 -0.01138 0.00000 -0.00012 0.00001 -0.00011 -0.01149 D80 3.11129 0.00000 -0.00005 0.00001 -0.00004 3.11125 D81 -3.13598 0.00000 0.00026 -0.00002 0.00024 -3.13573 D82 -0.00054 0.00000 0.00020 -0.00003 0.00017 -0.00036 D83 0.00771 0.00000 0.00013 -0.00001 0.00012 0.00783 D84 -3.14004 0.00000 0.00007 -0.00002 0.00005 -3.13999 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00727 D86 3.13904 0.00000 0.00010 -0.00001 0.00009 3.13913 D87 -3.11566 0.00000 -0.00006 -0.00001 -0.00007 -3.11572 D88 0.01611 0.00000 0.00003 0.00000 0.00002 0.01613 D89 3.13831 0.00000 0.00005 0.00002 0.00006 3.13838 D90 0.00060 0.00000 0.00009 0.00000 0.00009 0.00069 D91 0.00652 0.00000 -0.00004 0.00001 -0.00003 0.00650 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14126 0.00000 -0.00004 -0.00001 -0.00005 3.14121 D94 0.00262 0.00000 -0.00001 -0.00002 -0.00003 0.00260 D95 -0.00422 0.00000 -0.00008 0.00000 -0.00008 -0.00430 D96 3.14033 0.00000 -0.00005 0.00000 -0.00006 3.14028 D97 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00003 D98 -3.13541 0.00000 0.00003 0.00001 0.00004 -3.13537 D99 3.13863 0.00000 -0.00006 0.00000 -0.00005 3.13858 D100 0.00321 0.00000 0.00000 0.00002 0.00002 0.00323 D101 -3.10948 0.00000 0.00019 -0.00001 0.00019 -3.10929 D102 0.02660 0.00000 0.00010 -0.00001 0.00009 0.02669 D103 0.00148 0.00000 0.00010 0.00001 0.00011 0.00160 D104 3.13755 0.00000 0.00001 0.00001 0.00002 3.13758 D105 -0.02259 0.00000 -0.00011 0.00000 -0.00011 -0.02270 D106 3.10844 0.00000 -0.00026 0.00000 -0.00026 3.10818 D107 -3.13277 0.00000 -0.00002 -0.00002 -0.00004 -3.13281 D108 -0.00174 -0.00001 -0.00017 -0.00002 -0.00019 -0.00193 D109 3.13945 0.00000 -0.00001 0.00001 -0.00001 3.13944 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00341 0.00000 0.00008 0.00001 0.00009 0.00350 D112 -3.13624 0.00000 0.00008 0.00000 0.00008 -3.13616 D113 -3.14054 0.00000 -0.00002 -0.00002 -0.00004 -3.14058 D114 0.00043 0.00000 -0.00012 -0.00001 -0.00013 0.00030 D115 -0.00089 0.00000 -0.00002 -0.00001 -0.00004 -0.00093 D116 3.14008 0.00000 -0.00012 -0.00001 -0.00013 3.13995 D117 0.00066 0.00000 -0.00004 0.00001 -0.00003 0.00063 D118 3.14123 0.00000 -0.00005 0.00001 -0.00004 3.14119 D119 -3.14031 0.00000 0.00006 0.00000 0.00006 -3.14024 D120 0.00026 0.00000 0.00005 0.00000 0.00005 0.00031 D121 3.13189 0.00000 -0.00001 0.00001 0.00000 3.13189 D122 0.00067 0.00000 0.00014 0.00000 0.00015 0.00082 D123 -0.00871 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13992 0.00000 0.00015 0.00001 0.00016 -3.13976 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004955 0.000006 NO RMS Displacement 0.000988 0.000004 NO Predicted change in Energy=-5.300543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992573 7.929296 6.676444 2 9 0 -2.010208 10.812045 2.836328 3 9 0 2.406644 9.472993 -0.004644 4 8 0 1.072756 8.393389 4.466320 5 7 0 1.119669 11.166052 5.085627 6 7 0 2.149005 10.902437 5.922060 7 7 0 2.709411 12.540071 4.466611 8 7 0 -0.511109 7.358959 6.486011 9 7 0 3.787777 4.282280 11.980662 10 6 0 3.073309 11.750925 5.512041 11 6 0 1.474208 12.137616 4.226546 12 6 0 -0.104108 10.395671 5.143561 13 6 0 -0.064847 9.168861 4.191198 14 6 0 -1.365213 8.318835 4.371057 15 6 0 -1.373270 7.103124 3.433104 16 6 0 -1.498691 7.859552 5.799542 17 6 0 -2.208924 7.238217 8.040460 18 6 0 -0.890689 7.009097 7.765410 19 6 0 2.996826 4.745340 11.270012 20 6 0 0.109847 6.431292 8.681852 21 6 0 -0.108032 6.401647 10.064626 22 6 0 0.832845 5.846587 10.916999 23 6 0 2.017098 5.317954 10.390738 24 6 0 2.250647 5.350214 9.011714 25 6 0 1.300399 5.904099 8.168126 26 6 0 0.060056 9.652948 2.749180 27 6 0 1.185054 9.327071 1.993806 28 6 0 1.309030 9.802141 0.698367 29 6 0 0.347682 10.602824 0.104277 30 6 0 -0.780326 10.934224 0.846549 31 6 0 -0.902590 10.458333 2.140678 32 1 0 4.042153 11.806866 5.987737 33 1 0 0.810137 12.515908 3.462760 34 1 0 0.910070 7.951494 5.318855 35 1 0 -2.220232 8.956008 4.134767 36 1 0 -2.757176 7.025131 8.945939 37 1 0 -1.010809 6.829979 10.485983 38 1 0 0.658672 5.829054 11.986648 39 1 0 3.169301 4.941143 8.607049 40 1 0 1.475225 5.925625 7.098969 41 1 0 1.959314 8.707836 2.426240 42 1 0 0.479500 10.957102 -0.910785 43 1 0 -1.564395 11.557482 0.433568 44 1 0 -0.944019 11.046210 4.897754 45 1 0 -0.211463 10.060697 6.175618 46 1 0 -0.493088 6.482658 3.614033 47 1 0 -2.269040 6.500619 3.600175 48 1 0 -1.365195 7.425103 2.389388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901202 0.000000 3 F 8.727628 5.419665 0.000000 4 O 4.650477 4.243989 4.788980 0.000000 5 N 5.469719 3.870503 5.516667 2.841373 0.000000 6 N 5.987027 5.179668 6.102091 3.093996 1.352274 7 N 7.658670 5.283815 5.430540 4.457982 2.190522 8 N 2.553275 5.243214 7.423681 2.767278 4.372010 9 N 9.349257 12.644102 13.133872 8.985426 10.101813 10 C 7.263306 5.820917 6.005600 4.045836 2.083414 11 C 6.607881 3.978819 5.086514 3.773313 1.344490 12 C 4.095848 3.021574 5.801658 2.419256 1.447229 13 C 4.035412 2.884468 4.879125 1.403991 2.488343 14 C 2.848658 2.997917 5.891159 2.440969 3.846023 15 C 3.718059 3.810240 5.632241 2.952179 5.045092 16 C 1.733640 4.214203 7.179374 2.945302 4.277666 17 C 1.718207 6.316228 9.540514 4.987818 5.936199 18 C 2.539790 6.325471 8.793004 4.081099 5.338825 19 C 8.192153 11.532665 12.239972 7.956164 9.110208 20 C 3.986314 7.606300 9.485908 4.748445 6.030799 21 C 4.704686 8.678605 10.823446 6.058245 6.999803 22 C 6.078964 9.901311 11.615074 6.939381 7.898346 23 C 6.761058 10.172185 11.201789 6.741573 7.946687 24 C 6.292576 9.280188 9.915461 5.595440 7.107549 25 C 4.975556 7.967191 8.986376 4.466739 6.101034 26 C 5.264306 2.374256 3.622487 2.358097 2.978463 27 C 6.429109 3.622801 2.346781 2.645316 3.597982 28 C 7.599259 4.075306 1.344367 4.029625 4.598277 29 C 7.842094 3.614902 2.351109 4.943153 5.072182 30 C 6.921799 2.342382 3.607840 4.795050 4.651183 31 C 5.597966 1.354938 4.065014 3.684372 3.641857 32 H 8.062087 6.895805 6.635547 4.773243 3.124957 33 H 6.769444 3.354088 4.881707 4.251031 2.133452 34 H 4.132090 4.782648 5.735358 0.973937 3.229816 35 H 2.847941 2.274847 6.229766 3.357118 4.116232 36 H 2.454289 7.226758 10.619322 6.050413 6.861426 37 H 4.432660 8.681755 11.345385 6.559103 7.245986 38 H 6.777970 10.755532 12.654042 7.956293 8.736141 39 H 7.115124 9.726049 9.761177 5.784388 7.439819 40 H 4.914717 7.361756 7.994541 3.630796 5.625126 41 H 6.572028 4.511427 2.587425 2.246506 3.717548 42 H 8.876313 4.501171 2.595680 5.986471 6.034105 43 H 7.360498 2.554933 4.506249 5.764472 5.385078 44 H 4.132247 2.332610 6.142920 3.360205 2.075685 45 H 3.539530 3.866636 6.737621 2.711242 2.044946 46 H 4.209341 4.652964 5.517733 2.613265 5.167277 47 H 3.468148 4.386212 6.609974 3.937053 5.954509 48 H 4.613179 3.476662 4.914470 3.345868 5.238220 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466597 6.426013 0.000000 9 N 9.122429 11.216726 7.624799 0.000000 10 C 1.319995 1.359447 5.752047 9.906270 0.000000 11 C 2.203585 1.321108 5.646436 11.277643 2.087858 12 C 2.437086 3.601749 3.345063 9.963246 3.473970 13 C 3.301864 4.374633 2.956529 9.969811 4.273137 14 C 4.629291 5.867752 2.474649 10.037588 5.725518 15 C 5.747704 6.877267 3.182612 10.375660 6.759889 16 C 4.751825 6.433668 1.302748 8.885373 6.010709 17 C 6.075004 8.066726 2.305096 7.760359 7.393201 18 C 5.272170 7.377971 1.379617 6.862355 6.578441 19 C 8.199344 10.350203 6.482537 1.159763 9.068535 20 C 5.636112 7.864043 2.463305 5.387723 6.865006 21 C 6.520136 8.772457 3.726312 4.831173 7.711144 22 C 7.227953 9.483234 4.871050 3.508569 8.312308 23 C 7.153526 9.366619 5.079806 2.595338 8.142505 24 C 6.354799 8.518361 4.247532 3.509687 7.341226 25 C 5.545117 7.728043 2.868395 4.832471 6.662085 26 C 3.999012 4.278332 4.421823 11.311951 4.595062 27 C 4.340755 4.331488 5.189445 11.487444 4.671033 28 C 5.403996 4.863845 6.540556 12.802470 5.484696 29 C 6.097633 5.325472 7.210182 13.886398 6.163691 30 C 5.860273 5.278433 6.682704 13.750796 6.106088 31 C 4.879376 4.773903 5.351756 12.528705 5.370722 32 H 2.099123 2.151189 6.384697 9.622851 1.080776 33 H 3.231720 2.148382 6.122080 12.215303 3.147491 34 H 3.256821 5.001898 1.932124 8.131667 4.376369 35 H 5.106196 6.103852 3.316627 10.931512 6.142477 36 H 6.946075 8.964514 3.347761 7.718108 8.253444 37 H 6.884673 9.092745 4.065623 5.634826 8.101594 38 H 8.046088 10.285632 5.828035 3.490536 9.100526 39 H 6.617190 8.665935 4.887745 3.492546 7.480737 40 H 5.158270 7.225193 2.525012 5.646185 6.245505 41 H 4.131950 4.405880 4.940061 10.687180 4.474767 42 H 7.034060 6.032800 8.284958 14.889168 6.972136 43 H 6.658976 5.957880 7.441040 14.659798 6.880160 44 H 3.261391 3.970523 4.038044 10.876959 4.124669 45 H 2.518854 4.195176 2.735968 9.114963 3.753256 46 H 5.642879 6.904719 3.002746 9.652354 6.638995 47 H 6.654793 7.874685 3.486419 10.575378 7.730565 48 H 6.076284 6.861499 4.185232 11.332387 6.940030 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344166 1.553577 0.000000 14 C 4.760912 2.549587 1.563920 0.000000 15 C 5.838132 3.921390 2.560068 1.535505 0.000000 16 C 5.441900 2.967671 2.521303 1.506429 2.487558 17 C 7.219108 4.774075 4.810538 3.917155 4.684475 18 C 6.664683 4.354502 4.256946 3.669090 4.360115 19 C 10.323495 8.892438 8.891063 8.910267 9.277609 20 C 7.367046 5.318044 5.262203 4.931692 5.495485 21 C 8.335946 6.337912 6.492804 6.137821 6.787488 22 C 9.206006 7.409766 7.555115 7.334359 7.902817 23 C 9.208680 7.603657 7.589353 7.528737 7.942928 24 C 8.340835 6.779684 6.571222 6.589603 6.879416 25 C 7.377195 5.594181 5.323395 5.230122 5.568358 26 C 3.218076 2.512299 1.526222 2.538057 3.003960 27 C 3.601097 3.567183 2.532945 3.629286 3.682735 28 C 4.234356 4.702019 3.806369 4.779165 4.685959 29 C 4.540677 5.063735 4.350787 5.133812 5.127442 30 C 4.237388 4.383106 3.849038 4.427697 4.660383 31 C 3.580503 3.107862 2.563041 3.125069 3.626200 32 H 3.131379 4.460447 5.201353 6.634728 7.614338 33 H 1.080493 2.855930 3.535384 4.813789 5.836640 34 H 4.362913 2.652035 1.924592 2.492022 3.080491 35 H 4.876468 2.751050 2.166605 1.092190 2.154728 36 H 8.143389 5.732136 5.869564 4.953865 5.684420 37 H 8.574781 6.486735 6.781558 6.303540 7.067467 38 H 10.034054 8.262183 8.511570 8.263918 8.883421 39 H 8.593682 7.243123 6.916145 7.065002 7.216566 40 H 6.843950 5.128277 4.620123 4.608367 4.789467 41 H 3.903821 3.806616 2.724857 3.871190 3.833404 42 H 5.364254 6.108265 5.433631 6.185569 6.095512 43 H 4.894522 5.066190 4.698291 5.102188 5.373551 44 H 2.736696 1.090446 2.190115 2.809517 4.228166 45 H 3.309677 1.090356 2.180549 2.760736 4.197430 46 H 6.018636 4.219293 2.780683 2.169155 1.091986 47 H 6.795586 4.715973 3.511024 2.171883 1.092397 48 H 5.800443 4.242651 2.824556 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735247 6.613946 5.702597 0.000000 20 C 3.596531 2.537561 1.474720 4.227961 0.000000 21 C 4.717029 3.034938 2.503586 3.719739 1.400148 22 C 5.972976 4.411742 3.775515 2.453606 2.420844 23 C 6.316611 5.202930 4.267029 1.435576 2.792386 24 C 5.538264 4.939197 3.764726 2.454092 2.420860 25 C 4.155586 3.756531 2.486778 3.720522 1.399736 26 C 3.866609 6.243143 5.749471 10.262252 6.751159 27 C 4.882594 7.241852 6.556914 10.503465 7.366924 28 C 6.138317 8.535575 7.910939 11.839746 8.748526 29 C 6.585642 8.991097 8.552274 12.884166 9.541124 30 C 5.873823 8.213021 7.955466 12.697156 9.080792 31 C 4.527282 6.847122 6.598104 11.453754 7.747841 32 H 6.805708 8.010131 7.107154 8.880332 7.184573 33 H 5.698498 7.610788 7.192397 11.230162 8.046855 34 H 2.457975 4.200479 3.180641 7.074621 3.776390 35 H 2.119979 4.266775 4.328939 9.790769 5.699074 36 H 3.489965 1.079758 2.208547 6.611151 2.939764 37 H 4.822942 2.753674 2.729108 4.584928 2.160951 38 H 6.859840 5.077523 4.648857 2.674878 3.403759 39 H 6.179754 5.875617 4.633390 2.675717 3.403879 40 H 3.777930 4.022718 2.686187 4.594121 2.150691 41 H 4.904748 7.145170 6.286093 9.746288 6.909115 42 H 7.650918 10.058952 9.630187 13.903048 10.613118 43 H 6.517107 8.771333 8.654339 13.588177 9.854700 44 H 3.357927 5.096803 4.952230 9.789633 6.060322 45 H 2.577485 3.928598 3.507285 8.031127 4.422333 46 H 2.771917 4.807101 4.203469 8.591379 5.103818 47 H 2.697657 4.501533 4.416738 9.467669 5.611359 48 H 3.440308 5.716767 5.412932 10.250554 6.539000 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407679 1.399593 0.000000 24 C 2.788818 2.426244 1.399033 0.000000 25 C 2.414114 2.788945 2.407743 1.386146 0.000000 26 C 8.007182 9.044271 9.000866 7.907689 6.705020 27 C 8.681492 9.584424 9.342044 8.136456 7.060614 28 C 10.064703 10.967844 10.702867 9.477238 8.425682 29 C 10.819710 11.822526 11.684523 10.514449 9.381437 30 C 10.294133 11.397382 11.421892 10.345912 9.123435 31 C 8.937392 10.064976 10.149461 9.123975 7.869202 32 H 7.941124 8.373901 8.098966 7.351346 6.863962 33 H 9.044991 10.002301 10.063010 9.176771 8.129997 34 H 5.095185 5.981289 5.821086 4.711795 3.530231 35 H 6.793333 8.061541 8.386154 7.534927 6.162546 36 H 2.942475 4.261724 5.272153 5.280907 4.280844 37 H 1.084443 2.133517 3.385782 3.873019 3.401676 38 H 2.147059 1.083879 2.157191 3.407918 3.872797 39 H 3.872792 3.408038 2.156642 1.083982 2.147727 40 H 3.395353 3.872499 3.390963 2.142655 1.083570 41 H 8.242413 9.030430 8.656089 7.397768 6.423735 42 H 11.897773 12.889479 12.723546 11.533869 10.422732 43 H 11.020931 12.176346 12.284301 11.254746 9.999559 44 H 6.997672 8.150131 8.470774 7.718480 6.494156 45 H 5.340761 6.428840 6.725127 6.024457 4.851095 46 H 6.462583 7.449563 7.319925 6.159989 4.928599 47 H 6.816809 7.974042 8.116737 7.143931 5.827770 48 H 7.844566 8.946689 8.938769 7.825260 6.543139 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385361 0.000000 29 C 2.824979 2.428798 1.385000 0.000000 30 C 2.442932 2.786011 2.380962 1.390394 0.000000 31 C 1.394850 2.378988 2.720683 2.393948 1.384266 32 H 5.566391 5.501262 6.282223 7.050811 7.102790 33 H 3.044397 3.530873 3.905802 3.892706 3.446136 34 H 3.196982 3.608847 4.993293 5.876874 5.635214 35 H 2.757769 4.039477 4.998047 5.054803 4.098664 36 H 7.296714 8.316985 9.605637 10.030703 9.208097 37 H 8.305060 9.119997 10.488700 11.129226 10.479343 38 H 10.015553 10.600475 11.984727 12.809228 12.338366 39 H 8.135302 8.179767 9.467691 10.597797 10.570806 40 H 5.900534 6.141394 7.484832 8.489598 8.322640 41 H 2.145858 1.081633 2.146140 3.402918 3.867538 42 H 3.907953 3.404623 2.147422 1.083162 2.162385 43 H 3.410007 3.868920 3.377559 2.162369 1.083405 44 H 2.750584 3.990150 4.925321 4.984225 4.056057 45 H 3.461280 4.469454 5.690258 6.121089 5.430068 46 H 3.332368 3.678584 4.771552 5.477322 5.249564 47 H 4.010743 4.743419 5.667727 5.991380 5.427300 48 H 2.669098 3.205891 3.957441 4.272422 3.877674 31 32 33 34 35 31 C 0.000000 32 H 6.408501 0.000000 33 H 2.985791 4.162233 0.000000 34 H 4.435176 5.012110 4.928382 0.000000 35 H 2.823039 7.125894 4.723094 3.494267 0.000000 36 H 7.844611 8.823085 8.540468 5.240475 5.211906 37 H 9.100591 8.398574 9.217987 5.625547 6.805927 38 H 10.991400 9.119710 10.834833 7.001958 8.928491 39 H 9.425160 7.400056 9.455498 4.997856 8.072640 40 H 7.126296 6.512523 7.556202 2.755422 5.623710 41 H 3.366939 5.160084 4.110521 3.168626 4.522085 42 H 3.386794 7.810518 4.654792 6.930186 6.062221 43 H 2.135495 7.895845 3.966482 6.556840 4.571287 44 H 2.819358 5.160288 2.701163 3.632112 2.565115 45 H 4.112969 4.601919 3.798859 2.537837 3.069294 46 H 4.259631 7.385802 6.174251 2.651933 3.061315 47 H 4.434052 8.584164 6.758988 3.894308 2.513385 48 H 3.078367 7.835010 5.639192 3.746424 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.727000 2.457847 0.000000 39 H 6.291342 4.956956 4.302712 0.000000 40 H 4.746939 4.297683 4.956358 2.472530 0.000000 41 H 8.220903 8.792465 10.068786 7.338559 5.459803 42 H 11.094659 12.212308 13.880661 11.576526 9.511224 43 H 9.717273 11.122355 13.085510 11.532112 9.240383 44 H 5.987021 7.000669 8.946494 8.243186 6.076058 45 H 4.834252 5.445708 7.240994 6.599337 4.560297 46 H 5.818040 6.900171 8.476699 6.381189 4.040955 47 H 5.393568 7.007565 8.908166 7.554886 5.156713 48 H 6.714607 8.126168 9.937344 8.086472 5.700577 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950530 2.518978 0.000000 44 H 4.472775 5.981093 4.535992 0.000000 45 H 4.538760 7.176216 6.086209 1.772234 0.000000 46 H 3.518032 6.437434 6.084151 4.762068 4.409466 47 H 4.912119 6.911113 6.007978 4.909358 4.851875 48 H 3.563583 5.173882 4.576185 4.425122 4.755312 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774410 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320455 0.0729784 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5068411916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4643867212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000808 0.000283 -0.000314 Rot= 1.000000 -0.000009 -0.000004 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2952 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2263 856. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 7 cycles NFock= 7 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 -0.000001361 0.000001807 0.000000320 2 9 -0.000000027 0.000001910 0.000001904 3 9 -0.000001439 0.000000071 -0.000000240 4 8 -0.000002914 0.000001563 0.000000394 5 7 0.000003673 -0.000001759 0.000000165 6 7 -0.000000324 0.000000571 0.000000014 7 7 -0.000001176 0.000000219 -0.000000833 8 7 0.000001082 -0.000000934 0.000002379 9 7 -0.000000629 -0.000002293 -0.000002310 10 6 0.000000930 -0.000005240 -0.000000205 11 6 0.000003245 0.000000161 0.000001078 12 6 0.000001511 0.000001865 0.000001831 13 6 0.000003092 -0.000001323 -0.000001449 14 6 -0.000000457 0.000000812 0.000000404 15 6 -0.000001858 0.000003439 -0.000000150 16 6 -0.000001182 0.000001548 0.000000728 17 6 0.000002047 0.000000354 0.000001045 18 6 -0.000000848 0.000000249 -0.000000568 19 6 0.000000759 -0.000003543 -0.000001198 20 6 -0.000000346 -0.000000254 0.000000632 21 6 -0.000001186 0.000000655 -0.000001229 22 6 0.000000908 -0.000001849 0.000000132 23 6 -0.000000392 -0.000001612 0.000000432 24 6 0.000000828 -0.000002096 -0.000001647 25 6 -0.000000732 -0.000000867 -0.000002553 26 6 -0.000001023 0.000001021 -0.000000458 27 6 -0.000000529 0.000000602 -0.000000464 28 6 0.000000554 -0.000001144 0.000000783 29 6 -0.000001257 0.000001185 -0.000000392 30 6 -0.000000708 0.000001841 0.000001576 31 6 0.000000708 0.000000185 0.000000793 32 1 0.000002252 -0.000002066 -0.000000744 33 1 0.000001125 0.000000064 -0.000000263 34 1 -0.000000410 0.000000136 -0.000000956 35 1 -0.000001197 0.000001686 0.000000471 36 1 0.000000257 0.000001208 0.000000692 37 1 0.000001233 -0.000000288 -0.000000317 38 1 0.000000486 -0.000001321 -0.000000292 39 1 -0.000000899 -0.000002294 -0.000001856 40 1 -0.000000751 -0.000000808 -0.000000230 41 1 -0.000001188 -0.000000148 -0.000000800 42 1 -0.000000907 0.000001073 0.000000161 43 1 0.000000147 0.000001925 0.000001106 44 1 0.000001555 0.000000408 0.000000353 45 1 0.000001493 0.000000044 0.000000375 46 1 -0.000001109 0.000000052 0.000000410 47 1 -0.000001353 0.000001843 0.000000438 48 1 -0.000001683 0.000001343 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005240 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003300 RMS 0.000000639 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -5.29D-08 DEPred=-5.30D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00199 0.00232 0.00330 0.00411 0.00621 Eigenvalues --- 0.00788 0.00827 0.00861 0.01366 0.01469 Eigenvalues --- 0.01551 0.01648 0.01698 0.01808 0.01949 Eigenvalues --- 0.01984 0.02074 0.02078 0.02121 0.02153 Eigenvalues --- 0.02163 0.02190 0.02197 0.02230 0.02342 Eigenvalues --- 0.02365 0.02443 0.02516 0.02651 0.02683 Eigenvalues --- 0.03002 0.03392 0.03793 0.04227 0.04368 Eigenvalues --- 0.04527 0.04655 0.05120 0.05194 0.05364 Eigenvalues --- 0.05489 0.05526 0.06021 0.06464 0.06974 Eigenvalues --- 0.07581 0.07962 0.08608 0.08901 0.11449 Eigenvalues --- 0.11792 0.12080 0.13059 0.13211 0.13768 Eigenvalues --- 0.14142 0.14553 0.14840 0.15005 0.15534 Eigenvalues --- 0.15707 0.15819 0.15884 0.16217 0.16507 Eigenvalues --- 0.17251 0.17588 0.18077 0.19141 0.19720 Eigenvalues --- 0.20543 0.20968 0.21499 0.21659 0.21836 Eigenvalues --- 0.22111 0.22334 0.22820 0.23188 0.23738 Eigenvalues --- 0.24282 0.24800 0.24956 0.26446 0.26874 Eigenvalues --- 0.27572 0.28610 0.29324 0.29921 0.30297 Eigenvalues --- 0.31245 0.31722 0.32894 0.33706 0.33862 Eigenvalues --- 0.34213 0.34537 0.34730 0.34822 0.35092 Eigenvalues --- 0.35162 0.35290 0.35419 0.35543 0.35597 Eigenvalues --- 0.35756 0.35844 0.36222 0.36336 0.36874 Eigenvalues --- 0.37092 0.37394 0.38003 0.39023 0.39312 Eigenvalues --- 0.40863 0.41982 0.42731 0.42794 0.43425 Eigenvalues --- 0.44660 0.45283 0.46225 0.46518 0.46748 Eigenvalues --- 0.47327 0.47932 0.48701 0.49444 0.49633 Eigenvalues --- 0.50433 0.50712 0.52695 0.52982 0.58216 Eigenvalues --- 0.59651 0.66104 1.23426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-1.82393954D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.65324 0.01191 0.29645 0.00964 0.02876 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65316 0.00000 0.00000 -0.00001 -0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00000 -0.00001 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 0.00000 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 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-0.02269 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13281 0.00000 0.00001 0.00000 0.00000 -3.13281 D108 -0.00193 0.00000 0.00001 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00093 0.00000 0.00001 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00062 D118 3.14119 0.00000 0.00000 0.00000 -0.00001 3.14118 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00001 0.00000 0.00082 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00001 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.999440D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992564 7.929278 6.676439 2 9 0 -2.010220 10.812044 2.836339 3 9 0 2.406620 9.473011 -0.004666 4 8 0 1.072764 8.393418 4.466317 5 7 0 1.119674 11.166061 5.085619 6 7 0 2.148994 10.902449 5.922065 7 7 0 2.709431 12.540055 4.466598 8 7 0 -0.511088 7.358970 6.486017 9 7 0 3.787750 4.282262 11.980700 10 6 0 3.073314 11.750914 5.512039 11 6 0 1.474228 12.137608 4.226527 12 6 0 -0.104107 10.395692 5.143554 13 6 0 -0.064841 9.168879 4.191192 14 6 0 -1.365202 8.318844 4.371058 15 6 0 -1.373246 7.103133 3.433108 16 6 0 -1.498674 7.859560 5.799546 17 6 0 -2.208911 7.238198 8.040454 18 6 0 -0.890672 7.009096 7.765409 19 6 0 2.996801 4.745313 11.270044 20 6 0 0.109859 6.431290 8.681857 21 6 0 -0.108035 6.401648 10.064628 22 6 0 0.832827 5.846574 10.917011 23 6 0 2.017083 5.317933 10.390762 24 6 0 2.250648 5.350195 9.011738 25 6 0 1.300413 5.904091 8.168141 26 6 0 0.060051 9.652963 2.749174 27 6 0 1.185047 9.327092 1.993795 28 6 0 1.309008 9.802152 0.698351 29 6 0 0.347645 10.602822 0.104264 30 6 0 -0.780358 10.934221 0.846546 31 6 0 -0.902607 10.458335 2.140678 32 1 0 4.042157 11.806850 5.987739 33 1 0 0.810170 12.515889 3.462723 34 1 0 0.910081 7.951522 5.318851 35 1 0 -2.220230 8.956005 4.134768 36 1 0 -2.757167 7.025097 8.945926 37 1 0 -1.010812 6.829988 10.485972 38 1 0 0.658640 5.829041 11.986658 39 1 0 3.169301 4.941115 8.607081 40 1 0 1.475251 5.925620 7.098987 41 1 0 1.959314 8.707866 2.426226 42 1 0 0.479450 10.957094 -0.910802 43 1 0 -1.564432 11.557473 0.433567 44 1 0 -0.944015 11.046230 4.897737 45 1 0 -0.211465 10.060719 6.175612 46 1 0 -0.493068 6.482663 3.614054 47 1 0 -2.269018 6.500628 3.600166 48 1 0 -1.365155 7.425108 2.389391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901195 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650479 4.243980 4.788986 0.000000 5 N 5.469732 3.870507 5.516670 2.841352 0.000000 6 N 5.987023 5.179666 6.102115 3.093980 1.352270 7 N 7.658682 5.283831 5.430530 4.457945 2.190519 8 N 2.553279 5.243211 7.423689 2.767283 4.372006 9 N 9.349255 12.644123 13.133941 8.985472 10.101855 10 C 7.263305 5.820925 6.005611 4.045802 2.083410 11 C 6.607901 3.978834 5.086495 3.773279 1.344490 12 C 4.095866 3.021566 5.801661 2.419251 1.447226 13 C 4.035421 2.884462 4.879123 1.403986 2.488335 14 C 2.848657 2.997909 5.891155 2.440965 3.846017 15 C 3.718051 3.810234 5.632228 2.952172 5.045078 16 C 1.733640 4.214195 7.179375 2.945301 4.277661 17 C 1.718209 6.316223 9.540518 4.987823 5.936214 18 C 2.539792 6.325467 8.793014 4.081108 5.338832 19 C 8.192151 11.532687 12.240038 7.956211 9.110254 20 C 3.986314 7.606301 9.485930 4.748464 6.030813 21 C 4.704677 8.678598 10.823467 6.058260 6.999816 22 C 6.078958 9.901316 11.615115 6.939412 7.898376 23 C 6.761056 10.172204 11.201845 6.741617 7.946728 24 C 6.292580 9.280213 9.915518 5.595487 7.107588 25 C 4.975561 7.967208 8.986415 4.466774 6.101060 26 C 5.264309 2.374255 3.622487 2.358096 2.978462 27 C 6.429111 3.622802 2.346781 2.645320 3.597979 28 C 7.599257 4.075309 1.344366 4.029629 4.598283 29 C 7.842087 3.614904 2.351110 4.943154 5.072195 30 C 6.921791 2.342384 3.607842 4.795048 4.651194 31 C 5.597962 1.354939 4.065015 3.684368 3.641863 32 H 8.062083 6.895813 6.635564 4.773211 3.124955 33 H 6.769472 3.354108 4.881654 4.250991 2.133452 34 H 4.132091 4.782636 5.735364 0.973937 3.229796 35 H 2.847940 2.274841 6.229764 3.357118 4.116239 36 H 2.454288 7.226753 10.619326 6.050419 6.861447 37 H 4.432643 8.681733 11.345392 6.559105 7.245986 38 H 6.777958 10.755532 12.654083 7.956322 8.736170 39 H 7.115130 9.726084 9.761248 5.784444 7.439867 40 H 4.914729 7.361781 7.994581 3.630837 5.625149 41 H 6.572032 4.511425 2.587425 2.246512 3.717538 42 H 8.876304 4.501173 2.595683 5.986473 6.034121 43 H 7.360489 2.554937 4.506250 5.764470 5.385091 44 H 4.132279 2.332595 6.142909 3.360198 2.075685 45 H 3.539546 3.866620 6.737626 2.711241 2.044944 46 H 4.209320 4.652970 5.517745 2.613268 5.167268 47 H 3.468142 4.386196 6.609953 3.937052 5.954499 48 H 4.613179 3.476665 4.914438 3.345847 5.238200 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466578 6.425997 0.000000 9 N 9.122469 11.216758 7.624807 0.000000 10 C 1.319993 1.359450 5.752020 9.906299 0.000000 11 C 2.203583 1.321106 5.646429 11.277680 2.087858 12 C 2.437078 3.601744 3.345074 9.963290 3.473962 13 C 3.301856 4.374615 2.956539 9.969850 4.273120 14 C 4.629277 5.867740 2.474655 10.037607 5.725501 15 C 5.747685 6.877242 3.182612 10.375670 6.759860 16 C 4.751807 6.433656 1.302750 8.885382 6.010688 17 C 6.075001 8.066735 2.305095 7.760350 7.393198 18 C 5.272161 7.377968 1.379616 6.862356 6.578427 19 C 8.199388 10.350240 6.482546 1.159762 9.068567 20 C 5.636114 7.864044 2.463307 5.387724 6.864998 21 C 6.520139 8.772462 3.726308 4.831177 7.711140 22 C 7.227976 9.483256 4.871053 3.508572 8.312323 23 C 7.153563 9.366649 5.079815 2.595338 8.142530 24 C 6.354835 8.518384 4.247544 3.509686 7.341244 25 C 5.545135 7.728051 2.868405 4.832472 6.662086 26 C 3.999017 4.278324 4.421831 11.311995 4.595060 27 C 4.340766 4.331470 5.189454 11.487500 4.671029 28 C 5.404019 4.863843 6.540563 12.802529 5.484710 29 C 6.097659 5.325491 7.210185 13.886452 6.163718 30 C 5.860291 5.278456 6.682706 13.750839 6.106112 31 C 4.879385 4.773916 5.351758 12.528741 5.370734 32 H 2.099124 2.151191 6.384666 9.622875 1.080776 33 H 3.231719 2.148381 6.122078 12.215340 3.147492 34 H 3.256799 5.001862 1.932127 8.131708 4.376331 35 H 5.106192 6.103858 3.316634 10.931530 6.142475 36 H 6.946079 8.964532 3.347760 7.718091 8.253450 37 H 6.884661 9.092741 4.065611 5.634831 8.101581 38 H 8.046111 10.285658 5.828036 3.490543 9.100545 39 H 6.617237 8.665966 4.887761 3.492545 7.480766 40 H 5.158284 7.225194 2.525028 5.646185 6.245499 41 H 4.131956 4.405844 4.940071 10.687241 4.474749 42 H 7.034091 6.032827 8.284961 14.889226 6.972171 43 H 6.658994 5.957911 7.441042 14.659837 6.880188 44 H 3.261384 3.970523 4.038062 10.877005 4.124667 45 H 2.518841 4.195172 2.735977 9.115006 3.753246 46 H 5.642864 6.904696 3.002734 9.652354 6.638968 47 H 6.654778 7.874664 3.486431 10.575393 7.730541 48 H 6.076259 6.861466 4.185229 11.332392 6.939995 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344150 1.553578 0.000000 14 C 4.760905 2.549589 1.563921 0.000000 15 C 5.838113 3.921388 2.560062 1.535503 0.000000 16 C 5.441897 2.967677 2.521308 1.506431 2.487558 17 C 7.219126 4.774096 4.810549 3.917156 4.684466 18 C 6.664690 4.354520 4.256957 3.669092 4.360110 19 C 10.323536 8.892485 8.891103 8.910286 9.277618 20 C 7.367058 5.318068 5.262222 4.931698 5.495484 21 C 8.335960 6.337931 6.492817 6.137821 6.787481 22 C 9.206035 7.409799 7.555141 7.334367 7.902816 23 C 9.208717 7.603701 7.589391 7.528755 7.942935 24 C 8.340866 6.779731 6.571263 6.589625 6.879427 25 C 7.377213 5.594218 5.323427 5.230140 5.568365 26 C 3.218064 2.512300 1.526221 2.538055 3.003953 27 C 3.601072 3.567185 2.532944 3.629286 3.682727 28 C 4.234345 4.702022 3.806368 4.779161 4.685945 29 C 4.540684 5.063737 4.350784 5.133803 5.127425 30 C 4.237401 4.383105 3.849034 4.427689 4.660371 31 C 3.580512 3.107859 2.563037 3.125062 3.626190 32 H 3.131378 4.460440 5.201337 6.634710 7.614308 33 H 1.080494 2.855929 3.535362 4.813782 5.836617 34 H 4.362883 2.652031 1.924589 2.492017 3.080483 35 H 4.876479 2.751059 2.166611 1.092191 2.154726 36 H 8.143415 5.732161 5.869576 4.953864 5.684408 37 H 8.574784 6.486740 6.781558 6.303527 7.067451 38 H 10.034084 8.262212 8.511594 8.263922 8.883417 39 H 8.593721 7.243178 6.916193 7.065031 7.216582 40 H 6.843963 5.128316 4.620160 4.608393 4.789482 41 H 3.903784 3.806617 2.724856 3.871191 3.833397 42 H 5.364265 6.108268 5.433628 6.185560 6.095494 43 H 4.894544 5.066188 4.698287 5.102180 5.373540 44 H 2.736700 1.090445 2.190114 2.809523 4.228166 45 H 3.309677 1.090356 2.180550 2.760734 4.197425 46 H 6.018620 4.219296 2.780688 2.169155 1.091988 47 H 6.795570 4.715973 3.511021 2.171881 1.092396 48 H 5.800416 4.242643 2.824542 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613937 5.702598 0.000000 20 C 3.596533 2.537556 1.474720 4.227962 0.000000 21 C 4.717023 3.034926 2.503582 3.719742 1.400147 22 C 5.972977 4.411730 3.775513 2.453608 2.420845 23 C 6.316619 5.202921 4.267030 1.435576 2.792386 24 C 5.538277 4.939192 3.764729 2.454092 2.420860 25 C 4.155597 3.756527 2.486781 3.720524 1.399736 26 C 3.866611 6.243150 5.749480 10.262297 6.751176 27 C 4.882597 7.241859 6.556924 10.503521 7.366945 28 C 6.138317 8.535578 7.910946 11.839804 8.748545 29 C 6.585638 8.991095 8.552277 12.884218 9.541139 30 C 5.873818 8.213019 7.955467 12.697198 9.080803 31 C 4.527278 6.847121 6.598105 11.453791 7.747851 32 H 6.805683 8.010123 7.107135 8.880361 7.184558 33 H 5.698500 7.610814 7.192409 11.230203 8.046871 34 H 2.457972 4.200484 3.180649 7.074664 3.776409 35 H 2.119981 4.266776 4.328942 9.790787 5.699081 36 H 3.489963 1.079758 2.208547 6.611133 2.939758 37 H 4.822926 2.753658 2.729098 4.584932 2.160948 38 H 6.859837 5.077509 4.648854 2.674883 3.403759 39 H 6.179771 5.875612 4.633394 2.675717 3.403880 40 H 3.777949 4.022719 2.686192 4.594122 2.150692 41 H 4.904752 7.145179 6.286105 9.746349 6.909139 42 H 7.650912 10.058949 9.630190 13.903103 10.613133 43 H 6.517101 8.771329 8.654339 13.588215 9.854709 44 H 3.357942 5.096836 4.952256 9.789682 6.060353 45 H 2.577486 3.928619 3.507304 8.031174 4.422360 46 H 2.771906 4.807075 4.203447 8.591376 5.103801 47 H 2.697665 4.501531 4.416744 9.467682 5.611367 48 H 3.440310 5.716763 5.412926 10.250558 6.538996 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007194 9.044298 9.000906 7.907732 6.705053 27 C 8.681511 9.584459 9.342093 8.136507 7.060651 28 C 10.064719 10.967878 10.702916 9.477289 8.425717 29 C 10.819721 11.822554 11.684568 10.514495 9.381469 30 C 10.294138 11.397403 11.421928 10.345951 9.123463 31 C 8.937395 10.064993 10.149493 9.124011 7.869227 32 H 7.941116 8.373912 8.098986 7.351358 6.863955 33 H 9.045009 10.002334 10.063048 9.176803 8.130016 34 H 5.095200 5.981318 5.821127 4.711840 3.530267 35 H 6.793331 8.061547 8.386170 7.534949 6.162565 36 H 2.942462 4.261707 5.272136 5.280894 4.280836 37 H 1.084442 2.133519 3.385782 3.873019 3.401674 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242436 9.030470 8.656143 7.397824 6.423775 42 H 11.897785 12.889509 12.723592 11.533918 10.422764 43 H 11.020932 12.176363 12.284333 11.254783 9.999584 44 H 6.997697 8.150168 8.470821 7.718529 6.494197 45 H 5.340781 6.428874 6.725172 6.024504 4.851134 46 H 6.462563 7.449550 7.319920 6.159989 4.928593 47 H 6.816811 7.974048 8.116749 7.143948 5.827785 48 H 7.844557 8.946686 8.938772 7.825265 6.543140 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393948 1.384266 32 H 5.566391 5.501261 6.282240 7.050843 7.102816 33 H 3.044368 3.530822 3.905759 3.892685 3.446133 34 H 3.196981 3.608850 4.993295 5.876874 5.635210 35 H 2.757771 4.039478 4.998044 5.054795 4.098655 36 H 7.296720 8.316993 9.605640 10.030702 9.208094 37 H 8.305057 9.120000 10.488701 11.129221 10.479331 38 H 10.015577 10.600509 11.984760 12.809254 12.338383 39 H 8.135356 8.179830 9.467755 10.597857 10.570858 40 H 5.900571 6.141435 7.484870 8.489633 8.322672 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750575 3.990140 4.925310 4.984213 4.056042 45 H 3.461280 4.469457 5.690262 6.121090 5.430064 46 H 3.332380 3.678599 4.771563 5.477330 5.249572 47 H 4.010731 4.743405 5.667704 5.991349 5.427272 48 H 2.669080 3.205864 3.957411 4.272395 3.877658 31 32 33 34 35 31 C 0.000000 32 H 6.408515 0.000000 33 H 2.985788 4.162234 0.000000 34 H 4.435170 5.012072 4.928350 0.000000 35 H 2.823034 7.125891 4.723107 3.494265 0.000000 36 H 7.844611 8.823086 8.540504 5.240481 5.211905 37 H 9.100579 8.398557 9.217998 5.625550 6.805912 38 H 10.991414 9.119727 10.834868 7.001985 8.928493 39 H 9.425206 7.400077 9.455534 4.997908 8.072668 40 H 7.126327 6.512507 7.556215 2.755464 5.623736 41 H 3.366938 5.160069 4.110462 3.168631 4.522088 42 H 3.386794 7.810559 4.654775 6.930186 6.062211 43 H 2.135496 7.895876 3.966495 6.556836 4.571279 44 H 2.819345 5.160287 2.701171 3.632110 2.565129 45 H 4.112963 4.601910 3.798863 2.537837 3.069296 46 H 4.259639 7.385772 6.174232 2.651926 3.061315 47 H 4.434031 8.584138 6.758968 3.894309 2.513375 48 H 3.078356 7.834972 5.639160 3.746404 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726980 2.457849 0.000000 39 H 6.291329 4.956956 4.302717 0.000000 40 H 4.746935 4.297681 4.956361 2.472530 0.000000 41 H 8.220912 8.792473 10.068825 7.338627 5.459844 42 H 11.094656 12.212303 13.880688 11.576588 9.511260 43 H 9.717268 11.122340 13.085522 11.532162 9.240414 44 H 5.987059 7.000681 8.946528 8.243241 6.076100 45 H 4.834278 5.445713 7.241025 6.599391 4.560337 46 H 5.818010 6.900141 8.476683 6.381194 4.040957 47 H 5.393562 7.007559 8.908168 7.554906 5.156736 48 H 6.714600 8.126152 9.937339 8.086481 5.700584 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472765 5.981080 4.535978 0.000000 45 H 4.538765 7.176218 6.086203 1.772237 0.000000 46 H 3.518045 6.437441 6.084161 4.762073 4.409463 47 H 4.912110 6.911078 6.007950 4.909360 4.851875 48 H 3.563554 5.173854 4.576177 4.425119 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729780 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5060733806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4636189114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000007 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000397 0.000001718 0.000000831 2 9 0.000000490 0.000001822 0.000001027 3 9 -0.000001328 -0.000000109 -0.000000438 4 8 -0.000000484 -0.000000195 0.000000063 5 7 0.000001401 -0.000000346 -0.000000060 6 7 0.000001812 -0.000001652 0.000000698 7 7 0.000001412 -0.000001391 0.000000310 8 7 -0.000001200 0.000000768 -0.000000294 9 7 -0.000000675 -0.000002976 -0.000002292 10 6 0.000001858 -0.000001167 -0.000001173 11 6 0.000002049 0.000000365 0.000000221 12 6 0.000000801 -0.000000094 0.000000264 13 6 -0.000000531 0.000000142 0.000000334 14 6 -0.000000434 0.000001353 0.000001052 15 6 -0.000001250 0.000001267 0.000000234 16 6 0.000000251 0.000000172 0.000000702 17 6 -0.000000106 0.000000954 0.000000694 18 6 0.000000116 -0.000000009 -0.000000149 19 6 0.000000746 -0.000002469 -0.000001019 20 6 -0.000000167 -0.000000378 -0.000000370 21 6 0.000000514 -0.000000831 0.000000404 22 6 0.000000348 -0.000001107 -0.000000878 23 6 -0.000000356 -0.000001670 -0.000001416 24 6 -0.000000721 -0.000001676 -0.000001108 25 6 -0.000000030 -0.000001218 -0.000000709 26 6 -0.000000488 0.000000395 0.000000179 27 6 -0.000000727 -0.000000019 -0.000000088 28 6 -0.000000782 0.000000230 -0.000000189 29 6 -0.000000601 0.000001039 0.000000361 30 6 -0.000000305 0.000001485 0.000001011 31 6 -0.000000128 0.000001292 0.000000669 32 1 0.000001786 -0.000002127 -0.000000574 33 1 0.000001245 0.000000197 0.000000529 34 1 -0.000000186 -0.000000130 -0.000000564 35 1 -0.000000176 0.000001664 0.000000823 36 1 0.000000343 0.000001190 0.000000963 37 1 0.000000605 -0.000000082 0.000000245 38 1 0.000000708 -0.000001312 -0.000000482 39 1 -0.000000847 -0.000002049 -0.000001614 40 1 -0.000000856 -0.000000889 -0.000000910 41 1 -0.000000940 -0.000000311 -0.000000634 42 1 -0.000000787 0.000001052 0.000000321 43 1 -0.000000031 0.000001906 0.000001138 44 1 0.000001222 0.000000873 0.000000905 45 1 0.000001173 0.000000262 0.000000278 46 1 -0.000001767 0.000000844 -0.000000089 47 1 -0.000001760 0.000001716 0.000000538 48 1 -0.000001614 0.000001501 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002976 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000992 RMS 0.000000194 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= -3.44D-10 DEPred=-2.00D-10 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00075 0.00126 0.00254 Eigenvalues --- 0.00319 0.00461 0.00468 0.00683 0.00925 Eigenvalues --- 0.00979 0.01068 0.01263 0.01616 0.01660 Eigenvalues --- 0.01821 0.01870 0.01942 0.02044 0.02070 Eigenvalues --- 0.02085 0.02131 0.02153 0.02193 0.02221 Eigenvalues --- 0.02255 0.02279 0.02325 0.02482 0.02546 Eigenvalues --- 0.02794 0.02834 0.02998 0.03249 0.03698 Eigenvalues --- 0.03752 0.04135 0.04272 0.04369 0.04732 Eigenvalues --- 0.04888 0.05203 0.05423 0.05534 0.06044 Eigenvalues --- 0.06792 0.07435 0.07957 0.08232 0.09826 Eigenvalues --- 0.10677 0.11098 0.11752 0.12614 0.13144 Eigenvalues --- 0.13350 0.13711 0.13857 0.14127 0.14618 Eigenvalues --- 0.15272 0.15631 0.15807 0.15887 0.15895 Eigenvalues --- 0.16412 0.16820 0.17044 0.17924 0.18249 Eigenvalues --- 0.19010 0.19832 0.20837 0.21028 0.21423 Eigenvalues --- 0.21678 0.22068 0.22247 0.22412 0.22834 Eigenvalues --- 0.23670 0.23868 0.24709 0.25100 0.25229 Eigenvalues --- 0.25974 0.26569 0.27251 0.27428 0.28641 Eigenvalues --- 0.29520 0.29854 0.31475 0.31885 0.32974 Eigenvalues --- 0.33558 0.33974 0.34187 0.34314 0.34559 Eigenvalues --- 0.34671 0.35051 0.35265 0.35387 0.35481 Eigenvalues --- 0.35560 0.35580 0.35797 0.35915 0.36085 Eigenvalues --- 0.36282 0.37619 0.38024 0.38332 0.38571 Eigenvalues --- 0.39464 0.40509 0.41590 0.42722 0.43082 Eigenvalues --- 0.43701 0.44538 0.45473 0.46054 0.46455 Eigenvalues --- 0.47323 0.47686 0.47718 0.48518 0.49261 Eigenvalues --- 0.50501 0.50894 0.53272 0.55711 0.58337 Eigenvalues --- 0.62370 0.76485 1.11802 Eigenvalue 1 is 4.10D-09 Eigenvector: D60 D54 D61 D62 D57 1 -0.25008 -0.22751 -0.22452 -0.21835 -0.21059 A84 D55 D56 D58 D76 1 -0.20929 -0.20195 -0.19578 -0.18503 0.18117 Eigenvalue 2 is 4.86D-06 Eigenvector: D19 D13 D12 D17 D37 1 -0.25681 0.22473 0.21995 -0.20512 -0.19479 D18 D31 D38 D65 D32 1 -0.19397 -0.18932 -0.17367 0.17209 -0.16820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-2.29103781D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.05546 0.17142 -0.01665 -0.21089 0.00066 Iteration 1 RMS(Cart)= 0.00022859 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 3.27611 0.00000 0.00000 0.00001 0.00001 3.27612 R2 3.24694 0.00000 0.00000 0.00002 0.00001 3.24696 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56048 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00002 0.00002 2.65317 R6 1.84047 0.00000 0.00000 -0.00002 -0.00002 1.84045 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73486 0.00000 0.00000 -0.00004 -0.00004 2.73482 R10 2.49443 0.00000 0.00000 -0.00001 -0.00001 2.49441 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46184 0.00000 0.00000 -0.00003 -0.00003 2.46181 R14 2.60710 0.00000 0.00000 0.00001 0.00001 2.60711 R15 2.19163 0.00000 0.00000 -0.00002 -0.00002 2.19161 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00002 0.00002 2.04186 R18 2.93584 0.00000 0.00000 -0.00007 -0.00007 2.93577 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R20 2.06047 0.00000 0.00000 -0.00002 -0.00002 2.06045 R21 2.95538 0.00000 0.00000 0.00005 0.00005 2.95543 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 -0.00003 -0.00003 2.84671 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06396 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06355 R27 2.06433 0.00000 0.00000 -0.00002 -0.00002 2.06431 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04046 R31 2.78682 0.00000 0.00000 -0.00003 -0.00003 2.78679 R32 2.71285 0.00000 0.00000 0.00009 0.00009 2.71294 R33 2.64589 0.00000 0.00000 -0.00002 -0.00002 2.64587 R34 2.64512 0.00000 0.00000 -0.00002 -0.00002 2.64510 R35 2.61840 0.00000 0.00000 0.00003 0.00003 2.61843 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00003 0.00003 2.64488 R38 2.04823 0.00000 0.00000 0.00001 0.00001 2.04824 R39 2.64379 0.00000 0.00000 0.00006 0.00006 2.64385 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00001 0.00002 2.04844 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00001 0.00001 2.63590 R45 2.61795 0.00000 0.00000 -0.00002 -0.00002 2.61793 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 0.00004 0.00004 2.61593 R51 2.04734 0.00000 0.00000 0.00001 0.00001 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00003 0.00003 2.25654 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 -0.00004 -0.00004 1.78558 A8 1.95793 0.00000 0.00000 0.00003 0.00003 1.95796 A9 2.00928 0.00000 0.00000 0.00003 0.00003 2.00931 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 -0.00003 -0.00003 2.15120 A12 1.92898 0.00000 0.00000 0.00003 0.00003 1.92901 A13 2.14433 0.00000 0.00000 -0.00001 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 -0.00005 -0.00005 1.90147 A17 1.85947 0.00000 0.00000 -0.00005 -0.00005 1.85942 A18 1.93091 0.00000 0.00000 0.00004 0.00004 1.93094 A19 1.91785 0.00000 0.00000 0.00010 0.00010 1.91795 A20 1.89739 0.00000 0.00000 -0.00003 -0.00003 1.89735 A21 1.91400 0.00000 0.00000 0.00006 0.00006 1.91406 A22 1.92941 0.00000 0.00000 0.00000 -0.00001 1.92940 A23 1.86924 0.00000 0.00000 -0.00003 -0.00003 1.86920 A24 1.91526 0.00000 0.00000 0.00006 0.00007 1.91533 A25 1.90794 0.00000 0.00000 -0.00006 -0.00006 1.90788 A26 1.92741 0.00000 0.00000 -0.00002 -0.00002 1.92738 A27 1.94382 0.00000 0.00000 -0.00010 -0.00010 1.94372 A28 1.92670 0.00000 0.00000 0.00000 0.00000 1.92670 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91494 0.00000 0.00000 0.00004 0.00004 1.91497 A31 1.90247 0.00000 0.00000 0.00002 0.00002 1.90249 A32 1.88983 0.00000 0.00000 0.00003 0.00003 1.88987 A33 1.92242 0.00000 0.00000 -0.00005 -0.00005 1.92237 A34 1.92576 0.00000 0.00000 0.00004 0.00004 1.92580 A35 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92864 A36 1.89887 0.00000 0.00000 0.00004 0.00004 1.89891 A37 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 -0.00001 -0.00001 1.98466 A40 2.14567 0.00000 0.00000 0.00001 0.00001 2.14568 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00001 0.00001 1.92599 A43 2.11008 0.00000 0.00000 0.00004 0.00004 2.11011 A44 2.24691 0.00000 0.00000 -0.00005 -0.00005 2.24686 A45 1.99294 0.00000 0.00000 -0.00003 -0.00003 1.99291 A46 2.08173 0.00000 0.00000 0.00001 0.00001 2.08174 A47 2.20847 0.00000 0.00000 0.00002 0.00002 2.20849 A48 2.11348 0.00000 0.00000 0.00002 0.00002 2.11350 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00001 0.00001 2.10640 A52 2.10007 0.00000 0.00000 0.00002 0.00002 2.10009 A53 2.07658 0.00000 0.00000 -0.00004 -0.00004 2.07654 A54 2.08813 0.00000 0.00000 -0.00002 -0.00002 2.08811 A55 2.09954 0.00000 0.00000 0.00004 0.00004 2.09958 A56 2.09548 0.00000 0.00000 -0.00002 -0.00002 2.09545 A57 2.09188 0.00000 0.00000 0.00005 0.00005 2.09192 A58 2.09324 0.00000 0.00000 -0.00004 -0.00004 2.09320 A59 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09806 A60 2.08823 0.00000 0.00000 -0.00001 -0.00001 2.08822 A61 2.09526 0.00000 0.00000 -0.00003 -0.00003 2.09523 A62 2.09969 0.00000 0.00000 0.00004 0.00004 2.09972 A63 2.10624 0.00000 0.00000 0.00002 0.00002 2.10626 A64 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A66 2.09900 0.00000 0.00000 0.00001 0.00001 2.09901 A67 2.13985 0.00000 0.00000 -0.00004 -0.00004 2.13982 A68 2.04390 0.00000 0.00000 0.00003 0.00003 2.04393 A69 2.09309 0.00000 0.00000 -0.00002 -0.00002 2.09307 A70 2.08862 0.00000 0.00000 -0.00003 -0.00003 2.08859 A71 2.10147 0.00000 0.00000 0.00005 0.00005 2.10151 A72 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 A73 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07594 A74 2.13795 0.00000 0.00000 0.00002 0.00002 2.13797 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10201 A77 2.11889 0.00000 0.00000 0.00001 0.00001 2.11890 A78 2.08152 0.00000 0.00000 -0.00001 -0.00001 2.08151 A79 2.11853 0.00000 0.00000 0.00004 0.00004 2.11857 A80 2.08314 0.00000 0.00000 -0.00003 -0.00003 2.08310 A81 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08394 A82 2.05154 0.00000 0.00000 0.00003 0.00003 2.05158 A83 2.14765 0.00000 0.00000 -0.00002 -0.00002 2.14763 A84 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 A85 3.14224 0.00000 0.00001 -0.00009 -0.00008 3.14216 D1 0.00012 0.00000 0.00000 0.00004 0.00004 0.00016 D2 3.12788 0.00000 0.00000 0.00014 0.00014 3.12802 D3 0.00813 0.00000 0.00000 -0.00003 -0.00003 0.00810 D4 -3.11270 0.00000 0.00000 0.00003 0.00004 -3.11267 D5 1.25632 0.00000 -0.00001 0.00002 0.00001 1.25634 D6 -0.85771 0.00000 -0.00001 -0.00009 -0.00010 -0.85781 D7 -2.95831 0.00000 -0.00001 -0.00004 -0.00005 -2.95836 D8 0.00531 0.00000 0.00000 -0.00014 -0.00013 0.00518 D9 3.08616 0.00000 0.00000 0.00015 0.00016 3.08632 D10 -0.00646 0.00000 0.00000 0.00010 0.00010 -0.00636 D11 -3.14112 0.00000 0.00000 0.00008 0.00007 -3.14105 D12 -3.08078 0.00000 0.00000 -0.00023 -0.00022 -3.08100 D13 0.06775 0.00000 0.00000 -0.00024 -0.00025 0.06750 D14 -1.58731 0.00000 0.00001 -0.00007 -0.00006 -1.58736 D15 2.55412 0.00000 0.00001 -0.00008 -0.00006 2.55406 D16 0.51005 0.00000 0.00001 0.00002 0.00003 0.51008 D17 1.48033 0.00000 0.00001 0.00029 0.00030 1.48062 D18 -0.66143 0.00000 0.00001 0.00028 0.00029 -0.66114 D19 -2.70550 0.00000 0.00001 0.00037 0.00038 -2.70512 D20 -0.00264 0.00000 -0.00001 0.00014 0.00013 -0.00251 D21 3.13202 0.00000 0.00000 -0.00004 -0.00005 3.13198 D22 -0.00105 0.00000 0.00001 -0.00009 -0.00008 -0.00113 D23 -3.13559 0.00000 0.00000 0.00010 0.00011 -3.13548 D24 0.00445 0.00000 0.00000 -0.00001 -0.00001 0.00444 D25 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D26 -0.00836 0.00000 0.00000 -0.00004 -0.00004 -0.00840 D27 -3.13605 0.00000 0.00000 -0.00014 -0.00014 -3.13619 D28 0.01504 0.00000 0.00000 0.00002 0.00001 0.01505 D29 -3.13661 0.00000 0.00000 0.00007 0.00007 -3.13655 D30 0.94802 0.00000 0.00000 0.00013 0.00013 0.94816 D31 3.07057 0.00000 0.00000 0.00021 0.00020 3.07077 D32 -1.09641 0.00000 0.00000 0.00018 0.00018 -1.09624 D33 3.07301 0.00000 -0.00001 0.00009 0.00009 3.07310 D34 -1.08763 0.00000 -0.00001 0.00016 0.00016 -1.08747 D35 1.02858 0.00000 0.00000 0.00013 0.00013 1.02871 D36 -1.11494 0.00000 -0.00001 0.00014 0.00013 -1.11481 D37 1.00760 0.00000 -0.00001 0.00021 0.00020 1.00781 D38 3.12381 0.00000 0.00000 0.00018 0.00018 3.12399 D39 -1.04021 0.00000 0.00001 0.00002 0.00003 -1.04019 D40 1.09155 0.00000 0.00001 0.00000 0.00001 1.09156 D41 -3.12861 0.00000 0.00001 0.00004 0.00005 -3.12855 D42 3.12968 0.00000 0.00001 -0.00009 -0.00008 3.12960 D43 -1.02174 0.00000 0.00000 -0.00011 -0.00011 -1.02184 D44 1.04129 0.00000 0.00000 -0.00007 -0.00006 1.04123 D45 1.02523 0.00000 0.00001 -0.00004 -0.00003 1.02520 D46 -3.12619 0.00000 0.00000 -0.00006 -0.00006 -3.12625 D47 -1.06316 0.00000 0.00000 -0.00001 -0.00001 -1.06317 D48 -0.02972 0.00000 -0.00001 -0.00006 -0.00007 -0.02979 D49 -3.13887 0.00000 -0.00001 -0.00013 -0.00014 -3.13901 D50 2.04277 0.00000 -0.00001 -0.00005 -0.00005 2.04271 D51 -1.06638 0.00000 -0.00001 -0.00011 -0.00012 -1.06650 D52 -2.13159 0.00000 0.00000 -0.00002 -0.00003 -2.13162 D53 1.04244 0.00000 0.00000 -0.00009 -0.00009 1.04235 D54 1.00615 0.00000 -0.00002 -0.00021 -0.00024 1.00592 D55 3.10289 0.00000 -0.00002 -0.00017 -0.00020 3.10270 D56 -1.08932 0.00000 -0.00002 -0.00016 -0.00018 -1.08950 D57 -1.13239 0.00000 -0.00002 -0.00018 -0.00019 -1.13259 D58 0.96435 0.00000 -0.00002 -0.00014 -0.00015 0.96419 D59 3.05531 0.00000 -0.00002 -0.00012 -0.00014 3.05517 D60 3.08409 0.00000 -0.00002 -0.00025 -0.00027 3.08382 D61 -1.10235 0.00000 -0.00002 -0.00021 -0.00023 -1.10258 D62 0.98861 0.00000 -0.00002 -0.00019 -0.00021 0.98840 D63 2.36902 0.00000 0.00000 -0.00017 -0.00017 2.36885 D64 -0.78774 0.00000 0.00000 -0.00005 -0.00005 -0.78780 D65 -1.76549 0.00000 0.00000 -0.00027 -0.00027 -1.76576 D66 1.36093 0.00000 0.00000 -0.00015 -0.00015 1.36078 D67 0.30902 0.00000 0.00000 -0.00020 -0.00020 0.30882 D68 -2.84775 0.00000 0.00000 -0.00009 -0.00009 -2.84783 D69 -0.01464 0.00000 0.00000 0.00001 0.00002 -0.01462 D70 3.13787 0.00000 0.00000 -0.00004 -0.00004 3.13783 D71 3.10411 0.00000 0.00000 -0.00005 -0.00005 3.10406 D72 -0.02656 0.00000 -0.00001 -0.00011 -0.00011 -0.02667 D73 2.83221 0.00000 0.00000 -0.00006 -0.00005 2.83216 D74 -0.30738 0.00000 0.00001 -0.00009 -0.00009 -0.30746 D75 -0.32080 0.00000 0.00001 0.00000 0.00001 -0.32079 D76 2.82280 0.00000 0.00001 -0.00004 -0.00003 2.82277 D77 3.13209 0.00000 0.00001 0.00002 0.00002 3.13211 D78 -0.02835 0.00000 0.00001 0.00008 0.00009 -0.02827 D79 -0.01150 0.00000 0.00000 0.00005 0.00006 -0.01144 D80 3.11125 0.00000 0.00000 0.00012 0.00012 3.11137 D81 -3.13572 0.00000 0.00000 -0.00003 -0.00003 -3.13575 D82 -0.00035 0.00000 -0.00001 -0.00005 -0.00006 -0.00042 D83 0.00784 0.00000 0.00000 -0.00006 -0.00006 0.00777 D84 -3.13998 0.00000 -0.00001 -0.00009 -0.00009 -3.14008 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 -0.00007 -0.00007 -3.11579 D88 0.01613 0.00000 0.00000 -0.00006 -0.00006 0.01607 D89 3.13837 0.00000 0.00001 -0.00001 0.00000 3.13837 D90 0.00069 0.00000 0.00000 -0.00004 -0.00004 0.00065 D91 0.00649 0.00000 0.00000 -0.00002 -0.00001 0.00648 D92 -3.13119 0.00000 0.00000 -0.00005 -0.00005 -3.13123 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00006 0.00006 0.00266 D95 -0.00430 0.00000 0.00000 0.00003 0.00003 -0.00426 D96 3.14028 0.00000 0.00000 0.00009 0.00009 3.14037 D97 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D98 -3.13537 0.00000 0.00000 0.00005 0.00005 -3.13532 D99 3.13857 0.00000 0.00000 -0.00004 -0.00004 3.13853 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.10930 0.00000 0.00000 -0.00006 -0.00006 -3.10935 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00001 0.00160 D104 3.13758 0.00000 0.00000 0.00007 0.00007 3.13765 D105 -0.02269 0.00000 0.00000 -0.00001 -0.00001 -0.02270 D106 3.10819 0.00000 -0.00001 0.00003 0.00002 3.10821 D107 -3.13281 0.00000 0.00000 -0.00007 -0.00007 -3.13288 D108 -0.00193 0.00000 -0.00001 -0.00004 -0.00004 -0.00197 D109 3.13944 0.00000 0.00000 0.00002 0.00002 3.13946 D110 -0.00022 0.00000 0.00000 0.00002 0.00003 -0.00019 D111 0.00350 0.00000 0.00000 -0.00005 -0.00005 0.00345 D112 -3.13616 0.00000 0.00000 -0.00004 -0.00004 -3.13620 D113 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14059 D114 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D115 -0.00092 0.00000 -0.00001 -0.00002 -0.00002 -0.00095 D116 3.13995 0.00000 0.00000 -0.00002 -0.00003 3.13993 D117 0.00062 0.00000 0.00000 -0.00002 -0.00001 0.00061 D118 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D119 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D121 3.13189 0.00000 0.00000 0.00008 0.00007 3.13196 D122 0.00082 0.00000 0.00000 0.00004 0.00004 0.00087 D123 -0.00869 0.00000 0.00000 0.00005 0.00005 -0.00865 D124 -3.13976 0.00000 0.00000 0.00001 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001040 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-3.354047D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992586 7.929438 6.676510 2 9 0 -2.010229 10.811838 2.836404 3 9 0 2.406746 9.472930 -0.004496 4 8 0 1.072775 8.393333 4.466421 5 7 0 1.119686 11.166133 5.085431 6 7 0 2.149094 10.902678 5.921824 7 7 0 2.709154 12.540495 4.466414 8 7 0 -0.511211 7.358795 6.485995 9 7 0 3.787862 4.282166 11.980555 10 6 0 3.073249 11.751283 5.511737 11 6 0 1.473994 12.137846 4.226433 12 6 0 -0.104027 10.395714 5.143566 13 6 0 -0.064802 9.168861 4.191312 14 6 0 -1.365218 8.318845 4.371108 15 6 0 -1.373130 7.103205 3.433062 16 6 0 -1.498736 7.859498 5.799553 17 6 0 -2.208943 7.238343 8.040533 18 6 0 -0.890749 7.009034 7.765437 19 6 0 2.996856 4.745153 11.269940 20 6 0 0.109765 6.431205 8.681863 21 6 0 -0.108009 6.401719 10.064646 22 6 0 0.832872 5.846635 10.917025 23 6 0 2.017039 5.317812 10.390712 24 6 0 2.250452 5.349876 9.011627 25 6 0 1.300181 5.903780 8.168087 26 6 0 0.060146 9.652929 2.749301 27 6 0 1.185172 9.327065 1.993958 28 6 0 1.309119 9.802074 0.698503 29 6 0 0.347750 10.602701 0.104364 30 6 0 -0.780288 10.934100 0.846609 31 6 0 -0.902560 10.458230 2.140770 32 1 0 4.042095 11.807400 5.987407 33 1 0 0.809794 12.516098 3.462720 34 1 0 0.910086 7.951482 5.318966 35 1 0 -2.220231 8.956027 4.134784 36 1 0 -2.757157 7.025309 8.946053 37 1 0 -1.010726 6.830130 10.486046 38 1 0 0.658801 5.829209 11.986698 39 1 0 3.169000 4.940576 8.606931 40 1 0 1.474878 5.925112 7.098917 41 1 0 1.959412 8.707838 2.426445 42 1 0 0.479585 10.956939 -0.910705 43 1 0 -1.564399 11.557305 0.433621 44 1 0 -0.943958 11.046231 4.897800 45 1 0 -0.211243 10.060918 6.175685 46 1 0 -0.492806 6.482919 3.613911 47 1 0 -2.268776 6.500524 3.600102 48 1 0 -1.365144 7.425275 2.389373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900986 0.000000 3 F 8.727600 5.419692 0.000000 4 O 4.650468 4.243941 4.788957 0.000000 5 N 5.469780 3.870402 5.516414 2.841442 0.000000 6 N 5.987201 5.179579 6.101789 3.094102 1.352273 7 N 7.658734 5.283727 5.430510 4.458328 2.190540 8 N 2.553262 5.243097 7.423645 2.767302 4.372325 9 N 9.349329 12.643969 13.133657 8.985299 10.102024 10 C 7.263439 5.820800 6.005326 4.046036 2.083398 11 C 6.607868 3.978730 5.086508 3.773586 1.344485 12 C 4.095876 3.021550 5.801556 2.419280 1.447203 13 C 4.035380 2.884412 4.879120 1.403998 2.488283 14 C 2.848656 2.997727 5.891140 2.440993 3.846044 15 C 3.718232 3.809967 5.632039 2.952069 5.044981 16 C 1.733647 4.214046 7.179341 2.945317 4.277842 17 C 1.718216 6.316036 9.540464 4.987780 5.936322 18 C 2.539808 6.325340 8.792959 4.081081 5.339078 19 C 8.192233 11.532567 12.239813 7.956078 9.110483 20 C 3.986317 7.606162 9.485834 4.748399 6.031070 21 C 4.704697 8.678425 10.823306 6.058127 6.999961 22 C 6.078993 9.901156 11.614935 6.939273 7.898531 23 C 6.761082 10.172058 11.201662 6.741490 7.946955 24 C 6.292564 9.280076 9.915366 5.595396 7.107917 25 C 4.975534 7.967100 8.986347 4.466757 6.101450 26 C 5.264273 2.374260 3.622475 2.358072 2.978240 27 C 6.429099 3.622824 2.346771 2.645291 3.597731 28 C 7.599210 4.075330 1.344370 4.029592 4.598008 29 C 7.842020 3.614947 2.351106 4.943127 5.071920 30 C 6.921705 2.342433 3.607850 4.795037 4.650952 31 C 5.597851 1.354945 4.065032 3.684346 3.641653 32 H 8.062269 6.895694 6.635286 4.773480 3.124942 33 H 6.769342 3.353998 4.881876 4.251325 2.133455 34 H 4.132101 4.782572 5.735333 0.973927 3.229931 35 H 2.847945 2.274626 6.229747 3.357156 4.116229 36 H 2.454323 7.226583 10.619278 6.050369 6.861539 37 H 4.432698 8.681592 11.345263 6.558999 7.246117 38 H 6.778029 10.755379 12.653882 7.956172 8.736283 39 H 7.115122 9.726002 9.761145 5.784420 7.440310 40 H 4.914670 7.361730 7.994615 3.630956 5.625708 41 H 6.572004 4.511422 2.587460 2.246450 3.717332 42 H 8.876235 4.501228 2.595659 5.986437 6.033833 43 H 7.360353 2.554967 4.506280 5.764450 5.384855 44 H 4.132201 2.332644 6.142882 3.360233 2.075622 45 H 3.539760 3.866656 6.737525 2.711296 2.044878 46 H 4.209611 4.652594 5.517286 2.612949 5.167011 47 H 3.468426 4.386058 6.609753 3.936903 5.954476 48 H 4.613274 3.476318 4.914332 3.345851 5.238046 6 7 8 9 10 6 N 0.000000 7 N 2.261489 0.000000 8 N 4.467059 6.426467 0.000000 9 N 9.122771 11.217215 7.624819 0.000000 10 C 1.319987 1.359456 5.752520 9.906765 0.000000 11 C 2.203578 1.321112 5.646768 11.277948 2.087834 12 C 2.437058 3.601751 3.345264 9.963266 3.473931 13 C 3.301837 4.374749 2.956550 9.969710 4.273147 14 C 4.629396 5.867872 2.474625 10.037564 5.725614 15 C 5.747694 6.877280 3.182550 10.375631 6.759867 16 C 4.752111 6.433920 1.302733 8.885393 6.010979 17 C 6.075258 8.066896 2.305079 7.760439 7.393442 18 C 5.272572 7.378342 1.379622 6.862392 6.578858 19 C 8.199766 10.350753 6.482576 1.159750 9.069101 20 C 5.636554 7.864494 2.463305 5.387776 6.865506 21 C 6.520438 8.772752 3.726300 4.831254 7.711499 22 C 7.228280 9.483595 4.871059 3.508650 8.312719 23 C 7.153958 9.367149 5.079811 2.595376 8.143066 24 C 6.355373 8.519059 4.247512 3.509724 7.341951 25 C 5.545748 7.728750 2.868387 4.832504 6.662826 26 C 3.998810 4.278289 4.421808 11.311808 4.594880 27 C 4.340488 4.331477 5.189431 11.487259 4.670807 28 C 5.403700 4.863764 6.540510 12.802274 5.484413 29 C 6.097349 5.325294 7.210128 13.886232 6.163381 30 C 5.860041 5.278229 6.682655 13.750672 6.105813 31 C 4.879190 4.773775 5.351695 12.528575 5.370518 32 H 2.099114 2.151181 6.385239 9.623492 1.080775 33 H 3.231724 2.148387 6.122338 12.215565 3.147481 34 H 3.257013 5.002253 1.932180 8.131558 4.376634 35 H 5.106266 6.103870 3.316638 10.931526 6.142506 36 H 6.946311 8.964652 3.347741 7.718180 8.253665 37 H 6.884928 9.092951 4.065639 5.634902 8.101874 38 H 8.046350 10.285911 5.828061 3.490616 9.100859 39 H 6.617905 8.666840 4.887751 3.492539 7.481653 40 H 5.159096 7.226120 2.525009 5.646198 6.246455 41 H 4.131704 4.406001 4.940024 10.686946 4.474619 42 H 7.033751 6.032581 8.284894 14.888984 6.971788 43 H 6.658749 5.957629 7.440962 14.659673 6.879874 44 H 3.261319 3.970409 4.038170 10.876953 4.124556 45 H 2.518768 4.195072 2.736374 9.115005 3.753138 46 H 5.642727 6.904603 3.002726 9.652365 6.638837 47 H 6.654842 7.874741 3.486264 10.575252 7.730592 48 H 6.076217 6.861449 4.185204 11.332403 6.939945 11 12 13 14 15 11 C 0.000000 12 C 2.523155 0.000000 13 C 3.344249 1.553542 0.000000 14 C 4.760970 2.549643 1.563949 0.000000 15 C 5.838079 3.921359 2.560000 1.535503 0.000000 16 C 5.442067 2.967814 2.521316 1.506413 2.487576 17 C 7.219177 4.774105 4.810482 3.917146 4.684616 18 C 6.664930 4.354623 4.256925 3.669087 4.360164 19 C 10.323857 8.892512 8.891002 8.910266 9.277599 20 C 7.367343 5.318137 5.262156 4.931670 5.495495 21 C 8.336104 6.337905 6.492687 6.137778 6.787526 22 C 9.206215 7.409772 7.555013 7.334334 7.902854 23 C 9.209023 7.603719 7.589282 7.528711 7.942907 24 C 8.341314 6.779819 6.571186 6.589557 6.879309 25 C 7.377698 5.594371 5.323408 5.230099 5.568274 26 C 3.218027 2.512208 1.526215 2.538051 3.003815 27 C 3.601091 3.567083 2.532949 3.629303 3.682592 28 C 4.234301 4.701912 3.806354 4.779128 4.685740 29 C 4.540545 5.063645 4.350774 5.133747 5.127195 30 C 4.237217 4.383039 3.849030 4.427618 4.660146 31 C 3.580379 3.107789 2.563013 3.124969 3.625969 32 H 3.131353 4.460410 5.201389 6.634869 7.614381 33 H 1.080506 2.855931 3.535500 4.813812 5.836561 34 H 4.363172 2.652068 1.924584 2.492067 3.080468 35 H 4.876440 2.751119 2.166648 1.092198 2.154749 36 H 8.143432 5.732157 5.869510 4.953872 5.684599 37 H 8.574873 6.486724 6.781454 6.303524 7.067566 38 H 10.034200 8.262162 8.511458 8.263907 8.883496 39 H 8.594330 7.243351 6.916182 7.064986 7.216428 40 H 6.844650 5.128608 4.620248 4.608367 4.789316 41 H 3.903914 3.806501 2.724838 3.871200 3.833270 42 H 5.364100 6.108173 5.433613 6.185498 6.095254 43 H 4.894311 5.066120 4.698265 5.102068 5.373289 44 H 2.736576 1.090439 2.190104 2.809538 4.228132 45 H 3.309568 1.090345 2.180584 2.760974 4.197622 46 H 6.018446 4.219119 2.780444 2.169118 1.091985 47 H 6.795589 4.716029 3.510991 2.171902 1.092387 48 H 5.800330 4.242583 2.824530 2.173877 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226576 1.365978 0.000000 19 C 7.735285 6.614031 5.702646 0.000000 20 C 3.596527 2.537554 1.474703 4.228027 0.000000 21 C 4.717018 3.034946 2.503572 3.719829 1.400137 22 C 5.972984 4.411767 3.775519 2.453699 2.420858 23 C 6.316612 5.202951 4.267028 1.435626 2.792401 24 C 5.538235 4.939184 3.764697 2.454137 2.420860 25 C 4.155566 3.756498 2.486742 3.720566 1.399726 26 C 3.866594 6.243087 5.749436 10.262155 6.751094 27 C 4.882589 7.241812 6.556882 10.503331 7.366857 28 C 6.138270 8.535506 7.910882 11.839602 8.748442 29 C 6.585578 8.991015 8.552214 12.884049 9.541043 30 C 5.873755 8.212930 7.955409 12.697075 9.080720 31 C 4.527199 6.847008 6.598029 11.453665 7.747751 32 H 6.806029 8.010436 7.107649 8.881048 7.185179 33 H 5.698598 7.610771 7.192564 11.230472 8.047075 34 H 2.458018 4.200457 3.180635 7.074549 3.776352 35 H 2.119996 4.266783 4.328966 9.790807 5.699082 36 H 3.489979 1.079763 2.208528 6.611219 2.939727 37 H 4.822964 2.753706 2.729124 4.585011 2.160953 38 H 6.859869 5.077581 4.648885 2.674961 3.403788 39 H 6.179745 5.875611 4.633378 2.675713 3.403896 40 H 3.777907 4.022654 2.686136 4.594143 2.150670 41 H 4.904724 7.145108 6.286031 9.746105 6.909016 42 H 7.650846 10.058866 9.630120 13.902915 10.613029 43 H 6.517002 8.771202 8.654254 13.588093 9.854604 44 H 3.358006 5.096761 4.952286 9.789677 6.060358 45 H 2.577860 3.928790 3.507569 8.031232 4.422532 46 H 2.771984 4.807366 4.203609 8.591412 5.103911 47 H 2.697657 4.501709 4.416736 9.467556 5.611288 48 H 3.440309 5.716865 5.412982 10.250589 6.539034 21 22 23 24 25 21 C 0.000000 22 C 1.385613 0.000000 23 C 2.407696 1.399611 0.000000 24 C 2.788828 2.426283 1.399066 0.000000 25 C 2.414099 2.788961 2.407759 1.386141 0.000000 26 C 8.007054 9.044153 9.000769 7.907619 6.705002 27 C 8.681358 9.584291 9.341927 8.136371 7.060593 28 C 10.064556 10.967702 10.702741 9.477141 8.425643 29 C 10.819573 11.822400 11.684414 10.514360 9.381397 30 C 10.294010 11.397274 11.421805 10.345843 9.123405 31 C 8.937249 10.064849 10.149360 9.123895 7.869158 32 H 7.941576 8.374423 8.099673 7.352245 6.864851 33 H 9.045077 10.002446 10.063291 9.177178 8.130418 34 H 5.095072 5.981188 5.821011 4.711760 3.530262 35 H 6.793323 8.061547 8.386161 7.534914 6.162552 36 H 2.942465 4.261726 5.272146 5.280864 4.280776 37 H 1.084441 2.133508 3.385787 3.873028 3.401668 38 H 2.147103 1.083884 2.157198 3.407955 3.872818 39 H 3.872810 3.408074 2.156663 1.083990 2.147750 40 H 3.395324 3.872503 3.390968 2.142632 1.083558 41 H 8.242240 9.030255 8.655931 7.397650 6.423688 42 H 11.897630 12.889344 12.723425 11.533767 10.422679 43 H 11.020789 12.176223 12.284202 11.254664 9.999506 44 H 6.997614 8.150092 8.470795 7.718568 6.494285 45 H 5.340825 6.428892 6.725232 6.024652 4.851377 46 H 6.462711 7.449681 7.319961 6.159918 4.928562 47 H 6.816817 7.974029 8.116613 7.143670 5.827525 48 H 7.844607 8.946744 8.938791 7.825220 6.543121 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405815 1.385351 0.000000 29 C 2.824973 2.428804 1.385004 0.000000 30 C 2.442942 2.786037 2.380974 1.390403 0.000000 31 C 1.394856 2.379015 2.720698 2.393970 1.384289 32 H 5.566237 5.501065 6.281958 7.050509 7.102524 33 H 3.044449 3.531020 3.905912 3.892702 3.446029 34 H 3.196952 3.608820 4.993255 5.876840 5.635189 35 H 2.757781 4.039502 4.998012 5.054735 4.098573 36 H 7.296665 8.316950 9.605576 10.030634 9.208021 37 H 8.304950 9.119881 10.488571 11.129109 10.479238 38 H 10.015425 10.600326 11.984569 12.809092 12.338253 39 H 8.135299 8.179748 9.467658 10.597771 10.570800 40 H 5.900615 6.141484 7.484892 8.489642 8.322686 41 H 2.145843 1.081635 2.146163 3.402943 3.867568 42 H 3.907942 3.404615 2.147415 1.083157 2.162395 43 H 3.410010 3.868948 3.377588 2.162404 1.083408 44 H 2.750557 3.990116 4.925279 4.984200 4.056046 45 H 3.461245 4.469381 5.690169 6.121025 5.430039 46 H 3.332008 3.678183 4.771093 5.476866 5.249155 47 H 4.010661 4.743289 5.667525 5.991181 5.427147 48 H 2.668978 3.205818 3.957258 4.272155 3.877375 31 32 33 34 35 31 C 0.000000 32 H 6.408315 0.000000 33 H 2.985721 4.162219 0.000000 34 H 4.435133 5.012425 4.928633 0.000000 35 H 2.822935 7.125957 4.723010 3.494322 0.000000 36 H 7.844511 8.823367 8.540424 5.240441 5.211935 37 H 9.100465 8.398927 9.218006 5.625449 6.805944 38 H 10.991269 9.120139 10.834919 7.001845 8.928514 39 H 9.425145 7.401181 9.456072 4.997896 8.072655 40 H 7.126332 6.513630 7.556809 2.755611 5.623732 41 H 3.366952 5.159972 4.110758 3.168569 4.522104 42 H 3.386817 7.810167 4.654767 6.930144 6.062145 43 H 2.135498 7.895560 3.966298 6.556801 4.571145 44 H 2.819340 5.160169 2.701038 3.632126 2.565155 45 H 4.112946 4.601797 3.798764 2.537927 3.069543 46 H 4.259243 7.385724 6.174049 2.651791 3.061302 47 H 4.433919 8.584245 6.758964 3.894218 2.513511 48 H 3.078085 7.834993 5.639052 3.746476 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727044 2.457869 0.000000 39 H 6.291299 4.956974 4.302742 0.000000 40 H 4.746836 4.297665 4.956367 2.472543 0.000000 41 H 8.220839 8.792308 10.068591 7.338513 5.459884 42 H 11.094587 12.212187 13.880516 11.576484 9.511253 43 H 9.717158 11.122230 13.085385 11.532093 9.240399 44 H 5.986974 7.000605 8.946431 8.243367 6.076310 45 H 4.834411 5.445767 7.241009 6.599614 4.560730 46 H 5.818351 6.900365 8.476856 6.381058 4.040816 47 H 5.393802 7.007679 8.908219 7.554547 5.156331 48 H 6.714739 8.126250 9.937425 8.086422 5.700528 41 42 43 44 45 41 H 0.000000 42 H 4.287763 0.000000 43 H 4.950561 2.519031 0.000000 44 H 4.472721 5.981068 4.535972 0.000000 45 H 4.538653 7.176142 6.086174 1.772203 0.000000 46 H 3.517629 6.436967 6.083745 4.761904 4.409541 47 H 4.911952 6.910897 6.007810 4.909442 4.852162 48 H 3.563567 5.173605 4.575843 4.425035 4.755446 46 47 48 46 H 0.000000 47 H 1.776111 0.000000 48 H 1.774402 1.771322 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320393 0.0729779 0.0655362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5061799306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4637252033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000010 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543456 A.U. after 6 cycles NFock= 6 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 0.000000135 0.000001971 0.000005949 2 9 0.000007077 0.000007020 -0.000007408 3 9 -0.000002544 0.000000445 -0.000000326 4 8 -0.000007580 0.000014071 0.000003134 5 7 0.000015447 0.000020868 0.000012710 6 7 0.000006026 -0.000011882 -0.000013673 7 7 -0.000008223 -0.000020436 0.000004377 8 7 0.000023499 -0.000002303 0.000010660 9 7 0.000018591 -0.000017270 0.000013664 10 6 0.000011268 0.000019128 0.000012921 11 6 -0.000002323 0.000006452 -0.000018025 12 6 -0.000003293 0.000005549 0.000011134 13 6 -0.000002636 -0.000012775 -0.000013937 14 6 0.000008105 0.000006781 -0.000011180 15 6 0.000000249 0.000005314 -0.000001328 16 6 -0.000011110 0.000006809 0.000003927 17 6 -0.000000541 -0.000006086 0.000004413 18 6 -0.000016051 0.000011419 -0.000013488 19 6 -0.000046306 0.000030210 -0.000034394 20 6 -0.000000872 -0.000005459 0.000000917 21 6 0.000003337 -0.000006714 0.000019773 22 6 0.000018454 -0.000008213 -0.000011504 23 6 0.000011771 -0.000010592 -0.000006036 24 6 -0.000000495 -0.000009051 0.000029790 25 6 0.000009478 -0.000004829 -0.000002114 26 6 -0.000012821 0.000001358 -0.000008551 27 6 -0.000009921 -0.000001635 0.000009254 28 6 0.000006111 0.000001910 -0.000006951 29 6 -0.000008156 0.000003666 0.000009432 30 6 -0.000003655 -0.000006159 0.000019054 31 6 0.000011555 0.000000643 -0.000013883 32 1 0.000004054 -0.000005447 -0.000002028 33 1 0.000005988 -0.000003818 0.000006094 34 1 -0.000001848 -0.000006939 0.000006507 35 1 0.000005047 -0.000004156 0.000005246 36 1 -0.000001333 0.000004702 -0.000003365 37 1 0.000000774 0.000004190 -0.000002071 38 1 -0.000002380 0.000000663 -0.000004924 39 1 -0.000005784 0.000002918 -0.000002040 40 1 0.000001018 0.000001822 -0.000008867 41 1 0.000000391 0.000003172 -0.000004813 42 1 -0.000001715 0.000002134 -0.000002612 43 1 0.000003588 0.000000961 -0.000002105 44 1 -0.000006414 -0.000002669 -0.000003659 45 1 -0.000004535 -0.000012754 0.000005796 46 1 -0.000003461 -0.000004143 0.000000046 47 1 -0.000005759 -0.000001578 0.000003185 48 1 -0.000002204 0.000000732 0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046306 RMS 0.000010313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036695 RMS 0.000006097 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= 2.34D-08 DEPred=-3.35D-10 R=-6.99D+01 Trust test=-6.99D+01 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00003 0.00092 0.00190 0.00259 Eigenvalues --- 0.00291 0.00525 0.00526 0.00723 0.00888 Eigenvalues --- 0.00928 0.01169 0.01307 0.01492 0.01764 Eigenvalues --- 0.01817 0.01864 0.01913 0.01997 0.02061 Eigenvalues --- 0.02085 0.02126 0.02156 0.02166 0.02224 Eigenvalues --- 0.02248 0.02305 0.02357 0.02449 0.02481 Eigenvalues --- 0.02615 0.02706 0.02975 0.03494 0.03724 Eigenvalues --- 0.03916 0.04044 0.04242 0.04480 0.04590 Eigenvalues --- 0.04900 0.05152 0.05176 0.05712 0.06141 Eigenvalues --- 0.06895 0.07167 0.07606 0.08442 0.09339 Eigenvalues --- 0.10701 0.11237 0.12150 0.12655 0.13042 Eigenvalues --- 0.13462 0.13710 0.14087 0.14291 0.14535 Eigenvalues --- 0.15331 0.15554 0.15813 0.15837 0.15928 Eigenvalues --- 0.16126 0.16565 0.16904 0.18032 0.18595 Eigenvalues --- 0.18788 0.20231 0.20882 0.21083 0.21558 Eigenvalues --- 0.21747 0.22053 0.22086 0.22515 0.22615 Eigenvalues --- 0.23210 0.23587 0.24685 0.24858 0.25215 Eigenvalues --- 0.25951 0.26692 0.27135 0.27659 0.28744 Eigenvalues --- 0.29829 0.30569 0.30880 0.32404 0.33355 Eigenvalues --- 0.33571 0.34104 0.34211 0.34514 0.34600 Eigenvalues --- 0.34923 0.35185 0.35214 0.35440 0.35456 Eigenvalues --- 0.35561 0.35728 0.35814 0.36095 0.36231 Eigenvalues --- 0.36776 0.37512 0.37854 0.38011 0.38558 Eigenvalues --- 0.39578 0.40518 0.41389 0.42792 0.43228 Eigenvalues --- 0.43548 0.43801 0.45140 0.45936 0.46433 Eigenvalues --- 0.47440 0.47481 0.47922 0.48395 0.48944 Eigenvalues --- 0.50174 0.51016 0.53043 0.54778 0.57069 Eigenvalues --- 0.60153 0.62233 1.06406 Eigenvalue 1 is 4.60D-09 Eigenvector: D60 A84 D54 D61 D62 1 -0.24044 -0.22935 -0.21983 -0.21318 -0.21229 D57 D55 D56 D76 D58 1 -0.20609 -0.19256 -0.19168 0.18484 -0.17882 Eigenvalue 2 is 3.12D-05 Eigenvector: D105 D12 D13 D33 D34 1 0.21139 0.19406 0.18416 0.18227 0.18189 D35 D75 D27 D17 D89 1 0.15984 -0.15525 -0.15421 -0.14669 0.14592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-1.70184044D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00698 1.06006 0.06561 -0.02502 -0.10763 Iteration 1 RMS(Cart)= 0.00032365 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 3.27612 0.00000 -0.00001 0.00000 -0.00001 3.27611 R2 3.24696 -0.00001 -0.00001 0.00003 0.00001 3.24697 R3 2.56048 -0.00001 -0.00001 0.00001 0.00000 2.56047 R4 2.54049 0.00000 -0.00001 -0.00001 -0.00002 2.54047 R5 2.65317 -0.00001 -0.00002 -0.00004 -0.00007 2.65311 R6 1.84045 0.00001 0.00002 -0.00001 0.00000 1.84046 R7 2.55543 0.00001 -0.00001 0.00002 0.00001 2.55543 R8 2.54071 0.00000 0.00001 0.00005 0.00006 2.54077 R9 2.73482 0.00002 0.00004 -0.00003 0.00001 2.73483 R10 2.49441 0.00000 0.00001 -0.00003 -0.00002 2.49439 R11 2.56900 0.00000 -0.00001 -0.00005 -0.00006 2.56894 R12 2.49654 0.00000 -0.00001 -0.00002 -0.00003 2.49651 R13 2.46181 0.00001 0.00003 0.00001 0.00004 2.46185 R14 2.60711 0.00000 -0.00001 0.00002 0.00001 2.60712 R15 2.19161 0.00003 0.00002 0.00003 0.00006 2.19167 R16 2.04237 0.00000 0.00000 -0.00002 -0.00002 2.04235 R17 2.04186 -0.00001 -0.00002 0.00000 -0.00002 2.04184 R18 2.93577 0.00001 0.00007 0.00001 0.00008 2.93585 R19 2.06063 0.00000 0.00001 -0.00002 -0.00001 2.06063 R20 2.06045 0.00001 0.00002 0.00001 0.00003 2.06048 R21 2.95543 -0.00001 -0.00005 0.00001 -0.00005 2.95539 R22 2.88413 0.00001 0.00001 0.00001 0.00002 2.88414 R23 2.90168 0.00000 0.00000 0.00002 0.00002 2.90170 R24 2.84671 0.00001 0.00003 0.00003 0.00006 2.84677 R25 2.06396 -0.00001 -0.00001 0.00004 0.00002 2.06398 R26 2.06355 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06431 0.00001 0.00002 -0.00001 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00004 -0.00004 2.58129 R30 2.04046 0.00000 -0.00001 -0.00002 -0.00003 2.04043 R31 2.78679 0.00001 0.00003 0.00005 0.00008 2.78686 R32 2.71294 -0.00004 -0.00009 -0.00001 -0.00011 2.71283 R33 2.64587 0.00000 0.00002 0.00003 0.00005 2.64592 R34 2.64510 0.00001 0.00002 0.00004 0.00005 2.64515 R35 2.61843 -0.00001 -0.00003 0.00000 -0.00003 2.61840 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04930 R37 2.64488 -0.00002 -0.00003 -0.00004 -0.00008 2.64480 R38 2.04824 0.00000 -0.00001 -0.00002 -0.00003 2.04822 R39 2.64385 -0.00002 -0.00006 -0.00002 -0.00008 2.64378 R40 2.61943 0.00000 0.00001 0.00004 0.00006 2.61948 R41 2.04844 -0.00001 -0.00001 0.00000 -0.00002 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63372 0.00000 -0.00001 -0.00002 -0.00002 2.63370 R44 2.63590 0.00000 -0.00001 0.00000 -0.00001 2.63588 R45 2.61793 0.00000 0.00002 0.00001 0.00002 2.61796 R46 2.04399 0.00000 0.00000 0.00001 0.00000 2.04400 R47 2.61728 0.00000 0.00000 0.00003 0.00002 2.61730 R48 2.62748 -0.00001 -0.00002 0.00001 -0.00001 2.62747 R49 2.04687 0.00000 0.00001 -0.00001 0.00000 2.04687 R50 2.61593 -0.00002 -0.00004 0.00000 -0.00005 2.61588 R51 2.04734 0.00000 -0.00001 0.00000 -0.00001 2.04734 A1 1.56315 0.00000 0.00000 0.00002 0.00002 1.56317 A2 1.86166 0.00000 0.00001 -0.00001 0.00001 1.86167 A3 1.91279 0.00000 0.00001 0.00001 0.00001 1.91281 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25654 0.00000 -0.00003 -0.00001 -0.00004 2.25650 A6 1.78806 0.00000 0.00001 -0.00003 -0.00001 1.78805 A7 1.78558 0.00001 0.00004 0.00002 0.00006 1.78564 A8 1.95796 -0.00001 -0.00003 0.00001 -0.00002 1.95794 A9 2.00931 -0.00001 -0.00003 0.00004 0.00000 2.00932 A10 2.12265 0.00000 0.00001 -0.00001 0.00000 2.12265 A11 2.15120 0.00001 0.00003 -0.00003 0.00000 2.15120 A12 1.92901 -0.00001 -0.00003 -0.00004 -0.00006 1.92895 A13 2.14433 0.00000 0.00001 -0.00001 0.00000 2.14433 A14 2.20983 0.00000 0.00002 0.00004 0.00006 2.20989 A15 1.95458 0.00000 0.00000 0.00004 0.00004 1.95462 A16 1.90147 0.00000 0.00005 0.00000 0.00005 1.90152 A17 1.85942 0.00001 0.00005 -0.00003 0.00002 1.85944 A18 1.93094 -0.00001 -0.00004 -0.00008 -0.00012 1.93082 A19 1.91795 -0.00001 -0.00010 0.00009 -0.00001 1.91794 A20 1.89735 0.00000 0.00003 -0.00001 0.00002 1.89738 A21 1.91406 0.00000 -0.00006 0.00002 -0.00004 1.91402 A22 1.92940 0.00000 0.00000 0.00002 0.00002 1.92942 A23 1.86920 0.00000 0.00003 0.00002 0.00005 1.86925 A24 1.91533 -0.00001 -0.00006 -0.00005 -0.00011 1.91521 A25 1.90788 0.00001 0.00006 0.00002 0.00009 1.90796 A26 1.92738 0.00001 0.00002 -0.00002 0.00000 1.92739 A27 1.94372 0.00001 0.00010 -0.00005 0.00005 1.94377 A28 1.92670 -0.00001 0.00000 0.00006 0.00006 1.92676 A29 1.88491 0.00000 -0.00001 -0.00002 -0.00003 1.88488 A30 1.91497 0.00000 -0.00004 -0.00006 -0.00009 1.91488 A31 1.90249 0.00000 -0.00002 0.00004 0.00002 1.90251 A32 1.88987 0.00000 -0.00003 0.00004 0.00000 1.88987 A33 1.92237 0.00001 0.00005 -0.00008 -0.00003 1.92235 A34 1.92580 0.00000 -0.00004 0.00008 0.00004 1.92584 A35 1.92864 0.00000 0.00001 0.00002 0.00003 1.92866 A36 1.89891 0.00000 -0.00004 0.00002 -0.00002 1.89889 A37 1.89636 0.00000 0.00001 0.00000 0.00001 1.89637 A38 1.89102 0.00000 0.00000 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D101 -3.10935 0.00000 0.00006 -0.00016 -0.00010 -3.10946 D102 0.02669 0.00000 -0.00001 -0.00009 -0.00010 0.02659 D103 0.00160 0.00000 0.00000 -0.00002 -0.00002 0.00158 D104 3.13765 0.00000 -0.00007 0.00005 -0.00002 3.13763 D105 -0.02270 0.00000 0.00000 0.00018 0.00019 -0.02251 D106 3.10821 0.00000 -0.00003 0.00017 0.00014 3.10835 D107 -3.13288 0.00000 0.00007 0.00004 0.00010 -3.13277 D108 -0.00197 0.00000 0.00004 0.00002 0.00006 -0.00191 D109 3.13946 0.00000 -0.00002 -0.00001 -0.00003 3.13943 D110 -0.00019 0.00000 -0.00002 0.00000 -0.00002 -0.00021 D111 0.00345 0.00000 0.00005 -0.00008 -0.00003 0.00342 D112 -3.13620 0.00000 0.00004 -0.00006 -0.00002 -3.13622 D113 -3.14059 0.00000 0.00001 0.00003 0.00004 -3.14055 D114 0.00028 0.00000 0.00002 0.00005 0.00007 0.00035 D115 -0.00095 0.00000 0.00002 0.00001 0.00003 -0.00091 D116 3.13993 0.00000 0.00002 0.00004 0.00006 3.13999 D117 0.00061 0.00000 0.00001 -0.00001 0.00000 0.00061 D118 3.14120 0.00000 -0.00002 -0.00005 -0.00007 3.14113 D119 -3.14025 0.00000 0.00001 -0.00004 -0.00003 -3.14028 D120 0.00033 0.00000 -0.00002 -0.00008 -0.00010 0.00024 D121 3.13196 0.00000 -0.00007 -0.00002 -0.00009 3.13187 D122 0.00087 0.00000 -0.00004 0.00000 -0.00004 0.00082 D123 -0.00865 0.00000 -0.00005 0.00002 -0.00002 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00004 0.00002 -3.13972 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001375 0.000006 NO RMS Displacement 0.000324 0.000004 NO Predicted change in Energy=-2.341639D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992478 7.929288 6.676441 2 9 0 -2.010114 10.812294 2.836391 3 9 0 2.406389 9.472649 -0.004862 4 8 0 1.072807 8.393555 4.466316 5 7 0 1.119697 11.166211 5.085711 6 7 0 2.149033 10.902508 5.922121 7 7 0 2.709514 12.540110 4.466680 8 7 0 -0.511060 7.358832 6.485989 9 7 0 3.787347 4.282225 11.981282 10 6 0 3.073367 11.750917 5.512062 11 6 0 1.474260 12.137827 4.226654 12 6 0 -0.104061 10.395832 5.143562 13 6 0 -0.064771 9.169014 4.191196 14 6 0 -1.365158 8.319019 4.371088 15 6 0 -1.373227 7.103367 3.433047 16 6 0 -1.498597 7.859547 5.799534 17 6 0 -2.208894 7.238005 8.040412 18 6 0 -0.890672 7.008911 7.765373 19 6 0 2.996757 4.745378 11.270263 20 6 0 0.109861 6.431047 8.681821 21 6 0 -0.108094 6.401355 10.064596 22 6 0 0.832838 5.846461 10.917019 23 6 0 2.017163 5.317970 10.390835 24 6 0 2.250781 5.350191 9.011829 25 6 0 1.300511 5.903969 8.168155 26 6 0 0.060085 9.653072 2.749163 27 6 0 1.184989 9.327056 1.993724 28 6 0 1.308854 9.801926 0.698198 29 6 0 0.347456 10.602561 0.104088 30 6 0 -0.780453 10.934115 0.846450 31 6 0 -0.902596 10.458412 2.140658 32 1 0 4.042223 11.806795 5.987720 33 1 0 0.810183 12.516179 3.462902 34 1 0 0.910117 7.951670 5.318846 35 1 0 -2.220176 8.956255 4.134868 36 1 0 -2.757161 7.024864 8.945858 37 1 0 -1.010934 6.829614 10.485897 38 1 0 0.658648 5.828966 11.986658 39 1 0 3.169525 4.941271 8.607219 40 1 0 1.475371 5.925480 7.099005 41 1 0 1.959242 8.707806 2.426161 42 1 0 0.479147 10.956666 -0.911046 43 1 0 -1.564507 11.557383 0.433459 44 1 0 -0.943948 11.046336 4.897625 45 1 0 -0.211505 10.060952 6.175646 46 1 0 -0.492866 6.483089 3.613785 47 1 0 -2.268836 6.500653 3.600213 48 1 0 -1.365419 7.425402 2.389347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901301 0.000000 3 F 8.727517 5.419674 0.000000 4 O 4.650456 4.243979 4.788979 0.000000 5 N 5.469742 3.870453 5.517034 2.841385 0.000000 6 N 5.987001 5.179611 6.102447 3.093943 1.352278 7 N 7.658684 5.283756 5.431012 4.457885 2.190506 8 N 2.553259 5.243389 7.423670 2.767375 4.372217 9 N 9.349248 12.644421 13.134504 8.985904 10.102204 10 C 7.263271 5.820825 6.005982 4.045703 2.083383 11 C 6.607950 3.978785 5.087019 3.773351 1.344518 12 C 4.095914 3.021509 5.801801 2.419255 1.447209 13 C 4.035448 2.884480 4.879112 1.403963 2.488355 14 C 2.848634 2.997947 5.891042 2.440962 3.845997 15 C 3.718027 3.810218 5.631893 2.952170 5.045064 16 C 1.733641 4.214331 7.179278 2.945293 4.277737 17 C 1.718224 6.316399 9.540488 4.987887 5.936378 18 C 2.539775 6.325641 8.793018 4.081208 5.339037 19 C 8.192156 11.532841 12.240264 7.956410 9.110386 20 C 3.986325 7.606489 9.485982 4.748598 6.031049 21 C 4.704662 8.678768 10.823560 6.058393 7.000044 22 C 6.078957 9.901436 11.615197 6.939513 7.898493 23 C 6.761080 10.172325 11.201937 6.741732 7.946805 24 C 6.292658 9.280400 9.915624 5.595657 7.107731 25 C 4.975629 7.967409 8.986470 4.466933 6.101258 26 C 5.264322 2.374264 3.622479 2.358093 2.978560 27 C 6.429061 3.622803 2.346777 2.645320 3.598212 28 C 7.599186 4.075323 1.344359 4.029633 4.598622 29 C 7.842027 3.614914 2.351122 4.943165 5.072536 30 C 6.921766 2.342386 3.607849 4.795044 4.651427 31 C 5.597982 1.354944 4.065018 3.684364 3.641975 32 H 8.062035 6.895700 6.635905 4.773082 3.124921 33 H 6.769537 3.354074 4.882247 4.251099 2.133476 34 H 4.132047 4.782625 5.735336 0.973929 3.229790 35 H 2.847930 2.274874 6.229698 3.357116 4.116158 36 H 2.454304 7.226915 10.619289 6.050476 6.861597 37 H 4.432578 8.681880 11.345473 6.559210 7.246218 38 H 6.777940 10.755614 12.654152 7.956392 8.736236 39 H 7.115226 9.726255 9.761338 5.784598 7.439940 40 H 4.914823 7.362026 7.994631 3.631046 5.625399 41 H 6.571949 4.511424 2.587431 2.246499 3.717767 42 H 8.876213 4.501171 2.595716 5.986485 6.034510 43 H 7.360503 2.554957 4.506246 5.764475 5.385296 44 H 4.132390 2.332417 6.142933 3.360145 2.075663 45 H 3.539576 3.866540 6.737815 2.711361 2.044909 46 H 4.209444 4.652784 5.517043 2.613048 5.167064 47 H 3.468118 4.386413 6.609619 3.936977 5.954519 48 H 4.613069 3.476568 4.914265 3.346052 5.238304 6 7 8 9 10 6 N 0.000000 7 N 2.261457 0.000000 8 N 4.466730 6.426146 0.000000 9 N 9.122810 11.217113 7.624963 0.000000 10 C 1.319977 1.359425 5.752135 9.906661 0.000000 11 C 2.203619 1.321097 5.646669 11.278081 2.087849 12 C 2.437070 3.601709 3.345314 9.963617 3.473916 13 C 3.301822 4.374567 2.956689 9.970204 4.273034 14 C 4.629218 5.867683 2.474722 10.037882 5.725404 15 C 5.747633 6.877162 3.182617 10.376064 6.759750 16 C 4.751826 6.433691 1.302753 8.885519 6.010679 17 C 6.075136 8.066884 2.305097 7.760284 7.393322 18 C 5.272332 7.378136 1.379628 6.862403 6.578574 19 C 8.199482 10.350318 6.482607 1.159781 9.068645 20 C 5.636322 7.864239 2.463332 5.387744 6.865184 21 C 6.520360 8.772678 3.726335 4.831031 7.711360 22 C 7.228070 9.483340 4.871074 3.508363 8.312409 23 C 7.153591 9.366657 5.079847 2.595350 8.142531 24 C 6.354909 8.518436 4.247619 3.509877 7.341274 25 C 5.545273 7.728167 2.868466 4.832634 6.662180 26 C 3.999057 4.278356 4.421946 11.312404 4.595044 27 C 4.340937 4.331675 5.189502 11.487989 4.671164 28 C 5.404309 4.864254 6.540590 12.803047 5.485013 29 C 6.097964 5.325940 7.210235 13.886945 6.164049 30 C 5.860489 5.278746 6.682786 13.751252 6.106311 31 C 4.879459 4.774012 5.351878 12.529116 5.370774 32 H 2.099096 2.151145 6.384749 9.623248 1.080766 33 H 3.231751 2.148396 6.122333 12.215740 3.147489 34 H 3.256731 5.001779 1.932207 8.132118 4.376215 35 H 5.106091 6.103767 3.316717 10.931748 6.142345 36 H 6.946211 8.964681 3.347755 7.717931 8.253580 37 H 6.884904 9.092990 4.065613 5.634614 8.101837 38 H 8.046159 10.285697 5.828041 3.490157 9.100591 39 H 6.617213 8.665912 4.887835 3.492899 7.480677 40 H 5.158458 7.225342 2.525112 5.646429 6.245614 41 H 4.132127 4.406039 4.940074 10.687754 4.474884 42 H 7.034460 6.033389 8.284989 14.889744 6.972599 43 H 6.659178 5.958178 7.441150 14.660235 6.880374 44 H 3.261412 3.970499 4.038314 10.877341 4.124656 45 H 2.518855 4.195133 2.736330 9.115368 3.753226 46 H 5.642633 6.904359 3.002801 9.652929 6.638636 47 H 6.654709 7.874629 3.486252 10.575495 7.730432 48 H 6.076359 6.861533 4.185312 11.332951 6.940047 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344207 1.553585 0.000000 14 C 4.760929 2.549555 1.563925 0.000000 15 C 5.838132 3.921348 2.560029 1.535512 0.000000 16 C 5.442014 2.967789 2.521372 1.506446 2.487527 17 C 7.219323 4.774299 4.810668 3.917196 4.684472 18 C 6.664924 4.354754 4.257100 3.669154 4.360141 19 C 10.323697 8.892646 8.891271 8.910434 9.277867 20 C 7.367322 5.318322 5.262383 4.931789 5.495561 21 C 8.336217 6.338173 6.492969 6.137889 6.787549 22 C 9.206177 7.409951 7.555248 7.334436 7.902935 23 C 9.208817 7.603824 7.589501 7.528861 7.943123 24 C 8.341036 6.779916 6.571430 6.589798 6.879671 25 C 7.377438 5.594445 5.323600 5.230294 5.568543 26 C 3.218210 2.512326 1.526224 2.538041 3.003843 27 C 3.601401 3.567269 2.532935 3.629221 3.682515 28 C 4.234831 4.702161 3.806370 4.779066 4.685635 29 C 4.541177 5.063883 4.350798 5.133703 5.127093 30 C 4.237740 4.383199 3.849040 4.427604 4.660096 31 C 3.580679 3.107894 2.563046 3.125025 3.626029 32 H 3.131352 4.460391 5.201229 6.634595 7.614177 33 H 1.080494 2.855930 3.535459 4.813841 5.836669 34 H 4.362917 2.652019 1.924559 2.492000 3.080506 35 H 4.876442 2.750961 2.166613 1.092211 2.154778 36 H 8.143598 5.732348 5.869681 4.953890 5.684410 37 H 8.575047 6.486977 6.781687 6.303546 7.067452 38 H 10.034171 8.262321 8.511667 8.263961 8.883517 39 H 8.593817 7.243309 6.916340 7.065221 7.216878 40 H 6.844242 5.128587 4.620379 4.608597 4.789694 41 H 3.904103 3.806694 2.724829 3.871116 3.833197 42 H 5.364826 6.108433 5.433638 6.185433 6.095108 43 H 4.894829 5.066279 4.698309 5.102124 5.373302 44 H 2.736656 1.090436 2.190053 2.809434 4.228034 45 H 3.309649 1.090360 2.180625 2.760738 4.197470 46 H 6.018409 4.219116 2.780443 2.169110 1.091992 47 H 6.795655 4.715994 3.511028 2.171944 1.092394 48 H 5.800554 4.242662 2.824629 2.173902 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431536 0.000000 18 C 2.226584 1.365958 0.000000 19 C 7.735317 6.613920 5.702626 0.000000 20 C 3.596571 2.537560 1.474744 4.227964 0.000000 21 C 4.717051 3.034908 2.503594 3.719676 1.400161 22 C 5.973003 4.411735 3.775534 2.453509 2.420857 23 C 6.316662 5.202940 4.267064 1.435569 2.792395 24 C 5.538370 4.939251 3.764802 2.454140 2.420887 25 C 4.155677 3.756581 2.486848 3.720572 1.399755 26 C 3.866651 6.243247 5.749599 10.262487 6.751322 27 C 4.882562 7.241893 6.556988 10.503735 7.367049 28 C 6.138261 8.535593 7.910993 11.840027 8.748637 29 C 6.585602 8.991130 8.552343 12.884442 9.541252 30 C 5.873819 8.213085 7.955556 12.697388 9.080932 31 C 4.527327 6.847228 6.598228 11.453968 7.748003 32 H 6.805650 8.010234 7.107264 8.880420 7.184727 33 H 5.698644 7.611015 7.192647 11.230376 8.047136 34 H 2.457936 4.200532 3.180744 7.074867 3.776547 35 H 2.120037 4.266824 4.329006 9.790900 5.699169 36 H 3.489990 1.079749 2.208524 6.611089 2.939753 37 H 4.822921 2.753595 2.729077 4.584851 2.160955 38 H 6.859844 5.077504 4.648861 2.674722 3.403764 39 H 6.179871 5.875684 4.633470 2.675822 3.403902 40 H 3.778058 4.022783 2.686267 4.594198 2.150703 41 H 4.904676 7.145173 6.286131 9.746559 6.909206 42 H 7.650850 10.058957 9.630235 13.903336 10.613232 43 H 6.517140 8.771431 8.654457 13.588409 9.854862 44 H 3.358080 5.097115 4.952537 9.789879 6.060655 45 H 2.577645 3.928861 3.507629 8.031401 4.422714 46 H 2.771936 4.807253 4.203619 8.591785 5.104016 47 H 2.697569 4.501406 4.416584 9.467688 5.611220 48 H 3.440290 5.716739 5.412993 10.250940 6.539145 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407669 1.399570 0.000000 24 C 2.788827 2.426230 1.399026 0.000000 25 C 2.414136 2.788957 2.407757 1.386171 0.000000 26 C 8.007340 9.044408 9.001023 7.907902 6.705214 27 C 8.681634 9.584558 9.342203 8.136655 7.060769 28 C 10.064841 10.967981 10.703027 9.477427 8.425817 29 C 10.819861 11.822672 11.684691 10.514651 9.381591 30 C 10.294280 11.397513 11.422041 10.346110 9.123603 31 C 8.937547 10.065106 10.149609 9.124182 7.869393 32 H 7.941336 8.373991 8.098959 7.351342 6.864010 33 H 9.045257 10.002476 10.063165 9.176998 8.130261 34 H 5.095329 5.981423 5.821255 4.712027 3.530446 35 H 6.793385 8.061594 8.386256 7.535111 6.162718 36 H 2.942431 4.261715 5.272155 5.280944 4.280880 37 H 1.084445 2.133531 3.385775 3.873029 3.401695 38 H 2.147054 1.083870 2.157157 3.407890 3.872800 39 H 3.872800 3.408027 2.156647 1.083982 2.147738 40 H 3.395372 3.872510 3.390982 2.142689 1.083568 41 H 8.242529 9.030546 8.656234 7.397946 6.423856 42 H 11.897917 12.889625 12.723715 11.534067 10.422873 43 H 11.021097 12.176492 12.284461 11.254959 9.999747 44 H 6.998006 8.150386 8.470993 7.718746 6.494451 45 H 5.341094 6.429092 6.725375 6.024787 4.851474 46 H 6.462793 7.449834 7.320257 6.160352 4.928881 47 H 6.816665 7.973958 8.116716 7.143955 5.827724 48 H 7.844679 8.946876 8.939068 7.825642 6.543436 26 27 28 29 30 26 C 0.000000 27 C 1.393694 0.000000 28 C 2.405834 1.385364 0.000000 29 C 2.824985 2.428806 1.385016 0.000000 30 C 2.442927 2.786008 2.380973 1.390399 0.000000 31 C 1.394850 2.378985 2.720694 2.393957 1.384264 32 H 5.566345 5.501354 6.282504 7.051143 7.102988 33 H 3.044578 3.531214 3.906332 3.893287 3.446574 34 H 3.196966 3.608833 4.993278 5.876863 5.635187 35 H 2.757775 4.039448 4.997991 5.054726 4.098589 36 H 7.296806 8.317019 9.605646 10.030726 9.208150 37 H 8.305181 9.120104 10.488808 11.129345 10.479455 38 H 10.015656 10.600584 11.984845 12.809353 12.338468 39 H 8.135509 8.179964 9.467877 10.597997 10.571001 40 H 5.900770 6.141574 7.484977 8.489767 8.322836 41 H 2.145846 1.081637 2.146150 3.402936 3.867540 42 H 3.907954 3.404634 2.147442 1.083157 2.162381 43 H 3.410013 3.868917 3.377561 2.162354 1.083405 44 H 2.750483 3.990105 4.925329 4.984242 4.056026 45 H 3.461345 4.469594 5.690432 6.121241 5.430142 46 H 3.331983 3.678035 4.770903 5.476693 5.249045 47 H 4.010724 4.743234 5.667447 5.991121 5.427161 48 H 2.669090 3.205837 3.957220 4.272083 3.877342 31 32 33 34 35 31 C 0.000000 32 H 6.408530 0.000000 33 H 2.986025 4.162213 0.000000 34 H 4.435150 5.011932 4.928413 0.000000 35 H 2.823007 7.125748 4.723100 3.494242 0.000000 36 H 7.844706 8.823212 8.540684 5.240526 5.211933 37 H 9.100710 8.398828 9.218240 5.625643 6.805911 38 H 10.991495 9.119773 10.834953 7.002058 8.928503 39 H 9.425361 7.399918 9.455672 4.998083 8.072850 40 H 7.126528 6.512568 7.556523 2.755708 5.623946 41 H 3.366935 5.160159 4.110824 3.168601 4.522051 42 H 3.386793 7.810967 4.655436 6.930173 6.062115 43 H 2.135508 7.896040 3.966858 6.556824 4.571237 44 H 2.819261 5.160282 2.701082 3.632071 2.564955 45 H 4.112992 4.601900 3.798811 2.537954 3.069184 46 H 4.259245 7.385421 6.174049 2.651853 3.061319 47 H 4.434047 8.583985 6.759125 3.894213 2.513604 48 H 3.078182 7.835016 5.639307 3.746596 2.474059 36 37 38 39 40 36 H 0.000000 37 H 2.336483 0.000000 38 H 4.726985 2.457862 0.000000 39 H 6.291395 4.956966 4.302687 0.000000 40 H 4.746982 4.297698 4.956360 2.472557 0.000000 41 H 8.220900 8.792548 10.068881 7.338737 5.459939 42 H 11.094652 12.212420 13.880789 11.576722 9.511373 43 H 9.717361 11.122489 13.085625 11.532319 9.240600 44 H 5.987334 7.001001 8.946711 8.243396 6.076376 45 H 4.834488 5.445998 7.241183 6.599626 4.560732 46 H 5.818208 6.900318 8.476961 6.381591 4.041242 47 H 5.393438 7.007366 8.908074 7.554969 5.156690 48 H 6.714552 8.126176 9.937496 8.086938 5.700940 41 42 43 44 45 41 H 0.000000 42 H 4.287774 0.000000 43 H 4.950531 2.518943 0.000000 44 H 4.472736 5.981129 4.535972 0.000000 45 H 4.538919 7.176385 6.086266 1.772227 0.000000 46 H 3.517478 6.436753 6.083695 4.761821 4.409467 47 H 4.911881 6.910783 6.007906 4.909363 4.851927 48 H 3.563606 5.173475 4.575851 4.424959 4.755387 46 47 48 46 H 0.000000 47 H 1.776108 0.000000 48 H 1.774415 1.771304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729747 0.0655339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4813340449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4388805723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000125 -0.000054 0.000094 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2930 2791. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3666 3478. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543455 A.U. after 6 cycles NFock= 6 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 -0.000007340 -0.000002786 0.000005119 2 9 0.000001244 -0.000001174 -0.000001071 3 9 0.000001350 -0.000001963 -0.000003980 4 8 0.000008528 -0.000005267 -0.000000357 5 7 0.000005357 0.000018623 -0.000013418 6 7 -0.000016139 -0.000008376 -0.000012326 7 7 -0.000001305 0.000023275 -0.000011535 8 7 0.000006874 0.000010137 -0.000004942 9 7 -0.000022398 0.000019211 -0.000036217 10 6 0.000024033 0.000000193 0.000011690 11 6 -0.000001956 -0.000036416 0.000013034 12 6 -0.000005988 0.000001179 0.000002947 13 6 -0.000010386 0.000012923 0.000013230 14 6 -0.000005992 -0.000010054 -0.000005103 15 6 0.000002943 0.000003390 -0.000004368 16 6 -0.000002224 0.000010658 0.000011931 17 6 -0.000009518 0.000014349 -0.000009819 18 6 0.000025526 -0.000019728 -0.000008382 19 6 0.000027037 -0.000027386 0.000035745 20 6 0.000003479 0.000001072 0.000001771 21 6 0.000005477 0.000009211 -0.000011506 22 6 -0.000022000 0.000007399 -0.000002529 23 6 0.000012090 -0.000012158 -0.000005880 24 6 -0.000008491 0.000012216 -0.000020783 25 6 -0.000007368 -0.000003539 0.000017005 26 6 -0.000009035 -0.000001412 0.000002892 27 6 0.000005762 -0.000004728 -0.000004309 28 6 -0.000011289 0.000009691 0.000001021 29 6 0.000003963 -0.000009079 0.000011844 30 6 0.000004219 0.000004049 -0.000003279 31 6 0.000001731 0.000005978 0.000003207 32 1 0.000009267 -0.000002884 0.000002786 33 1 0.000002658 0.000000505 0.000000995 34 1 0.000002293 -0.000006237 0.000005529 35 1 0.000007209 -0.000009731 0.000007385 36 1 -0.000004141 0.000000524 0.000005444 37 1 0.000003096 -0.000002219 0.000000912 38 1 -0.000002694 -0.000003300 0.000005560 39 1 -0.000002436 -0.000006529 -0.000001002 40 1 0.000002066 0.000001547 -0.000000720 41 1 -0.000001983 0.000002943 -0.000003017 42 1 0.000001412 0.000002879 -0.000002034 43 1 -0.000002508 0.000000161 0.000002793 44 1 -0.000002437 0.000007695 0.000004042 45 1 -0.000001954 -0.000009109 -0.000004474 46 1 -0.000005781 -0.000002234 -0.000002511 47 1 -0.000003035 0.000003567 0.000006156 48 1 0.000000786 0.000002936 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036416 RMS 0.000010373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045102 RMS 0.000006754 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= 3.14D-09 DEPred=-2.34D-08 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.59D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00135 0.00175 0.00261 Eigenvalues --- 0.00393 0.00531 0.00646 0.00736 0.00930 Eigenvalues --- 0.00945 0.01251 0.01437 0.01530 0.01784 Eigenvalues --- 0.01853 0.01886 0.01912 0.02014 0.02059 Eigenvalues --- 0.02079 0.02130 0.02152 0.02188 0.02224 Eigenvalues --- 0.02259 0.02274 0.02361 0.02406 0.02503 Eigenvalues --- 0.02680 0.02738 0.03048 0.03656 0.03779 Eigenvalues --- 0.03961 0.04221 0.04380 0.04521 0.04611 Eigenvalues --- 0.04938 0.05145 0.05496 0.05845 0.06397 Eigenvalues --- 0.06615 0.07336 0.07481 0.08455 0.09960 Eigenvalues --- 0.10723 0.11739 0.12684 0.12739 0.13056 Eigenvalues --- 0.13587 0.13900 0.14201 0.14405 0.14791 Eigenvalues --- 0.15390 0.15526 0.15770 0.15805 0.15903 Eigenvalues --- 0.16143 0.16654 0.16759 0.17900 0.18585 Eigenvalues --- 0.18824 0.20111 0.20478 0.21013 0.21360 Eigenvalues --- 0.21738 0.21977 0.22139 0.22414 0.22873 Eigenvalues --- 0.23442 0.23831 0.24648 0.25111 0.25193 Eigenvalues --- 0.26365 0.26724 0.27195 0.27953 0.28376 Eigenvalues --- 0.29896 0.30617 0.31345 0.32985 0.33215 Eigenvalues --- 0.33714 0.34132 0.34504 0.34551 0.34820 Eigenvalues --- 0.35069 0.35191 0.35386 0.35450 0.35549 Eigenvalues --- 0.35670 0.35766 0.36072 0.36231 0.36744 Eigenvalues --- 0.36895 0.37547 0.37740 0.37835 0.38453 Eigenvalues --- 0.39574 0.40547 0.42087 0.42630 0.43077 Eigenvalues --- 0.43494 0.43661 0.45653 0.46001 0.47008 Eigenvalues --- 0.47332 0.47465 0.47968 0.48254 0.48650 Eigenvalues --- 0.50097 0.50917 0.52950 0.53838 0.56200 Eigenvalues --- 0.59482 0.62082 1.08131 Eigenvalue 1 is 4.79D-09 Eigenvector: D67 D63 D65 D68 D64 1 -0.31831 -0.31302 -0.30022 -0.24073 -0.23544 D66 D33 D18 D34 D35 1 -0.22264 0.19025 -0.18977 0.18743 0.18006 Eigenvalue 2 is 2.79D-05 Eigenvector: D76 D75 D64 D74 D66 1 -0.28765 -0.26096 0.23156 -0.22733 0.22341 D73 D68 D63 D65 D49 1 -0.20064 0.18022 0.15955 0.15140 -0.14390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-1.98717626D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00195 0.00397 0.89349 0.11772 -0.01714 Iteration 1 RMS(Cart)= 0.00045728 RMS(Int)= 0.00000003 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 3.27611 0.00000 0.00000 -0.00002 -0.00002 3.27608 R2 3.24697 -0.00001 -0.00003 -0.00001 -0.00003 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54047 0.00000 0.00001 0.00001 0.00002 2.54049 R5 2.65311 0.00002 0.00004 0.00002 0.00007 2.65317 R6 1.84046 0.00001 0.00002 0.00002 0.00003 1.84049 R7 2.55543 0.00000 -0.00001 -0.00002 -0.00004 2.55540 R8 2.54077 -0.00002 -0.00005 0.00000 -0.00006 2.54072 R9 2.73483 0.00001 0.00003 0.00002 0.00005 2.73488 R10 2.49439 0.00002 0.00003 -0.00001 0.00002 2.49441 R11 2.56894 0.00002 0.00005 0.00001 0.00006 2.56900 R12 2.49651 0.00001 0.00002 0.00003 0.00005 2.49656 R13 2.46185 -0.00001 -0.00001 0.00002 0.00002 2.46186 R14 2.60712 -0.00001 -0.00002 -0.00004 -0.00006 2.60706 R15 2.19167 -0.00005 -0.00003 -0.00004 -0.00007 2.19160 R16 2.04235 0.00001 0.00002 0.00001 0.00003 2.04238 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93585 0.00000 -0.00001 -0.00003 -0.00004 2.93581 R19 2.06063 0.00001 0.00002 0.00000 0.00002 2.06064 R20 2.06048 0.00000 -0.00001 -0.00001 -0.00002 2.06046 R21 2.95539 0.00000 -0.00001 -0.00004 -0.00004 2.95535 R22 2.88414 0.00000 -0.00001 0.00004 0.00004 2.88418 R23 2.90170 0.00000 -0.00002 0.00003 0.00001 2.90171 R24 2.84677 -0.00002 -0.00003 0.00003 0.00000 2.84678 R25 2.06398 -0.00001 -0.00004 0.00001 -0.00003 2.06395 R26 2.06357 0.00000 -0.00001 -0.00001 -0.00002 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58129 0.00002 0.00004 0.00000 0.00003 2.58132 R30 2.04043 0.00001 0.00002 -0.00002 0.00000 2.04043 R31 2.78686 -0.00002 -0.00005 0.00001 -0.00003 2.78683 R32 2.71283 0.00001 0.00001 -0.00003 -0.00002 2.71282 R33 2.64592 -0.00001 -0.00003 -0.00001 -0.00004 2.64588 R34 2.64515 -0.00002 -0.00004 0.00000 -0.00004 2.64511 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 -0.00001 0.00001 0.00001 2.04931 R37 2.64480 0.00002 0.00004 -0.00002 0.00003 2.64483 R38 2.04822 0.00001 0.00002 0.00001 0.00002 2.04824 R39 2.64378 0.00000 0.00002 -0.00002 0.00000 2.64377 R40 2.61948 -0.00002 -0.00004 0.00000 -0.00005 2.61944 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63370 0.00001 0.00002 0.00000 0.00002 2.63372 R44 2.63588 0.00000 0.00000 0.00002 0.00001 2.63590 R45 2.61796 0.00000 -0.00001 0.00004 0.00003 2.61799 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61730 -0.00001 -0.00003 -0.00004 -0.00006 2.61724 R48 2.62747 0.00000 -0.00001 -0.00001 -0.00001 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61588 0.00000 0.00000 -0.00003 -0.00003 2.61585 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56317 -0.00001 -0.00002 -0.00001 -0.00003 1.56314 A2 1.86167 0.00001 0.00001 -0.00005 -0.00004 1.86163 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00003 0.00003 2.11198 A5 2.25650 0.00000 0.00001 -0.00002 0.00000 2.25649 A6 1.78805 0.00001 0.00002 0.00002 0.00005 1.78809 A7 1.78564 -0.00001 -0.00002 -0.00001 -0.00003 1.78562 A8 1.95794 -0.00001 -0.00001 0.00001 0.00000 1.95794 A9 2.00932 -0.00001 -0.00003 -0.00001 -0.00004 2.00927 A10 2.12265 0.00001 0.00001 0.00000 0.00001 2.12266 A11 2.15120 0.00001 0.00003 0.00000 0.00003 2.15123 A12 1.92895 0.00001 0.00004 0.00000 0.00003 1.92898 A13 2.14433 -0.00001 0.00000 0.00003 0.00003 2.14436 A14 2.20989 -0.00001 -0.00004 -0.00002 -0.00007 2.20982 A15 1.95462 -0.00001 -0.00003 -0.00008 -0.00012 1.95450 A16 1.90152 0.00000 0.00000 -0.00006 -0.00006 1.90146 A17 1.85944 0.00001 0.00003 0.00001 0.00004 1.85948 A18 1.93082 0.00001 0.00008 0.00006 0.00014 1.93096 A19 1.91794 -0.00001 -0.00009 0.00005 -0.00004 1.91790 A20 1.89738 0.00000 0.00001 0.00003 0.00004 1.89742 A21 1.91402 0.00000 -0.00002 -0.00003 -0.00005 1.91397 A22 1.92942 0.00000 -0.00002 0.00001 0.00000 1.92942 A23 1.86925 0.00000 -0.00002 0.00001 -0.00001 1.86925 A24 1.91521 0.00000 0.00005 0.00002 0.00007 1.91528 A25 1.90796 0.00000 -0.00002 -0.00001 -0.00003 1.90793 A26 1.92739 0.00000 0.00002 0.00000 0.00002 1.92741 A27 1.94377 0.00001 0.00005 0.00001 0.00006 1.94383 A28 1.92676 -0.00002 -0.00006 -0.00002 -0.00007 1.92669 A29 1.88488 0.00001 0.00002 -0.00004 -0.00002 1.88486 A30 1.91488 0.00001 0.00006 0.00000 0.00006 1.91494 A31 1.90251 -0.00001 -0.00004 0.00004 0.00000 1.90251 A32 1.88987 0.00000 -0.00004 0.00001 -0.00003 1.88984 A33 1.92235 0.00001 0.00008 0.00000 0.00008 1.92243 A34 1.92584 -0.00001 -0.00008 -0.00001 -0.00009 1.92575 A35 1.92866 0.00000 -0.00002 -0.00002 -0.00003 1.92863 A36 1.89889 0.00000 -0.00002 0.00003 0.00002 1.89891 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89099 0.00001 0.00004 0.00000 0.00003 1.89102 A39 1.98465 0.00002 0.00003 0.00000 0.00003 1.98467 A40 2.14562 0.00001 0.00005 0.00000 0.00005 2.14567 A41 2.15283 -0.00002 -0.00008 -0.00001 -0.00008 2.15275 A42 1.92596 0.00000 0.00002 0.00002 0.00004 1.92600 A43 2.11009 0.00000 -0.00001 0.00003 0.00001 2.11010 A44 2.24691 0.00000 0.00000 -0.00005 -0.00005 2.24686 A45 1.99295 0.00000 -0.00001 -0.00002 -0.00003 1.99292 A46 2.08172 0.00000 0.00001 0.00005 0.00006 2.08178 A47 2.20847 0.00000 0.00000 -0.00003 -0.00003 2.20844 A48 2.11345 0.00001 0.00003 -0.00005 -0.00001 2.11344 A49 2.09047 -0.00001 -0.00004 0.00005 0.00001 2.09048 A50 2.07926 0.00001 0.00001 0.00000 0.00001 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10005 0.00000 0.00001 -0.00001 0.00001 2.10006 A53 2.07660 0.00000 -0.00001 0.00001 -0.00001 2.07659 A54 2.08814 -0.00001 -0.00001 0.00000 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09546 0.00000 0.00001 -0.00001 0.00001 2.09547 A57 2.09177 0.00001 0.00010 -0.00004 0.00006 2.09184 A58 2.09332 -0.00001 -0.00008 0.00003 -0.00005 2.09327 A59 2.09808 -0.00001 -0.00002 0.00001 -0.00001 2.09807 A60 2.08823 0.00000 0.00000 -0.00001 -0.00001 2.08823 A61 2.09528 0.00000 -0.00002 0.00000 -0.00002 2.09526 A62 2.09967 0.00000 0.00002 0.00001 0.00003 2.09970 A63 2.10622 0.00001 0.00001 0.00000 0.00002 2.10624 A64 2.08504 0.00000 0.00001 0.00002 0.00002 2.08506 A65 2.09190 0.00000 -0.00002 -0.00002 -0.00004 2.09186 A66 2.09900 0.00000 0.00001 -0.00001 0.00000 2.09900 A67 2.13986 0.00000 -0.00001 0.00003 0.00003 2.13989 A68 2.04390 0.00000 0.00000 -0.00003 -0.00003 2.04387 A69 2.09310 0.00000 -0.00001 0.00001 0.00000 2.09309 A70 2.08861 0.00000 0.00001 -0.00002 0.00000 2.08861 A71 2.10147 0.00000 -0.00001 0.00001 0.00000 2.10147 A72 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 A73 2.07596 0.00000 -0.00001 0.00001 0.00000 2.07597 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06226 0.00000 0.00001 0.00000 0.00001 2.06227 A76 2.10204 0.00000 -0.00002 0.00000 -0.00001 2.10203 A77 2.11889 0.00000 0.00001 0.00000 0.00000 2.11889 A78 2.08153 0.00000 -0.00001 0.00000 -0.00001 2.08152 A79 2.11849 0.00000 0.00003 0.00000 0.00003 2.11852 A80 2.08316 0.00000 -0.00002 0.00000 -0.00002 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 -0.00002 -0.00002 2.05152 A83 2.14764 0.00000 0.00000 0.00002 0.00003 2.14767 A84 3.14092 0.00002 0.00027 -0.00018 0.00009 3.14101 A85 3.14246 -0.00001 -0.00021 -0.00006 -0.00027 3.14219 D1 0.00010 0.00000 0.00002 -0.00005 -0.00003 0.00007 D2 3.12790 0.00000 -0.00002 -0.00018 -0.00020 3.12770 D3 0.00820 0.00000 -0.00007 0.00004 -0.00002 0.00817 D4 -3.11271 0.00000 0.00001 0.00004 0.00004 -3.11267 D5 1.25631 0.00000 0.00001 -0.00012 -0.00011 1.25620 D6 -0.85769 0.00000 -0.00002 -0.00013 -0.00015 -0.85784 D7 -2.95828 0.00000 -0.00003 -0.00014 -0.00017 -2.95845 D8 0.00525 0.00000 0.00006 -0.00005 0.00001 0.00526 D9 3.08603 0.00000 0.00014 0.00008 0.00022 3.08625 D10 -0.00637 -0.00001 -0.00009 0.00000 -0.00009 -0.00646 D11 -3.14111 0.00000 -0.00001 -0.00004 -0.00005 -3.14116 D12 -3.08061 -0.00001 -0.00017 -0.00015 -0.00033 -3.08094 D13 0.06784 0.00000 -0.00010 -0.00019 -0.00029 0.06755 D14 -1.58718 0.00000 -0.00012 0.00013 0.00001 -1.58717 D15 2.55433 0.00000 -0.00020 0.00016 -0.00004 2.55429 D16 0.51029 0.00000 -0.00023 0.00015 -0.00008 0.51021 D17 1.48037 0.00000 -0.00003 0.00030 0.00027 1.48064 D18 -0.66131 0.00000 -0.00011 0.00032 0.00022 -0.66109 D19 -2.70535 -0.00001 -0.00013 0.00031 0.00018 -2.70517 D20 -0.00263 0.00000 -0.00002 0.00009 0.00008 -0.00255 D21 3.13201 0.00000 0.00001 -0.00015 -0.00014 3.13187 D22 -0.00101 0.00000 -0.00003 -0.00010 -0.00013 -0.00114 D23 -3.13552 0.00000 -0.00006 0.00015 0.00009 -3.13543 D24 0.00437 0.00001 0.00007 0.00006 0.00013 0.00450 D25 3.13880 0.00000 -0.00001 0.00010 0.00009 3.13888 D26 -0.00839 0.00000 0.00003 0.00005 0.00008 -0.00831 D27 -3.13612 0.00000 0.00007 0.00018 0.00025 -3.13588 D28 0.01512 0.00000 -0.00008 -0.00002 -0.00010 0.01502 D29 -3.13654 0.00000 -0.00008 0.00011 0.00003 -3.13651 D30 0.94800 0.00000 0.00003 -0.00023 -0.00019 0.94781 D31 3.07054 0.00000 0.00003 -0.00022 -0.00019 3.07036 D32 -1.09648 0.00000 0.00007 -0.00021 -0.00014 -1.09662 D33 3.07295 0.00000 0.00007 -0.00032 -0.00026 3.07270 D34 -1.08769 0.00000 0.00007 -0.00032 -0.00025 -1.08794 D35 1.02848 0.00000 0.00011 -0.00031 -0.00020 1.02827 D36 -1.11501 0.00000 0.00007 -0.00022 -0.00014 -1.11515 D37 1.00754 0.00000 0.00007 -0.00021 -0.00014 1.00740 D38 3.12370 0.00000 0.00011 -0.00020 -0.00009 3.12361 D39 -1.04029 0.00000 0.00008 0.00005 0.00013 -1.04016 D40 1.09140 0.00000 0.00015 0.00004 0.00020 1.09160 D41 -3.12869 0.00000 0.00009 0.00002 0.00011 -3.12858 D42 3.12960 0.00000 0.00008 0.00007 0.00015 3.12976 D43 -1.02189 0.00001 0.00015 0.00007 0.00022 -1.02167 D44 1.04121 0.00000 0.00009 0.00004 0.00013 1.04134 D45 1.02517 0.00000 0.00007 0.00007 0.00013 1.02530 D46 -3.12633 0.00001 0.00014 0.00006 0.00020 -3.12613 D47 -1.06323 0.00000 0.00007 0.00004 0.00011 -1.06312 D48 -0.02960 0.00000 -0.00012 -0.00002 -0.00014 -0.02974 D49 -3.13890 0.00000 0.00003 0.00009 0.00012 -3.13878 D50 2.04293 0.00000 -0.00016 -0.00006 -0.00022 2.04270 D51 -1.06637 0.00000 -0.00001 0.00005 0.00004 -1.06634 D52 -2.13149 0.00000 -0.00010 -0.00004 -0.00015 -2.13164 D53 1.04239 0.00000 0.00005 0.00007 0.00011 1.04251 D54 1.00586 0.00000 0.00029 -0.00013 0.00015 1.00602 D55 3.10263 -0.00001 0.00027 -0.00010 0.00017 3.10279 D56 -1.08958 -0.00001 0.00025 -0.00012 0.00013 -1.08945 D57 -1.13268 0.00001 0.00029 -0.00012 0.00017 -1.13252 D58 0.96408 0.00000 0.00026 -0.00008 0.00018 0.96426 D59 3.05506 0.00000 0.00025 -0.00011 0.00014 3.05520 D60 3.08377 0.00000 0.00032 -0.00015 0.00017 3.08393 D61 -1.10265 0.00000 0.00030 -0.00012 0.00018 -1.10247 D62 0.98833 0.00000 0.00028 -0.00014 0.00014 0.98847 D63 2.36901 0.00000 0.00000 0.00027 0.00026 2.36927 D64 -0.78770 0.00000 -0.00005 0.00013 0.00008 -0.78763 D65 -1.76557 0.00000 0.00006 0.00027 0.00033 -1.76524 D66 1.36090 0.00000 0.00002 0.00013 0.00014 1.36105 D67 0.30897 0.00000 0.00003 0.00032 0.00035 0.30932 D68 -2.84774 0.00000 -0.00002 0.00018 0.00016 -2.84758 D69 -0.01474 0.00000 0.00010 -0.00003 0.00007 -0.01467 D70 3.13778 0.00000 0.00009 -0.00016 -0.00007 3.13771 D71 3.10410 0.00000 0.00001 -0.00002 0.00000 3.10410 D72 -0.02657 0.00000 0.00001 -0.00015 -0.00014 -0.02671 D73 2.83223 0.00000 -0.00001 0.00000 -0.00001 2.83221 D74 -0.30725 0.00000 -0.00012 0.00005 -0.00007 -0.30733 D75 -0.32079 0.00000 -0.00001 0.00014 0.00013 -0.32066 D76 2.82291 0.00000 -0.00012 0.00019 0.00007 2.82298 D77 3.13229 0.00000 -0.00020 0.00009 -0.00011 3.13218 D78 -0.02826 0.00000 -0.00009 0.00013 0.00004 -0.02822 D79 -0.01140 0.00000 -0.00009 0.00004 -0.00005 -0.01146 D80 3.11123 0.00000 0.00002 0.00008 0.00010 3.11133 D81 -3.13587 0.00000 0.00015 -0.00016 -0.00001 -3.13588 D82 -0.00053 0.00000 0.00017 -0.00010 0.00007 -0.00045 D83 0.00780 0.00000 0.00004 -0.00011 -0.00007 0.00772 D84 -3.14005 0.00000 0.00007 -0.00005 0.00001 -3.14003 D85 0.00720 0.00000 0.00008 0.00005 0.00013 0.00733 D86 3.13904 0.00000 0.00010 0.00001 0.00011 3.13915 D87 -3.11569 0.00000 -0.00003 0.00001 -0.00002 -3.11571 D88 0.01615 0.00000 -0.00001 -0.00002 -0.00004 0.01611 D89 3.13855 0.00000 -0.00017 -0.00010 -0.00027 3.13828 D90 0.00070 0.00000 -0.00001 -0.00008 -0.00009 0.00062 D91 0.00668 0.00000 -0.00019 -0.00006 -0.00025 0.00643 D92 -3.13116 0.00000 -0.00002 -0.00004 -0.00007 -3.13123 D93 3.14109 0.00000 0.00012 0.00003 0.00014 3.14124 D94 0.00238 0.00000 0.00022 0.00004 0.00026 0.00264 D95 -0.00425 0.00000 -0.00005 0.00001 -0.00004 -0.00429 D96 3.14022 0.00000 0.00006 0.00002 0.00008 3.14030 D97 -0.00006 0.00000 0.00003 0.00009 0.00012 0.00006 D98 -3.13538 0.00000 0.00000 0.00003 0.00003 -3.13534 D99 3.13864 0.00000 -0.00007 0.00008 0.00001 3.13865 D100 0.00333 0.00000 -0.00010 0.00002 -0.00008 0.00325 D101 -3.10946 0.00000 0.00016 0.00006 0.00022 -3.10924 D102 0.02659 0.00000 0.00009 0.00005 0.00014 0.02674 D103 0.00158 0.00000 0.00002 -0.00004 -0.00002 0.00155 D104 3.13763 0.00000 -0.00005 -0.00005 -0.00010 3.13752 D105 -0.02251 0.00000 -0.00018 -0.00016 -0.00035 -0.02286 D106 3.10835 0.00000 -0.00016 -0.00007 -0.00023 3.10811 D107 -3.13277 0.00000 -0.00004 -0.00006 -0.00009 -3.13287 D108 -0.00191 0.00000 -0.00002 0.00004 0.00002 -0.00189 D109 3.13943 0.00000 0.00001 0.00003 0.00004 3.13947 D110 -0.00021 0.00000 -0.00001 0.00000 0.00000 -0.00021 D111 0.00342 0.00000 0.00008 0.00004 0.00012 0.00354 D112 -3.13622 0.00000 0.00006 0.00001 0.00008 -3.13614 D113 -3.14055 0.00000 -0.00003 0.00001 -0.00001 -3.14057 D114 0.00035 0.00000 -0.00005 -0.00006 -0.00011 0.00024 D115 -0.00091 0.00000 -0.00001 0.00004 0.00003 -0.00088 D116 3.13999 0.00000 -0.00004 -0.00003 -0.00007 3.13992 D117 0.00061 0.00000 0.00001 -0.00005 -0.00003 0.00058 D118 3.14113 0.00000 0.00005 -0.00001 0.00005 3.14118 D119 -3.14028 0.00000 0.00004 0.00003 0.00007 -3.14022 D120 0.00024 0.00000 0.00008 0.00007 0.00015 0.00038 D121 3.13187 0.00000 0.00002 0.00010 0.00012 3.13199 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00867 0.00000 -0.00002 0.00006 0.00004 -0.00863 D124 -3.13972 0.00000 -0.00004 -0.00003 -0.00007 -3.13979 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002501 0.000006 NO RMS Displacement 0.000457 0.000004 NO Predicted change in Energy=-2.691167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992675 7.928973 6.676328 2 9 0 -2.010334 10.812180 2.836371 3 9 0 2.406353 9.473204 -0.004875 4 8 0 1.072648 8.393254 4.466099 5 7 0 1.119946 11.165582 5.085681 6 7 0 2.149231 10.901589 5.922030 7 7 0 2.709929 12.539476 4.466991 8 7 0 -0.511122 7.358996 6.485938 9 7 0 3.787855 4.283548 11.981302 10 6 0 3.073717 11.749947 5.512182 11 6 0 1.474642 12.137294 4.226834 12 6 0 -0.104050 10.395529 5.143530 13 6 0 -0.064947 9.168791 4.191088 14 6 0 -1.365330 8.318831 4.370974 15 6 0 -1.373474 7.103124 3.432996 16 6 0 -1.498760 7.859530 5.799479 17 6 0 -2.208980 7.237777 8.040256 18 6 0 -0.890696 7.008891 7.765249 19 6 0 2.996971 4.746200 11.270345 20 6 0 0.109871 6.431231 8.681761 21 6 0 -0.108232 6.401430 10.064489 22 6 0 0.832672 5.846607 10.916985 23 6 0 2.017201 5.318439 10.390897 24 6 0 2.250969 5.350831 9.011921 25 6 0 1.300654 5.904401 8.168202 26 6 0 0.059879 9.652987 2.749079 27 6 0 1.184833 9.327149 1.993623 28 6 0 1.308788 9.802364 0.698215 29 6 0 0.347468 10.603151 0.104260 30 6 0 -0.780468 10.934566 0.846627 31 6 0 -0.902716 10.458532 2.140690 32 1 0 4.042536 11.805670 5.987965 33 1 0 0.810665 12.515873 3.463109 34 1 0 0.910006 7.951427 5.318687 35 1 0 -2.220313 8.956084 4.134738 36 1 0 -2.757210 7.024447 8.945678 37 1 0 -1.011240 6.829423 10.485708 38 1 0 0.658321 5.828932 11.986607 39 1 0 3.169839 4.942097 8.607394 40 1 0 1.475651 5.926000 7.099077 41 1 0 1.959083 8.707834 2.425973 42 1 0 0.479278 10.957565 -0.910754 43 1 0 -1.564514 11.557919 0.433747 44 1 0 -0.943728 11.046344 4.897666 45 1 0 -0.211561 10.060553 6.175565 46 1 0 -0.493260 6.482676 3.613802 47 1 0 -2.269230 6.500620 3.600157 48 1 0 -1.365528 7.425134 2.389289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901342 0.000000 3 F 8.727694 5.419655 0.000000 4 O 4.650540 4.244054 4.789016 0.000000 5 N 5.469867 3.870780 5.516589 2.841113 0.000000 6 N 5.987036 5.179890 6.102016 3.093624 1.352257 7 N 7.658825 5.284255 5.430633 4.457785 2.190527 8 N 2.553277 5.243230 7.423759 2.767267 4.371636 9 N 9.349196 12.644042 13.134288 8.985561 10.100976 10 C 7.263345 5.821249 6.005569 4.045486 2.083412 11 C 6.608094 3.979243 5.086534 3.773153 1.344489 12 C 4.096037 3.021672 5.801628 2.419222 1.447237 13 C 4.035487 2.884530 4.879150 1.403999 2.488261 14 C 2.848666 2.997971 5.891200 2.440968 3.845958 15 C 3.717936 3.810335 5.632347 2.952161 5.045005 16 C 1.733629 4.214246 7.179442 2.945318 4.277512 17 C 1.718205 6.316347 9.540575 4.987866 5.936237 18 C 2.539806 6.325538 8.793077 4.081123 5.338618 19 C 8.192123 11.532611 12.240261 7.956241 9.109432 20 C 3.986324 7.606351 9.486047 4.748502 6.030433 21 C 4.704576 8.678618 10.823633 6.058367 6.999578 22 C 6.078873 9.901309 11.615323 6.939519 7.897983 23 C 6.761048 10.172173 11.202036 6.741654 7.946035 24 C 6.292663 9.280219 9.915681 5.595469 7.106751 25 C 4.975665 7.967268 8.986552 4.466759 6.100378 26 C 5.264370 2.374263 3.622504 2.358132 2.978489 27 C 6.429168 3.622794 2.346793 2.645352 3.597898 28 C 7.599343 4.075292 1.344371 4.029679 4.598248 29 C 7.842185 3.614879 2.351106 4.943195 5.072239 30 C 6.921912 2.342355 3.607834 4.795090 4.651292 31 C 5.598090 1.354938 4.065004 3.684422 3.641985 32 H 8.062060 6.896144 6.635634 4.772934 3.124958 33 H 6.769773 3.354610 4.881698 4.250954 2.133466 34 H 4.132144 4.782697 5.735432 0.973945 3.229421 35 H 2.848014 2.274850 6.229755 3.357108 4.116248 36 H 2.454294 7.226921 10.619379 6.050460 6.861553 37 H 4.432434 8.681757 11.345566 6.559257 7.246000 38 H 6.777831 10.755524 12.654326 7.956472 8.735886 39 H 7.115266 9.726087 9.761405 5.784377 7.438837 40 H 4.914932 7.361896 7.994686 3.630747 5.624368 41 H 6.572066 4.511426 2.587444 2.246518 3.717354 42 H 8.876409 4.501138 2.595681 5.986512 6.034149 43 H 7.360619 2.554893 4.506242 5.764512 5.385233 44 H 4.132774 2.332685 6.142698 3.360195 2.075649 45 H 3.539631 3.866619 6.737678 2.711338 2.044956 46 H 4.209266 4.653012 5.517775 2.613195 5.167057 47 H 3.467910 4.386337 6.610113 3.937013 5.954424 48 H 4.613043 3.476743 4.914641 3.345908 5.238230 6 7 8 9 10 6 N 0.000000 7 N 2.261459 0.000000 8 N 4.466031 6.425628 0.000000 9 N 9.121312 11.215487 7.624868 0.000000 10 C 1.319986 1.359457 5.751497 9.904879 0.000000 11 C 2.203571 1.321121 5.646144 11.276704 2.087869 12 C 2.437095 3.601763 3.344891 9.962849 3.473983 13 C 3.301716 4.374652 2.956479 9.969810 4.273040 14 C 4.629098 5.867777 2.474677 10.037725 5.725387 15 C 5.747441 6.877300 3.182700 10.376072 6.759696 16 C 4.751523 6.433544 1.302761 8.885431 6.010443 17 C 6.074899 8.066716 2.305063 7.760241 7.393086 18 C 5.271784 7.377695 1.379596 6.862321 6.578031 19 C 8.198289 10.349066 6.482589 1.159744 9.067237 20 C 5.635530 7.863539 2.463335 5.387679 6.864354 21 C 6.519780 8.772094 3.726296 4.831055 7.710702 22 C 7.227430 9.482670 4.871066 3.508423 8.311655 23 C 7.152606 9.365678 5.079862 2.595304 8.141400 24 C 6.353635 8.517256 4.247642 3.509749 7.339875 25 C 5.544119 7.727175 2.868517 4.832502 6.660976 26 C 3.999002 4.278529 4.421827 11.312057 4.595128 27 C 4.340657 4.331571 5.189488 11.487705 4.670984 28 C 5.403969 4.864016 6.540632 12.802780 5.484737 29 C 6.097693 5.325787 7.210238 13.886604 6.163862 30 C 5.860370 5.278792 6.682744 13.750876 6.106307 31 C 4.879468 4.774223 5.351790 12.528749 5.370915 32 H 2.099123 2.151203 6.384097 9.621189 1.080780 33 H 3.231712 2.148381 6.121927 12.214518 3.147498 34 H 3.256248 5.001530 1.932112 8.131777 4.375824 35 H 5.106105 6.103964 3.316650 10.931571 6.142457 36 H 6.946066 8.964586 3.347709 7.717863 8.253421 37 H 6.884640 9.092677 4.065554 5.634678 8.101506 38 H 8.045728 10.285189 5.828040 3.490304 9.100040 39 H 6.615766 8.664561 4.887888 3.492691 7.479064 40 H 5.157095 7.224222 2.525211 5.646243 6.244230 41 H 4.131722 4.405792 4.940101 10.687517 4.474544 42 H 7.034118 6.033108 8.285025 14.889402 6.972309 43 H 6.659123 5.958303 7.441075 14.659821 6.880448 44 H 3.261391 3.970408 4.038105 10.876635 4.124628 45 H 2.518920 4.195163 2.735777 9.114587 3.753289 46 H 5.642470 6.904577 3.002903 9.652936 6.638624 47 H 6.654504 7.874720 3.486472 10.575788 7.730353 48 H 6.076143 6.861683 4.185322 11.332856 6.939983 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344192 1.553564 0.000000 14 C 4.760975 2.549578 1.563901 0.000000 15 C 5.838220 3.921390 2.560064 1.535517 0.000000 16 C 5.441837 2.967621 2.521290 1.506449 2.487588 17 C 7.219177 4.774217 4.810591 3.917148 4.684341 18 C 6.664512 4.354485 4.256953 3.669104 4.360089 19 C 10.322635 8.892081 8.891036 8.910369 9.277926 20 C 7.366690 5.317941 5.262218 4.931748 5.495570 21 C 8.335697 6.337877 6.492842 6.137820 6.787483 22 C 9.205596 7.409651 7.555152 7.334396 7.902912 23 C 9.207976 7.603382 7.589347 7.528834 7.943184 24 C 8.340013 6.779346 6.571203 6.589767 6.879791 25 C 7.376558 5.593931 5.323396 5.230285 5.568669 26 C 3.218244 2.512297 1.526243 2.538058 3.004005 27 C 3.601129 3.567152 2.532959 3.629303 3.682800 28 C 4.234449 4.701998 3.806406 4.779220 4.686092 29 C 4.540896 5.063716 4.350821 5.133872 5.127603 30 C 4.237673 4.383090 3.849071 4.427771 4.660569 31 C 3.580792 3.107875 2.563088 3.125141 3.626353 32 H 3.131395 4.460465 5.201280 6.634586 7.614130 33 H 1.080492 2.855937 3.535479 4.813973 5.836885 34 H 4.362618 2.651909 1.924575 2.492048 3.080541 35 H 4.876604 2.751042 2.166569 1.092197 2.154772 36 H 8.143542 5.732345 5.869635 4.953855 5.684240 37 H 8.574766 6.486831 6.781619 6.303467 7.067311 38 H 10.033737 8.262125 8.511632 8.263935 8.883469 39 H 8.592663 7.242694 6.916107 7.065221 7.217072 40 H 6.843241 5.127993 4.620123 4.608618 4.789916 41 H 3.903713 3.806566 2.724851 3.871185 3.833422 42 H 5.364450 6.108233 5.433662 6.185640 6.095701 43 H 4.894860 5.066178 4.698324 5.102266 5.373750 44 H 2.736550 1.090445 2.190140 2.809712 4.228348 45 H 3.309635 1.090350 2.180569 2.760675 4.197394 46 H 6.018567 4.219239 2.780635 2.169166 1.091982 47 H 6.795690 4.715965 3.511011 2.171885 1.092398 48 H 5.800654 4.242690 2.824594 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431475 0.000000 18 C 2.226562 1.365975 0.000000 19 C 7.735294 6.613875 5.702580 0.000000 20 C 3.596565 2.537540 1.474727 4.227936 0.000000 21 C 4.716983 3.034821 2.503551 3.719698 1.400141 22 C 5.972964 4.411640 3.775492 2.453558 2.420837 23 C 6.316664 5.202881 4.267028 1.435560 2.792376 24 C 5.538395 4.939214 3.764759 2.454093 2.420861 25 C 4.155730 3.756566 2.486822 3.720512 1.399735 26 C 3.866624 6.243197 5.749504 10.262311 6.751216 27 C 4.882635 7.241907 6.556966 10.503642 7.367026 28 C 6.138390 8.535653 7.911017 11.839962 8.748654 29 C 6.585707 8.991173 8.552339 12.884300 9.541221 30 C 5.873886 8.213111 7.955526 12.697196 9.080862 31 C 4.527342 6.847224 6.598169 11.453772 7.747909 32 H 6.805403 8.009931 7.106659 8.878787 7.183800 33 H 5.698561 7.610968 7.192349 11.229455 8.046633 34 H 2.457999 4.200512 3.180655 7.074682 3.776437 35 H 2.120008 4.266823 4.328978 9.790815 5.699128 36 H 3.489932 1.079748 2.208513 6.610981 2.939678 37 H 4.822814 2.753465 2.729036 4.584891 2.160942 38 H 6.859801 5.077395 4.648830 2.674812 3.403757 39 H 6.179936 5.875668 4.633443 2.675736 3.403888 40 H 3.778176 4.022820 2.686269 4.594106 2.150698 41 H 4.904777 7.145207 6.286137 9.746520 6.909225 42 H 7.650992 10.059032 9.630258 13.903200 10.613223 43 H 6.517169 8.771427 8.654398 13.588175 9.854756 44 H 3.358141 5.097246 4.952461 9.789380 6.060422 45 H 2.577368 3.928717 3.507272 8.030803 4.422252 46 H 2.771993 4.807012 4.203495 8.591839 5.103981 47 H 2.697644 4.501279 4.416638 9.467980 5.611385 48 H 3.440327 5.716637 5.412917 10.250913 6.539101 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407670 1.399585 0.000000 24 C 2.788814 2.426237 1.399025 0.000000 25 C 2.414105 2.788935 2.407731 1.386146 0.000000 26 C 8.007253 9.044359 9.000933 7.907756 6.705096 27 C 8.681632 9.584601 9.342206 8.136600 7.060740 28 C 10.064860 10.968043 10.703062 9.477424 8.425847 29 C 10.819810 11.822654 11.684652 10.514590 9.381576 30 C 10.294183 11.397441 11.421949 10.346001 9.123545 31 C 8.937443 10.065028 10.149502 9.124043 7.869298 32 H 7.940575 8.373106 8.097652 7.349760 6.862676 33 H 9.044833 10.001993 10.062457 9.176144 8.129548 34 H 5.095286 5.981404 5.821153 4.711821 3.530249 35 H 6.793313 8.061541 8.386210 7.535060 6.162695 36 H 2.942273 4.261527 5.272013 5.280836 4.280798 37 H 1.084448 2.133527 3.385781 3.873020 3.401669 38 H 2.147066 1.083882 2.157185 3.407911 3.872790 39 H 3.872793 3.408035 2.156639 1.083987 2.147737 40 H 3.395348 3.872486 3.390942 2.142641 1.083567 41 H 8.242586 9.030654 8.656292 7.397931 6.423858 42 H 11.897878 12.889616 12.723689 11.534029 10.422886 43 H 11.020949 12.176365 12.284325 11.254818 9.999662 44 H 6.997810 8.150158 8.470631 7.718293 6.494092 45 H 5.340748 6.428750 6.724883 6.024155 4.850875 46 H 6.462679 7.449776 7.320306 6.160484 4.929005 47 H 6.816696 7.974052 8.116970 7.144327 5.828086 48 H 7.844582 8.946811 8.939058 7.825665 6.543469 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405854 1.385380 0.000000 29 C 2.824994 2.428797 1.384982 0.000000 30 C 2.442939 2.786000 2.380944 1.390391 0.000000 31 C 1.394858 2.378974 2.720669 2.393934 1.384251 32 H 5.566506 5.501300 6.282363 7.051069 7.103066 33 H 3.044608 3.530914 3.905880 3.892933 3.446479 34 H 3.197015 3.608905 4.993372 5.876933 5.635259 35 H 2.757716 4.039441 4.998043 5.054808 4.098684 36 H 7.296783 8.317044 9.605718 10.030794 9.208212 37 H 8.305133 9.120136 10.488848 11.129312 10.479377 38 H 10.015660 10.600682 11.984952 12.809370 12.338426 39 H 8.135367 8.179908 9.467884 10.597952 10.570908 40 H 5.900621 6.141503 7.484991 8.489759 8.322796 41 H 2.145854 1.081638 2.146166 3.402922 3.867532 42 H 3.907966 3.404624 2.147406 1.083160 2.162378 43 H 3.410012 3.868909 3.377540 2.162365 1.083405 44 H 2.750472 3.989972 4.925110 4.984010 4.055868 45 H 3.461299 4.469501 5.690298 6.121084 5.430021 46 H 3.332354 3.678588 4.771620 5.477410 5.249673 47 H 4.010798 4.743498 5.667892 5.991591 5.427542 48 H 2.669187 3.206018 3.957640 4.272646 3.877913 31 32 33 34 35 31 C 0.000000 32 H 6.408730 0.000000 33 H 2.986155 4.162244 0.000000 34 H 4.435223 5.011573 4.928205 0.000000 35 H 2.823055 7.125859 4.723347 3.494277 0.000000 36 H 7.844741 8.822965 8.540729 5.240499 5.211970 37 H 9.100634 8.398415 9.218023 5.625672 6.805834 38 H 10.991456 9.119101 10.834592 7.002105 8.928463 39 H 9.425233 7.398084 9.454705 4.997850 8.072824 40 H 7.126436 6.511067 7.555720 2.755376 5.623955 41 H 3.366930 5.159957 4.110435 3.168676 4.522041 42 H 3.386776 7.810789 4.654978 6.930247 6.062236 43 H 2.135481 7.896184 3.966886 6.556880 4.571318 44 H 2.819242 5.160248 2.700994 3.632093 2.565329 45 H 4.112943 4.601952 3.798810 2.537826 3.069187 46 H 4.259712 7.385416 6.174334 2.651985 3.061346 47 H 4.434239 8.583914 6.759276 3.894321 2.513459 48 H 3.078555 7.834968 5.639550 3.746520 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.336266 0.000000 38 H 4.726770 2.457867 0.000000 39 H 6.291305 4.956963 4.302706 0.000000 40 H 4.746961 4.297682 4.956349 2.472520 0.000000 41 H 8.220934 8.792643 10.069050 7.338710 5.459873 42 H 11.094752 12.212393 13.880808 11.576705 9.511404 43 H 9.717400 11.122352 13.085520 11.532203 9.240549 44 H 5.987552 7.000943 8.946565 8.242897 6.075980 45 H 4.834439 5.445826 7.240961 6.598958 4.560054 46 H 5.817894 6.900119 8.476873 6.381821 4.041490 47 H 5.393248 7.007244 8.908101 7.555454 5.157206 48 H 6.714430 8.126032 9.937420 8.087017 5.701035 41 42 43 44 45 41 H 0.000000 42 H 4.287757 0.000000 43 H 4.950524 2.518967 0.000000 44 H 4.472607 5.980851 4.535819 0.000000 45 H 4.538830 7.176197 6.086137 1.772253 0.000000 46 H 3.517990 6.437551 6.084277 4.762174 4.409444 47 H 4.912141 6.911365 6.008249 4.909592 4.851789 48 H 3.563664 5.174133 4.576423 4.425272 4.755308 46 47 48 46 H 0.000000 47 H 1.776113 0.000000 48 H 1.774404 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320528 0.0729816 0.0655343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5126244139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4701703483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000327 -0.000118 0.000150 Rot= 1.000000 0.000005 0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3671 3581. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543456 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000004875 0.000002180 2 9 0.000001622 0.000004376 0.000007803 3 9 -0.000003692 0.000002188 0.000001172 4 8 -0.000011743 -0.000002434 0.000000863 5 7 -0.000004860 0.000011935 -0.000000934 6 7 0.000002435 -0.000015262 0.000008697 7 7 -0.000004138 -0.000017033 -0.000006229 8 7 0.000001420 0.000000183 -0.000019229 9 7 0.000032927 -0.000023640 0.000019642 10 6 -0.000005247 0.000022563 0.000006206 11 6 0.000018215 0.000005171 0.000002249 12 6 0.000018147 0.000013892 -0.000008238 13 6 0.000002424 -0.000003681 -0.000012102 14 6 -0.000000391 0.000001818 0.000010333 15 6 -0.000008987 0.000013344 0.000002874 16 6 0.000009991 -0.000006981 -0.000007165 17 6 -0.000000863 0.000000024 0.000004191 18 6 -0.000004169 0.000003319 0.000009065 19 6 -0.000026072 0.000013948 -0.000012387 20 6 -0.000003350 0.000000225 -0.000006736 21 6 -0.000005373 -0.000002734 0.000006140 22 6 -0.000005159 0.000003682 0.000004476 23 6 0.000000245 -0.000002773 -0.000004208 24 6 0.000001416 -0.000005949 -0.000007187 25 6 0.000001396 0.000004482 -0.000006099 26 6 0.000008860 0.000006933 0.000001874 27 6 0.000001036 0.000001921 -0.000006381 28 6 0.000009041 -0.000018721 0.000017613 29 6 -0.000000292 0.000013318 -0.000006806 30 6 -0.000003756 0.000002704 -0.000006269 31 6 -0.000007381 -0.000011204 0.000012836 32 1 0.000001694 -0.000006995 -0.000006624 33 1 -0.000002301 0.000000466 0.000002543 34 1 0.000003005 0.000001104 -0.000007148 35 1 -0.000000554 -0.000004878 0.000001240 36 1 -0.000006767 0.000003394 0.000005291 37 1 0.000006664 -0.000000325 0.000000555 38 1 0.000000667 -0.000000611 -0.000002668 39 1 -0.000004656 -0.000000931 -0.000001194 40 1 -0.000002087 0.000001434 -0.000003091 41 1 -0.000002821 0.000001221 -0.000003669 42 1 -0.000001518 -0.000000356 -0.000001633 43 1 0.000000243 0.000001918 0.000001498 44 1 -0.000004050 -0.000005008 0.000002039 45 1 0.000000010 -0.000001629 0.000002321 46 1 -0.000000243 -0.000001787 0.000002850 47 1 0.000000481 0.000000485 -0.000000176 48 1 -0.000001254 0.000001758 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032927 RMS 0.000008045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043969 RMS 0.000005400 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= -6.31D-09 DEPred=-2.69D-08 R= 2.35D-01 Trust test= 2.35D-01 RLast= 1.71D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00007 0.00135 0.00185 0.00245 Eigenvalues --- 0.00481 0.00576 0.00636 0.00817 0.00949 Eigenvalues --- 0.01089 0.01204 0.01458 0.01509 0.01772 Eigenvalues --- 0.01838 0.01859 0.01914 0.02011 0.02055 Eigenvalues --- 0.02118 0.02146 0.02150 0.02192 0.02197 Eigenvalues --- 0.02241 0.02272 0.02368 0.02394 0.02569 Eigenvalues --- 0.02762 0.02808 0.03035 0.03619 0.03830 Eigenvalues --- 0.04074 0.04178 0.04420 0.04596 0.04658 Eigenvalues --- 0.05020 0.05267 0.05518 0.05877 0.06289 Eigenvalues --- 0.06950 0.07348 0.07754 0.08423 0.09492 Eigenvalues --- 0.10647 0.11600 0.12389 0.12730 0.12848 Eigenvalues --- 0.13271 0.13812 0.14126 0.14464 0.14793 Eigenvalues --- 0.15372 0.15474 0.15540 0.15841 0.15925 Eigenvalues --- 0.16143 0.16392 0.16782 0.17511 0.18592 Eigenvalues --- 0.19034 0.20199 0.20358 0.21084 0.21649 Eigenvalues --- 0.21865 0.22059 0.22413 0.22581 0.23036 Eigenvalues --- 0.23776 0.24576 0.24734 0.25305 0.25892 Eigenvalues --- 0.26152 0.26714 0.28002 0.28296 0.28863 Eigenvalues --- 0.29823 0.30645 0.31312 0.32875 0.33121 Eigenvalues --- 0.33598 0.34134 0.34536 0.34556 0.34695 Eigenvalues --- 0.34878 0.35237 0.35332 0.35395 0.35541 Eigenvalues --- 0.35608 0.35796 0.36023 0.36233 0.36404 Eigenvalues --- 0.36925 0.37510 0.37654 0.37962 0.38910 Eigenvalues --- 0.39789 0.40935 0.41789 0.42539 0.43066 Eigenvalues --- 0.43478 0.44001 0.45555 0.45947 0.47029 Eigenvalues --- 0.47430 0.47703 0.47964 0.48229 0.48762 Eigenvalues --- 0.50104 0.50708 0.52441 0.53137 0.55464 Eigenvalues --- 0.59290 0.62222 1.10454 Eigenvalue 1 is 1.67D-08 Eigenvector: D63 D64 D67 D65 D68 1 0.32140 0.29977 0.27203 0.26574 0.25039 D66 D15 D16 D74 D50 1 0.24410 0.18611 0.18446 -0.16022 -0.15911 Eigenvalue 2 is 7.03D-05 Eigenvector: D75 D66 D73 D65 D76 1 -0.28079 0.21496 -0.21173 0.20532 -0.19986 D68 D36 D33 D67 D37 1 0.16907 0.16801 0.15964 0.15943 0.15809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-1.31725691D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.01986 -0.01352 -0.01020 0.73483 0.30875 Iteration 1 RMS(Cart)= 0.00031388 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 3.27608 0.00001 0.00002 0.00000 0.00002 3.27610 R2 3.24694 0.00000 0.00001 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 0.00000 2.56046 R4 2.54049 0.00000 -0.00001 0.00001 0.00000 2.54049 R5 2.65317 -0.00001 -0.00002 0.00000 -0.00002 2.65315 R6 1.84049 -0.00001 -0.00002 0.00000 -0.00002 1.84047 R7 2.55540 0.00000 0.00003 -0.00001 0.00002 2.55542 R8 2.54072 0.00000 0.00000 -0.00001 -0.00001 2.54071 R9 2.73488 0.00000 -0.00002 0.00001 0.00000 2.73488 R10 2.49441 0.00001 0.00002 0.00000 0.00002 2.49443 R11 2.56900 0.00000 -0.00001 0.00000 -0.00002 2.56898 R12 2.49656 -0.00001 -0.00003 0.00001 -0.00002 2.49654 R13 2.46186 -0.00001 -0.00002 0.00000 -0.00002 2.46184 R14 2.60706 0.00001 0.00004 0.00001 0.00005 2.60711 R15 2.19160 0.00004 0.00004 0.00000 0.00003 2.19163 R16 2.04238 0.00000 -0.00001 0.00000 -0.00001 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93581 0.00001 0.00003 0.00002 0.00005 2.93586 R19 2.06064 0.00000 0.00000 -0.00001 0.00000 2.06064 R20 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95535 0.00001 0.00004 0.00000 0.00003 2.95538 R22 2.88418 -0.00001 -0.00004 -0.00001 -0.00006 2.88413 R23 2.90171 -0.00001 -0.00003 0.00000 -0.00003 2.90168 R24 2.84678 -0.00001 -0.00004 0.00000 -0.00004 2.84674 R25 2.06395 0.00000 -0.00001 0.00001 -0.00001 2.06395 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00001 0.00000 2.58131 R30 2.04043 0.00001 0.00002 0.00000 0.00002 2.04045 R31 2.78683 0.00000 -0.00001 0.00000 -0.00002 2.78681 R32 2.71282 0.00001 0.00003 0.00000 0.00003 2.71285 R33 2.64588 0.00001 0.00001 0.00000 0.00002 2.64590 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00002 2.04929 R37 2.64483 0.00001 0.00002 0.00001 0.00002 2.64486 R38 2.04824 0.00000 -0.00001 0.00000 -0.00001 2.04823 R39 2.64377 0.00001 0.00002 0.00001 0.00003 2.64380 R40 2.61944 0.00000 0.00000 0.00001 0.00001 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63590 -0.00001 -0.00002 0.00000 -0.00002 2.63588 R45 2.61799 -0.00001 -0.00004 -0.00001 -0.00005 2.61794 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61724 0.00001 0.00004 0.00001 0.00005 2.61728 R48 2.62746 0.00001 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61585 0.00001 0.00003 0.00001 0.00004 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00001 0.00001 0.00001 0.00002 1.56316 A2 1.86163 0.00001 0.00005 -0.00003 0.00002 1.86165 A3 1.91280 0.00000 0.00000 0.00001 0.00002 1.91281 A4 2.11198 0.00000 -0.00003 0.00001 -0.00002 2.11196 A5 2.25649 0.00000 0.00002 -0.00002 0.00000 2.25649 A6 1.78809 -0.00001 -0.00002 -0.00001 -0.00003 1.78807 A7 1.78562 0.00000 0.00001 0.00000 0.00001 1.78563 A8 1.95794 0.00000 -0.00001 0.00000 -0.00002 1.95792 A9 2.00927 0.00000 0.00001 0.00000 0.00001 2.00928 A10 2.12266 0.00000 0.00000 0.00000 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14436 0.00000 -0.00003 0.00000 -0.00003 2.14433 A14 2.20982 0.00000 0.00002 0.00001 0.00004 2.20986 A15 1.95450 0.00002 0.00009 0.00000 0.00008 1.95458 A16 1.90146 0.00000 0.00006 0.00000 0.00006 1.90152 A17 1.85948 0.00000 -0.00001 0.00001 0.00000 1.85948 A18 1.93096 -0.00001 -0.00005 0.00000 -0.00006 1.93090 A19 1.91790 0.00000 -0.00005 -0.00001 -0.00006 1.91784 A20 1.89742 0.00000 -0.00003 0.00001 -0.00002 1.89739 A21 1.91397 0.00001 0.00003 0.00000 0.00003 1.91400 A22 1.92942 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86925 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91528 0.00000 -0.00002 0.00001 -0.00001 1.91526 A25 1.90793 0.00000 0.00001 -0.00001 0.00000 1.90793 A26 1.92741 0.00000 0.00000 0.00001 0.00001 1.92742 A27 1.94383 0.00000 0.00000 0.00001 0.00000 1.94383 A28 1.92669 0.00001 0.00002 0.00002 0.00004 1.92672 A29 1.88486 0.00000 0.00004 0.00000 0.00004 1.88489 A30 1.91494 0.00000 0.00000 -0.00001 -0.00002 1.91492 A31 1.90251 0.00000 -0.00004 -0.00001 -0.00005 1.90246 A32 1.88984 0.00000 -0.00001 -0.00001 -0.00002 1.88982 A33 1.92243 0.00000 0.00000 0.00001 0.00001 1.92243 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92863 0.00000 0.00002 0.00000 0.00002 1.92865 A36 1.89891 0.00000 -0.00003 -0.00001 -0.00005 1.89886 A37 1.89637 0.00000 0.00000 0.00001 0.00002 1.89639 A38 1.89102 0.00000 0.00000 -0.00001 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 -0.00003 -0.00003 2.14564 A41 2.15275 0.00000 0.00000 0.00003 0.00003 2.15278 A42 1.92600 -0.00001 -0.00002 -0.00001 -0.00003 1.92597 A43 2.11010 0.00000 -0.00003 0.00000 -0.00003 2.11007 A44 2.24686 0.00001 0.00005 0.00001 0.00006 2.24692 A45 1.99292 0.00001 0.00002 0.00001 0.00003 1.99295 A46 2.08178 -0.00002 -0.00006 -0.00001 -0.00006 2.08172 A47 2.20844 0.00001 0.00004 0.00000 0.00003 2.20847 A48 2.11344 0.00001 0.00005 -0.00001 0.00004 2.11348 A49 2.09048 -0.00002 -0.00005 0.00000 -0.00005 2.09043 A50 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10006 0.00000 0.00001 -0.00001 0.00000 2.10006 A53 2.07659 0.00000 -0.00001 0.00001 0.00000 2.07659 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A55 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A56 2.09547 0.00000 0.00001 0.00001 0.00001 2.09548 A57 2.09184 0.00000 0.00004 0.00001 0.00005 2.09188 A58 2.09327 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-0.00007 -0.00002 -0.00009 0.00029 D121 3.13199 0.00000 -0.00011 -0.00003 -0.00014 3.13185 D122 0.00083 0.00000 -0.00001 0.00001 -0.00001 0.00083 D123 -0.00863 0.00000 -0.00006 -0.00002 -0.00008 -0.00871 D124 -3.13979 0.00000 0.00003 0.00002 0.00005 -3.13974 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001459 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-2.170285D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992707 7.928783 6.676243 2 9 0 -2.010235 10.812038 2.836409 3 9 0 2.406629 9.473159 -0.004644 4 8 0 1.072696 8.393241 4.466215 5 7 0 1.119828 11.165850 5.085674 6 7 0 2.149204 10.902042 5.921986 7 7 0 2.709571 12.539902 4.466777 8 7 0 -0.511109 7.358981 6.485988 9 7 0 3.787923 4.282869 11.980836 10 6 0 3.073521 11.750551 5.512035 11 6 0 1.474330 12.137541 4.226733 12 6 0 -0.104015 10.395564 5.143603 13 6 0 -0.064866 9.168793 4.191166 14 6 0 -1.365275 8.318836 4.371021 15 6 0 -1.373473 7.103209 3.432962 16 6 0 -1.498735 7.859419 5.799467 17 6 0 -2.209040 7.237776 8.040285 18 6 0 -0.890736 7.008957 7.765332 19 6 0 2.996934 4.745795 11.270143 20 6 0 0.109835 6.431294 8.681823 21 6 0 -0.108045 6.401786 10.064602 22 6 0 0.832862 5.846860 10.917031 23 6 0 2.017149 5.318242 10.390820 24 6 0 2.250703 5.350378 9.011786 25 6 0 1.300420 5.904130 8.168143 26 6 0 0.060031 9.652959 2.749184 27 6 0 1.185025 9.327113 1.993789 28 6 0 1.309006 9.802264 0.698385 29 6 0 0.347664 10.603002 0.104344 30 6 0 -0.780358 10.934336 0.846629 31 6 0 -0.902629 10.458358 2.140730 32 1 0 4.042412 11.806354 5.987655 33 1 0 0.810208 12.515982 3.463064 34 1 0 0.910013 7.951370 5.318760 35 1 0 -2.220270 8.956083 4.134828 36 1 0 -2.757329 7.024553 8.945709 37 1 0 -1.010844 6.830119 10.485902 38 1 0 0.658684 5.829429 11.986681 39 1 0 3.169377 4.941325 8.607155 40 1 0 1.475253 5.925584 7.098986 41 1 0 1.959277 8.707835 2.426169 42 1 0 0.479476 10.957347 -0.910695 43 1 0 -1.564418 11.557621 0.433674 44 1 0 -0.943878 11.046177 4.897838 45 1 0 -0.211375 10.060530 6.175639 46 1 0 -0.493371 6.482609 3.613836 47 1 0 -2.269312 6.500790 3.599986 48 1 0 -1.365376 7.425274 2.389273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901299 0.000000 3 F 8.727667 5.419674 0.000000 4 O 4.650532 4.243973 4.788964 0.000000 5 N 5.470051 3.870616 5.516557 2.841357 0.000000 6 N 5.987355 5.179751 6.101878 3.093900 1.352268 7 N 7.658990 5.283955 5.430496 4.458043 2.190510 8 N 2.553273 5.243130 7.423695 2.767240 4.371851 9 N 9.349243 12.643941 13.133880 8.985386 10.101357 10 C 7.263637 5.821028 6.005415 4.045809 2.083406 11 C 6.608189 3.978964 5.086518 3.773386 1.344483 12 C 4.096161 3.021633 5.801604 2.419256 1.447234 13 C 4.035528 2.884456 4.879113 1.403986 2.488349 14 C 2.848635 2.997843 5.891194 2.440964 3.846031 15 C 3.717844 3.810086 5.632314 2.952209 5.045102 16 C 1.733638 4.214178 7.179396 2.945299 4.277716 17 C 1.718208 6.316265 9.540557 4.987873 5.936401 18 C 2.539779 6.325424 8.793033 4.081113 5.338791 19 C 8.192139 11.532516 12.239985 7.956130 9.109791 20 C 3.986301 7.606214 9.485933 4.748441 6.030621 21 C 4.704676 8.678446 10.823430 6.058216 6.999550 22 C 6.078953 9.901144 11.615067 6.939353 7.898020 23 C 6.761041 10.172057 11.201816 6.741554 7.946337 24 C 6.292558 9.280119 9.915525 5.595439 7.107246 25 C 4.975533 7.967144 8.986441 4.466745 6.100814 26 C 5.264388 2.374252 3.622488 2.358086 2.978455 27 C 6.429164 3.622802 2.346781 2.645302 3.597910 28 C 7.599306 4.075310 1.344372 4.029606 4.598202 29 C 7.842154 3.614908 2.351119 4.943139 5.072148 30 C 6.921867 2.342388 3.607851 4.795036 4.651216 31 C 5.598040 1.354935 4.065026 3.684358 3.641918 32 H 8.062420 6.895909 6.635302 4.773189 3.124951 33 H 6.769718 3.354254 4.881837 4.251141 2.133445 34 H 4.132130 4.782607 5.735358 0.973935 3.229741 35 H 2.847945 2.274769 6.229831 3.357116 4.116239 36 H 2.454285 7.226807 10.619366 6.050477 6.861673 37 H 4.432646 8.681544 11.345322 6.559049 7.245742 38 H 6.777957 10.755324 12.654009 7.956252 8.735785 39 H 7.115098 9.726005 9.761270 5.784392 7.439502 40 H 4.914691 7.361768 7.994642 3.630822 5.624957 41 H 6.572077 4.511429 2.587411 2.246504 3.717456 42 H 8.876367 4.501174 2.595701 5.986461 6.034068 43 H 7.360580 2.554953 4.506253 5.764465 5.385143 44 H 4.132623 2.332688 6.142850 3.360199 2.075688 45 H 3.539882 3.866667 6.737569 2.711240 2.044958 46 H 4.209089 4.652872 5.517860 2.613356 5.167345 47 H 3.467827 4.386004 6.610049 3.937098 5.954521 48 H 4.613008 3.476484 4.914539 3.345869 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466390 6.425880 0.000000 9 N 9.121870 11.216172 7.624794 0.000000 10 C 1.319996 1.359448 5.751873 9.905657 0.000000 11 C 2.203587 1.321111 5.646312 11.277176 2.087864 12 C 2.437088 3.601742 3.344931 9.962931 3.473971 13 C 3.301817 4.374681 2.956478 9.969713 4.273130 14 C 4.629256 5.867788 2.474674 10.037618 5.725513 15 C 5.747663 6.877329 3.182776 10.375957 6.759889 16 C 4.751844 6.433725 1.302750 8.885370 6.010745 17 C 6.075223 8.066922 2.305103 7.760347 7.393419 18 C 5.272122 7.377942 1.379621 6.862353 6.578404 19 C 8.198829 10.349708 6.482534 1.159762 9.067981 20 C 5.635895 7.863862 2.463304 5.387721 6.864801 21 C 6.519873 8.772176 3.726279 4.831182 7.710870 22 C 7.227593 9.482859 4.871027 3.508580 8.311925 23 C 7.153092 9.366221 5.079804 2.595340 8.142055 24 C 6.354379 8.518035 4.247557 3.509683 7.340811 25 C 5.544798 7.727825 2.868427 4.832472 6.661789 26 C 3.998940 4.278390 4.421791 11.311872 4.595037 27 C 4.340596 4.331504 5.189438 11.487410 4.670924 28 C 5.403836 4.863848 6.540551 12.802439 5.484575 29 C 6.097535 5.325505 7.210170 13.886343 6.163626 30 C 5.860258 5.278534 6.682667 13.750701 6.106113 31 C 4.879388 4.774024 5.351700 12.528592 5.370775 32 H 2.099126 2.151192 6.384514 9.622152 1.080776 33 H 3.231720 2.148393 6.121978 12.214884 3.147500 34 H 3.256676 5.001890 1.932080 8.131638 4.376288 35 H 5.106172 6.103874 3.316613 10.931475 6.142473 36 H 6.946358 8.964758 3.347771 7.718105 8.253726 37 H 6.884460 9.092468 4.065555 5.634844 8.101361 38 H 8.045718 10.285209 5.827998 3.490561 9.100119 39 H 6.616724 8.665594 4.887780 3.492547 7.480275 40 H 5.157972 7.225044 2.525079 5.646186 6.245248 41 H 4.131749 4.405878 4.940076 10.687186 4.474621 42 H 7.033960 6.032828 8.284952 14.889126 6.972067 43 H 6.659005 5.958001 7.441005 14.659691 6.880222 44 H 3.261412 3.970480 4.037936 10.876632 4.124667 45 H 2.518892 4.195166 2.735786 9.114608 3.753276 46 H 5.642884 6.904863 3.002932 9.652721 6.639058 47 H 6.654771 7.874736 3.486658 10.575817 7.730575 48 H 6.076203 6.861532 4.185361 11.332664 6.939991 11 12 13 14 15 11 C 0.000000 12 C 2.523154 0.000000 13 C 3.344227 1.553588 0.000000 14 C 4.760955 2.549600 1.563918 0.000000 15 C 5.838198 3.921405 2.560071 1.535504 0.000000 16 C 5.441960 2.967732 2.521323 1.506430 2.487548 17 C 7.219286 4.774257 4.810616 3.917158 4.684412 18 C 6.664653 4.354481 4.256949 3.669103 4.360201 19 C 10.323074 8.892147 8.890975 8.910296 9.277891 20 C 7.366881 5.317911 5.262169 4.931712 5.495655 21 C 8.335677 6.337706 6.492722 6.137799 6.787633 22 C 9.205663 7.409516 7.555025 7.334352 7.903014 23 C 9.208336 7.603409 7.589284 7.528767 7.943187 24 C 8.340567 6.779487 6.571189 6.589669 6.879706 25 C 7.377016 5.594039 5.323380 5.230189 5.568612 26 C 3.218158 2.512292 1.526214 2.538058 3.003949 27 C 3.601145 3.567147 2.532935 3.629309 3.682781 28 C 4.234394 4.701978 3.806354 4.779184 4.685990 29 C 4.540736 5.063711 4.350776 5.133820 5.127432 30 C 4.237503 4.383115 3.849026 4.427676 4.660305 31 C 3.580642 3.107888 2.563028 3.125027 3.626098 32 H 3.131386 4.460450 5.201330 6.634710 7.614318 33 H 1.080494 2.855904 3.535472 4.813850 5.836736 34 H 4.362912 2.651984 1.924571 2.492023 3.080571 35 H 4.876494 2.751048 2.166607 1.092193 2.154722 36 H 8.143606 5.732347 5.869651 4.953862 5.684332 37 H 8.574498 6.486517 6.781443 6.303465 7.067534 38 H 10.033661 8.261902 8.511458 8.263887 8.883597 39 H 8.593417 7.242929 6.916124 7.065090 7.216891 40 H 6.843848 5.128191 4.620150 4.608476 4.789757 41 H 3.903856 3.806580 2.724858 3.871230 3.833494 42 H 5.364305 6.108239 5.433620 6.185578 6.095503 43 H 4.894650 5.066220 4.698288 5.102165 5.373451 44 H 2.736638 1.090443 2.190118 2.809538 4.228169 45 H 3.309654 1.090354 2.180549 2.760730 4.197440 46 H 6.018782 4.219360 2.780739 2.169164 1.091989 47 H 6.795633 4.715987 3.511028 2.171881 1.092398 48 H 5.800487 4.242639 2.824536 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431510 0.000000 18 C 2.226561 1.365973 0.000000 19 C 7.735244 6.613934 5.702594 0.000000 20 C 3.596529 2.537551 1.474718 4.227960 0.000000 21 C 4.717001 3.034950 2.503578 3.719748 1.400150 22 C 5.972956 4.411743 3.775509 2.453618 2.420844 23 C 6.316609 5.202913 4.267025 1.435578 2.792382 24 C 5.538282 4.939169 3.764727 2.454090 2.420861 25 C 4.155605 3.756497 2.486778 3.720525 1.399736 26 C 3.866621 6.243200 5.749473 10.262183 6.751134 27 C 4.882610 7.241901 6.556931 10.503439 7.366927 28 C 6.138330 8.535616 7.910953 11.839723 8.748528 29 C 6.585655 8.991142 8.552282 12.884121 9.541114 30 C 5.873822 8.213062 7.955454 12.697072 9.080755 31 C 4.527271 6.847161 6.598080 11.453652 7.747789 32 H 6.805734 8.010359 7.107117 8.879707 7.184356 33 H 5.698559 7.610931 7.192361 11.229785 8.046701 34 H 2.457967 4.200525 3.180654 7.074596 3.776389 35 H 2.119977 4.266767 4.328916 9.790733 5.699045 36 H 3.489971 1.079758 2.208551 6.611148 2.939766 37 H 4.822880 2.753706 2.729086 4.584945 2.160945 38 H 6.859806 5.077531 4.648847 2.674902 3.403757 39 H 6.179779 5.875577 4.633389 2.675719 3.403877 40 H 3.777972 4.022674 2.686190 4.594123 2.150693 41 H 4.904773 7.145225 6.286130 9.746300 6.909145 42 H 7.650932 10.058995 9.630199 13.903014 10.613115 43 H 6.517112 8.771382 8.654329 13.588082 9.854660 44 H 3.358009 5.097012 4.952221 9.789335 6.060198 45 H 2.577536 3.928806 3.507244 8.030793 4.422159 46 H 2.771885 4.807000 4.203553 8.591727 5.104016 47 H 2.697662 4.501449 4.416878 9.468087 5.611617 48 H 3.440304 5.716718 5.413004 10.250815 6.539146 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407682 1.399598 0.000000 24 C 2.788829 2.426258 1.399040 0.000000 25 C 2.414123 2.788956 2.407749 1.386150 0.000000 26 C 8.007104 9.044190 9.000815 7.907681 6.705028 27 C 8.681451 9.584385 9.342034 8.136484 7.060650 28 C 10.064656 10.967801 10.702860 9.477274 8.425723 29 C 10.819641 11.822458 11.684496 10.514473 9.381471 30 C 10.294030 11.397276 11.421827 10.345903 9.123442 31 C 8.937275 10.064855 10.149378 9.123945 7.869188 32 H 7.940853 8.373501 8.098465 7.350865 6.863621 33 H 9.044716 10.001966 10.062702 9.176559 8.129863 34 H 5.095162 5.981267 5.821074 4.711800 3.530240 35 H 6.793243 8.061461 8.386121 7.534947 6.162573 36 H 2.942527 4.261753 5.272142 5.280872 4.280804 37 H 1.084440 2.133523 3.385787 3.873027 3.401676 38 H 2.147057 1.083878 2.157200 3.407933 3.872807 39 H 3.872802 3.408054 2.156654 1.083981 2.147726 40 H 3.395361 3.872510 3.390971 2.142660 1.083570 41 H 8.242411 9.030434 8.656116 7.397824 6.423793 42 H 11.897709 12.889417 12.723529 11.533906 10.422776 43 H 11.020818 12.176228 12.284227 11.254733 9.999564 44 H 6.997459 8.149870 8.470523 7.718292 6.494029 45 H 5.340517 6.428549 6.724832 6.024209 4.850903 46 H 6.462769 7.449814 7.320243 6.160337 4.928898 47 H 6.817048 7.974350 8.117117 7.144338 5.828126 48 H 7.844685 8.946860 8.939005 7.825529 6.543370 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405828 1.385356 0.000000 29 C 2.824977 2.428799 1.385007 0.000000 30 C 2.442928 2.786013 2.380967 1.390396 0.000000 31 C 1.394847 2.378992 2.720689 2.393955 1.384270 32 H 5.566342 5.501115 6.282059 7.050714 7.102794 33 H 3.044551 3.531026 3.905959 3.892871 3.446337 34 H 3.196966 3.608841 4.993282 5.876863 5.635192 35 H 2.757792 4.039523 4.998095 5.054842 4.098669 36 H 7.296777 8.317038 9.605681 10.030753 9.208144 37 H 8.304938 9.119912 10.488605 11.129103 10.479185 38 H 10.015443 10.600411 11.984655 12.809124 12.338220 39 H 8.135315 8.179817 9.467754 10.597851 10.570826 40 H 5.900589 6.141472 7.484917 8.489683 8.322701 41 H 2.145864 1.081631 2.146128 3.402914 3.867539 42 H 3.907951 3.404628 2.147435 1.083162 2.162382 43 H 3.410009 3.868922 3.377560 2.162362 1.083405 44 H 2.750564 3.990101 4.925263 4.984182 4.056051 45 H 3.461266 4.469418 5.690217 6.121063 5.430067 46 H 3.332415 3.678691 4.771638 5.477363 5.249540 47 H 4.010719 4.743460 5.667749 5.991345 5.427181 48 H 2.669063 3.205923 3.957461 4.272395 3.877565 31 32 33 34 35 31 C 0.000000 32 H 6.408537 0.000000 33 H 2.985999 4.162244 0.000000 34 H 4.435147 5.012010 4.928413 0.000000 35 H 2.823019 7.125882 4.723129 3.494254 0.000000 36 H 7.844659 8.823388 8.540639 5.240529 5.211891 37 H 9.100424 8.398365 9.217674 5.625500 6.805775 38 H 10.991243 9.119296 10.834436 7.001926 8.928378 39 H 9.425155 7.399500 9.455305 4.997864 8.072688 40 H 7.126336 6.512206 7.556161 2.755452 5.623793 41 H 3.366944 5.159889 4.110657 3.168639 4.522141 42 H 3.386798 7.810414 4.654944 6.930179 6.062260 43 H 2.135506 7.895893 3.966675 6.556822 4.571289 44 H 2.819375 5.160296 2.701059 3.632067 2.565123 45 H 4.112978 4.601950 3.798807 2.537776 3.069262 46 H 4.259591 7.385838 6.174434 2.652076 3.061321 47 H 4.433914 8.584162 6.759048 3.894415 2.513350 48 H 3.078232 7.834946 5.639282 3.746473 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727047 2.457853 0.000000 39 H 6.291288 4.956963 4.302732 0.000000 40 H 4.746880 4.297681 4.956369 2.472529 0.000000 41 H 8.220962 8.792425 10.068771 7.338633 5.459892 42 H 11.094705 12.212186 13.880561 11.576596 9.511320 43 H 9.717329 11.122185 13.085348 11.532129 9.240445 44 H 5.987263 7.000434 8.946192 8.243004 6.075995 45 H 4.834494 5.445464 7.240679 6.599093 4.560161 46 H 5.817910 6.900277 8.476933 6.381576 4.041290 47 H 5.393445 7.007713 8.908453 7.555330 5.157095 48 H 6.714534 8.126211 9.937493 8.086782 5.700845 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518959 0.000000 44 H 4.472729 5.981044 4.536013 0.000000 45 H 4.538727 7.176189 6.086228 1.772239 0.000000 46 H 3.518190 6.437476 6.084104 4.762118 4.409520 47 H 4.912215 6.911077 6.007824 4.909352 4.851891 48 H 3.563655 5.173859 4.576055 4.425099 4.755298 46 47 48 46 H 0.000000 47 H 1.776088 0.000000 48 H 1.774420 1.771326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320423 0.0729811 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5084555042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4660013000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000388 0.000082 -0.000207 Rot= 1.000000 -0.000006 0.000006 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3635 725. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3077 1616. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003381 0.000003512 0.000000703 2 9 -0.000001348 0.000002414 0.000001772 3 9 -0.000004982 0.000000852 0.000001315 4 8 -0.000001914 -0.000001417 -0.000001466 5 7 -0.000010302 -0.000006854 0.000002429 6 7 0.000003212 0.000001150 0.000000160 7 7 0.000000744 -0.000001135 -0.000003574 8 7 -0.000003325 -0.000002217 0.000001777 9 7 0.000000565 -0.000002556 -0.000001931 10 6 -0.000000412 -0.000002858 -0.000000639 11 6 0.000008090 0.000003094 0.000001505 12 6 0.000005495 -0.000004469 -0.000001709 13 6 0.000001909 0.000002140 0.000004346 14 6 -0.000001392 0.000000959 -0.000000451 15 6 -0.000002012 -0.000000348 -0.000000285 16 6 -0.000000406 0.000003948 0.000003498 17 6 -0.000000557 0.000004212 -0.000000811 18 6 0.000004360 -0.000001978 -0.000002119 19 6 -0.000003039 -0.000003352 -0.000001201 20 6 0.000000737 0.000001857 0.000001699 21 6 0.000001826 -0.000002925 -0.000004134 22 6 0.000003766 -0.000002927 -0.000002705 23 6 0.000000527 -0.000000465 -0.000003458 24 6 -0.000005314 0.000000868 0.000001102 25 6 0.000001042 -0.000001569 0.000001379 26 6 -0.000002909 -0.000002311 -0.000002685 27 6 -0.000001267 0.000000859 -0.000000004 28 6 0.000000747 0.000004073 -0.000006525 29 6 -0.000001664 -0.000003875 0.000002195 30 6 0.000001641 0.000001281 0.000002457 31 6 0.000005399 0.000005825 -0.000003326 32 1 0.000001365 -0.000001505 -0.000000747 33 1 0.000002343 0.000000541 0.000000434 34 1 0.000001679 -0.000001190 0.000002272 35 1 0.000000945 0.000000120 0.000001361 36 1 0.000001452 -0.000000927 0.000000873 37 1 -0.000000794 0.000000367 0.000001141 38 1 0.000001606 -0.000001513 0.000000405 39 1 0.000000276 -0.000002531 -0.000000925 40 1 -0.000001329 -0.000001626 -0.000000440 41 1 -0.000000557 -0.000000141 0.000001256 42 1 0.000000206 0.000000836 0.000000901 43 1 -0.000000864 0.000001988 0.000001986 44 1 0.000000143 0.000002561 0.000000621 45 1 0.000001028 0.000001237 0.000001360 46 1 -0.000000957 0.000002429 -0.000000618 47 1 -0.000001596 0.000002501 0.000000551 48 1 -0.000000779 0.000001066 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010302 RMS 0.000002563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005897 RMS 0.000001396 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -1.75D-08 DEPred=-2.17D-08 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.49D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00110 0.00153 0.00209 0.00315 Eigenvalues --- 0.00401 0.00604 0.00698 0.00917 0.01002 Eigenvalues --- 0.01143 0.01198 0.01468 0.01678 0.01783 Eigenvalues --- 0.01832 0.01870 0.01916 0.02011 0.02046 Eigenvalues --- 0.02104 0.02146 0.02160 0.02199 0.02222 Eigenvalues --- 0.02247 0.02275 0.02310 0.02404 0.02506 Eigenvalues --- 0.02731 0.02824 0.03125 0.03805 0.04031 Eigenvalues --- 0.04176 0.04315 0.04531 0.04677 0.04813 Eigenvalues --- 0.05116 0.05301 0.05563 0.06018 0.06378 Eigenvalues --- 0.07156 0.07185 0.07841 0.08397 0.09315 Eigenvalues --- 0.10566 0.11493 0.12490 0.12706 0.12921 Eigenvalues --- 0.13636 0.13960 0.14130 0.14542 0.14840 Eigenvalues --- 0.15167 0.15369 0.15535 0.15857 0.16010 Eigenvalues --- 0.16099 0.16411 0.16871 0.17722 0.18500 Eigenvalues --- 0.19224 0.20240 0.20678 0.21255 0.21675 Eigenvalues --- 0.21878 0.22089 0.22539 0.22789 0.23162 Eigenvalues --- 0.23857 0.24609 0.24830 0.25429 0.25904 Eigenvalues --- 0.26319 0.26654 0.27679 0.28789 0.30032 Eigenvalues --- 0.30288 0.30797 0.30915 0.32529 0.33192 Eigenvalues --- 0.33940 0.34164 0.34455 0.34598 0.34821 Eigenvalues --- 0.34939 0.35137 0.35330 0.35382 0.35533 Eigenvalues --- 0.35620 0.35786 0.35902 0.36135 0.36528 Eigenvalues --- 0.36874 0.37258 0.37615 0.37965 0.38731 Eigenvalues --- 0.39907 0.40869 0.42087 0.42854 0.42890 Eigenvalues --- 0.43225 0.44288 0.45338 0.46260 0.46940 Eigenvalues --- 0.47277 0.47524 0.48143 0.48397 0.48739 Eigenvalues --- 0.49297 0.50222 0.51643 0.52861 0.55755 Eigenvalues --- 0.59200 0.62742 1.09366 Eigenvalue 1 is 4.97D-08 Eigenvector: D63 D15 D48 D16 D50 1 0.25499 0.22248 -0.21548 0.21228 -0.20853 D64 D67 D52 D49 D65 1 0.19860 0.17300 -0.17027 -0.16439 0.16024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-1.07466912D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.15298 -0.02293 -0.01129 -0.00819 1.19539 Iteration 1 RMS(Cart)= 0.00100927 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00001 0.00019 0.00019 3.27629 R2 3.24694 0.00000 0.00000 -0.00002 -0.00002 3.24692 R3 2.56046 0.00000 0.00001 0.00004 0.00005 2.56051 R4 2.54049 0.00000 -0.00001 0.00003 0.00001 2.54051 R5 2.65315 0.00000 0.00000 0.00005 0.00004 2.65319 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00001 0.00019 0.00019 2.55561 R8 2.54071 0.00001 0.00001 0.00009 0.00011 2.54081 R9 2.73488 -0.00001 -0.00002 -0.00009 -0.00011 2.73477 R10 2.49443 0.00000 -0.00001 0.00003 0.00002 2.49445 R11 2.56898 0.00000 0.00000 -0.00013 -0.00013 2.56886 R12 2.49654 0.00000 -0.00001 -0.00001 -0.00002 2.49652 R13 2.46184 0.00000 0.00000 -0.00011 -0.00010 2.46174 R14 2.60711 0.00000 -0.00001 0.00008 0.00007 2.60718 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 -0.00003 -0.00004 2.04234 R17 2.04184 0.00000 0.00000 0.00006 0.00006 2.04190 R18 2.93586 0.00000 -0.00002 -0.00012 -0.00014 2.93572 R19 2.06064 0.00000 0.00001 0.00006 0.00006 2.06070 R20 2.06047 0.00000 0.00000 0.00003 0.00004 2.06051 R21 2.95538 0.00000 0.00001 -0.00012 -0.00011 2.95527 R22 2.88413 0.00001 0.00002 -0.00001 0.00000 2.88413 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00012 0.00012 2.84686 R25 2.06395 0.00000 -0.00001 0.00003 0.00002 2.06397 R26 2.06356 0.00000 0.00000 -0.00008 -0.00008 2.06348 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58131 0.00000 0.00001 -0.00004 -0.00003 2.58128 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78681 0.00000 0.00000 -0.00012 -0.00012 2.78669 R32 2.71285 0.00000 0.00000 -0.00010 -0.00010 2.71275 R33 2.64590 0.00000 -0.00001 -0.00003 -0.00003 2.64587 R34 2.64512 0.00000 0.00000 -0.00007 -0.00007 2.64505 R35 2.61840 0.00000 0.00000 -0.00005 -0.00005 2.61835 R36 2.04929 0.00000 0.00000 0.00002 0.00002 2.04931 R37 2.64486 0.00000 -0.00001 0.00001 0.00000 2.64486 R38 2.04823 0.00000 0.00000 -0.00003 -0.00002 2.04821 R39 2.64380 0.00000 -0.00001 -0.00002 -0.00003 2.64377 R40 2.61944 0.00000 -0.00001 0.00002 0.00001 2.61945 R41 2.04843 0.00000 0.00000 -0.00002 -0.00001 2.04841 R42 2.04765 0.00000 0.00000 0.00002 0.00002 2.04767 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00006 0.00007 2.63594 R45 2.61794 0.00000 0.00001 0.00006 0.00007 2.61801 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61728 0.00000 -0.00001 -0.00005 -0.00006 2.61722 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00002 0.00002 2.04690 R50 2.61589 0.00000 -0.00001 0.00003 0.00002 2.61591 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00003 0.00002 1.56318 A2 1.86165 0.00000 0.00003 -0.00024 -0.00021 1.86143 A3 1.91281 0.00000 -0.00002 -0.00006 -0.00008 1.91273 A4 2.11196 0.00000 -0.00001 0.00006 0.00005 2.11201 A5 2.25649 0.00000 0.00002 0.00003 0.00006 2.25655 A6 1.78807 0.00000 0.00001 -0.00002 -0.00001 1.78805 A7 1.78563 0.00000 0.00000 0.00008 0.00008 1.78570 A8 1.95792 0.00000 0.00000 0.00005 0.00006 1.95798 A9 2.00928 0.00000 0.00000 0.00003 0.00003 2.00931 A10 2.12265 0.00000 0.00000 -0.00020 -0.00019 2.12246 A11 2.15123 0.00000 -0.00001 0.00017 0.00016 2.15139 A12 1.92897 0.00000 0.00001 -0.00002 -0.00001 1.92896 A13 2.14433 0.00000 0.00000 -0.00002 -0.00002 2.14431 A14 2.20986 0.00000 -0.00002 0.00004 0.00003 2.20989 A15 1.95458 0.00000 0.00000 0.00013 0.00013 1.95471 A16 1.90152 0.00000 0.00000 -0.00005 -0.00005 1.90147 A17 1.85948 0.00000 -0.00001 -0.00006 -0.00008 1.85941 A18 1.93090 0.00000 0.00000 0.00015 0.00015 1.93106 A19 1.91784 0.00000 0.00001 -0.00019 -0.00017 1.91766 A20 1.89739 0.00000 -0.00001 0.00001 0.00000 1.89740 A21 1.91400 0.00000 0.00000 -0.00008 -0.00007 1.91393 A22 1.92941 0.00000 0.00000 0.00009 0.00009 1.92950 A23 1.86923 0.00000 0.00001 0.00008 0.00008 1.86932 A24 1.91526 0.00000 -0.00001 -0.00015 -0.00015 1.91511 A25 1.90793 0.00000 0.00001 0.00003 0.00004 1.90797 A26 1.92742 0.00000 -0.00001 0.00003 0.00002 1.92744 A27 1.94383 0.00000 -0.00001 0.00030 0.00028 1.94411 A28 1.92672 0.00000 -0.00002 -0.00009 -0.00011 1.92661 A29 1.88489 0.00000 0.00001 -0.00022 -0.00021 1.88468 A30 1.91492 0.00000 0.00001 0.00009 0.00010 1.91503 A31 1.90246 0.00000 0.00001 -0.00007 -0.00007 1.90240 A32 1.88982 0.00000 0.00001 -0.00001 0.00000 1.88982 A33 1.92243 0.00000 -0.00001 0.00008 0.00007 1.92250 A34 1.92576 0.00000 0.00000 -0.00023 -0.00023 1.92553 A35 1.92865 0.00000 0.00000 -0.00012 -0.00013 1.92852 A36 1.89886 0.00000 0.00001 0.00004 0.00006 1.89892 A37 1.89639 0.00000 -0.00001 0.00013 0.00012 1.89650 A38 1.89102 0.00000 0.00001 0.00011 0.00012 1.89113 A39 1.98467 0.00000 0.00001 -0.00008 -0.00008 1.98459 A40 2.14564 0.00000 0.00003 0.00001 0.00004 2.14568 A41 2.15278 0.00000 -0.00003 0.00008 0.00004 2.15283 A42 1.92597 0.00000 0.00001 -0.00002 -0.00001 1.92596 A43 2.11007 0.00000 0.00000 -0.00014 -0.00014 2.10993 A44 2.24692 0.00000 -0.00002 0.00016 0.00015 2.24707 A45 1.99295 0.00000 -0.00001 0.00002 0.00001 1.99295 A46 2.08172 0.00000 0.00001 -0.00001 0.00000 2.08172 A47 2.20847 0.00000 0.00000 -0.00001 0.00000 2.20847 A48 2.11348 0.00000 0.00001 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00007 0.00008 2.09050 A50 2.07928 0.00000 -0.00001 -0.00007 -0.00008 2.07920 A51 2.10638 0.00000 0.00000 0.00006 0.00006 2.10645 A52 2.10006 0.00000 0.00001 0.00002 0.00003 2.10009 A53 2.07659 0.00000 -0.00001 -0.00008 -0.00009 2.07650 A54 2.08812 0.00000 0.00000 0.00001 0.00002 2.08814 A55 2.09954 0.00000 0.00000 -0.00005 -0.00004 2.09950 A56 2.09548 0.00000 -0.00001 0.00003 0.00003 2.09551 A57 2.09188 0.00000 -0.00001 0.00004 0.00003 2.09192 A58 2.09323 0.00000 0.00001 0.00003 0.00004 2.09327 A59 2.09807 0.00000 -0.00001 -0.00007 -0.00007 2.09800 A60 2.08823 0.00000 0.00001 0.00002 0.00003 2.08826 A61 2.09527 0.00000 -0.00001 -0.00002 -0.00004 2.09523 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10623 0.00000 0.00000 0.00004 0.00004 2.10628 A64 2.08505 0.00000 0.00000 0.00004 0.00004 2.08509 A65 2.09188 0.00000 0.00000 -0.00008 -0.00008 2.09181 A66 2.09900 0.00000 0.00001 0.00001 0.00002 2.09902 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A68 2.04391 0.00000 -0.00001 -0.00001 -0.00002 2.04389 A69 2.09308 0.00000 0.00000 0.00001 0.00001 2.09309 A70 2.08863 0.00000 -0.00001 0.00002 0.00000 2.08864 A71 2.10146 0.00000 0.00001 -0.00002 -0.00001 2.10144 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00001 0.00001 2.07597 A74 2.13795 0.00000 0.00000 -0.00001 -0.00001 2.13794 A75 2.06226 0.00000 0.00000 0.00003 0.00004 2.06230 A76 2.10203 0.00000 -0.00001 -0.00007 -0.00008 2.10195 A77 2.11889 0.00000 0.00001 0.00004 0.00005 2.11893 A78 2.08152 0.00000 0.00000 -0.00002 -0.00002 2.08150 A79 2.11851 0.00000 0.00001 0.00006 0.00007 2.11859 A80 2.08315 0.00000 -0.00001 -0.00005 -0.00006 2.08309 A81 2.08395 0.00000 0.00000 0.00004 0.00004 2.08399 A82 2.05155 0.00000 0.00000 -0.00004 -0.00004 2.05150 A83 2.14764 0.00000 0.00001 0.00000 0.00000 2.14764 A84 3.14119 0.00000 0.00002 0.00012 0.00014 3.14132 A85 3.14227 0.00000 -0.00002 0.00000 -0.00002 3.14224 D1 0.00013 0.00000 0.00000 0.00005 0.00005 0.00018 D2 3.12788 0.00000 0.00000 0.00027 0.00027 3.12815 D3 0.00813 0.00000 0.00000 0.00002 0.00002 0.00815 D4 -3.11275 0.00000 0.00005 -0.00002 0.00003 -3.11272 D5 1.25626 0.00000 0.00008 -0.00016 -0.00009 1.25617 D6 -0.85778 0.00000 0.00008 0.00001 0.00010 -0.85768 D7 -2.95839 0.00000 0.00010 -0.00013 -0.00003 -2.95842 D8 0.00531 0.00000 0.00001 -0.00016 -0.00016 0.00515 D9 3.08621 0.00000 -0.00006 0.00037 0.00030 3.08652 D10 -0.00646 0.00000 0.00000 0.00004 0.00004 -0.00642 D11 -3.14112 0.00000 -0.00001 0.00032 0.00032 -3.14080 D12 -3.08084 0.00000 0.00008 -0.00055 -0.00047 -3.08131 D13 0.06769 0.00000 0.00007 -0.00026 -0.00019 0.06750 D14 -1.58720 0.00000 -0.00013 -0.00054 -0.00067 -1.58786 D15 2.55424 0.00000 -0.00014 -0.00077 -0.00091 2.55332 D16 0.51016 0.00000 -0.00012 -0.00073 -0.00085 0.50930 D17 1.48051 0.00000 -0.00022 0.00010 -0.00011 1.48039 D18 -0.66124 0.00000 -0.00023 -0.00013 -0.00036 -0.66160 D19 -2.70533 0.00000 -0.00021 -0.00009 -0.00030 -2.70563 D20 -0.00264 0.00000 -0.00001 0.00024 0.00023 -0.00241 D21 3.13204 0.00000 -0.00001 -0.00015 -0.00016 3.13188 D22 -0.00105 0.00000 0.00001 -0.00022 -0.00021 -0.00126 D23 -3.13560 0.00000 0.00001 0.00018 0.00019 -3.13541 D24 0.00446 0.00000 -0.00001 0.00010 0.00009 0.00455 D25 3.13879 0.00000 0.00000 -0.00020 -0.00020 3.13859 D26 -0.00837 0.00000 0.00001 -0.00012 -0.00011 -0.00848 D27 -3.13606 0.00000 0.00001 -0.00034 -0.00033 -3.13639 D28 0.01504 0.00000 -0.00001 0.00014 0.00013 0.01517 D29 -3.13661 0.00000 -0.00001 0.00002 0.00001 -3.13660 D30 0.94802 0.00000 0.00001 0.00045 0.00046 0.94848 D31 3.07056 0.00000 0.00001 0.00041 0.00042 3.07099 D32 -1.09640 0.00000 0.00000 0.00038 0.00038 -1.09603 D33 3.07300 0.00000 0.00002 0.00057 0.00059 3.07360 D34 -1.08764 0.00000 0.00002 0.00054 0.00056 -1.08708 D35 1.02858 0.00000 0.00001 0.00051 0.00051 1.02909 D36 -1.11495 0.00000 0.00002 0.00057 0.00058 -1.11437 D37 1.00759 0.00000 0.00002 0.00053 0.00055 1.00814 D38 3.12381 0.00000 0.00000 0.00050 0.00050 3.12431 D39 -1.04026 0.00000 0.00005 -0.00021 -0.00015 -1.04041 D40 1.09151 0.00000 0.00005 0.00004 0.00009 1.09160 D41 -3.12864 0.00000 0.00005 -0.00015 -0.00011 -3.12875 D42 3.12964 0.00000 0.00005 -0.00007 -0.00002 3.12962 D43 -1.02178 0.00000 0.00005 0.00018 0.00022 -1.02155 D44 1.04125 0.00000 0.00004 -0.00002 0.00003 1.04128 D45 1.02519 0.00000 0.00005 -0.00003 0.00002 1.02520 D46 -3.12623 0.00000 0.00004 0.00022 0.00026 -3.12597 D47 -1.06320 0.00000 0.00004 0.00002 0.00006 -1.06314 D48 -0.02977 0.00000 0.00006 0.00082 0.00088 -0.02890 D49 -3.13895 0.00000 0.00009 0.00064 0.00072 -3.13822 D50 2.04270 0.00000 0.00008 0.00078 0.00086 2.04356 D51 -1.06647 0.00000 0.00010 0.00060 0.00071 -1.06577 D52 -2.13165 0.00000 0.00007 0.00064 0.00071 -2.13094 D53 1.04236 0.00000 0.00009 0.00046 0.00056 1.04292 D54 1.00622 0.00000 -0.00007 0.00002 -0.00005 1.00617 D55 3.10295 0.00000 -0.00005 -0.00002 -0.00008 3.10287 D56 -1.08928 0.00000 -0.00004 -0.00012 -0.00016 -1.08944 D57 -1.13235 0.00000 -0.00004 -0.00013 -0.00016 -1.13252 D58 0.96437 0.00000 -0.00002 -0.00017 -0.00019 0.96418 D59 3.05533 0.00000 -0.00001 -0.00026 -0.00027 3.05506 D60 3.08415 0.00000 -0.00006 -0.00012 -0.00018 3.08397 D61 -1.10231 0.00000 -0.00005 -0.00016 -0.00021 -1.10251 D62 0.98865 0.00000 -0.00004 -0.00025 -0.00029 0.98836 D63 2.36932 0.00000 -0.00035 -0.00097 -0.00131 2.36801 D64 -0.78744 0.00000 -0.00035 -0.00073 -0.00107 -0.78852 D65 -1.76517 0.00000 -0.00037 -0.00060 -0.00096 -1.76614 D66 1.36125 0.00000 -0.00037 -0.00036 -0.00073 1.36052 D67 0.30931 0.00000 -0.00034 -0.00064 -0.00099 0.30832 D68 -2.84745 0.00000 -0.00035 -0.00041 -0.00075 -2.84820 D69 -0.01465 0.00000 0.00001 -0.00009 -0.00008 -0.01473 D70 3.13787 0.00000 0.00000 0.00004 0.00004 3.13791 D71 3.10416 0.00000 -0.00005 -0.00005 -0.00010 3.10406 D72 -0.02651 0.00000 -0.00006 0.00008 0.00002 -0.02648 D73 2.83197 0.00000 0.00028 0.00023 0.00051 2.83248 D74 -0.30759 0.00000 0.00024 0.00051 0.00075 -0.30684 D75 -0.32104 0.00000 0.00028 0.00009 0.00037 -0.32067 D76 2.82258 0.00000 0.00025 0.00037 0.00061 2.82319 D77 3.13210 0.00000 -0.00002 0.00008 0.00006 3.13216 D78 -0.02834 0.00000 -0.00002 0.00032 0.00030 -0.02804 D79 -0.01151 0.00000 0.00001 -0.00019 -0.00018 -0.01169 D80 3.11123 0.00000 0.00002 0.00005 0.00006 3.11130 D81 -3.13573 0.00000 0.00002 -0.00031 -0.00029 -3.13602 D82 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D83 0.00785 0.00000 -0.00001 -0.00004 -0.00005 0.00780 D84 -3.13995 0.00000 -0.00003 0.00027 0.00024 -3.13971 D85 0.00728 0.00000 -0.00001 0.00026 0.00026 0.00754 D86 3.13913 0.00000 0.00000 0.00021 0.00021 3.13934 D87 -3.11571 0.00000 -0.00001 0.00003 0.00002 -3.11569 D88 0.01614 0.00000 -0.00001 -0.00002 -0.00003 0.01611 D89 3.13835 0.00000 0.00002 -0.00009 -0.00006 3.13829 D90 0.00069 0.00000 0.00000 -0.00011 -0.00011 0.00058 D91 0.00648 0.00000 0.00002 -0.00004 -0.00002 0.00646 D92 -3.13118 0.00000 0.00000 -0.00006 -0.00006 -3.13124 D93 3.14123 0.00000 -0.00003 -0.00014 -0.00016 3.14107 D94 0.00262 0.00000 -0.00002 -0.00003 -0.00005 0.00257 D95 -0.00430 0.00000 0.00000 -0.00012 -0.00012 -0.00441 D96 3.14027 0.00000 0.00001 -0.00001 0.00000 3.14027 D97 -0.00004 0.00000 0.00001 0.00019 0.00020 0.00016 D98 -3.13540 0.00000 0.00003 -0.00013 -0.00010 -3.13550 D99 3.13857 0.00000 0.00000 0.00009 0.00008 3.13866 D100 0.00321 0.00000 0.00002 -0.00023 -0.00022 0.00300 D101 -3.10928 0.00000 -0.00002 0.00022 0.00020 -3.10908 D102 0.02671 0.00000 -0.00002 0.00018 0.00015 0.02686 D103 0.00163 0.00000 -0.00005 0.00039 0.00035 0.00198 D104 3.13762 0.00000 -0.00005 0.00035 0.00030 3.13792 D105 -0.02267 0.00000 -0.00002 -0.00007 -0.00009 -0.02276 D106 3.10817 0.00000 0.00002 -0.00041 -0.00039 3.10778 D107 -3.13281 0.00000 0.00000 -0.00024 -0.00024 -3.13304 D108 -0.00197 0.00000 0.00005 -0.00058 -0.00054 -0.00250 D109 3.13942 0.00000 0.00002 -0.00018 -0.00016 3.13926 D110 -0.00022 0.00000 0.00000 0.00018 0.00018 -0.00004 D111 0.00348 0.00000 0.00002 -0.00014 -0.00012 0.00336 D112 -3.13617 0.00000 0.00001 0.00022 0.00023 -3.13594 D113 -3.14060 0.00000 0.00002 -0.00021 -0.00019 -3.14079 D114 0.00032 0.00000 -0.00002 0.00008 0.00006 0.00038 D115 -0.00096 0.00000 0.00004 -0.00057 -0.00053 -0.00149 D116 3.13996 0.00000 0.00000 -0.00028 -0.00028 3.13967 D117 0.00066 0.00000 -0.00004 0.00038 0.00035 0.00100 D118 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D119 -3.14025 0.00000 0.00000 0.00009 0.00009 -3.14016 D120 0.00029 0.00000 0.00002 -0.00009 -0.00007 0.00022 D121 3.13185 0.00000 0.00004 -0.00014 -0.00011 3.13175 D122 0.00083 0.00000 0.00000 0.00019 0.00019 0.00101 D123 -0.00871 0.00000 0.00002 0.00004 0.00006 -0.00866 D124 -3.13974 0.00000 -0.00002 0.00037 0.00035 -3.13939 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.005760 0.000006 NO RMS Displacement 0.001009 0.000004 NO Predicted change in Energy=-5.998374D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991947 7.930549 6.676910 2 9 0 -2.009587 10.812536 2.836476 3 9 0 2.406431 9.471999 -0.005203 4 8 0 1.073161 8.393256 4.466300 5 7 0 1.119216 11.166200 5.085310 6 7 0 2.148699 10.903504 5.922008 7 7 0 2.707963 12.541546 4.466620 8 7 0 -0.510977 7.358331 6.485906 9 7 0 3.787516 4.281251 11.980548 10 6 0 3.072395 11.752671 5.511983 11 6 0 1.473146 12.138097 4.226276 12 6 0 -0.104115 10.395219 5.143392 13 6 0 -0.064573 9.168510 4.191011 14 6 0 -1.364833 8.318435 4.370886 15 6 0 -1.373251 7.102637 3.433058 16 6 0 -1.498295 7.859433 5.799529 17 6 0 -2.208416 7.239410 8.040950 18 6 0 -0.890439 7.009281 7.765605 19 6 0 2.996565 4.744516 11.270035 20 6 0 0.109891 6.431074 8.681915 21 6 0 -0.107704 6.401889 10.064728 22 6 0 0.832972 5.846522 10.917083 23 6 0 2.016990 5.317346 10.390818 24 6 0 2.250347 5.349306 9.011765 25 6 0 1.300131 5.903279 8.168183 26 6 0 0.060303 9.652641 2.749014 27 6 0 1.184951 9.326207 1.993369 28 6 0 1.309041 9.801537 0.698001 29 6 0 0.348244 10.603172 0.104368 30 6 0 -0.779659 10.934771 0.846722 31 6 0 -0.902141 10.458460 2.140693 32 1 0 4.041006 11.809402 5.988018 33 1 0 0.808800 12.516016 3.462499 34 1 0 0.910287 7.951529 5.318891 35 1 0 -2.219766 8.955733 4.134547 36 1 0 -2.756695 7.027112 8.946596 37 1 0 -1.010249 6.830640 10.486177 38 1 0 0.658830 5.829221 11.986727 39 1 0 3.168795 4.939836 8.607058 40 1 0 1.474960 5.924629 7.099014 41 1 0 1.958898 8.706370 2.425514 42 1 0 0.480315 10.957802 -0.910549 43 1 0 -1.563417 11.558625 0.434049 44 1 0 -0.944415 11.045464 4.898007 45 1 0 -0.210955 10.059958 6.175429 46 1 0 -0.493203 6.482008 3.613835 47 1 0 -2.269146 6.500435 3.600546 48 1 0 -1.365432 7.424641 2.389342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901001 0.000000 3 F 8.727496 5.419723 0.000000 4 O 4.650376 4.244123 4.789116 0.000000 5 N 5.468482 3.869334 5.517297 2.841569 0.000000 6 N 5.986199 5.178815 6.103070 3.094708 1.352371 7 N 7.657392 5.282246 5.432333 4.458799 2.190541 8 N 2.553258 5.243635 7.423837 2.767557 4.372536 9 N 9.349176 12.644293 13.134287 8.985557 10.102805 10 C 7.262363 5.819685 6.007022 4.046735 2.083484 11 C 6.606521 3.977196 5.087683 3.773783 1.344540 12 C 4.094612 3.021065 5.802000 2.419151 1.447178 13 C 4.035066 2.884556 4.879157 1.404010 2.488352 14 C 2.848807 2.998443 5.890951 2.441008 3.845864 15 C 3.718628 3.811061 5.632186 2.952663 5.045283 16 C 1.733739 4.214490 7.179288 2.945310 4.277404 17 C 1.718198 6.316116 9.540537 4.987808 5.935371 18 C 2.539750 6.325627 8.793167 4.081241 5.338790 19 C 8.192063 11.532881 12.240439 7.956356 9.111163 20 C 3.986210 7.606481 9.486166 4.748627 6.031230 21 C 4.704570 8.678629 10.823584 6.058249 6.999900 22 C 6.078836 9.901397 11.615343 6.939463 7.898765 23 C 6.761020 10.172439 11.202234 6.741806 7.947548 24 C 6.292537 9.280524 9.915980 5.595771 7.108640 25 C 4.975506 7.967569 8.986874 4.467151 6.102064 26 C 5.264048 2.374332 3.622521 2.358179 2.978328 27 C 6.428833 3.622855 2.346819 2.645427 3.598610 28 C 7.599108 4.075351 1.344380 4.029761 4.598567 29 C 7.842072 3.614916 2.351105 4.943247 5.071605 30 C 6.921752 2.342389 3.607860 4.795163 4.650259 31 C 5.597757 1.354962 4.065049 3.684472 3.641091 32 H 8.061173 6.894610 6.637318 4.774284 3.124972 33 H 6.767911 3.352172 4.882972 4.251430 2.133512 34 H 4.131838 4.782616 5.735526 0.973942 3.229911 35 H 2.847959 2.275277 6.229428 3.357054 4.115692 36 H 2.454183 7.226421 10.619324 6.050388 6.860340 37 H 4.432544 8.681710 11.345463 6.559061 7.245762 38 H 6.777752 10.755509 12.654261 7.956303 8.736410 39 H 7.115096 9.726452 9.761800 5.784779 7.441176 40 H 4.914789 7.362264 7.995084 3.631355 5.626333 41 H 6.571692 4.511508 2.587442 2.246638 3.718918 42 H 8.876395 4.501213 2.595609 5.986557 6.033403 43 H 7.360499 2.554873 4.506290 5.764561 5.383749 44 H 4.130324 2.332114 6.143731 3.360237 2.075629 45 H 3.538331 3.866531 6.737701 2.710714 2.044868 46 H 4.210037 4.653727 5.517732 2.614012 5.167861 47 H 3.468672 4.386957 6.610041 3.937425 5.954401 48 H 4.613538 3.477456 4.914516 3.346447 5.238414 6 7 8 9 10 6 N 0.000000 7 N 2.261440 0.000000 8 N 4.467674 6.426882 0.000000 9 N 9.123918 11.218602 7.624733 0.000000 10 C 1.320008 1.359381 5.753200 9.908374 0.000000 11 C 2.203656 1.321102 5.647020 11.278967 2.087868 12 C 2.437164 3.601739 3.345232 9.963539 3.474011 13 C 3.302291 4.374962 2.956784 9.969995 4.273573 14 C 4.629629 5.867836 2.474708 10.037556 5.725825 15 C 5.748530 6.877957 3.182574 10.375612 6.760807 16 C 4.752045 6.433618 1.302694 8.885279 6.010923 17 C 6.074533 8.065933 2.305125 7.760305 7.392710 18 C 5.272588 7.378195 1.379658 6.862299 6.578953 19 C 8.200818 10.351977 6.482498 1.159761 9.070566 20 C 5.637061 7.864895 2.463278 5.387731 6.866171 21 C 6.520585 8.772810 3.726309 4.831171 7.711770 22 C 7.228761 9.484061 4.871047 3.508612 8.313406 23 C 7.154913 9.368172 5.079820 2.595284 8.144343 24 C 6.356576 8.520333 4.247477 3.509602 7.343523 25 C 5.546857 7.729823 2.868336 4.832410 6.664212 26 C 3.999243 4.278557 4.422057 11.312170 4.595304 27 C 4.341760 4.333006 5.189566 11.487762 4.672346 28 C 5.404591 4.864887 6.540762 12.802823 5.485505 29 C 6.097276 5.324923 7.210498 13.886646 6.163168 30 C 5.859589 5.277205 6.683076 13.751018 6.105075 31 C 4.878937 4.773053 5.352073 12.528908 5.370056 32 H 2.099008 2.151207 6.385960 9.625369 1.080757 33 H 3.231827 2.148425 6.122460 12.216434 3.147529 34 H 3.257541 5.002626 1.932304 8.131855 4.377291 35 H 5.106106 6.103347 3.316706 10.931512 6.142244 36 H 6.945318 8.963351 3.347828 7.718246 8.252622 37 H 6.884679 9.092558 4.065698 5.634810 8.101665 38 H 8.046668 10.286217 5.828006 3.490691 9.101366 39 H 6.619323 8.668425 4.887651 3.492419 7.483549 40 H 5.160278 7.227267 2.524946 5.646060 6.247923 41 H 4.133872 4.408604 4.940069 10.687573 4.477289 42 H 7.033512 6.031965 8.285312 14.889402 6.971342 43 H 6.657829 5.955876 7.441443 14.659956 6.878504 44 H 3.261301 3.970418 4.037851 10.876955 4.124545 45 H 2.518682 4.195044 2.735909 9.114858 3.753109 46 H 5.644194 6.905991 3.002840 9.652449 6.640508 47 H 6.655341 7.875070 3.486036 10.575083 7.731212 48 H 6.077115 6.862241 4.185251 11.332476 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523188 0.000000 13 C 3.344289 1.553515 0.000000 14 C 4.760762 2.549354 1.563860 0.000000 15 C 5.838410 3.921358 2.560266 1.535499 0.000000 16 C 5.441650 2.967232 2.521225 1.506492 2.487682 17 C 7.218225 4.773160 4.810356 3.917308 4.684963 18 C 6.664694 4.354181 4.257000 3.669204 4.360366 19 C 10.324747 8.892718 8.891282 8.910273 9.277620 20 C 7.367585 5.318026 5.262340 4.931726 5.495562 21 C 8.336108 6.337685 6.492812 6.137863 6.787614 22 C 9.206554 7.409743 7.555213 7.334399 7.902903 23 C 9.209777 7.603905 7.589597 7.528801 7.943011 24 C 8.342220 6.780048 6.571518 6.589615 6.879433 25 C 7.378451 5.594534 5.323726 5.230152 5.568379 26 C 3.218062 2.512270 1.526215 2.538029 3.004250 27 C 3.602174 3.567509 2.532945 3.628993 3.682576 28 C 4.234994 4.702230 3.806397 4.779046 4.686074 29 C 4.539992 5.063559 4.350784 5.133987 5.128106 30 C 4.236096 4.382789 3.849064 4.428021 4.661195 31 C 3.579500 3.107578 2.563063 3.125308 3.626803 32 H 3.131403 4.460419 5.201858 6.635139 7.615487 33 H 1.080524 2.855975 3.535435 4.813474 5.836685 34 H 4.363253 2.651686 1.924451 2.491889 3.080833 35 H 4.875803 2.750612 2.166407 1.092206 2.154679 36 H 8.142183 5.731029 5.869301 4.953980 5.684955 37 H 8.574538 6.486344 6.781523 6.303654 7.067690 38 H 10.034422 8.262062 8.511601 8.263924 8.883479 39 H 8.595432 7.243627 6.916490 7.064975 7.216520 40 H 6.845423 5.128754 4.620542 4.608407 4.789492 41 H 3.905824 3.807243 2.724884 3.870679 3.832796 42 H 5.363374 6.108048 5.433634 6.185821 6.096305 43 H 4.892596 5.065667 4.698292 5.102642 5.374575 44 H 2.736726 1.090475 2.190187 2.809145 4.227986 45 H 3.309691 1.090374 2.180372 2.760564 4.197294 46 H 6.019382 4.219497 2.781034 2.169177 1.091945 47 H 6.795552 4.715621 3.511042 2.171712 1.092395 48 H 5.800734 4.242646 2.824770 2.173795 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431598 0.000000 18 C 2.226590 1.365957 0.000000 19 C 7.735174 6.613873 5.702542 0.000000 20 C 3.596473 2.537477 1.474654 4.227971 0.000000 21 C 4.717001 3.034816 2.503510 3.719696 1.400133 22 C 5.972937 4.411612 3.775443 2.453595 2.420852 23 C 6.316594 5.202909 4.267028 1.435523 2.792448 24 C 5.538187 4.939184 3.764700 2.454058 2.420863 25 C 4.155509 3.756506 2.486746 3.720498 1.399700 26 C 3.866584 6.243025 5.749561 10.262511 6.751317 27 C 4.882427 7.241747 6.556989 10.503827 7.367103 28 C 6.138281 8.535567 7.911096 11.840148 8.748764 29 C 6.585793 8.991148 8.552482 12.884471 9.541359 30 C 5.874048 8.213036 7.955670 12.697424 9.081015 31 C 4.527408 6.847019 6.598228 11.453993 7.748008 32 H 6.806001 8.009659 7.107751 8.882746 7.185900 33 H 5.698084 7.609755 7.192236 11.231213 8.047192 34 H 2.457796 4.200360 3.180700 7.074857 3.776552 35 H 2.120037 4.266835 4.329015 9.790794 5.699101 36 H 3.490037 1.079757 2.208613 6.611250 2.939836 37 H 4.822994 2.753512 2.729062 4.584856 2.160955 38 H 6.859764 5.077291 4.648725 2.674928 3.403725 39 H 6.179644 5.875620 4.633360 2.675680 3.403864 40 H 3.777879 4.022829 2.686248 4.594058 2.150692 41 H 4.904434 7.145041 6.286129 9.746723 6.909295 42 H 7.651140 10.059078 9.630443 13.903348 10.613381 43 H 6.517411 8.771351 8.654545 13.588382 9.854899 44 H 3.357130 5.095276 4.951445 9.789587 6.059878 45 H 2.576986 3.927532 3.506706 8.031010 4.422015 46 H 2.772141 4.807802 4.203927 8.591552 5.104091 47 H 2.697520 4.501885 4.416727 9.467420 5.611144 48 H 3.440360 5.717133 5.413165 10.250698 6.539131 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407674 1.399599 0.000000 24 C 2.788740 2.426193 1.399023 0.000000 25 C 2.414021 2.788890 2.407760 1.386155 0.000000 26 C 8.007203 9.044386 9.001143 7.908037 6.705393 27 C 8.681557 9.584611 9.342398 8.136872 7.061023 28 C 10.064808 10.968064 10.703264 9.477716 8.426157 29 C 10.819771 11.822668 11.684850 10.514886 9.381909 30 C 10.294182 11.397501 11.422192 10.346317 9.123883 31 C 8.937406 10.065069 10.149726 9.124323 7.869582 32 H 7.941823 8.375148 8.101116 7.354070 6.866426 33 H 9.044996 10.002678 10.063905 9.177916 8.131000 34 H 5.095160 5.981370 5.821353 4.712180 3.530690 35 H 6.793377 8.061588 8.386232 7.534951 6.162579 36 H 2.942495 4.261729 5.272300 5.281076 4.280978 37 H 1.084451 2.133456 3.385753 3.872949 3.401610 38 H 2.146998 1.083865 2.157206 3.407880 3.872728 39 H 3.872706 3.407985 2.156611 1.083974 2.147728 40 H 3.395301 3.872454 3.390953 2.142624 1.083580 41 H 8.242517 9.030681 8.656497 7.398211 6.424138 42 H 11.897850 12.889625 12.723876 11.534321 10.423228 43 H 11.020935 12.176404 12.284549 11.255117 9.999985 44 H 6.996991 8.149686 8.470669 7.718532 6.494160 45 H 5.340298 6.428539 6.724999 6.024372 4.851024 46 H 6.462898 7.449833 7.320178 6.160172 4.928799 47 H 6.816685 7.973861 8.116554 7.143683 5.827491 48 H 7.844709 8.946833 8.938965 7.825431 6.543301 26 27 28 29 30 26 C 0.000000 27 C 1.393697 0.000000 28 C 2.405861 1.385394 0.000000 29 C 2.824990 2.428795 1.384973 0.000000 30 C 2.442971 2.786031 2.380968 1.390400 0.000000 31 C 1.394882 2.379003 2.720705 2.393956 1.384281 32 H 5.566755 5.502774 6.283266 7.050448 7.101881 33 H 3.044375 3.531956 3.906544 3.892059 3.444680 34 H 3.196956 3.608917 4.993412 5.876934 5.635242 35 H 2.757554 4.039059 4.997771 5.054807 4.098816 36 H 7.296500 8.316837 9.605569 10.030645 9.207954 37 H 8.305027 9.120008 10.488743 11.129216 10.479320 38 H 10.015594 10.600609 11.984882 12.809275 12.338379 39 H 8.135720 8.180267 9.468263 10.598331 10.571298 40 H 5.901003 6.141860 7.485380 8.490190 8.323219 41 H 2.145867 1.081638 2.146161 3.402908 3.867564 42 H 3.907973 3.404608 2.147363 1.083172 2.162422 43 H 3.410030 3.868940 3.377579 2.162412 1.083406 44 H 2.750925 3.990860 4.925999 4.984532 4.056144 45 H 3.461186 4.469515 5.690289 6.120912 5.429902 46 H 3.332746 3.678530 4.771734 5.477991 5.250340 47 H 4.010966 4.743290 5.667933 5.992198 5.428209 48 H 2.669470 3.205807 3.957660 4.273271 3.878636 31 32 33 34 35 31 C 0.000000 32 H 6.407937 0.000000 33 H 2.984631 4.162296 0.000000 34 H 4.435148 5.013214 4.928593 0.000000 35 H 2.823080 7.125732 4.722232 3.494042 0.000000 36 H 7.844350 8.822257 8.539095 5.240376 5.211879 37 H 9.100542 8.398612 9.217618 5.625450 6.806038 38 H 10.991399 9.120646 10.835044 7.001960 8.928500 39 H 9.425582 7.403449 9.456985 4.998319 8.072631 40 H 7.126793 6.515325 7.557406 2.756087 5.623758 41 H 3.366970 5.162889 4.112355 3.168755 4.521528 42 H 3.386828 7.809864 4.653975 6.930258 6.062320 43 H 2.135483 7.894240 3.964281 6.556832 4.571601 44 H 2.819422 5.160054 2.701290 3.631735 2.564443 45 H 4.112862 4.601614 3.798962 2.536989 3.069175 46 H 4.260228 7.387619 6.174736 2.652638 3.061286 47 H 4.434618 8.585056 6.758700 3.894507 2.513182 48 H 3.079046 7.836209 5.639241 3.746834 2.473837 36 37 38 39 40 36 H 0.000000 37 H 2.336448 0.000000 38 H 4.726855 2.457705 0.000000 39 H 6.291538 4.956878 4.302685 0.000000 40 H 4.747203 4.297673 4.956300 2.472467 0.000000 41 H 8.220781 8.792525 10.069010 7.339082 5.460209 42 H 11.094677 12.212314 13.880704 11.577076 9.511848 43 H 9.717097 11.122280 13.085443 11.532575 9.240964 44 H 5.985197 6.999766 8.945923 8.243437 6.076246 45 H 4.833044 5.445173 7.240638 6.599332 4.560292 46 H 5.818837 6.900577 8.476947 6.381285 4.041139 47 H 5.394010 7.007551 8.907952 7.554591 5.156468 48 H 6.715000 8.126360 9.937445 8.086623 5.700778 41 42 43 44 45 41 H 0.000000 42 H 4.287711 0.000000 43 H 4.950555 2.519082 0.000000 44 H 4.473680 5.981376 4.535793 0.000000 45 H 4.538979 7.176006 6.085935 1.772285 0.000000 46 H 3.517484 6.438208 6.085100 4.762123 4.409438 47 H 4.911539 6.912137 6.009164 4.908728 4.851431 48 H 3.563048 5.174871 4.577356 4.425044 4.755225 46 47 48 46 H 0.000000 47 H 1.776088 0.000000 48 H 1.774465 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320535 0.0729663 0.0655373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4711573851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4287037840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.001294 0.000165 0.000002 Rot= 1.000000 0.000000 -0.000016 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3001 2531. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2209 1157. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543440 A.U. after 7 cycles NFock= 7 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 0.000010012 0.000011450 -0.000033840 2 9 0.000013691 -0.000014861 -0.000003842 3 9 -0.000016100 -0.000001499 0.000005260 4 8 -0.000033203 0.000002877 0.000012064 5 7 0.000104841 0.000052964 0.000017624 6 7 -0.000050269 -0.000011111 -0.000068908 7 7 0.000008975 0.000021915 -0.000063607 8 7 0.000044224 0.000000762 0.000037443 9 7 -0.000000494 -0.000003868 0.000004617 10 6 -0.000037855 -0.000028283 0.000069243 11 6 -0.000029346 -0.000024204 0.000041650 12 6 -0.000021777 0.000014573 0.000038415 13 6 0.000019204 0.000007261 -0.000027890 14 6 -0.000030742 0.000001842 0.000034609 15 6 -0.000019125 0.000046776 0.000013710 16 6 -0.000081050 0.000010903 -0.000011662 17 6 -0.000018204 0.000017803 -0.000019904 18 6 -0.000002868 -0.000015396 -0.000045362 19 6 0.000027550 -0.000015639 0.000009287 20 6 0.000025011 0.000015430 0.000027647 21 6 -0.000039241 -0.000012757 0.000016855 22 6 0.000015468 -0.000000156 0.000002917 23 6 -0.000037319 0.000013849 -0.000015215 24 6 -0.000006637 -0.000015049 -0.000005256 25 6 0.000042861 0.000004072 -0.000025825 26 6 -0.000027867 -0.000018062 -0.000021379 27 6 0.000006799 0.000005541 -0.000019226 28 6 0.000030412 0.000004816 0.000043080 29 6 -0.000024990 -0.000013369 -0.000035209 30 6 0.000005227 0.000000935 0.000027619 31 6 0.000014417 0.000019779 0.000004695 32 1 0.000023437 0.000006291 -0.000012018 33 1 0.000021667 -0.000011011 0.000008813 34 1 0.000025155 -0.000022103 -0.000010021 35 1 -0.000005649 -0.000009352 0.000007839 36 1 0.000011872 -0.000004558 0.000007509 37 1 0.000005819 0.000002160 -0.000005541 38 1 0.000004061 -0.000000488 0.000010570 39 1 0.000004040 -0.000001902 -0.000006596 40 1 -0.000011103 -0.000006389 0.000004204 41 1 -0.000001373 0.000006876 0.000001159 42 1 -0.000007663 0.000001891 0.000006505 43 1 0.000002917 -0.000000097 -0.000004065 44 1 0.000013356 -0.000020464 0.000001001 45 1 -0.000003998 0.000015337 -0.000006726 46 1 0.000022414 -0.000013333 0.000001698 47 1 0.000002538 -0.000008468 -0.000015784 48 1 0.000000907 -0.000013684 0.000001843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104841 RMS 0.000024307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000072228 RMS 0.000014249 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= 1.76D-07 DEPred=-6.00D-09 R=-2.93D+01 Trust test=-2.93D+01 RLast= 4.44D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00125 0.00146 0.00181 0.00306 Eigenvalues --- 0.00559 0.00675 0.00713 0.00976 0.01045 Eigenvalues --- 0.01180 0.01347 0.01490 0.01628 0.01757 Eigenvalues --- 0.01834 0.01879 0.01995 0.02008 0.02047 Eigenvalues --- 0.02128 0.02146 0.02178 0.02202 0.02218 Eigenvalues --- 0.02251 0.02287 0.02317 0.02480 0.02509 Eigenvalues --- 0.02734 0.03091 0.03191 0.03328 0.03846 Eigenvalues --- 0.04034 0.04297 0.04423 0.04674 0.04877 Eigenvalues --- 0.04913 0.05224 0.05444 0.06046 0.06567 Eigenvalues --- 0.07182 0.07453 0.07865 0.08423 0.09911 Eigenvalues --- 0.10884 0.12405 0.12445 0.12921 0.13172 Eigenvalues --- 0.13923 0.14056 0.14082 0.14590 0.15049 Eigenvalues --- 0.15234 0.15441 0.15787 0.15857 0.16007 Eigenvalues --- 0.16129 0.16370 0.16682 0.17679 0.18676 Eigenvalues --- 0.18862 0.20098 0.20734 0.20792 0.21793 Eigenvalues --- 0.21996 0.22107 0.22181 0.22585 0.23159 Eigenvalues --- 0.23824 0.24465 0.24796 0.25289 0.26216 Eigenvalues --- 0.26405 0.26516 0.27809 0.28996 0.29831 Eigenvalues --- 0.30300 0.30908 0.31562 0.32668 0.33538 Eigenvalues --- 0.33994 0.34142 0.34440 0.34576 0.34797 Eigenvalues --- 0.35061 0.35172 0.35369 0.35512 0.35583 Eigenvalues --- 0.35631 0.35873 0.35909 0.36160 0.36470 Eigenvalues --- 0.36772 0.37154 0.37599 0.37786 0.38544 Eigenvalues --- 0.40144 0.40820 0.41928 0.42729 0.42933 Eigenvalues --- 0.43479 0.43932 0.45397 0.46226 0.46875 Eigenvalues --- 0.47274 0.47570 0.48053 0.48329 0.48620 Eigenvalues --- 0.49229 0.50294 0.51371 0.52936 0.55874 Eigenvalues --- 0.59459 0.62734 1.08817 Eigenvalue 1 is 1.93D-06 Eigenvector: D19 D18 D17 D16 D15 1 -0.37714 -0.35283 -0.34871 -0.26501 -0.24070 D14 D34 D31 D33 D30 1 -0.23658 -0.17902 -0.17777 -0.17689 -0.17564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-1.19051944D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01658 0.64979 0.08813 0.12338 0.12212 Iteration 1 RMS(Cart)= 0.00076708 RMS(Int)= 0.00000016 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 3.27629 -0.00004 -0.00019 0.00001 -0.00018 3.27611 R2 3.24692 0.00001 0.00002 -0.00001 0.00002 3.24694 R3 2.56051 -0.00002 -0.00004 0.00001 -0.00004 2.56047 R4 2.54051 -0.00001 -0.00002 -0.00001 -0.00003 2.54048 R5 2.65319 0.00000 -0.00004 0.00001 -0.00004 2.65316 R6 1.84048 0.00000 -0.00001 0.00001 -0.00001 1.84047 R7 2.55561 -0.00007 -0.00019 0.00002 -0.00017 2.55544 R8 2.54081 -0.00004 -0.00010 0.00000 -0.00010 2.54072 R9 2.73477 0.00003 0.00009 0.00002 0.00011 2.73488 R10 2.49445 -0.00001 -0.00003 0.00001 -0.00001 2.49444 R11 2.56886 0.00004 0.00012 0.00000 0.00012 2.56898 R12 2.49652 -0.00001 0.00002 -0.00002 0.00000 2.49652 R13 2.46174 0.00004 0.00010 -0.00001 0.00010 2.46183 R14 2.60718 -0.00003 -0.00007 0.00000 -0.00008 2.60710 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04234 0.00001 0.00003 0.00000 0.00003 2.04237 R17 2.04190 -0.00002 -0.00005 -0.00001 -0.00006 2.04183 R18 2.93572 0.00003 0.00012 -0.00001 0.00011 2.93583 R19 2.06070 -0.00002 -0.00006 0.00001 -0.00005 2.06064 R20 2.06051 -0.00001 -0.00004 0.00000 -0.00003 2.06047 R21 2.95527 0.00002 0.00011 0.00002 0.00014 2.95540 R22 2.88413 -0.00001 0.00000 0.00002 0.00002 2.88415 R23 2.90167 0.00000 0.00001 -0.00001 0.00000 2.90168 R24 2.84686 -0.00004 -0.00011 -0.00002 -0.00013 2.84673 R25 2.06397 0.00000 -0.00002 -0.00002 -0.00004 2.06393 R26 2.06348 0.00003 0.00008 0.00000 0.00008 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06412 -0.00001 -0.00001 0.00000 -0.00001 2.06411 R29 2.58128 0.00002 0.00003 0.00001 0.00004 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78669 0.00004 0.00012 0.00001 0.00013 2.78682 R32 2.71275 0.00003 0.00011 -0.00002 0.00009 2.71283 R33 2.64587 0.00002 0.00003 0.00001 0.00004 2.64590 R34 2.64505 0.00003 0.00007 0.00001 0.00008 2.64513 R35 2.61835 0.00002 0.00005 0.00000 0.00004 2.61840 R36 2.04931 -0.00001 -0.00002 0.00000 -0.00001 2.04930 R37 2.64486 0.00000 -0.00001 -0.00001 -0.00002 2.64484 R38 2.04821 0.00001 0.00002 0.00000 0.00002 2.04823 R39 2.64377 0.00001 0.00003 -0.00001 0.00002 2.64379 R40 2.61945 0.00000 -0.00001 -0.00001 -0.00002 2.61943 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04767 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63594 -0.00003 -0.00006 0.00000 -0.00007 2.63588 R45 2.61801 -0.00003 -0.00007 0.00000 -0.00007 2.61794 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61722 0.00002 0.00006 0.00000 0.00006 2.61728 R48 2.62748 0.00000 -0.00001 -0.00001 -0.00002 2.62746 R49 2.04690 -0.00001 -0.00002 0.00000 -0.00002 2.04688 R50 2.61591 -0.00002 -0.00002 0.00000 -0.00003 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56318 -0.00002 -0.00002 -0.00001 -0.00003 1.56315 A2 1.86143 0.00006 0.00021 0.00002 0.00023 1.86167 A3 1.91273 0.00002 0.00007 -0.00002 0.00006 1.91279 A4 2.11201 -0.00002 -0.00005 0.00001 -0.00005 2.11197 A5 2.25655 0.00000 -0.00005 0.00001 -0.00004 2.25651 A6 1.78805 0.00000 0.00001 0.00000 0.00001 1.78806 A7 1.78570 -0.00003 -0.00008 -0.00001 -0.00009 1.78562 A8 1.95798 -0.00001 -0.00005 0.00000 -0.00005 1.95793 A9 2.00931 0.00000 -0.00002 0.00001 -0.00002 2.00929 A10 2.12246 0.00002 0.00019 0.00000 0.00019 2.12265 A11 2.15139 -0.00002 -0.00017 -0.00001 -0.00017 2.15122 A12 1.92896 0.00001 0.00001 0.00002 0.00004 1.92900 A13 2.14431 0.00000 0.00002 0.00000 0.00001 2.14433 A14 2.20989 -0.00001 -0.00003 -0.00002 -0.00005 2.20984 A15 1.95471 -0.00003 -0.00013 0.00003 -0.00010 1.95461 A16 1.90147 0.00002 0.00004 0.00000 0.00004 1.90151 A17 1.85941 0.00000 0.00006 0.00001 0.00007 1.85948 A18 1.93106 0.00000 -0.00015 -0.00002 -0.00017 1.93089 A19 1.91766 0.00002 0.00020 0.00000 0.00021 1.91787 A20 1.89740 -0.00001 -0.00001 -0.00002 -0.00003 1.89736 A21 1.91393 0.00000 0.00008 0.00000 0.00008 1.91400 A22 1.92950 -0.00001 -0.00009 -0.00002 -0.00011 1.92939 A23 1.86932 0.00000 -0.00008 0.00000 -0.00008 1.86924 A24 1.91511 0.00003 0.00015 0.00001 0.00017 1.91528 A25 1.90797 0.00000 -0.00004 0.00002 -0.00002 1.90795 A26 1.92744 -0.00002 -0.00003 -0.00001 -0.00004 1.92740 A27 1.94411 -0.00004 -0.00030 -0.00002 -0.00032 1.94380 A28 1.92661 0.00002 0.00011 -0.00002 0.00009 1.92670 A29 1.88468 0.00002 0.00020 0.00001 0.00021 1.88490 A30 1.91503 0.00001 -0.00010 0.00002 -0.00007 1.91495 A31 1.90240 0.00001 0.00008 -0.00001 0.00007 1.90247 A32 1.88982 -0.00001 0.00002 0.00001 0.00003 1.88985 A33 1.92250 -0.00001 -0.00009 0.00001 -0.00008 1.92242 A34 1.92553 0.00003 0.00024 0.00001 0.00024 1.92577 A35 1.92852 0.00002 0.00012 -0.00001 0.00011 1.92864 A36 1.89892 -0.00001 -0.00004 0.00001 -0.00004 1.89888 A37 1.89650 -0.00001 -0.00012 -0.00002 -0.00014 1.89636 A38 1.89113 -0.00002 -0.00012 0.00001 -0.00011 1.89103 A39 1.98459 0.00003 0.00007 0.00001 0.00008 1.98468 A40 2.14568 0.00000 -0.00003 0.00003 0.00000 2.14568 A41 2.15283 -0.00003 -0.00004 -0.00004 -0.00008 2.15274 A42 1.92596 0.00002 0.00001 0.00001 0.00002 1.92598 A43 2.10993 0.00001 0.00015 0.00001 0.00015 2.11009 A44 2.24707 -0.00002 -0.00016 -0.00002 -0.00018 2.24689 A45 1.99295 -0.00001 -0.00001 -0.00001 -0.00002 1.99293 A46 2.08172 0.00000 0.00001 0.00001 0.00002 2.08173 A47 2.20847 0.00001 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 -0.00001 0.00002 0.00002 2.11350 A49 2.09050 -0.00001 -0.00007 -0.00001 -0.00008 2.09042 A50 2.07920 0.00001 0.00007 -0.00001 0.00007 2.07927 A51 2.10645 -0.00001 -0.00006 0.00000 -0.00006 2.10639 A52 2.10009 0.00000 -0.00002 0.00001 -0.00002 2.10007 A53 2.07650 0.00001 0.00008 -0.00001 0.00007 2.07657 A54 2.08814 0.00000 -0.00002 0.00000 -0.00001 2.08813 A55 2.09950 0.00001 0.00005 -0.00001 0.00004 2.09954 A56 2.09551 0.00000 -0.00003 0.00000 -0.00003 2.09548 A57 2.09192 0.00000 -0.00004 0.00001 -0.00003 2.09188 A58 2.09327 -0.00001 -0.00003 -0.00001 -0.00004 2.09323 A59 2.09800 0.00001 0.00007 0.00000 0.00007 2.09807 A60 2.08826 0.00000 -0.00003 0.00001 -0.00002 2.08824 A61 2.09523 0.00000 0.00003 -0.00001 0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10628 -0.00001 -0.00004 0.00000 -0.00004 2.10624 A64 2.08509 0.00000 -0.00004 -0.00001 -0.00005 2.08504 A65 2.09181 0.00001 0.00008 0.00001 0.00009 2.09189 A66 2.09902 0.00000 -0.00002 0.00001 -0.00001 2.09901 A67 2.13986 -0.00001 0.00000 0.00000 -0.00001 2.13985 A68 2.04389 0.00001 0.00002 -0.00001 0.00001 2.04389 A69 2.09309 0.00000 -0.00001 0.00000 -0.00001 2.09309 A70 2.08864 0.00000 -0.00001 -0.00001 -0.00002 2.08862 A71 2.10144 0.00000 0.00002 0.00000 0.00003 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07597 0.00000 -0.00001 0.00000 -0.00002 2.07595 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06230 -0.00001 -0.00004 0.00000 -0.00003 2.06227 A76 2.10195 0.00001 0.00008 -0.00001 0.00007 2.10202 A77 2.11893 0.00000 -0.00004 0.00001 -0.00003 2.11890 A78 2.08150 0.00000 0.00002 -0.00001 0.00001 2.08152 A79 2.11859 -0.00001 -0.00007 0.00002 -0.00005 2.11854 A80 2.08309 0.00001 0.00005 -0.00001 0.00004 2.08313 A81 2.08399 -0.00001 -0.00004 0.00000 -0.00004 2.08394 A82 2.05150 0.00001 0.00004 -0.00001 0.00003 2.05154 A83 2.14764 0.00000 0.00000 0.00001 0.00001 2.14765 A84 3.14132 -0.00001 -0.00018 0.00008 -0.00010 3.14122 A85 3.14224 0.00000 0.00003 0.00004 0.00007 3.14232 D1 0.00018 0.00000 -0.00006 0.00003 -0.00003 0.00015 D2 3.12815 0.00000 -0.00026 0.00005 -0.00021 3.12794 D3 0.00815 0.00000 -0.00001 -0.00004 -0.00005 0.00810 D4 -3.11272 0.00000 -0.00001 0.00001 0.00000 -3.11272 D5 1.25617 0.00001 0.00009 0.00009 0.00019 1.25636 D6 -0.85768 -0.00001 -0.00010 0.00009 0.00000 -0.85768 D7 -2.95842 0.00002 0.00004 0.00012 0.00016 -2.95826 D8 0.00515 0.00001 0.00013 0.00003 0.00016 0.00531 D9 3.08652 0.00000 -0.00030 -0.00005 -0.00035 3.08616 D10 -0.00642 0.00000 -0.00002 -0.00004 -0.00006 -0.00648 D11 -3.14080 -0.00001 -0.00031 -0.00001 -0.00032 -3.14112 D12 -3.08131 0.00001 0.00046 0.00004 0.00050 -3.08080 D13 0.06750 0.00000 0.00017 0.00007 0.00024 0.06774 D14 -1.58786 0.00000 0.00064 0.00011 0.00075 -1.58712 D15 2.55332 0.00001 0.00089 0.00011 0.00100 2.55433 D16 0.50930 0.00001 0.00085 0.00013 0.00099 0.51029 D17 1.48039 -0.00001 0.00012 0.00001 0.00013 1.48053 D18 -0.66160 0.00000 0.00037 0.00002 0.00039 -0.66122 D19 -2.70563 0.00000 0.00033 0.00004 0.00037 -2.70525 D20 -0.00241 -0.00002 -0.00020 -0.00001 -0.00021 -0.00262 D21 3.13188 0.00001 0.00013 0.00004 0.00018 3.13205 D22 -0.00126 0.00002 0.00019 -0.00001 0.00018 -0.00108 D23 -3.13541 -0.00001 -0.00015 -0.00007 -0.00022 -3.13562 D24 0.00455 -0.00001 -0.00010 0.00003 -0.00007 0.00448 D25 3.13859 0.00000 0.00021 0.00000 0.00021 3.13880 D26 -0.00848 0.00001 0.00011 -0.00001 0.00010 -0.00838 D27 -3.13639 0.00001 0.00031 -0.00003 0.00028 -3.13610 D28 0.01517 -0.00001 -0.00012 -0.00002 -0.00014 0.01503 D29 -3.13660 0.00000 0.00002 -0.00002 -0.00001 -3.13661 D30 0.94848 -0.00001 -0.00046 0.00011 -0.00034 0.94813 D31 3.07099 0.00000 -0.00041 0.00009 -0.00032 3.07067 D32 -1.09603 0.00000 -0.00038 0.00010 -0.00028 -1.09631 D33 3.07360 0.00000 -0.00061 0.00012 -0.00048 3.07311 D34 -1.08708 0.00000 -0.00056 0.00010 -0.00046 -1.08754 D35 1.02909 0.00000 -0.00053 0.00011 -0.00042 1.02867 D36 -1.11437 0.00000 -0.00058 0.00008 -0.00050 -1.11487 D37 1.00814 0.00000 -0.00054 0.00006 -0.00047 1.00767 D38 3.12431 0.00000 -0.00050 0.00007 -0.00044 3.12388 D39 -1.04041 0.00001 0.00017 0.00012 0.00029 -1.04013 D40 1.09160 0.00000 -0.00009 0.00013 0.00004 1.09164 D41 -3.12875 0.00001 0.00012 0.00014 0.00025 -3.12850 D42 3.12962 0.00000 0.00002 0.00013 0.00015 3.12977 D43 -1.02155 0.00000 -0.00023 0.00014 -0.00010 -1.02165 D44 1.04128 0.00000 -0.00003 0.00014 0.00012 1.04140 D45 1.02520 -0.00001 -0.00001 0.00010 0.00010 1.02530 D46 -3.12597 -0.00001 -0.00026 0.00011 -0.00015 -3.12612 D47 -1.06314 0.00000 -0.00006 0.00012 0.00006 -1.06307 D48 -0.02890 -0.00001 -0.00084 0.00002 -0.00082 -0.02971 D49 -3.13822 -0.00001 -0.00070 0.00012 -0.00058 -3.13880 D50 2.04356 -0.00002 -0.00082 0.00003 -0.00079 2.04278 D51 -1.06577 -0.00002 -0.00068 0.00013 -0.00055 -1.06631 D52 -2.13094 0.00001 -0.00067 0.00005 -0.00062 -2.13156 D53 1.04292 0.00001 -0.00053 0.00015 -0.00038 1.04253 D54 1.00617 0.00000 -0.00005 0.00008 0.00003 1.00620 D55 3.10287 0.00000 -0.00001 0.00010 0.00009 3.10296 D56 -1.08944 0.00000 0.00008 0.00010 0.00018 -1.08926 D57 -1.13252 0.00000 0.00008 0.00010 0.00018 -1.13234 D58 0.96418 0.00000 0.00012 0.00011 0.00023 0.96441 D59 3.05506 0.00000 0.00021 0.00012 0.00033 3.05538 D60 3.08397 0.00000 0.00007 0.00008 0.00015 3.08412 D61 -1.10251 0.00000 0.00011 0.00009 0.00020 -1.10231 D62 0.98836 0.00001 0.00020 0.00010 0.00030 0.98866 D63 2.36801 0.00003 0.00119 -0.00037 0.00082 2.36883 D64 -0.78852 0.00002 0.00097 -0.00035 0.00062 -0.78790 D65 -1.76614 -0.00001 0.00082 -0.00039 0.00043 -1.76570 D66 1.36052 -0.00001 0.00060 -0.00036 0.00023 1.36076 D67 0.30832 0.00000 0.00087 -0.00038 0.00049 0.30881 D68 -2.84820 0.00000 0.00065 -0.00035 0.00029 -2.84791 D69 -0.01473 0.00000 0.00007 0.00004 0.00011 -0.01462 D70 3.13791 0.00000 -0.00007 0.00004 -0.00003 3.13789 D71 3.10406 0.00000 0.00008 -0.00001 0.00007 3.10412 D72 -0.02648 0.00000 -0.00007 -0.00001 -0.00007 -0.02656 D73 2.83248 0.00000 -0.00042 0.00027 -0.00015 2.83233 D74 -0.30684 -0.00001 -0.00066 0.00019 -0.00046 -0.30731 D75 -0.32067 0.00001 -0.00027 0.00027 0.00000 -0.32067 D76 2.82319 0.00000 -0.00050 0.00019 -0.00032 2.82288 D77 3.13216 0.00000 -0.00003 -0.00008 -0.00011 3.13205 D78 -0.02804 -0.00001 -0.00027 -0.00008 -0.00034 -0.02838 D79 -0.01169 0.00001 0.00020 0.00000 0.00020 -0.01149 D80 3.11130 0.00000 -0.00004 0.00000 -0.00003 3.11126 D81 -3.13602 0.00001 0.00026 0.00009 0.00035 -3.13568 D82 -0.00034 0.00000 -0.00005 0.00006 0.00001 -0.00033 D83 0.00780 0.00000 0.00003 0.00001 0.00004 0.00783 D84 -3.13971 -0.00001 -0.00027 -0.00002 -0.00029 -3.14000 D85 0.00754 -0.00001 -0.00026 -0.00001 -0.00028 0.00726 D86 3.13934 -0.00001 -0.00022 0.00000 -0.00022 3.13912 D87 -3.11569 0.00000 -0.00003 -0.00002 -0.00004 -3.11574 D88 0.01611 0.00000 0.00002 -0.00001 0.00001 0.01612 D89 3.13829 0.00000 0.00008 0.00005 0.00013 3.13842 D90 0.00058 0.00000 0.00010 0.00002 0.00011 0.00070 D91 0.00646 0.00000 0.00004 0.00004 0.00008 0.00654 D92 -3.13124 0.00000 0.00005 0.00001 0.00006 -3.13118 D93 3.14107 0.00000 0.00014 -0.00004 0.00010 3.14117 D94 0.00257 0.00000 0.00003 -0.00003 -0.00001 0.00256 D95 -0.00441 0.00000 0.00013 0.00000 0.00012 -0.00429 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 0.00016 -0.00001 -0.00019 -0.00001 -0.00020 -0.00004 D98 -3.13550 0.00000 0.00011 0.00002 0.00013 -3.13536 D99 3.13866 0.00000 -0.00007 -0.00002 -0.00009 3.13857 D100 0.00300 0.00001 0.00023 0.00002 0.00025 0.00324 D101 -3.10908 -0.00001 -0.00023 0.00003 -0.00019 -3.10927 D102 0.02686 -0.00001 -0.00016 0.00002 -0.00015 0.02671 D103 0.00198 -0.00001 -0.00036 -0.00006 -0.00042 0.00156 D104 3.13792 -0.00001 -0.00030 -0.00007 -0.00037 3.13755 D105 -0.02276 0.00000 0.00009 -0.00005 0.00004 -0.02272 D106 3.10778 0.00001 0.00040 -0.00002 0.00039 3.10817 D107 -3.13304 0.00000 0.00022 0.00005 0.00027 -3.13277 D108 -0.00250 0.00001 0.00054 0.00008 0.00062 -0.00189 D109 3.13926 0.00001 0.00017 0.00000 0.00017 3.13943 D110 -0.00004 -0.00001 -0.00017 -0.00002 -0.00020 -0.00024 D111 0.00336 0.00001 0.00011 0.00001 0.00012 0.00349 D112 -3.13594 -0.00001 -0.00023 -0.00001 -0.00024 -3.13618 D113 -3.14079 0.00000 0.00019 0.00007 0.00027 -3.14052 D114 0.00038 0.00000 -0.00007 -0.00001 -0.00007 0.00031 D115 -0.00149 0.00001 0.00054 0.00009 0.00063 -0.00086 D116 3.13967 0.00001 0.00028 0.00002 0.00029 3.13997 D117 0.00100 -0.00001 -0.00036 -0.00008 -0.00043 0.00057 D118 3.14138 0.00000 -0.00019 -0.00007 -0.00026 3.14112 D119 -3.14016 0.00000 -0.00009 0.00000 -0.00009 -3.14025 D120 0.00022 0.00000 0.00008 0.00001 0.00008 0.00031 D121 3.13175 0.00001 0.00013 0.00002 0.00015 3.13190 D122 0.00101 0.00000 -0.00018 -0.00001 -0.00019 0.00083 D123 -0.00866 0.00000 -0.00004 0.00001 -0.00002 -0.00868 D124 -3.13939 -0.00001 -0.00035 -0.00001 -0.00036 -3.13975 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.004332 0.000006 NO RMS Displacement 0.000767 0.000004 NO Predicted change in Energy=-1.796838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992474 7.929487 6.676487 2 9 0 -2.010156 10.812068 2.836415 3 9 0 2.406603 9.473071 -0.004721 4 8 0 1.072850 8.393399 4.466289 5 7 0 1.119640 11.166149 5.085532 6 7 0 2.149159 10.902506 5.921741 7 7 0 2.709116 12.540459 4.466464 8 7 0 -0.511067 7.358883 6.486021 9 7 0 3.787498 4.281785 11.980720 10 6 0 3.073299 11.751157 5.511673 11 6 0 1.473927 12.137891 4.226551 12 6 0 -0.104060 10.395640 5.143555 13 6 0 -0.064779 9.168839 4.191184 14 6 0 -1.365113 8.318742 4.371050 15 6 0 -1.373031 7.102991 3.433154 16 6 0 -1.498615 7.859537 5.799552 17 6 0 -2.208843 7.238455 8.040536 18 6 0 -0.890643 7.009159 7.765460 19 6 0 2.996615 4.745015 11.270099 20 6 0 0.109850 6.431307 8.681925 21 6 0 -0.108046 6.401674 10.064700 22 6 0 0.832768 5.846521 10.917081 23 6 0 2.016973 5.317772 10.390832 24 6 0 2.250541 5.350011 9.011809 25 6 0 1.300364 5.903996 8.168209 26 6 0 0.060079 9.652929 2.749160 27 6 0 1.185062 9.327083 1.993749 28 6 0 1.308998 9.802178 0.698320 29 6 0 0.347609 10.602844 0.104259 30 6 0 -0.780354 10.934264 0.846586 31 6 0 -0.902571 10.458346 2.140712 32 1 0 4.042237 11.807109 5.987174 33 1 0 0.809680 12.516234 3.462943 34 1 0 0.910167 7.951467 5.318806 35 1 0 -2.220160 8.955841 4.134675 36 1 0 -2.757077 7.025501 8.946057 37 1 0 -1.010790 6.830083 10.486053 38 1 0 0.658578 5.829007 11.986727 39 1 0 3.169156 4.940843 8.607156 40 1 0 1.475194 5.925501 7.099052 41 1 0 1.959336 8.707848 2.426153 42 1 0 0.479399 10.957131 -0.910803 43 1 0 -1.564426 11.557556 0.433663 44 1 0 -0.944048 11.046098 4.897800 45 1 0 -0.211324 10.060674 6.175625 46 1 0 -0.492845 6.482562 3.614201 47 1 0 -2.268797 6.500460 3.600141 48 1 0 -1.364842 7.424933 2.389428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901058 0.000000 3 F 8.727613 5.419661 0.000000 4 O 4.650489 4.243982 4.789000 0.000000 5 N 5.469606 3.870339 5.516653 2.841442 0.000000 6 N 5.987058 5.179509 6.101845 3.093929 1.352280 7 N 7.658550 5.283553 5.430642 4.458192 2.190527 8 N 2.553282 5.243222 7.423767 2.767369 4.372167 9 N 9.349258 12.644196 13.134196 8.985619 10.102254 10 C 7.263302 5.820688 6.005394 4.045882 2.083414 11 C 6.607692 3.978583 5.086729 3.773534 1.344490 12 C 4.095696 3.021509 5.801664 2.419251 1.447236 13 C 4.035359 2.884458 4.879130 1.403990 2.488363 14 C 2.848660 2.997976 5.891153 2.440964 3.846063 15 C 3.718185 3.810417 5.632219 2.952093 5.045097 16 C 1.733644 4.214178 7.179402 2.945340 4.277705 17 C 1.718206 6.316096 9.540546 4.987850 5.936129 18 C 2.539795 6.325418 8.793088 4.081170 5.338896 19 C 8.192150 11.532732 12.240269 7.956343 9.110591 20 C 3.986319 7.606278 9.486053 4.748552 6.030956 21 C 4.704692 8.678577 10.823594 6.058357 6.999967 22 C 6.078969 9.901315 11.615274 6.939520 7.898589 23 C 6.761063 10.172231 11.202047 6.741740 7.947007 24 C 6.292586 9.280254 9.915735 5.595616 7.107887 25 C 4.975571 7.967229 8.986593 4.466889 6.101295 26 C 5.264240 2.374256 3.622483 2.358104 2.978445 27 C 6.429083 3.622800 2.346776 2.645338 3.597994 28 C 7.599217 4.075305 1.344364 4.029642 4.598250 29 C 7.842013 3.614901 2.351110 4.943170 5.072122 30 C 6.921698 2.342384 3.607840 4.795062 4.651066 31 C 5.597863 1.354942 4.065007 3.684373 3.641742 32 H 8.062150 6.895568 6.635197 4.773234 3.124958 33 H 6.769157 3.353833 4.882181 4.251321 2.133447 34 H 4.132117 4.782635 5.735376 0.973937 3.229934 35 H 2.847926 2.274898 6.229692 3.357115 4.116291 36 H 2.454293 7.226598 10.619352 6.050439 6.861309 37 H 4.432669 8.681699 11.345497 6.559197 7.246090 38 H 6.777968 10.755522 12.654233 7.956426 8.736370 39 H 7.115136 9.726151 9.761506 5.784584 7.440214 40 H 4.914731 7.361812 7.994771 3.630956 5.625395 41 H 6.572032 4.511422 2.587424 2.246528 3.717610 42 H 8.876232 4.501174 2.595677 5.986488 6.034039 43 H 7.360370 2.554925 4.506255 5.764476 5.384913 44 H 4.131953 2.332524 6.142963 3.360193 2.075684 45 H 3.539437 3.866616 6.737618 2.711225 2.044955 46 H 4.209433 4.653150 5.517839 2.613189 5.167292 47 H 3.468391 4.386357 6.609902 3.937009 5.954539 48 H 4.613311 3.476911 4.914328 3.345688 5.238160 6 7 8 9 10 6 N 0.000000 7 N 2.261476 0.000000 8 N 4.466819 6.426268 0.000000 9 N 9.123011 11.217515 7.624822 0.000000 10 C 1.320000 1.359445 5.752313 9.907077 0.000000 11 C 2.203584 1.321102 5.646621 11.278216 2.087844 12 C 2.437105 3.601758 3.345110 9.963446 3.473981 13 C 3.301810 4.374711 2.956584 9.969965 4.273124 14 C 4.629317 5.867822 2.474637 10.037604 5.725556 15 C 5.747625 6.877333 3.182525 10.375507 6.759848 16 C 4.751931 6.433752 1.302745 8.885388 6.010822 17 C 6.075092 8.066695 2.305095 7.760351 7.393284 18 C 5.272366 7.378138 1.379619 6.862360 6.578672 19 C 8.199867 10.350896 6.482556 1.159767 9.069254 20 C 5.636400 7.864352 2.463316 5.387726 6.865371 21 C 6.520473 8.772761 3.726341 4.831182 7.711548 22 C 7.228367 9.483668 4.871080 3.508583 8.312830 23 C 7.153985 9.367199 5.079830 2.595336 8.143124 24 C 6.355234 8.518979 4.247547 3.509668 7.341836 25 C 5.545464 7.728528 2.868403 4.832457 6.662565 26 C 3.998871 4.278360 4.421876 11.312141 4.594947 27 C 4.340571 4.331610 5.189525 11.487702 4.670906 28 C 5.403769 4.863890 6.540627 12.802744 5.484492 29 C 6.097415 5.325401 7.210235 13.886646 6.163451 30 C 5.860056 5.278237 6.682746 13.750989 6.105817 31 C 4.879191 4.773740 5.351790 12.528862 5.370501 32 H 2.099127 2.151180 6.384993 9.623824 1.080774 33 H 3.231718 2.148370 6.122225 12.215812 3.147476 34 H 3.256879 5.002155 1.932215 8.131832 4.376526 35 H 5.106276 6.103878 3.316640 10.931567 6.142526 36 H 6.946137 8.964418 3.347758 7.718071 8.253491 37 H 6.884973 9.092940 4.065662 5.634840 8.101926 38 H 8.046507 10.286042 5.828066 3.490568 9.101047 39 H 6.617649 8.666668 4.887758 3.492512 7.481416 40 H 5.158572 7.225701 2.525000 5.646170 6.245957 41 H 4.131790 4.406127 4.940154 10.687467 4.474716 42 H 7.033828 6.032708 8.285012 14.889430 6.971872 43 H 6.658738 5.957579 7.441065 14.659961 6.879837 44 H 3.261442 3.970488 4.038004 10.877096 4.124685 45 H 2.518931 4.195180 2.736031 9.115111 3.753307 46 H 5.642768 6.904856 3.002603 9.652119 6.638967 47 H 6.654785 7.874752 3.486375 10.575223 7.730573 48 H 6.076097 6.861474 4.185137 11.332205 6.939865 11 12 13 14 15 11 C 0.000000 12 C 2.523169 0.000000 13 C 3.344270 1.553575 0.000000 14 C 4.760979 2.549612 1.563932 0.000000 15 C 5.838225 3.921390 2.560051 1.535501 0.000000 16 C 5.441935 2.967648 2.521310 1.506423 2.487564 17 C 7.218986 4.773932 4.810499 3.917146 4.684539 18 C 6.664755 4.354463 4.256960 3.669080 4.360089 19 C 10.323990 8.892597 8.891197 8.910279 9.277476 20 C 7.367236 5.318058 5.262254 4.931690 5.495424 21 C 8.336115 6.337937 6.492862 6.137835 6.787447 22 C 9.206282 7.409840 7.555202 7.334377 7.902749 23 C 9.209088 7.603778 7.589469 7.528752 7.942822 24 C 8.341292 6.779816 6.571345 6.589610 6.879288 25 C 7.377550 5.594265 5.323489 5.230122 5.568247 26 C 3.218181 2.512308 1.526226 2.538061 3.003970 27 C 3.601318 3.567201 2.532955 3.629283 3.682704 28 C 4.234522 4.702026 3.806374 4.779162 4.685958 29 C 4.540732 5.063738 4.350792 5.133814 5.127486 30 C 4.237295 4.383086 3.849041 4.427724 4.660499 31 C 3.580410 3.107832 2.563037 3.125101 3.626313 32 H 3.131362 4.460461 5.201310 6.634756 7.614255 33 H 1.080492 2.855923 3.535543 4.813867 5.836807 34 H 4.363141 2.652046 1.924589 2.491993 3.080355 35 H 4.876491 2.751134 2.166617 1.092187 2.154718 36 H 8.143198 5.731960 5.869514 4.953861 5.684514 37 H 8.574848 6.486728 6.781599 6.303564 7.067467 38 H 10.034299 8.262249 8.511651 8.263936 8.883360 39 H 8.594243 7.243292 6.916292 7.065012 7.216415 40 H 6.844345 5.128367 4.620222 4.608356 4.789330 41 H 3.904133 3.806641 2.724864 3.871173 3.833312 42 H 5.364297 6.108269 5.433636 6.185571 6.095560 43 H 4.894321 5.066143 4.698284 5.102220 5.373707 44 H 2.736639 1.090446 2.190097 2.809490 4.228157 45 H 3.309651 1.090356 2.180562 2.760806 4.197452 46 H 6.018797 4.219272 2.780690 2.169154 1.091987 47 H 6.795660 4.715998 3.511022 2.171888 1.092394 48 H 5.800484 4.242628 2.824482 2.173872 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226559 1.365978 0.000000 19 C 7.735258 6.613933 5.702597 0.000000 20 C 3.596536 2.537559 1.474722 4.227959 0.000000 21 C 4.717047 3.034928 2.503598 3.719734 1.400152 22 C 5.972996 4.411733 3.775525 2.453603 2.420849 23 C 6.316627 5.202925 4.267036 1.435569 2.792390 24 C 5.538275 4.939200 3.764730 2.454082 2.420864 25 C 4.155593 3.756543 2.486785 3.720514 1.399744 26 C 3.866610 6.243104 5.749492 10.262420 6.751223 27 C 4.882617 7.241864 6.556978 10.503701 7.367040 28 C 6.138331 8.535573 7.910994 11.839994 8.748638 29 C 6.585639 8.991054 8.552300 12.884385 9.541205 30 C 5.873817 8.212947 7.955465 12.697320 9.080838 31 C 4.527271 6.847041 6.598092 11.453886 7.747870 32 H 6.805848 8.010300 7.107455 8.881205 7.185025 33 H 5.698490 7.610571 7.192400 11.230592 8.046978 34 H 2.458007 4.200527 3.180719 7.074778 3.776501 35 H 2.119983 4.266766 4.328947 9.790815 5.699096 36 H 3.489963 1.079759 2.208542 6.611108 2.939746 37 H 4.822970 2.753661 2.729126 4.584924 2.160957 38 H 6.859859 5.077506 4.648864 2.674884 3.403761 39 H 6.179765 5.875624 4.633395 2.675703 3.403885 40 H 3.777927 4.022731 2.686186 4.594116 2.150695 41 H 4.904781 7.145217 6.286184 9.746557 6.909262 42 H 7.650915 10.058910 9.630215 13.903278 10.613203 43 H 6.517088 8.771227 8.654313 13.588309 9.854716 44 H 3.357808 5.096532 4.952090 9.789722 6.060247 45 H 2.577510 3.928473 3.507248 8.031237 4.422329 46 H 2.771893 4.807126 4.203391 8.591168 5.103694 47 H 2.697718 4.501704 4.416783 9.467545 5.611352 48 H 3.440309 5.716829 5.412897 10.250395 6.538924 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407678 1.399591 0.000000 24 C 2.788819 2.426245 1.399035 0.000000 25 C 2.414121 2.788951 2.407746 1.386145 0.000000 26 C 8.007250 9.044375 9.001010 7.907844 6.705139 27 C 8.681612 9.584585 9.342251 8.136677 7.060791 28 C 10.064816 10.968003 10.703080 9.477468 8.425861 29 C 10.819789 11.822653 11.684706 10.514650 9.381589 30 C 10.294173 11.397463 11.422025 10.346066 9.123549 31 C 8.937418 10.065038 10.149567 9.124099 7.869291 32 H 7.941649 8.374562 8.099716 7.352055 6.864512 33 H 9.045068 10.002488 10.063352 9.177186 8.130312 34 H 5.095305 5.981428 5.821239 4.711948 3.530367 35 H 6.793378 8.061593 8.386199 7.534959 6.162568 36 H 2.942429 4.261680 5.272122 5.280893 4.280847 37 H 1.084444 2.133515 3.385779 3.873021 3.401686 38 H 2.147056 1.083877 2.157191 3.407920 3.872801 39 H 3.872793 3.408038 2.156642 1.083982 2.147725 40 H 3.395358 3.872505 3.390970 2.142660 1.083570 41 H 8.242567 9.030626 8.656330 7.398022 6.423942 42 H 11.897855 12.889611 12.723737 11.534079 10.422889 43 H 11.020936 12.176391 12.284402 11.254874 9.999648 44 H 6.997601 8.150118 8.470819 7.718541 6.494164 45 H 5.340772 6.428889 6.725206 6.024539 4.851140 46 H 6.462473 7.449420 7.319744 6.159790 4.928420 47 H 6.816827 7.974018 8.116654 7.143816 5.827686 48 H 7.844514 8.946606 8.938639 7.825103 6.543003 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405830 1.385356 0.000000 29 C 2.824980 2.428800 1.385007 0.000000 30 C 2.442936 2.786014 2.380965 1.390392 0.000000 31 C 1.394848 2.378984 2.720677 2.393945 1.384268 32 H 5.566221 5.501038 6.281905 7.050476 7.102457 33 H 3.044652 3.531306 3.906221 3.892984 3.446182 34 H 3.196983 3.608862 4.993304 5.876885 5.635219 35 H 2.757729 4.039420 4.997977 5.054731 4.098625 36 H 7.296663 8.316990 9.605627 10.030646 9.208002 37 H 8.305103 9.120087 10.488779 11.129269 10.479348 38 H 10.015649 10.600628 11.984876 12.809343 12.338433 39 H 8.135492 8.180029 9.467969 10.598049 10.571006 40 H 5.900664 6.141584 7.485026 8.489766 8.322772 41 H 2.145854 1.081631 2.146137 3.402920 3.867540 42 H 3.907954 3.404621 2.147424 1.083162 2.162387 43 H 3.410007 3.868922 3.377567 2.162374 1.083405 44 H 2.750609 3.990192 4.925362 4.984264 4.056063 45 H 3.461298 4.469467 5.690261 6.121098 5.430066 46 H 3.332454 3.678660 4.771672 5.477480 5.249762 47 H 4.010722 4.743356 5.667673 5.991354 5.427351 48 H 2.669040 3.205737 3.957342 4.272424 3.877807 31 32 33 34 35 31 C 0.000000 32 H 6.408241 0.000000 33 H 2.985800 4.162213 0.000000 34 H 4.435171 5.012241 4.928633 0.000000 35 H 2.823021 7.125945 4.723087 3.494264 0.000000 36 H 7.844510 8.823233 8.540167 5.240520 5.211899 37 H 9.100589 8.399035 9.217944 5.625657 6.805985 38 H 10.991450 9.120389 10.834977 7.002093 8.928547 39 H 9.425322 7.400824 9.456035 4.998013 8.072671 40 H 7.126400 6.513010 7.556583 2.755553 5.623711 41 H 3.366932 5.159920 4.111015 3.168644 4.522027 42 H 3.386794 7.810145 4.655056 6.930196 6.062147 43 H 2.135493 7.895469 3.966356 6.556837 4.571257 44 H 2.819346 5.160321 2.701051 3.632094 2.565151 45 H 4.112966 4.601992 3.798798 2.537841 3.069456 46 H 4.259801 7.385715 6.174516 2.651755 3.061309 47 H 4.434113 8.584148 6.759096 3.894232 2.513361 48 H 3.078498 7.834779 5.639355 3.746220 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336513 0.000000 38 H 4.726941 2.457838 0.000000 39 H 6.291335 4.956959 4.302713 0.000000 40 H 4.746952 4.297692 4.956363 2.472536 0.000000 41 H 8.220948 8.792589 10.068975 7.338854 5.460021 42 H 11.094602 12.212351 13.880780 11.576790 9.511398 43 H 9.717139 11.122322 13.085538 11.532288 9.240495 44 H 5.986707 7.000557 8.946471 8.243295 6.076081 45 H 4.834091 5.445700 7.241039 6.599444 4.560342 46 H 5.818094 6.900100 8.476562 6.380968 4.040753 47 H 5.393785 7.007640 8.908154 7.554730 5.156591 48 H 6.714704 8.126164 9.937271 8.086284 5.700409 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950530 2.518992 0.000000 44 H 4.472817 5.981136 4.535965 0.000000 45 H 4.538771 7.176225 6.086187 1.772225 0.000000 46 H 3.518032 6.437600 6.084379 4.762046 4.409426 47 H 4.912017 6.911086 6.008072 4.909349 4.851952 48 H 3.563338 5.173894 4.576398 4.425137 4.755316 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774405 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320527 0.0729748 0.0655347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4963399177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4538857009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000481 -0.000006 -0.000100 Rot= 1.000000 -0.000003 0.000008 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2266 859. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 7 cycles NFock= 7 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 0.000001787 0.000003748 0.000000754 2 9 0.000001186 0.000000965 0.000000776 3 9 -0.000000603 -0.000001210 -0.000001570 4 8 -0.000002814 -0.000000863 0.000002564 5 7 0.000005123 -0.000004834 0.000000992 6 7 0.000001363 0.000003182 -0.000006794 7 7 0.000003072 -0.000005561 -0.000003558 8 7 0.000004648 0.000000110 0.000003676 9 7 -0.000007874 0.000003934 -0.000008130 10 6 0.000000016 -0.000005695 0.000007723 11 6 -0.000006414 0.000002397 -0.000001716 12 6 0.000000597 0.000005589 0.000001494 13 6 0.000002226 -0.000004339 -0.000001369 14 6 0.000003084 0.000003864 -0.000003080 15 6 0.000000691 0.000001995 -0.000001531 16 6 -0.000004543 0.000000497 0.000000129 17 6 0.000001411 -0.000002517 0.000002713 18 6 -0.000000484 0.000002777 0.000000764 19 6 0.000011067 -0.000011984 0.000007069 20 6 0.000003034 -0.000005641 -0.000000503 21 6 -0.000001332 0.000002515 -0.000004389 22 6 0.000000012 -0.000000166 -0.000001225 23 6 -0.000002018 -0.000001072 -0.000002800 24 6 0.000001500 -0.000001127 -0.000001773 25 6 -0.000007439 0.000001844 0.000000036 26 6 0.000000545 0.000006485 0.000004169 27 6 -0.000001442 -0.000001433 0.000003013 28 6 -0.000004324 0.000000833 -0.000003900 29 6 0.000004776 0.000002928 0.000002251 30 6 -0.000001876 -0.000000932 0.000003752 31 6 -0.000002970 0.000000462 0.000000206 32 1 0.000002482 -0.000001712 0.000001446 33 1 0.000000013 0.000000519 -0.000000491 34 1 0.000000920 0.000000906 -0.000002071 35 1 -0.000002229 0.000003717 0.000001329 36 1 -0.000000489 0.000001284 -0.000000585 37 1 0.000001884 -0.000000457 -0.000000891 38 1 0.000000484 -0.000001922 0.000000683 39 1 -0.000001059 -0.000002277 -0.000001688 40 1 -0.000000173 -0.000000731 0.000000139 41 1 0.000000161 -0.000000709 -0.000000563 42 1 -0.000001200 0.000001297 0.000000269 43 1 -0.000000070 0.000001035 -0.000000163 44 1 0.000002603 0.000002050 0.000000990 45 1 0.000002094 -0.000002605 -0.000000183 46 1 -0.000002322 0.000000302 0.000000296 47 1 -0.000002770 0.000001492 0.000001757 48 1 -0.000002333 0.000001063 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011984 RMS 0.000003137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011882 RMS 0.000001780 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= -1.76D-07 DEPred=-1.80D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 3.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00124 0.00176 0.00280 0.00321 Eigenvalues --- 0.00560 0.00659 0.00731 0.00996 0.01056 Eigenvalues --- 0.01275 0.01338 0.01635 0.01668 0.01807 Eigenvalues --- 0.01887 0.01961 0.02012 0.02060 0.02067 Eigenvalues --- 0.02122 0.02167 0.02189 0.02217 0.02245 Eigenvalues --- 0.02265 0.02312 0.02409 0.02482 0.02533 Eigenvalues --- 0.02887 0.03178 0.03259 0.03483 0.04016 Eigenvalues --- 0.04095 0.04351 0.04725 0.04813 0.05002 Eigenvalues --- 0.05117 0.05350 0.05452 0.06096 0.06619 Eigenvalues --- 0.07159 0.07507 0.07909 0.08514 0.10316 Eigenvalues --- 0.11094 0.12394 0.12568 0.12997 0.13193 Eigenvalues --- 0.13932 0.14027 0.14259 0.14777 0.15051 Eigenvalues --- 0.15329 0.15558 0.15851 0.15863 0.16011 Eigenvalues --- 0.16176 0.16501 0.16829 0.17779 0.18827 Eigenvalues --- 0.19769 0.20224 0.20735 0.20856 0.21867 Eigenvalues --- 0.22025 0.22140 0.22327 0.22633 0.23121 Eigenvalues --- 0.23905 0.24589 0.24838 0.25755 0.26329 Eigenvalues --- 0.26553 0.26668 0.28507 0.29309 0.30277 Eigenvalues --- 0.30538 0.31093 0.31828 0.32958 0.33638 Eigenvalues --- 0.33910 0.34336 0.34486 0.34660 0.34819 Eigenvalues --- 0.35077 0.35252 0.35449 0.35558 0.35603 Eigenvalues --- 0.35708 0.35927 0.35999 0.36285 0.36624 Eigenvalues --- 0.36955 0.37331 0.37749 0.38293 0.38686 Eigenvalues --- 0.40418 0.40719 0.42071 0.42830 0.43413 Eigenvalues --- 0.44071 0.44510 0.45577 0.46241 0.47094 Eigenvalues --- 0.47314 0.47669 0.48199 0.48412 0.49016 Eigenvalues --- 0.49169 0.50393 0.51323 0.52970 0.55924 Eigenvalues --- 0.59960 0.63034 1.09920 Eigenvalue 1 is 5.19D-06 Eigenvector: D65 D63 D67 D17 D19 1 0.35338 0.34906 0.34001 0.27280 0.24695 D18 D14 D66 D64 D68 1 0.24497 0.19284 0.18888 0.18456 0.17551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-1.55080508D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.41919 0.01062 0.40656 0.12043 0.04320 Iteration 1 RMS(Cart)= 0.00099196 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 -0.00003 -0.00004 3.27608 R2 3.24694 0.00000 0.00000 0.00003 0.00003 3.24697 R3 2.56047 0.00000 -0.00001 -0.00003 -0.00003 2.56044 R4 2.54048 0.00000 0.00001 0.00002 0.00002 2.54050 R5 2.65316 0.00000 0.00000 0.00002 0.00002 2.65317 R6 1.84047 0.00000 0.00000 -0.00004 -0.00004 1.84043 R7 2.55544 0.00000 -0.00001 0.00003 0.00002 2.55546 R8 2.54072 0.00000 0.00000 -0.00006 -0.00006 2.54066 R9 2.73488 -0.00001 0.00000 0.00009 0.00008 2.73496 R10 2.49444 -0.00001 -0.00001 0.00003 0.00002 2.49446 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49652 0.00000 0.00001 0.00002 0.00003 2.49655 R13 2.46183 0.00000 0.00001 -0.00002 -0.00001 2.46182 R14 2.60710 0.00000 0.00000 0.00002 0.00001 2.60712 R15 2.19164 -0.00001 -0.00001 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04183 0.00000 0.00000 -0.00002 -0.00002 2.04181 R18 2.93583 0.00000 0.00001 0.00001 0.00002 2.93585 R19 2.06064 0.00000 0.00000 -0.00005 -0.00005 2.06059 R20 2.06047 0.00000 0.00000 0.00002 0.00001 2.06049 R21 2.95540 -0.00001 -0.00002 -0.00001 -0.00003 2.95537 R22 2.88415 0.00000 -0.00001 0.00001 0.00001 2.88416 R23 2.90168 0.00000 0.00001 -0.00002 -0.00001 2.90166 R24 2.84673 0.00000 0.00001 -0.00006 -0.00004 2.84668 R25 2.06393 0.00000 0.00001 0.00002 0.00003 2.06397 R26 2.06356 0.00000 0.00000 0.00003 0.00003 2.06359 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58132 0.00000 -0.00001 -0.00002 -0.00002 2.58130 R30 2.04045 0.00000 0.00000 0.00000 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 -0.00004 -0.00004 2.78678 R32 2.71283 0.00000 0.00000 -0.00005 -0.00005 2.71278 R33 2.64590 0.00000 0.00000 -0.00002 -0.00003 2.64588 R34 2.64513 -0.00001 -0.00001 -0.00004 -0.00005 2.64509 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64378 R40 2.61943 0.00000 0.00001 0.00001 0.00001 2.61945 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63372 0.00000 0.00000 0.00002 0.00002 2.63374 R44 2.63588 0.00000 0.00000 0.00010 0.00010 2.63598 R45 2.61794 0.00000 0.00001 -0.00003 -0.00002 2.61792 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61728 0.00000 0.00000 -0.00002 -0.00002 2.61726 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 -0.00003 -0.00003 2.04685 R50 2.61589 0.00000 0.00000 0.00002 0.00002 2.61591 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00001 0.00001 0.00002 1.56316 A2 1.86167 0.00000 -0.00002 0.00014 0.00012 1.86179 A3 1.91279 0.00000 0.00001 0.00003 0.00004 1.91282 A4 2.11197 0.00000 0.00000 0.00002 0.00002 2.11198 A5 2.25651 0.00000 -0.00001 -0.00006 -0.00007 2.25644 A6 1.78806 0.00000 0.00000 -0.00004 -0.00003 1.78803 A7 1.78562 0.00000 0.00001 -0.00001 0.00000 1.78561 A8 1.95793 0.00000 0.00000 0.00003 0.00003 1.95795 A9 2.00929 0.00000 -0.00001 0.00001 0.00001 2.00930 A10 2.12265 0.00000 0.00000 0.00005 0.00005 2.12270 A11 2.15122 0.00000 0.00001 -0.00007 -0.00006 2.15116 A12 1.92900 -0.00001 -0.00002 0.00001 -0.00001 1.92899 A13 2.14433 0.00000 0.00000 0.00003 0.00004 2.14436 A14 2.20984 0.00000 0.00001 -0.00004 -0.00003 2.20981 A15 1.95461 -0.00001 -0.00002 -0.00012 -0.00014 1.95447 A16 1.90151 0.00000 0.00000 0.00002 0.00001 1.90153 A17 1.85948 0.00000 0.00000 -0.00007 -0.00006 1.85941 A18 1.93089 0.00000 0.00001 -0.00001 0.00000 1.93089 A19 1.91787 0.00000 -0.00001 0.00015 0.00014 1.91801 A20 1.89736 0.00000 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0.00000 0.00000 -0.00001 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00004 0.00004 0.00034 D121 3.13190 0.00000 -0.00001 0.00007 0.00006 3.13195 D122 0.00083 0.00000 0.00000 0.00019 0.00020 0.00102 D123 -0.00868 0.00000 -0.00001 0.00002 0.00002 -0.00866 D124 -3.13975 0.00000 0.00000 0.00015 0.00016 -3.13959 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004679 0.000006 NO RMS Displacement 0.000992 0.000004 NO Predicted change in Energy=-4.548448D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992002 7.930894 6.677217 2 9 0 -2.010861 10.811068 2.835411 3 9 0 2.407547 9.473554 -0.003878 4 8 0 1.072916 8.394125 4.466775 5 7 0 1.119085 11.166774 5.085461 6 7 0 2.148186 10.904028 5.922483 7 7 0 2.708719 12.540662 4.465923 8 7 0 -0.511031 7.358772 6.486122 9 7 0 3.787352 4.280178 11.980007 10 6 0 3.072415 11.752462 5.512132 11 6 0 1.473785 12.137518 4.225569 12 6 0 -0.104593 10.396150 5.143501 13 6 0 -0.064891 9.169196 4.191325 14 6 0 -1.365053 8.318892 4.371294 15 6 0 -1.372746 7.103086 3.433481 16 6 0 -1.498513 7.859725 5.799789 17 6 0 -2.208485 7.239243 8.041038 18 6 0 -0.890479 7.009260 7.765664 19 6 0 2.996451 4.743676 11.269585 20 6 0 0.109974 6.431068 8.681925 21 6 0 -0.107420 6.402124 10.064780 22 6 0 0.833338 5.846629 10.917004 23 6 0 2.016937 5.316819 10.390470 24 6 0 2.250004 5.348361 9.011353 25 6 0 1.299879 5.902722 8.167928 26 6 0 0.060058 9.652961 2.749195 27 6 0 1.185418 9.327433 1.994189 28 6 0 1.309518 9.802285 0.698700 29 6 0 0.348037 10.602467 0.104164 30 6 0 -0.780330 10.933525 0.846048 31 6 0 -0.902855 10.457747 2.140209 32 1 0 4.041038 11.809189 5.988196 33 1 0 0.810000 12.514906 3.461103 34 1 0 0.910235 7.952100 5.319220 35 1 0 -2.220207 8.955871 4.134902 36 1 0 -2.756588 7.026728 8.946736 37 1 0 -1.009698 6.831327 10.486316 38 1 0 0.659585 5.829680 11.986730 39 1 0 3.168149 4.938366 8.606454 40 1 0 1.474331 5.923721 7.098704 41 1 0 1.959858 8.708667 2.426976 42 1 0 0.479994 10.956689 -0.910882 43 1 0 -1.564498 11.556416 0.432703 44 1 0 -0.944588 11.046438 4.897434 45 1 0 -0.211919 10.061464 6.175663 46 1 0 -0.492457 6.482812 3.614659 47 1 0 -2.268387 6.500379 3.600474 48 1 0 -1.364572 7.424850 2.389707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900766 0.000000 3 F 8.727655 5.419672 0.000000 4 O 4.650182 4.244131 4.788857 0.000000 5 N 5.468606 3.871151 5.516203 2.841213 0.000000 6 N 5.985874 5.180380 6.102072 3.094335 1.352291 7 N 7.657545 5.284364 5.429270 4.457535 2.190508 8 N 2.553245 5.243617 7.423645 2.767418 4.372643 9 N 9.349168 12.644976 13.133488 8.985620 10.103446 10 C 7.262159 5.821576 6.005151 4.045886 2.083405 11 C 6.606778 3.979292 5.084962 3.772515 1.344459 12 C 4.094741 3.022134 5.801512 2.419213 1.447280 13 C 4.034976 2.884622 4.879069 1.403999 2.488292 14 C 2.848646 2.997823 5.891340 2.440998 3.845960 15 C 3.718748 3.809726 5.632510 2.952244 5.044980 16 C 1.733625 4.214315 7.179436 2.945294 4.277693 17 C 1.718222 6.316291 9.540470 4.987655 5.935795 18 C 2.539788 6.325851 8.792924 4.081108 5.339172 19 C 8.192055 11.533503 12.239670 7.956380 9.111755 20 C 3.986299 7.606843 9.485712 4.748509 6.031565 21 C 4.704629 8.679035 10.822968 6.057964 6.999988 22 C 6.078912 9.901881 11.614576 6.939206 7.898892 23 C 6.760999 10.172947 11.201496 6.741747 7.948034 24 C 6.292559 9.281077 9.915465 5.596016 7.109539 25 C 4.975534 7.967973 8.986445 4.467341 6.102831 26 C 5.264023 2.374310 3.622473 2.358099 2.978474 27 C 6.428990 3.622848 2.346747 2.645261 3.597712 28 C 7.599200 4.075303 1.344377 4.029552 4.598017 29 C 7.842078 3.614918 2.351106 4.943137 5.072108 30 C 6.921692 2.342386 3.607832 4.795075 4.651323 31 C 5.597675 1.354924 4.065035 3.684443 3.642179 32 H 8.060991 6.896505 6.635393 4.773587 3.124970 33 H 6.768439 3.354372 4.879351 4.249863 2.133431 34 H 4.131834 4.782865 5.735167 0.973916 3.229921 35 H 2.847738 2.274699 6.230056 3.357135 4.116130 36 H 2.454313 7.226730 10.619263 6.050201 6.860778 37 H 4.432585 8.681993 11.344739 6.558543 7.245486 38 H 6.777913 10.756028 12.653374 7.955937 8.736317 39 H 7.115099 9.727060 9.761366 5.785258 7.442387 40 H 4.914725 7.362634 7.994928 3.631952 5.627517 41 H 6.571941 4.511488 2.587379 2.246416 3.717086 42 H 8.876341 4.501142 2.595728 5.986442 6.033962 43 H 7.360444 2.554954 4.506225 5.764528 5.385313 44 H 4.131119 2.333297 6.142771 3.360142 2.075712 45 H 3.538325 3.867219 6.737505 2.711295 2.044951 46 H 4.209980 4.652588 5.518005 2.613353 5.167188 47 H 3.469343 4.385622 6.610257 3.937139 5.954444 48 H 4.613822 3.476034 4.914806 3.345901 5.238095 6 7 8 9 10 6 N 0.000000 7 N 2.261489 0.000000 8 N 4.467434 6.426505 0.000000 9 N 9.124464 11.218756 7.624736 0.000000 10 C 1.320010 1.359443 5.752760 9.908560 0.000000 11 C 2.203596 1.321119 5.646769 11.279259 2.087853 12 C 2.437164 3.601772 3.345667 9.964445 3.474025 13 C 3.302161 4.374368 2.956817 9.970248 4.273228 14 C 4.629467 5.867530 2.474607 10.037479 5.725559 15 C 5.747979 6.876883 3.182224 10.374899 6.759951 16 C 4.751974 6.433596 1.302739 8.885304 6.010784 17 C 6.074497 8.066311 2.305082 7.760258 7.392727 18 C 5.272573 7.378273 1.379626 6.862265 6.578822 19 C 8.201280 10.352082 6.482490 1.159765 9.070674 20 C 5.637038 7.864813 2.463297 5.387651 6.865922 21 C 6.520240 8.772656 3.726241 4.831148 7.711296 22 C 7.228510 9.483858 4.870997 3.508553 8.312940 23 C 7.155211 9.368176 5.079777 2.595307 8.144306 24 C 6.357430 8.520595 4.247571 3.509609 7.343937 25 C 5.547496 7.729936 2.868440 4.832402 6.664428 26 C 3.999401 4.278011 4.421998 11.312267 4.595217 27 C 4.340976 4.330675 5.189511 11.487445 4.670914 28 C 5.404176 4.862965 6.540597 12.802391 5.484534 29 C 6.097895 5.324881 7.210336 13.886536 6.163671 30 C 5.860655 5.278243 6.682950 13.751211 6.106279 31 C 4.879920 4.773986 5.352021 12.529246 5.371119 32 H 2.099172 2.151150 6.385567 9.625598 1.080781 33 H 3.231727 2.148362 6.122220 12.216672 3.147469 34 H 3.257350 5.001755 1.932277 8.131845 4.376641 35 H 5.106234 6.103655 3.316661 10.931539 6.142437 36 H 6.945242 8.963857 3.347746 7.717993 8.252657 37 H 6.883873 9.092209 4.065516 5.634817 8.100847 38 H 8.046119 10.285852 5.827963 3.490549 9.100633 39 H 6.620660 8.668908 4.887794 3.492489 7.484377 40 H 5.161495 7.227665 2.525131 5.646098 6.248624 41 H 4.132028 4.404802 4.940058 10.686985 4.474444 42 H 7.034239 6.032099 8.285095 14.889238 6.972016 43 H 6.659379 5.957851 7.441363 14.660360 6.880406 44 H 3.261328 3.970586 4.038660 10.878251 4.124637 45 H 2.518752 4.195206 2.736858 9.116350 3.753212 46 H 5.643244 6.904326 3.002158 9.651291 6.639121 47 H 6.655072 7.874364 3.485987 10.574395 7.730652 48 H 6.076567 6.861042 4.184915 11.331599 6.940073 11 12 13 14 15 11 C 0.000000 12 C 2.523141 0.000000 13 C 3.343595 1.553586 0.000000 14 C 4.760477 2.549522 1.563914 0.000000 15 C 5.837435 3.921308 2.560005 1.535493 0.000000 16 C 5.441712 2.967689 2.521337 1.506400 2.487516 17 C 7.218727 4.773693 4.810406 3.917147 4.684718 18 C 6.664912 4.354811 4.257091 3.669074 4.359954 19 C 10.324998 8.893584 8.891502 8.910179 9.276919 20 C 7.367677 5.318680 5.262453 4.931645 5.495110 21 C 8.336147 6.338079 6.492764 6.137705 6.787233 22 C 9.206561 7.410209 7.555198 7.334256 7.902443 23 C 9.209938 7.604682 7.589745 7.528664 7.942317 24 C 8.342596 6.781193 6.571925 6.589601 6.878665 25 C 7.378694 5.595588 5.324080 5.230121 5.567656 26 C 3.217348 2.512397 1.526230 2.538087 3.003837 27 C 3.599831 3.567135 2.532927 3.629420 3.682864 28 C 4.233095 4.701982 3.806341 4.779302 4.686069 29 C 4.539788 5.063829 4.350823 5.133984 5.127486 30 C 4.236956 4.383320 3.849102 4.427818 4.660261 31 C 3.580332 3.108179 2.563128 3.125071 3.625893 32 H 3.131365 4.460544 5.201631 6.634935 7.614659 33 H 1.080481 2.855883 3.534463 4.813090 5.835490 34 H 4.362497 2.652194 1.924666 2.491994 3.080396 35 H 4.876133 2.750909 2.166582 1.092205 2.154761 36 H 8.142829 5.731552 5.869356 4.953860 5.684790 37 H 8.574398 6.486359 6.781239 6.303381 7.067400 38 H 10.034309 8.262348 8.511497 8.263788 8.883130 39 H 8.595976 7.245018 6.917068 7.065016 7.215635 40 H 6.845887 5.130150 4.621164 4.608438 4.788591 41 H 3.902336 3.806451 2.724816 3.871348 3.833692 42 H 5.363311 6.108314 5.433649 6.185754 6.095604 43 H 4.894351 5.066474 4.698391 5.102337 5.373415 44 H 2.736857 1.090419 2.190090 2.809470 4.228062 45 H 3.309753 1.090364 2.180678 2.760801 4.197509 46 H 6.017892 4.219243 2.780650 2.169127 1.092004 47 H 6.794993 4.715927 3.510995 2.171904 1.092390 48 H 5.799646 4.242588 2.824490 2.173936 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431513 0.000000 18 C 2.226581 1.365966 0.000000 19 C 7.735188 6.613828 5.702504 0.000000 20 C 3.596526 2.537545 1.474702 4.227887 0.000000 21 C 4.716980 3.034926 2.503544 3.719679 1.400138 22 C 5.972937 4.411716 3.775473 2.453543 2.420827 23 C 6.316575 5.202859 4.266970 1.435543 2.792344 24 C 5.538274 4.939137 3.764700 2.454065 2.420848 25 C 4.155592 3.756462 2.486747 3.720486 1.399720 26 C 3.866646 6.243069 5.749577 10.262579 6.751323 27 C 4.882647 7.241788 6.556920 10.503506 7.366907 28 C 6.138378 8.535541 7.910939 11.839716 8.748479 29 C 6.585782 8.991165 8.552406 12.884338 9.541238 30 C 5.873975 8.213113 7.955695 12.697576 9.081064 31 C 4.527366 6.847132 6.598330 11.454287 7.748162 32 H 6.805908 8.009688 7.107641 8.882888 7.185654 33 H 5.698192 7.610497 7.192566 11.231428 8.047366 34 H 2.457955 4.200342 3.180662 7.074824 3.776472 35 H 2.119959 4.266714 4.328961 9.790802 5.699104 36 H 3.489974 1.079754 2.208529 6.611006 2.939747 37 H 4.822871 2.753701 2.729069 4.584869 2.160949 38 H 6.859789 5.077517 4.648817 2.674817 3.403745 39 H 6.179761 5.875536 4.633356 2.675753 3.403864 40 H 3.777974 4.022651 2.686179 4.594084 2.150688 41 H 4.904783 7.145067 6.286016 9.746149 6.908974 42 H 7.651063 10.059035 9.630308 13.903160 10.613204 43 H 6.517322 8.771514 8.654666 13.588734 9.855085 44 H 3.358007 5.096510 4.952623 9.790858 6.061032 45 H 2.577646 3.928209 3.507776 8.032468 4.423204 46 H 2.771792 4.807262 4.203144 8.590400 5.103213 47 H 2.697686 4.502012 4.416605 9.466772 5.610931 48 H 3.440307 5.717008 5.412799 10.249851 6.538646 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407665 1.399586 0.000000 24 C 2.788830 2.426256 1.399028 0.000000 25 C 2.414113 2.788946 2.407727 1.386153 0.000000 26 C 8.007108 9.044292 9.001144 7.908228 6.705529 27 C 8.681204 9.584184 9.342055 8.136765 7.060935 28 C 10.064406 10.967574 10.702815 9.477455 8.425916 29 C 10.819621 11.822479 11.684666 10.514805 9.381786 30 C 10.294243 11.397570 11.422263 10.346458 9.123935 31 C 8.937540 10.065232 10.149933 9.124635 7.869796 32 H 7.941322 8.374640 8.101103 7.354561 6.866698 33 H 9.045237 10.002845 10.064059 9.178140 8.131123 34 H 5.094938 5.981146 5.821261 4.712355 3.530852 35 H 6.793302 8.061540 8.386192 7.535031 6.162631 36 H 2.942490 4.261708 5.272067 5.280820 4.280754 37 H 1.084442 2.133519 3.385770 3.873030 3.401672 38 H 2.147063 1.083878 2.157192 3.407927 3.872797 39 H 3.872809 3.408067 2.156671 1.083987 2.147724 40 H 3.395352 3.872497 3.390941 2.142647 1.083566 41 H 8.241956 9.029999 8.655931 7.397964 6.423974 42 H 11.897659 12.889392 12.723635 11.534168 10.423031 43 H 11.021194 12.176693 12.284803 11.255382 10.000131 44 H 6.997998 8.150721 8.471871 7.719963 6.495504 45 H 5.341060 6.429440 6.726370 6.026238 4.852812 46 H 6.462108 7.448940 7.319032 6.158927 4.927600 47 H 6.816648 7.973687 8.115963 7.142872 5.826779 48 H 7.844307 8.946305 8.938155 7.824523 6.542478 26 27 28 29 30 26 C 0.000000 27 C 1.393714 0.000000 28 C 2.405822 1.385344 0.000000 29 C 2.825011 2.428809 1.384995 0.000000 30 C 2.442963 2.786024 2.380941 1.390397 0.000000 31 C 1.394900 2.379037 2.720694 2.393983 1.384280 32 H 5.566745 5.501433 6.282327 7.050977 7.103103 33 H 3.043017 3.528846 3.903677 3.890999 3.445059 34 H 3.196991 3.608753 4.993177 5.876846 5.635261 35 H 2.757847 4.039677 4.998285 5.055097 4.098893 36 H 7.296582 8.316885 9.605573 10.030738 9.208139 37 H 8.304759 9.119501 10.488221 11.128972 10.479285 38 H 10.015436 10.600078 11.984307 12.809057 12.338452 39 H 8.136038 8.180292 9.468093 10.598302 10.571486 40 H 5.901323 6.142051 7.485350 8.490158 8.323301 41 H 2.145870 1.081634 2.146131 3.402926 3.867552 42 H 3.907969 3.404634 2.147443 1.083145 2.162349 43 H 3.410053 3.868933 3.377529 2.162348 1.083405 44 H 2.750640 3.990080 4.925269 4.984319 4.056287 45 H 3.461434 4.469461 5.690261 6.121221 5.430321 46 H 3.332288 3.678730 4.771670 5.477368 5.249469 47 H 4.010624 4.743539 5.667829 5.991410 5.427151 48 H 2.668947 3.206042 3.957582 4.272468 3.877502 31 32 33 34 35 31 C 0.000000 32 H 6.409016 0.000000 33 H 2.985052 4.162192 0.000000 34 H 4.435275 5.012643 4.927660 0.000000 35 H 2.823091 7.125961 4.722593 3.494256 0.000000 36 H 7.844554 8.822280 8.540072 5.240303 5.211819 37 H 9.100541 8.397745 9.217808 5.625047 6.805842 38 H 10.991551 9.119822 10.835182 7.001656 8.928464 39 H 9.425973 7.404418 9.457243 4.998668 8.072763 40 H 7.127066 6.516129 7.557591 2.756644 5.623847 41 H 3.366993 5.160119 4.108411 3.168466 4.522285 42 H 3.386794 7.810574 4.653085 6.930139 6.062531 43 H 2.135515 7.896166 3.965874 6.556938 4.571549 44 H 2.819679 5.160234 2.701485 3.632244 2.564982 45 H 4.113311 4.601883 3.799017 2.538137 3.069245 46 H 4.259405 7.386241 6.173016 2.651769 3.061338 47 H 4.433714 8.584493 6.757990 3.894254 2.513439 48 H 3.077969 7.835315 5.637847 3.746303 2.474235 36 37 38 39 40 36 H 0.000000 37 H 2.336688 0.000000 38 H 4.727020 2.457853 0.000000 39 H 6.291228 4.956973 4.302743 0.000000 40 H 4.746843 4.297681 4.956355 2.472500 0.000000 41 H 8.220770 8.791794 10.068176 7.339011 5.460467 42 H 11.094715 12.212040 13.880449 11.576962 9.511725 43 H 9.717403 11.122473 13.085778 11.532855 9.241066 44 H 5.986507 7.000500 8.946845 8.244996 6.077744 45 H 4.833613 5.445362 7.241271 6.601494 4.562494 46 H 5.818349 6.899904 8.476164 6.379919 4.039728 47 H 5.394247 7.007756 8.907982 7.553518 5.155393 48 H 6.714972 8.126087 9.937033 8.085549 5.699772 41 42 43 44 45 41 H 0.000000 42 H 4.287761 0.000000 43 H 4.950544 2.518897 0.000000 44 H 4.472599 5.981139 4.536319 0.000000 45 H 4.538649 7.176301 6.086538 1.772243 0.000000 46 H 3.518362 6.437527 6.084042 4.761997 4.409557 47 H 4.912402 6.911196 6.007807 4.909298 4.852008 48 H 3.563904 5.173992 4.575988 4.425040 4.755397 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774409 1.771296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320573 0.0729693 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4949061967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4524501114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000408 0.000378 -0.000371 Rot= 1.000000 -0.000013 -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 8.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2365 1277. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2210 1158. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 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 -0.000020010 -0.000032535 -0.000003849 2 9 0.000004027 0.000003421 0.000010873 3 9 -0.000007780 -0.000002340 -0.000002068 4 8 0.000000184 0.000008516 -0.000019759 5 7 -0.000012625 -0.000053961 -0.000006935 6 7 -0.000009020 0.000029949 -0.000000712 7 7 0.000004644 -0.000031311 -0.000022529 8 7 0.000014246 -0.000037413 -0.000004257 9 7 -0.000007598 -0.000001015 -0.000000681 10 6 0.000000248 0.000003499 0.000010485 11 6 0.000010149 0.000055006 0.000027773 12 6 0.000054819 0.000009043 -0.000025539 13 6 -0.000002416 -0.000015134 0.000039396 14 6 -0.000015776 -0.000000093 -0.000029807 15 6 0.000006891 -0.000018970 0.000003509 16 6 0.000013636 0.000049901 0.000030318 17 6 -0.000002548 0.000026582 0.000005615 18 6 0.000002871 0.000023991 -0.000020028 19 6 0.000033090 -0.000013744 0.000006357 20 6 -0.000012993 -0.000008960 -0.000000584 21 6 0.000002397 -0.000001401 0.000009588 22 6 -0.000007273 0.000004076 -0.000005464 23 6 -0.000010208 -0.000000637 0.000000792 24 6 -0.000004928 0.000001167 -0.000011999 25 6 0.000017374 -0.000005207 0.000000611 26 6 -0.000023341 0.000016018 -0.000014124 27 6 -0.000018609 0.000001551 0.000016777 28 6 0.000025602 0.000005939 -0.000016804 29 6 -0.000011047 0.000002283 0.000019974 30 6 -0.000007765 -0.000008861 0.000007289 31 6 0.000040181 -0.000008732 0.000007977 32 1 -0.000001417 -0.000011340 0.000000114 33 1 -0.000007289 0.000004998 -0.000002624 34 1 -0.000010999 -0.000007524 0.000011770 35 1 0.000006380 -0.000007927 -0.000000501 36 1 -0.000003654 -0.000002183 0.000000819 37 1 0.000001037 0.000001776 -0.000001420 38 1 -0.000000241 -0.000003982 -0.000000381 39 1 -0.000003068 -0.000001237 0.000004063 40 1 -0.000004214 0.000000588 -0.000004490 41 1 -0.000002237 0.000002072 -0.000002316 42 1 0.000005153 0.000001296 -0.000010359 43 1 -0.000002957 0.000000026 0.000003094 44 1 -0.000015847 0.000014480 -0.000000908 45 1 -0.000001051 -0.000009121 -0.000010190 46 1 -0.000008543 0.000006198 -0.000003987 47 1 -0.000006917 0.000001973 0.000005695 48 1 -0.000000559 0.000009278 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055006 RMS 0.000015631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000048072 RMS 0.000008739 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 8.65D-08 DEPred=-4.55D-09 R=-1.90D+01 Trust test=-1.90D+01 RLast= 3.68D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00006 0.00151 0.00224 0.00256 0.00394 Eigenvalues --- 0.00576 0.00646 0.00783 0.00942 0.01066 Eigenvalues --- 0.01242 0.01291 0.01627 0.01686 0.01747 Eigenvalues --- 0.01817 0.01936 0.01995 0.02019 0.02080 Eigenvalues --- 0.02154 0.02162 0.02170 0.02215 0.02245 Eigenvalues --- 0.02262 0.02295 0.02334 0.02453 0.02520 Eigenvalues --- 0.02835 0.02965 0.03257 0.03901 0.03982 Eigenvalues --- 0.04209 0.04464 0.04698 0.04804 0.04930 Eigenvalues --- 0.05337 0.05434 0.05740 0.06017 0.06137 Eigenvalues --- 0.06694 0.07267 0.07934 0.08302 0.10181 Eigenvalues --- 0.10894 0.12297 0.12813 0.12845 0.13115 Eigenvalues --- 0.13724 0.13949 0.14157 0.14787 0.14878 Eigenvalues --- 0.15313 0.15565 0.15844 0.15870 0.15981 Eigenvalues --- 0.16199 0.16266 0.16979 0.18033 0.18760 Eigenvalues --- 0.19641 0.20225 0.20719 0.21393 0.21881 Eigenvalues --- 0.22053 0.22138 0.22378 0.22823 0.23304 Eigenvalues --- 0.23687 0.24576 0.24839 0.25145 0.26101 Eigenvalues --- 0.26603 0.26688 0.28279 0.29181 0.29401 Eigenvalues --- 0.30509 0.31038 0.31977 0.32826 0.33181 Eigenvalues --- 0.33805 0.34355 0.34498 0.34626 0.34871 Eigenvalues --- 0.34962 0.35354 0.35441 0.35548 0.35572 Eigenvalues --- 0.35673 0.35768 0.35984 0.36103 0.36403 Eigenvalues --- 0.36913 0.37335 0.37731 0.38024 0.38844 Eigenvalues --- 0.40455 0.41213 0.42046 0.42565 0.43499 Eigenvalues --- 0.44112 0.44740 0.45664 0.45985 0.47010 Eigenvalues --- 0.47224 0.47541 0.47747 0.48515 0.48852 Eigenvalues --- 0.49119 0.49886 0.51699 0.53066 0.55931 Eigenvalues --- 0.58744 0.61115 1.07207 Eigenvalue 1 is 6.39D-05 Eigenvector: D36 D30 D37 D38 D31 1 0.31586 0.28287 0.28121 0.27503 0.24822 D33 D32 D34 D35 D73 1 0.24252 0.24204 0.20787 0.20169 -0.15152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-4.30641166D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02300 0.51194 0.01736 0.37536 0.07234 Iteration 1 RMS(Cart)= 0.00104027 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27608 0.00001 0.00003 -0.00004 0.00000 3.27607 R2 3.24697 -0.00001 -0.00003 0.00000 -0.00003 3.24694 R3 2.56044 0.00000 0.00003 -0.00002 0.00001 2.56045 R4 2.54050 0.00000 -0.00002 0.00001 -0.00001 2.54050 R5 2.65317 -0.00001 -0.00002 0.00002 0.00001 2.65318 R6 1.84043 0.00002 0.00004 -0.00002 0.00002 1.84045 R7 2.55546 -0.00001 -0.00003 0.00002 -0.00001 2.55545 R8 2.54066 0.00002 0.00005 0.00001 0.00006 2.54072 R9 2.73496 -0.00002 -0.00008 0.00002 -0.00007 2.73489 R10 2.49446 -0.00001 -0.00002 -0.00004 -0.00006 2.49440 R11 2.56898 0.00000 0.00000 0.00002 0.00002 2.56900 R12 2.49655 -0.00001 -0.00002 0.00002 0.00000 2.49655 R13 2.46182 0.00001 0.00002 0.00003 0.00004 2.46186 R14 2.60712 -0.00001 -0.00001 -0.00001 -0.00003 2.60709 R15 2.19164 -0.00001 0.00000 -0.00001 -0.00001 2.19163 R16 2.04238 0.00000 -0.00001 0.00000 -0.00001 2.04237 R17 2.04181 0.00001 0.00002 0.00002 0.00004 2.04186 R18 2.93585 -0.00001 -0.00002 -0.00002 -0.00004 2.93581 R19 2.06059 0.00002 0.00005 0.00000 0.00005 2.06064 R20 2.06049 -0.00001 -0.00002 0.00000 -0.00002 2.06047 R21 2.95537 0.00000 0.00002 0.00002 0.00003 2.95540 R22 2.88416 -0.00001 -0.00001 -0.00002 -0.00003 2.88413 R23 2.90166 0.00000 0.00002 -0.00001 0.00001 2.90167 R24 2.84668 0.00001 0.00005 0.00002 0.00007 2.84676 R25 2.06397 -0.00001 -0.00003 0.00001 -0.00001 2.06396 R26 2.06359 -0.00001 -0.00003 -0.00001 -0.00004 2.06355 R27 2.06432 0.00000 0.00001 0.00001 0.00002 2.06434 R28 2.06410 0.00000 0.00001 0.00001 0.00002 2.06412 R29 2.58130 0.00001 0.00002 0.00000 0.00002 2.58132 R30 2.04044 0.00000 0.00001 -0.00001 0.00000 2.04044 R31 2.78678 0.00001 0.00003 0.00001 0.00005 2.78683 R32 2.71278 0.00003 0.00005 0.00007 0.00012 2.71290 R33 2.64588 0.00001 0.00002 -0.00001 0.00001 2.64589 R34 2.64509 0.00001 0.00004 -0.00001 0.00003 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04931 R37 2.64484 0.00001 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00002 0.00002 2.04825 R39 2.64378 0.00001 0.00001 0.00000 0.00001 2.64379 R40 2.61945 0.00000 -0.00001 0.00000 -0.00001 2.61944 R41 2.04844 0.00000 -0.00001 0.00001 0.00000 2.04844 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63374 -0.00001 -0.00002 0.00002 -0.00001 2.63373 R44 2.63598 -0.00005 -0.00010 0.00000 -0.00009 2.63589 R45 2.61792 0.00001 0.00003 0.00001 0.00003 2.61795 R46 2.04399 0.00000 -0.00001 0.00000 0.00000 2.04399 R47 2.61726 0.00000 0.00002 -0.00002 -0.00001 2.61725 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04685 0.00001 0.00003 -0.00001 0.00003 2.04687 R50 2.61591 -0.00001 -0.00002 -0.00001 -0.00003 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 -0.00001 -0.00001 0.00000 -0.00001 1.56316 A2 1.86179 -0.00001 -0.00013 0.00002 -0.00012 1.86167 A3 1.91282 -0.00001 -0.00003 -0.00003 -0.00005 1.91277 A4 2.11198 -0.00001 -0.00002 -0.00001 -0.00002 2.11196 A5 2.25644 0.00002 0.00006 0.00002 0.00008 2.25652 A6 1.78803 0.00001 0.00003 0.00005 0.00008 1.78812 A7 1.78561 0.00000 0.00001 0.00002 0.00003 1.78565 A8 1.95795 -0.00001 -0.00003 0.00001 -0.00002 1.95793 A9 2.00930 0.00000 -0.00001 -0.00004 -0.00005 2.00925 A10 2.12270 -0.00001 -0.00005 0.00005 0.00000 2.12270 A11 2.15116 0.00001 0.00007 -0.00001 0.00006 2.15122 A12 1.92899 0.00000 0.00000 -0.00001 -0.00001 1.92898 A13 2.14436 0.00000 -0.00003 -0.00002 -0.00005 2.14431 A14 2.20981 0.00000 0.00004 0.00003 0.00007 2.20987 A15 1.95447 0.00003 0.00012 0.00005 0.00017 1.95464 A16 1.90153 -0.00001 -0.00001 -0.00009 -0.00011 1.90142 A17 1.85941 0.00000 0.00006 -0.00005 0.00001 1.85942 A18 1.93089 0.00000 0.00001 0.00007 0.00008 1.93097 A19 1.91801 -0.00002 -0.00015 -0.00004 -0.00019 1.91782 A20 1.89742 0.00001 -0.00004 0.00006 0.00003 1.89744 A21 1.91394 0.00001 0.00006 0.00000 0.00006 1.91400 A22 1.92944 -0.00001 -0.00004 0.00001 -0.00003 1.92941 A23 1.86922 0.00001 0.00002 0.00002 0.00004 1.86925 A24 1.91518 0.00001 0.00008 -0.00009 0.00000 1.91518 A25 1.90803 -0.00002 -0.00009 0.00007 -0.00002 1.90801 A26 1.92744 0.00001 -0.00003 -0.00001 -0.00004 1.92740 A27 1.94377 0.00001 0.00005 -0.00003 0.00001 1.94378 A28 1.92677 -0.00002 -0.00006 0.00003 -0.00004 1.92674 A29 1.88485 0.00001 0.00003 0.00000 0.00003 1.88488 A30 1.91493 0.00001 0.00002 0.00000 0.00001 1.91494 A31 1.90252 -0.00001 -0.00005 0.00000 -0.00005 1.90247 A32 1.88982 0.00000 0.00001 0.00001 0.00002 1.88985 A33 1.92238 0.00001 0.00005 -0.00001 0.00004 1.92242 A34 1.92581 -0.00001 -0.00005 -0.00001 -0.00006 1.92575 A35 1.92874 -0.00001 -0.00010 0.00005 -0.00005 1.92869 A36 1.89883 0.00000 0.00005 -0.00001 0.00004 1.89886 A37 1.89636 0.00000 0.00002 0.00000 0.00001 1.89637 A38 1.89099 0.00001 0.00004 -0.00002 0.00002 1.89101 A39 1.98466 0.00001 0.00001 -0.00001 0.00001 1.98467 A40 2.14571 0.00000 -0.00004 -0.00001 -0.00005 2.14566 A41 2.15274 -0.00001 0.00002 0.00001 0.00003 2.15277 A42 1.92597 0.00000 0.00001 0.00001 0.00001 1.92598 A43 2.11010 0.00000 -0.00002 -0.00001 -0.00003 2.11007 A44 2.24690 0.00000 0.00001 0.00001 0.00001 2.24691 A45 1.99292 0.00001 0.00002 -0.00001 0.00001 1.99292 A46 2.08172 -0.00001 0.00001 0.00001 0.00002 2.08174 A47 2.20849 0.00000 -0.00003 0.00000 -0.00003 2.20847 A48 2.11346 0.00001 0.00002 0.00001 0.00003 2.11349 A49 2.09042 0.00000 0.00001 0.00000 0.00000 2.09042 A50 2.07930 0.00000 -0.00003 0.00000 -0.00003 2.07927 A51 2.10637 0.00000 0.00002 -0.00001 0.00001 2.10638 A52 2.10008 0.00000 -0.00001 0.00003 0.00002 2.10010 A53 2.07658 0.00000 0.00000 -0.00003 -0.00003 2.07655 A54 2.08811 0.00000 0.00001 0.00000 0.00001 2.08812 A55 2.09955 0.00000 -0.00001 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 -0.00001 2.09548 A57 2.09184 0.00001 0.00004 -0.00002 0.00003 2.09186 A58 2.09325 0.00000 -0.00002 0.00001 -0.00001 2.09324 A59 2.09810 -0.00001 -0.00003 0.00001 -0.00002 2.09808 A60 2.08821 0.00001 0.00002 -0.00002 0.00000 2.08821 A61 2.09531 -0.00001 -0.00004 0.00002 -0.00002 2.09528 A62 2.09967 0.00000 0.00002 0.00000 0.00002 2.09969 A63 2.10623 0.00000 0.00000 0.00002 0.00002 2.10626 A64 2.08507 0.00000 -0.00002 0.00002 0.00000 2.08507 A65 2.09187 0.00000 0.00002 -0.00004 -0.00002 2.09185 A66 2.09895 0.00002 0.00005 0.00002 0.00007 2.09902 A67 2.13991 -0.00002 -0.00005 -0.00001 -0.00006 2.13984 A68 2.04389 0.00001 0.00000 -0.00001 0.00000 2.04389 A69 2.09308 0.00000 0.00001 0.00000 0.00001 2.09308 A70 2.08862 0.00000 0.00000 0.00001 0.00001 2.08863 A71 2.10147 0.00000 -0.00001 0.00000 -0.00001 2.10146 A72 2.06924 0.00001 0.00004 -0.00001 0.00003 2.06927 A73 2.07595 0.00000 0.00001 0.00000 0.00001 2.07596 A74 2.13800 -0.00001 -0.00005 0.00001 -0.00004 2.13796 A75 2.06224 0.00000 0.00002 -0.00001 0.00002 2.06226 A76 2.10209 -0.00001 -0.00006 0.00003 -0.00003 2.10206 A77 2.11886 0.00001 0.00004 -0.00003 0.00001 2.11887 A78 2.08155 0.00000 -0.00003 0.00001 -0.00002 2.08153 A79 2.11849 0.00000 0.00004 -0.00004 0.00000 2.11849 A80 2.08315 0.00000 -0.00001 0.00002 0.00001 2.08316 A81 2.08398 -0.00002 -0.00003 -0.00001 -0.00004 2.08393 A82 2.05155 0.00001 -0.00001 0.00002 0.00001 2.05156 A83 2.14761 0.00001 0.00004 0.00000 0.00004 2.14765 A84 3.14133 -0.00001 -0.00013 0.00002 -0.00011 3.14121 A85 3.14222 0.00000 0.00006 -0.00007 -0.00001 3.14222 D1 -0.00030 0.00002 0.00042 0.00001 0.00043 0.00013 D2 3.12803 0.00001 -0.00013 -0.00004 -0.00017 3.12786 D3 0.00843 -0.00001 -0.00030 -0.00001 -0.00031 0.00812 D4 -3.11270 0.00000 -0.00003 0.00001 -0.00001 -3.11271 D5 1.25660 0.00001 -0.00028 0.00014 -0.00015 1.25645 D6 -0.85732 0.00000 -0.00040 0.00024 -0.00016 -0.85748 D7 -2.95797 0.00000 -0.00035 0.00023 -0.00012 -2.95809 D8 0.00559 -0.00002 -0.00029 0.00008 -0.00021 0.00538 D9 3.08618 -0.00001 0.00001 -0.00007 -0.00006 3.08613 D10 -0.00686 0.00002 0.00038 0.00003 0.00041 -0.00645 D11 -3.14131 0.00001 0.00019 0.00006 0.00026 -3.14106 D12 -3.08089 0.00002 0.00005 0.00019 0.00024 -3.08065 D13 0.06784 0.00000 -0.00013 0.00022 0.00009 0.06793 D14 -1.58794 0.00001 0.00076 0.00010 0.00086 -1.58708 D15 2.55358 -0.00001 0.00067 0.00004 0.00072 2.55430 D16 0.50951 0.00000 0.00069 0.00005 0.00074 0.51025 D17 1.47938 0.00002 0.00112 -0.00008 0.00104 1.48042 D18 -0.66228 0.00000 0.00103 -0.00013 0.00090 -0.66138 D19 -2.70635 0.00000 0.00105 -0.00013 0.00092 -2.70544 D20 -0.00273 0.00000 0.00011 -0.00016 -0.00005 -0.00278 D21 3.13183 0.00001 0.00020 -0.00006 0.00014 3.13197 D22 -0.00119 0.00001 0.00011 0.00018 0.00028 -0.00090 D23 -3.13561 0.00000 0.00002 0.00007 0.00009 -3.13552 D24 0.00477 -0.00002 -0.00029 -0.00012 -0.00040 0.00436 D25 3.13889 0.00000 -0.00009 -0.00015 -0.00024 3.13865 D26 -0.00794 -0.00002 -0.00042 0.00000 -0.00042 -0.00836 D27 -3.13621 0.00000 0.00013 0.00004 0.00017 -3.13603 D28 0.01485 0.00001 0.00018 0.00000 0.00018 0.01503 D29 -3.13666 0.00000 0.00006 0.00011 0.00016 -3.13650 D30 0.94805 0.00000 0.00002 0.00040 0.00042 0.94847 D31 3.07055 -0.00001 0.00006 0.00036 0.00042 3.07096 D32 -1.09638 0.00000 0.00002 0.00034 0.00036 -1.09603 D33 3.07295 0.00001 0.00009 0.00036 0.00046 3.07341 D34 -1.08774 0.00000 0.00014 0.00032 0.00046 -1.08728 D35 1.02852 0.00000 0.00009 0.00030 0.00039 1.02892 D36 -1.11487 0.00000 -0.00004 0.00046 0.00042 -1.11445 D37 1.00762 -0.00001 0.00000 0.00042 0.00042 1.00804 D38 3.12388 0.00000 -0.00004 0.00040 0.00036 3.12424 D39 -1.04039 0.00000 0.00020 -0.00002 0.00018 -1.04021 D40 1.09137 0.00001 0.00021 -0.00003 0.00018 1.09156 D41 -3.12878 0.00000 0.00021 0.00000 0.00021 -3.12857 D42 3.12962 0.00000 0.00010 0.00003 0.00013 3.12975 D43 -1.02181 0.00000 0.00011 0.00003 0.00013 -1.02167 D44 1.04123 0.00000 0.00011 0.00005 0.00016 1.04139 D45 1.02507 0.00001 0.00018 0.00000 0.00018 1.02526 D46 -3.12635 0.00001 0.00019 0.00000 0.00019 -3.12616 D47 -1.06332 0.00001 0.00019 0.00003 0.00021 -1.06310 D48 -0.02997 0.00000 0.00024 0.00011 0.00035 -0.02962 D49 -3.13907 0.00000 0.00022 0.00013 0.00035 -3.13872 D50 2.04248 0.00000 0.00027 0.00016 0.00043 2.04291 D51 -1.06662 0.00000 0.00025 0.00018 0.00042 -1.06619 D52 -2.13189 0.00001 0.00029 0.00009 0.00038 -2.13150 D53 1.04219 0.00001 0.00027 0.00011 0.00038 1.04258 D54 1.00630 -0.00001 -0.00010 0.00006 -0.00004 1.00626 D55 3.10298 -0.00001 -0.00004 0.00004 0.00000 3.10298 D56 -1.08919 -0.00001 -0.00009 0.00004 -0.00005 -1.08924 D57 -1.13230 0.00000 -0.00006 0.00005 -0.00001 -1.13231 D58 0.96439 0.00001 0.00000 0.00003 0.00002 0.96441 D59 3.05540 0.00001 -0.00005 0.00003 -0.00002 3.05538 D60 3.08418 0.00000 -0.00006 0.00004 -0.00002 3.08415 D61 -1.10232 0.00000 0.00000 0.00001 0.00001 -1.10231 D62 0.98869 0.00000 -0.00005 0.00002 -0.00003 0.98866 D63 2.36774 0.00001 0.00126 -0.00007 0.00119 2.36893 D64 -0.78839 0.00000 0.00066 -0.00012 0.00054 -0.78785 D65 -1.76679 0.00001 0.00129 -0.00009 0.00120 -1.76560 D66 1.36026 0.00000 0.00069 -0.00014 0.00054 1.36080 D67 0.30776 0.00001 0.00125 -0.00008 0.00116 0.30892 D68 -2.84837 0.00000 0.00065 -0.00014 0.00051 -2.84786 D69 -0.01477 0.00001 0.00014 0.00001 0.00014 -0.01463 D70 3.13759 0.00001 0.00027 -0.00011 0.00016 3.13775 D71 3.10430 -0.00001 -0.00016 -0.00002 -0.00018 3.10412 D72 -0.02652 0.00000 -0.00003 -0.00014 -0.00016 -0.02668 D73 2.83185 0.00000 0.00033 -0.00015 0.00018 2.83203 D74 -0.30781 0.00001 0.00040 -0.00012 0.00028 -0.30753 D75 -0.32101 0.00000 0.00019 -0.00003 0.00016 -0.32084 D76 2.82252 0.00000 0.00025 0.00001 0.00026 2.82278 D77 3.13204 0.00000 0.00004 0.00011 0.00015 3.13219 D78 -0.02839 0.00000 0.00004 0.00004 0.00009 -0.02831 D79 -0.01147 0.00000 -0.00002 0.00008 0.00005 -0.01142 D80 3.11128 0.00000 -0.00002 0.00001 -0.00001 3.11127 D81 -3.13565 0.00000 -0.00007 -0.00006 -0.00013 -3.13578 D82 -0.00027 0.00000 -0.00008 -0.00011 -0.00019 -0.00045 D83 0.00784 0.00000 0.00000 -0.00003 -0.00003 0.00780 D84 -3.13997 0.00000 -0.00001 -0.00007 -0.00009 -3.14005 D85 0.00723 0.00000 0.00005 -0.00006 -0.00002 0.00722 D86 3.13907 0.00000 0.00006 -0.00008 -0.00002 3.13905 D87 -3.11577 0.00000 0.00004 0.00000 0.00005 -3.11572 D88 0.01607 0.00000 0.00006 -0.00002 0.00004 0.01611 D89 3.13846 0.00000 -0.00008 -0.00004 -0.00012 3.13834 D90 0.00073 0.00000 -0.00004 0.00000 -0.00004 0.00069 D91 0.00660 0.00000 -0.00009 -0.00002 -0.00011 0.00649 D92 -3.13113 0.00000 -0.00005 0.00002 -0.00003 -3.13117 D93 3.14115 0.00000 0.00005 0.00008 0.00014 3.14128 D94 0.00256 0.00000 0.00003 0.00008 0.00011 0.00267 D95 -0.00431 0.00000 0.00001 0.00005 0.00006 -0.00425 D96 3.14029 0.00000 -0.00001 0.00004 0.00003 3.14032 D97 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00006 D98 -3.13540 0.00000 0.00002 0.00001 0.00003 -3.13536 D99 3.13854 0.00000 0.00003 -0.00003 0.00001 3.13855 D100 0.00318 0.00000 0.00004 0.00002 0.00006 0.00324 D101 -3.10919 0.00000 -0.00008 -0.00003 -0.00011 -3.10930 D102 0.02675 0.00000 -0.00004 -0.00002 -0.00006 0.02670 D103 0.00166 0.00000 -0.00006 -0.00005 -0.00011 0.00155 D104 3.13760 0.00000 -0.00002 -0.00003 -0.00006 3.13755 D105 -0.02280 0.00000 0.00009 -0.00005 0.00003 -0.02277 D106 3.10794 0.00000 0.00021 0.00005 0.00026 3.10820 D107 -3.13287 0.00000 0.00007 -0.00004 0.00003 -3.13284 D108 -0.00213 0.00001 0.00019 0.00007 0.00026 -0.00187 D109 3.13935 0.00000 0.00008 0.00002 0.00009 3.13944 D110 -0.00015 0.00000 -0.00007 0.00001 -0.00006 -0.00021 D111 0.00344 0.00000 0.00004 0.00000 0.00004 0.00348 D112 -3.13606 0.00000 -0.00011 -0.00001 -0.00011 -3.13617 D113 -3.14048 0.00000 -0.00007 0.00001 -0.00006 -3.14055 D114 0.00034 0.00000 -0.00003 0.00003 0.00000 0.00034 D115 -0.00099 0.00000 0.00008 0.00001 0.00009 -0.00090 D116 3.13983 0.00000 0.00012 0.00003 0.00015 3.13998 D117 0.00056 0.00000 0.00005 0.00000 0.00005 0.00061 D118 3.14116 0.00000 0.00001 0.00006 0.00007 3.14122 D119 -3.14025 0.00000 0.00001 -0.00002 -0.00001 -3.14026 D120 0.00034 0.00000 -0.00004 0.00004 0.00000 0.00034 D121 3.13195 0.00000 -0.00007 0.00006 -0.00001 3.13195 D122 0.00102 0.00000 -0.00019 -0.00005 -0.00023 0.00079 D123 -0.00866 0.00000 -0.00002 0.00001 -0.00002 -0.00868 D124 -3.13959 0.00000 -0.00015 -0.00010 -0.00025 -3.13984 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003980 0.000006 NO RMS Displacement 0.001040 0.000004 NO Predicted change in Energy=-8.939886D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992465 7.929425 6.676460 2 9 0 -2.009899 10.812279 2.836561 3 9 0 2.406571 9.472800 -0.004795 4 8 0 1.072923 8.393313 4.466330 5 7 0 1.119608 11.166286 5.085489 6 7 0 2.149355 10.902726 5.921452 7 7 0 2.708842 12.540740 4.466125 8 7 0 -0.511081 7.358766 6.486046 9 7 0 3.787653 4.282260 11.980941 10 6 0 3.073301 11.751523 5.511316 11 6 0 1.473610 12.138099 4.226467 12 6 0 -0.103946 10.395542 5.143687 13 6 0 -0.064670 9.168827 4.191221 14 6 0 -1.365073 8.318839 4.371094 15 6 0 -1.373126 7.103151 3.433120 16 6 0 -1.498596 7.859531 5.799579 17 6 0 -2.208921 7.238191 8.040459 18 6 0 -0.890716 7.008896 7.765420 19 6 0 2.996679 4.745212 11.270252 20 6 0 0.109752 6.431040 8.681916 21 6 0 -0.108103 6.401595 10.064694 22 6 0 0.832762 5.846583 10.917121 23 6 0 2.016938 5.317747 10.390892 24 6 0 2.250440 5.349739 9.011853 25 6 0 1.300222 5.903624 8.168231 26 6 0 0.060203 9.652937 2.749218 27 6 0 1.185114 9.326958 1.993741 28 6 0 1.309038 9.802055 0.698305 29 6 0 0.347746 10.602860 0.104311 30 6 0 -0.780148 10.934394 0.846697 31 6 0 -0.902368 10.458495 2.140825 32 1 0 4.042307 11.807633 5.986665 33 1 0 0.809117 12.516439 3.463055 34 1 0 0.910150 7.951258 5.318752 35 1 0 -2.220071 8.956043 4.134778 36 1 0 -2.757219 7.025149 8.945916 37 1 0 -1.010814 6.830081 10.486047 38 1 0 0.658644 5.829267 11.986790 39 1 0 3.169018 4.940472 8.607195 40 1 0 1.475021 5.924928 7.099069 41 1 0 1.959335 8.707612 2.426082 42 1 0 0.479483 10.957144 -0.910756 43 1 0 -1.564172 11.557734 0.433757 44 1 0 -0.944045 11.045960 4.898204 45 1 0 -0.210853 10.060427 6.175745 46 1 0 -0.493017 6.482612 3.614134 47 1 0 -2.268960 6.500708 3.600105 48 1 0 -1.364934 7.425108 2.389396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901133 0.000000 3 F 8.727586 5.419660 0.000000 4 O 4.650511 4.243976 4.789035 0.000000 5 N 5.469698 3.869989 5.516807 2.841639 0.000000 6 N 5.987393 5.179202 6.101741 3.094065 1.352286 7 N 7.658636 5.282951 5.430722 4.458405 2.190526 8 N 2.553268 5.243276 7.423802 2.767419 4.372403 9 N 9.349295 12.644067 13.134190 8.985538 10.102253 10 C 7.263574 5.820260 6.005380 4.046119 2.083446 11 C 6.607664 3.977999 5.087024 3.773791 1.344491 12 C 4.095689 3.021450 5.801811 2.419246 1.447244 13 C 4.035407 2.884433 4.879137 1.404003 2.488388 14 C 2.848642 2.997972 5.891123 2.440992 3.846031 15 C 3.718096 3.810379 5.632104 2.952151 5.045107 16 C 1.733623 4.214217 7.179395 2.945367 4.277796 17 C 1.718208 6.316191 9.540564 4.987907 5.936402 18 C 2.539794 6.325499 8.793131 4.081236 5.339224 19 C 8.192190 11.532661 12.240302 7.956308 9.110701 20 C 3.986321 7.606336 9.486127 4.748619 6.031305 21 C 4.704672 8.678529 10.823608 6.058337 7.000145 22 C 6.078963 9.901227 11.615272 6.939468 7.898698 23 C 6.761064 10.172179 11.202079 6.741715 7.947195 24 C 6.292606 9.280305 9.915843 5.595683 7.108258 25 C 4.975581 7.967340 8.986733 4.467023 6.101764 26 C 5.264267 2.374242 3.622496 2.358119 2.978377 27 C 6.429084 3.622793 2.346779 2.645369 3.598100 28 C 7.599211 4.075296 1.344372 4.029679 4.598304 29 C 7.842028 3.614904 2.351107 4.943196 5.072017 30 C 6.921728 2.342383 3.607835 4.795070 4.650828 31 C 5.597918 1.354930 4.065017 3.684389 3.641483 32 H 8.062526 6.895150 6.635109 4.773493 3.124999 33 H 6.768951 3.353135 4.882784 4.251625 2.133451 34 H 4.132100 4.782614 5.735373 0.973926 3.230276 35 H 2.847927 2.274896 6.229680 3.357142 4.116125 36 H 2.454279 7.226691 10.619366 6.050501 6.861610 37 H 4.432657 8.681630 11.345494 6.559165 7.246198 38 H 6.777969 10.755381 12.654196 7.956336 8.736372 39 H 7.115156 9.726228 9.761644 5.784677 7.440648 40 H 4.914777 7.362054 7.995002 3.631243 5.626069 41 H 6.572033 4.511423 2.587410 2.246580 3.717885 42 H 8.876224 4.501155 2.595711 5.986522 6.033942 43 H 7.360434 2.554965 4.506227 5.764501 5.384657 44 H 4.131707 2.332601 6.143359 3.360239 2.075624 45 H 3.539668 3.866782 6.737602 2.710987 2.044922 46 H 4.209317 4.653125 5.517742 2.613271 5.167422 47 H 3.468235 4.386315 6.609782 3.937065 5.954525 48 H 4.613254 3.476904 4.914208 3.345777 5.238156 6 7 8 9 10 6 N 0.000000 7 N 2.261435 0.000000 8 N 4.467252 6.426572 0.000000 9 N 9.123158 11.217788 7.624819 0.000000 10 C 1.319978 1.359455 5.752756 9.907383 0.000000 11 C 2.203576 1.321119 5.646832 11.278336 2.087891 12 C 2.437113 3.601769 3.345100 9.963172 3.474008 13 C 3.301820 4.374670 2.956657 9.969888 4.273153 14 C 4.629394 5.867730 2.474684 10.037645 5.725608 15 C 5.747733 6.877276 3.182580 10.375755 6.759953 16 C 4.752204 6.433844 1.302762 8.885411 6.011068 17 C 6.075655 8.067049 2.305082 7.760400 7.393821 18 C 5.272966 7.378581 1.379612 6.862382 6.579280 19 C 8.200159 10.351292 6.482567 1.159760 9.069708 20 C 5.637031 7.864896 2.463322 5.387743 6.866066 21 C 6.520948 8.773155 3.726298 4.831200 7.712089 22 C 7.228742 9.484026 4.871041 3.508590 8.313306 23 C 7.154399 9.367669 5.079810 2.595365 8.143687 24 C 6.355822 8.519640 4.247575 3.509703 7.342594 25 C 5.546176 7.729237 2.868450 4.832483 6.663402 26 C 3.998699 4.278138 4.421930 11.312063 4.594781 27 C 4.340474 4.331607 5.189572 11.487661 4.670878 28 C 5.403598 4.863776 6.540675 12.802716 5.484353 29 C 6.097117 5.324995 7.210289 13.886586 6.163099 30 C 5.859703 5.277656 6.682795 13.750893 6.105361 31 C 4.878882 4.773217 5.351857 12.528769 5.370110 32 H 2.099137 2.151190 6.385541 9.624315 1.080777 33 H 3.231721 2.148417 6.122335 12.215881 3.147539 34 H 3.257306 5.002560 1.932232 8.131810 4.377021 35 H 5.106238 6.103608 3.316685 10.931572 6.142423 36 H 6.946759 8.964825 3.347745 7.718171 8.254093 37 H 6.885393 9.093235 4.065618 5.634837 8.102378 38 H 8.046772 10.286281 5.828020 3.490553 9.101398 39 H 6.618263 8.667427 4.887795 3.492579 7.482248 40 H 5.159456 7.226594 2.525131 5.646176 6.246972 41 H 4.131857 4.406405 4.940207 10.687460 4.474929 42 H 7.033527 6.032302 8.285060 14.889389 6.971510 43 H 6.658387 5.956924 7.441138 14.659878 6.879341 44 H 3.261391 3.970471 4.037833 10.876661 4.124656 45 H 2.518872 4.195160 2.735945 9.114579 3.753257 46 H 5.642983 6.904977 3.002640 9.652416 6.639228 47 H 6.654917 7.874674 3.486410 10.575560 7.730688 48 H 6.076140 6.861352 4.185213 11.332448 6.939898 11 12 13 14 15 11 C 0.000000 12 C 2.523188 0.000000 13 C 3.344267 1.553565 0.000000 14 C 4.760860 2.549517 1.563931 0.000000 15 C 5.838150 3.921313 2.560036 1.535498 0.000000 16 C 5.441951 2.967591 2.521352 1.506439 2.487565 17 C 7.219187 4.774000 4.810593 3.917157 4.684481 18 C 6.665054 4.354522 4.257059 3.669116 4.360094 19 C 10.324215 8.892407 8.891170 8.910335 9.277699 20 C 7.367608 5.318083 5.262342 4.931741 5.495499 21 C 8.336317 6.337819 6.492854 6.137824 6.787506 22 C 9.206449 7.409655 7.555158 7.334370 7.902858 23 C 9.209372 7.603638 7.589456 7.528779 7.942971 24 C 8.341775 6.779821 6.571428 6.589699 6.879458 25 C 7.378092 5.594362 5.323635 5.230230 5.568386 26 C 3.218076 2.512347 1.526214 2.538053 3.003924 27 C 3.601501 3.567311 2.532960 3.629266 3.682624 28 C 4.234633 4.702145 3.806378 4.779140 4.685861 29 C 4.540562 5.063824 4.350789 5.133804 5.127410 30 C 4.236882 4.383118 3.849022 4.427712 4.660432 31 C 3.579978 3.107832 2.563027 3.125112 3.626289 32 H 3.131407 4.460496 5.201364 6.634871 7.614437 33 H 1.080505 2.855943 3.535568 4.813677 5.836674 34 H 4.363509 2.652086 1.924597 2.491949 3.080299 35 H 4.876184 2.751008 2.166614 1.092198 2.154726 36 H 8.143424 5.732046 5.869608 4.953857 5.684427 37 H 8.574949 6.486581 6.781575 6.303534 7.067504 38 H 10.034348 8.261990 8.511565 8.263911 8.883475 39 H 8.594825 7.243339 6.916397 7.065118 7.216599 40 H 6.845095 5.128649 4.620509 4.608556 4.789502 41 H 3.904556 3.806785 2.724891 3.871164 3.833238 42 H 5.364141 6.108360 5.433631 6.185547 6.095464 43 H 4.893833 5.066201 4.698289 5.102226 5.373638 44 H 2.736613 1.090445 2.190149 2.809324 4.228040 45 H 3.309655 1.090356 2.180517 2.760818 4.197421 46 H 6.018896 4.219233 2.780694 2.169147 1.091983 47 H 6.795538 4.715895 3.511007 2.171874 1.092401 48 H 5.800383 4.242604 2.824503 2.173910 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431496 0.000000 18 C 2.226574 1.365975 0.000000 19 C 7.735293 6.613983 5.702627 0.000000 20 C 3.596559 2.537558 1.474726 4.227984 0.000000 21 C 4.717018 3.034939 2.503589 3.719764 1.400144 22 C 5.972975 4.411755 3.775522 2.453621 2.420842 23 C 6.316630 5.202934 4.267030 1.435605 2.792379 24 C 5.538324 4.939206 3.764739 2.454117 2.420871 25 C 4.155655 3.756525 2.486783 3.720540 1.399735 26 C 3.866634 6.243169 5.749564 10.262391 6.751294 27 C 4.882627 7.241908 6.557039 10.503706 7.367118 28 C 6.138339 8.535611 7.911053 11.840011 8.748718 29 C 6.585659 8.991106 8.552365 12.884375 9.541280 30 C 5.873839 8.213009 7.955531 12.697278 9.080901 31 C 4.527315 6.847125 6.598177 11.453847 7.747945 32 H 6.806183 8.010975 7.108204 8.881859 7.185897 33 H 5.698393 7.610591 7.192552 11.230749 8.047217 34 H 2.457980 4.200567 3.180778 7.074793 3.776582 35 H 2.120006 4.266789 4.328987 9.790841 5.699138 36 H 3.489952 1.079754 2.208544 6.611202 2.939759 37 H 4.822933 2.753709 2.729141 4.584938 2.160970 38 H 6.859828 5.077550 4.648871 2.674885 3.403764 39 H 6.179825 5.875621 4.633400 2.675761 3.403892 40 H 3.778063 4.022723 2.686209 4.594121 2.150701 41 H 4.904795 7.145263 6.286251 9.746591 6.909355 42 H 7.650921 10.058946 9.630272 13.903285 10.613278 43 H 6.517135 8.771321 8.654407 13.588284 9.854803 44 H 3.357578 5.096350 4.951934 9.789368 6.060069 45 H 2.577543 3.928670 3.507295 8.030801 4.422231 46 H 2.771870 4.807034 4.203369 8.591430 5.103763 47 H 2.697692 4.501581 4.416747 9.467833 5.611410 48 H 3.440339 5.716797 5.412924 10.250615 6.539012 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407682 1.399592 0.000000 24 C 2.788836 2.426255 1.399034 0.000000 25 C 2.414110 2.788937 2.407729 1.386146 0.000000 26 C 8.007231 9.044325 9.000993 7.907923 6.705274 27 C 8.681616 9.584564 9.342262 8.136774 7.060935 28 C 10.064823 10.967989 10.703102 9.477575 8.426009 29 C 10.819781 11.822617 11.684707 10.514743 9.381729 30 C 10.294143 11.397399 11.421999 10.346139 9.123674 31 C 8.937393 10.064978 10.149544 9.124178 7.869427 32 H 7.942385 8.375243 8.100491 7.353023 6.865536 33 H 9.045123 10.002531 10.063545 9.177590 8.130756 34 H 5.095318 5.981420 5.821252 4.712035 3.530509 35 H 6.793344 8.061557 8.386204 7.535036 6.162668 36 H 2.942499 4.261763 5.272168 5.280909 4.280822 37 H 1.084447 2.133510 3.385778 3.873040 3.401688 38 H 2.147071 1.083886 2.157199 3.407934 3.872796 39 H 3.872816 3.408061 2.156663 1.083988 2.147731 40 H 3.395354 3.872487 3.390936 2.142629 1.083566 41 H 8.242597 9.030636 8.656368 7.398137 6.424099 42 H 11.897848 12.889581 12.723750 11.534186 10.423036 43 H 11.020929 12.176348 12.284394 11.254964 9.999791 44 H 6.997252 8.149718 8.470505 7.718405 6.494107 45 H 5.340556 6.428550 6.724844 6.024288 4.851016 46 H 6.462542 7.449552 7.319920 6.159977 4.928562 47 H 6.816893 7.974163 8.116841 7.143999 5.827807 48 H 7.844578 8.946714 8.938790 7.825281 6.543157 26 27 28 29 30 26 C 0.000000 27 C 1.393711 0.000000 28 C 2.405840 1.385362 0.000000 29 C 2.824990 2.428797 1.384991 0.000000 30 C 2.442930 2.786002 2.380947 1.390394 0.000000 31 C 1.394851 2.378990 2.720679 2.393954 1.384263 32 H 5.566052 5.500976 6.281708 7.050060 7.101963 33 H 3.044681 3.531720 3.906616 3.893046 3.445861 34 H 3.196971 3.608858 4.993304 5.876877 5.635199 35 H 2.757733 4.039419 4.997969 5.054736 4.098625 36 H 7.296726 8.317034 9.605662 10.030693 9.208059 37 H 8.305066 9.120074 10.488767 11.129240 10.479296 38 H 10.015554 10.600568 11.984822 12.809260 12.338318 39 H 8.135598 8.180154 9.468107 10.598172 10.571108 40 H 5.900929 6.141842 7.485281 8.490020 8.323021 41 H 2.145870 1.081632 2.146137 3.402912 3.867529 42 H 3.907961 3.404633 2.147434 1.083159 2.162367 43 H 3.410016 3.868913 3.377534 2.162348 1.083406 44 H 2.750849 3.990513 4.925732 4.984624 4.056355 45 H 3.461301 4.469436 5.690270 6.121158 5.430162 46 H 3.332431 3.678601 4.771600 5.477426 5.249716 47 H 4.010680 4.743282 5.667575 5.991275 5.427282 48 H 2.669028 3.205671 3.957246 4.272353 3.877755 31 32 33 34 35 31 C 0.000000 32 H 6.407845 0.000000 33 H 2.985399 4.162275 0.000000 34 H 4.435164 5.012798 4.928965 0.000000 35 H 2.823040 7.125899 4.722671 3.494234 0.000000 36 H 7.844591 8.823994 8.540187 5.240572 5.211903 37 H 9.100543 8.399672 9.217876 5.625663 6.805926 38 H 10.991339 9.120939 10.834896 7.002059 8.928484 39 H 9.425429 7.401872 9.456563 4.998117 8.072769 40 H 7.126668 6.514186 7.557251 2.755834 5.623912 41 H 3.366944 5.160102 4.111627 3.168659 4.522035 42 H 3.386785 7.809703 4.655135 6.930194 6.062129 43 H 2.135508 7.894926 3.965888 6.556838 4.571275 44 H 2.819573 5.160291 2.701026 3.632090 2.564921 45 H 4.113056 4.601940 3.798819 2.537652 3.069555 46 H 4.259796 7.386062 6.174581 2.651701 3.061315 47 H 4.434090 8.584359 6.758873 3.894173 2.513351 48 H 3.078505 7.834866 5.639229 3.746194 2.474142 36 37 38 39 40 36 H 0.000000 37 H 2.336661 0.000000 38 H 4.727067 2.457834 0.000000 39 H 6.291334 4.956985 4.302743 0.000000 40 H 4.746913 4.297708 4.956354 2.472493 0.000000 41 H 8.220997 8.792607 10.068953 7.338994 5.460283 42 H 11.094630 12.212320 13.880703 11.576931 9.511655 43 H 9.717229 11.122295 13.085443 11.532404 9.240757 44 H 5.986526 7.000148 8.945979 8.243232 6.076236 45 H 4.834329 5.445528 7.240648 6.599197 4.560378 46 H 5.817976 6.900147 8.476706 6.381171 4.040910 47 H 5.393619 7.007682 8.908321 7.554924 5.156710 48 H 6.714639 8.126205 9.937381 8.086480 5.700605 41 42 43 44 45 41 H 0.000000 42 H 4.287756 0.000000 43 H 4.950522 2.518918 0.000000 44 H 4.473128 5.981500 4.536272 0.000000 45 H 4.538700 7.176292 6.086365 1.772274 0.000000 46 H 3.517972 6.437533 6.084328 4.761975 4.409334 47 H 4.911948 6.910979 6.007995 4.909152 4.851940 48 H 3.563275 5.173796 4.576333 4.425137 4.755339 46 47 48 46 H 0.000000 47 H 1.776090 0.000000 48 H 1.774408 1.771325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320486 0.0729733 0.0655340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4840575814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4416034319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000651 -0.000445 0.000473 Rot= 1.000000 0.000017 0.000007 -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 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3519 3340. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2781 371. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543456 A.U. after 7 cycles NFock= 7 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 -0.000004916 0.000001576 0.000004300 2 9 -0.000004968 0.000006660 0.000004114 3 9 -0.000004795 0.000000154 0.000000829 4 8 -0.000008730 0.000007649 -0.000012247 5 7 0.000025824 -0.000011127 0.000000172 6 7 -0.000019089 -0.000010301 0.000023035 7 7 -0.000015067 0.000016238 0.000002919 8 7 0.000000506 0.000004087 -0.000015253 9 7 0.000002254 -0.000005685 0.000001732 10 6 -0.000003897 -0.000003343 -0.000032313 11 6 0.000013807 0.000000342 0.000000582 12 6 0.000020829 0.000021108 0.000004181 13 6 -0.000002611 -0.000006712 0.000013611 14 6 0.000004014 0.000001099 -0.000007124 15 6 -0.000010491 -0.000005841 0.000000173 16 6 0.000009901 -0.000004486 0.000002433 17 6 -0.000003847 -0.000000617 0.000000550 18 6 0.000000071 0.000007877 0.000002395 19 6 -0.000014462 0.000007176 -0.000018244 20 6 -0.000002891 -0.000002180 -0.000006134 21 6 0.000001743 0.000002960 0.000007335 22 6 -0.000000380 -0.000001667 0.000000416 23 6 0.000014385 -0.000010075 0.000014468 24 6 -0.000001208 -0.000001532 0.000000795 25 6 0.000001553 -0.000005811 -0.000004139 26 6 0.000009002 0.000009536 -0.000003743 27 6 -0.000008397 0.000001578 0.000005292 28 6 0.000011349 -0.000006003 0.000000881 29 6 -0.000007387 0.000005744 0.000002133 30 6 -0.000003925 0.000002649 -0.000003790 31 6 0.000001014 -0.000011385 -0.000001410 32 1 0.000000681 -0.000005712 -0.000000713 33 1 0.000011165 -0.000002860 0.000002137 34 1 0.000000034 -0.000002302 0.000009470 35 1 0.000003118 -0.000001446 0.000003594 36 1 -0.000000372 0.000000659 0.000003646 37 1 0.000002547 -0.000000410 -0.000004671 38 1 0.000000811 -0.000002676 -0.000005882 39 1 -0.000004176 0.000000270 0.000001630 40 1 -0.000002928 0.000003341 -0.000003749 41 1 -0.000001073 -0.000000449 0.000000153 42 1 0.000002369 0.000000494 -0.000001211 43 1 -0.000000581 0.000002695 0.000004638 44 1 -0.000004542 -0.000006608 0.000000290 45 1 -0.000006769 -0.000000231 -0.000001102 46 1 0.000000799 -0.000001084 -0.000000203 47 1 0.000000875 0.000002356 0.000000426 48 1 -0.000001149 0.000004296 0.000003599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032313 RMS 0.000007664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022017 RMS 0.000004600 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -7.23D-08 DEPred=-8.94D-08 R= 8.09D-01 Trust test= 8.09D-01 RLast= 3.84D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00163 0.00226 0.00279 0.00445 Eigenvalues --- 0.00526 0.00732 0.00816 0.00993 0.01247 Eigenvalues --- 0.01293 0.01479 0.01626 0.01733 0.01815 Eigenvalues --- 0.01912 0.01957 0.01993 0.02026 0.02097 Eigenvalues --- 0.02136 0.02156 0.02188 0.02209 0.02255 Eigenvalues --- 0.02267 0.02326 0.02364 0.02452 0.02517 Eigenvalues --- 0.02834 0.02928 0.03338 0.03845 0.04067 Eigenvalues --- 0.04230 0.04469 0.04687 0.04862 0.05198 Eigenvalues --- 0.05435 0.05687 0.05853 0.06050 0.06475 Eigenvalues --- 0.06927 0.07241 0.07930 0.08472 0.10268 Eigenvalues --- 0.10857 0.12259 0.12774 0.12850 0.13356 Eigenvalues --- 0.13547 0.13983 0.14400 0.14547 0.14916 Eigenvalues --- 0.15365 0.15581 0.15701 0.15867 0.15993 Eigenvalues --- 0.16251 0.16432 0.17043 0.17393 0.18650 Eigenvalues --- 0.19922 0.19975 0.20741 0.21073 0.21462 Eigenvalues --- 0.21912 0.22099 0.22155 0.22680 0.23316 Eigenvalues --- 0.23665 0.24511 0.24813 0.25711 0.26299 Eigenvalues --- 0.26727 0.27056 0.28629 0.29342 0.29651 Eigenvalues --- 0.30501 0.31137 0.32196 0.33083 0.33122 Eigenvalues --- 0.33961 0.34348 0.34535 0.34655 0.34950 Eigenvalues --- 0.35166 0.35292 0.35448 0.35552 0.35577 Eigenvalues --- 0.35686 0.35940 0.35971 0.36187 0.36618 Eigenvalues --- 0.36898 0.37322 0.37890 0.38046 0.38851 Eigenvalues --- 0.40498 0.41400 0.42231 0.42614 0.43464 Eigenvalues --- 0.44356 0.44676 0.45590 0.46501 0.47072 Eigenvalues --- 0.47396 0.47682 0.48069 0.48482 0.48877 Eigenvalues --- 0.49058 0.50047 0.51675 0.53050 0.56004 Eigenvalues --- 0.59883 0.63049 1.07778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-1.07318574D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.06762 0.01980 0.42714 0.01131 0.47414 Iteration 1 RMS(Cart)= 0.00036616 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 3.27607 0.00001 0.00003 0.00000 0.00003 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56045 0.00001 0.00001 0.00001 0.00002 2.56047 R4 2.54050 0.00000 -0.00001 -0.00001 -0.00002 2.54048 R5 2.65318 -0.00001 -0.00003 0.00000 -0.00002 2.65316 R6 1.84045 0.00001 0.00002 0.00001 0.00002 1.84048 R7 2.55545 -0.00001 -0.00002 -0.00002 -0.00004 2.55541 R8 2.54072 0.00000 -0.00001 0.00001 0.00000 2.54072 R9 2.73489 0.00000 -0.00002 -0.00001 -0.00003 2.73487 R10 2.49440 0.00001 0.00004 -0.00001 0.00002 2.49442 R11 2.56900 0.00000 -0.00002 0.00002 0.00000 2.56900 R12 2.49655 -0.00002 -0.00002 -0.00001 -0.00003 2.49653 R13 2.46186 -0.00001 -0.00003 0.00000 -0.00003 2.46184 R14 2.60709 0.00000 0.00001 -0.00001 0.00000 2.60709 R15 2.19163 0.00000 0.00001 -0.00002 -0.00001 2.19161 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04186 -0.00001 -0.00002 -0.00001 -0.00003 2.04183 R18 2.93581 0.00000 0.00003 0.00002 0.00004 2.93586 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95540 0.00000 -0.00001 0.00000 -0.00001 2.95539 R22 2.88413 0.00000 0.00001 0.00002 0.00003 2.88415 R23 2.90167 0.00000 0.00001 0.00000 0.00000 2.90167 R24 2.84676 -0.00001 -0.00002 0.00001 -0.00001 2.84674 R25 2.06396 0.00000 -0.00001 -0.00001 -0.00002 2.06393 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R28 2.06412 0.00000 0.00000 0.00000 -0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58132 R30 2.04044 0.00000 0.00001 0.00001 0.00001 2.04045 R31 2.78683 -0.00001 -0.00001 -0.00001 -0.00002 2.78681 R32 2.71290 -0.00002 -0.00006 -0.00002 -0.00007 2.71283 R33 2.64589 0.00000 0.00001 -0.00001 0.00000 2.64589 R34 2.64512 0.00000 0.00001 0.00000 0.00000 2.64512 R35 2.61841 0.00000 -0.00001 0.00001 0.00000 2.61841 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 0.00000 2.64484 R38 2.04825 -0.00001 -0.00002 0.00000 -0.00002 2.04823 R39 2.64379 0.00000 0.00001 -0.00001 0.00000 2.64379 R40 2.61944 0.00000 0.00000 -0.00001 0.00000 2.61943 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63373 -0.00001 -0.00001 0.00000 -0.00001 2.63372 R44 2.63589 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 -0.00001 0.00001 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61725 0.00001 0.00003 -0.00001 0.00001 2.61727 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00001 -0.00001 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 -0.00001 -0.00001 1.56315 A2 1.86167 0.00000 -0.00002 0.00002 0.00001 1.86168 A3 1.91277 0.00001 0.00003 0.00000 0.00003 1.91280 A4 2.11196 0.00000 0.00000 0.00001 0.00001 2.11197 A5 2.25652 0.00000 -0.00002 -0.00001 -0.00003 2.25649 A6 1.78812 -0.00002 -0.00005 0.00001 -0.00004 1.78808 A7 1.78565 -0.00001 -0.00002 -0.00001 -0.00003 1.78562 A8 1.95793 -0.00001 -0.00001 0.00000 -0.00001 1.95793 A9 2.00925 0.00002 0.00003 0.00000 0.00003 2.00928 A10 2.12270 -0.00001 -0.00005 0.00000 -0.00004 2.12266 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15122 A12 1.92898 0.00001 0.00001 0.00000 0.00001 1.92899 A13 2.14431 0.00000 0.00002 0.00001 0.00003 2.14434 A14 2.20987 -0.00001 -0.00002 -0.00002 -0.00004 2.20983 A15 1.95464 -0.00001 -0.00004 0.00001 -0.00003 1.95461 A16 1.90142 0.00001 0.00009 0.00002 0.00012 1.90153 A17 1.85942 0.00000 0.00005 0.00000 0.00006 1.85948 A18 1.93097 0.00000 -0.00007 -0.00001 -0.00008 1.93089 A19 1.91782 0.00000 0.00003 -0.00002 0.00001 1.91783 A20 1.89744 0.00000 -0.00006 -0.00001 -0.00007 1.89737 A21 1.91400 0.00000 0.00000 0.00002 0.00003 1.91402 A22 1.92941 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86925 0.00000 -0.00002 -0.00002 -0.00004 1.86922 A24 1.91518 0.00001 0.00008 -0.00001 0.00007 1.91525 A25 1.90801 -0.00001 -0.00007 0.00001 -0.00006 1.90795 A26 1.92740 0.00000 0.00001 -0.00001 0.00000 1.92740 A27 1.94378 0.00001 0.00003 0.00000 0.00003 1.94382 A28 1.92674 -0.00001 -0.00002 -0.00001 -0.00003 1.92671 A29 1.88488 0.00000 0.00001 0.00002 0.00002 1.88491 A30 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91493 A31 1.90247 0.00000 -0.00001 0.00000 -0.00001 1.90246 A32 1.88985 0.00000 -0.00001 0.00000 -0.00001 1.88984 A33 1.92242 0.00000 0.00001 0.00000 0.00001 1.92243 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92869 -0.00001 -0.00004 -0.00001 -0.00006 1.92863 A36 1.89886 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89637 0.00000 0.00001 0.00000 0.00001 1.89638 A38 1.89101 0.00000 0.00001 0.00001 0.00002 1.89103 A39 1.98467 0.00001 0.00000 0.00001 0.00001 1.98468 A40 2.14566 0.00001 0.00000 0.00002 0.00002 2.14568 A41 2.15277 -0.00001 -0.00001 -0.00003 -0.00003 2.15274 A42 1.92598 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11007 0.00000 0.00001 0.00000 0.00001 2.11008 A44 2.24691 0.00000 0.00000 -0.00001 -0.00001 2.24691 A45 1.99292 0.00001 0.00001 0.00000 0.00001 1.99294 A46 2.08174 -0.00001 -0.00002 0.00000 -0.00002 2.08172 A47 2.20847 0.00000 0.00000 0.00000 0.00001 2.20847 A48 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00001 0.00000 0.00001 2.10639 A52 2.10010 0.00000 -0.00003 0.00000 -0.00004 2.10006 A53 2.07655 0.00000 0.00003 0.00000 0.00003 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09186 0.00000 0.00002 0.00000 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0.00015 -0.00002 0.00013 -0.78772 D65 -1.76560 0.00000 0.00013 -0.00004 0.00009 -1.76551 D66 1.36080 0.00000 0.00018 -0.00003 0.00014 1.36095 D67 0.30892 0.00000 0.00011 -0.00004 0.00007 0.30899 D68 -2.84786 0.00000 0.00016 -0.00004 0.00012 -2.84774 D69 -0.01463 0.00000 -0.00001 -0.00003 -0.00004 -0.01466 D70 3.13775 0.00000 0.00011 -0.00003 0.00008 3.13783 D71 3.10412 0.00000 0.00002 -0.00004 -0.00002 3.10410 D72 -0.02668 0.00000 0.00014 -0.00005 0.00010 -0.02659 D73 2.83203 0.00000 0.00010 0.00014 0.00024 2.83227 D74 -0.30753 0.00000 0.00007 0.00016 0.00023 -0.30730 D75 -0.32084 0.00000 -0.00002 0.00014 0.00012 -0.32073 D76 2.82278 0.00000 -0.00005 0.00016 0.00011 2.82289 D77 3.13219 0.00000 -0.00011 0.00004 -0.00006 3.13213 D78 -0.02831 0.00000 -0.00005 0.00002 -0.00003 -0.02833 D79 -0.01142 0.00000 -0.00008 0.00002 -0.00005 -0.01147 D80 3.11127 0.00000 -0.00002 0.00000 -0.00002 3.11125 D81 -3.13578 0.00000 0.00007 -0.00004 0.00003 -3.13576 D82 -0.00045 0.00000 0.00011 -0.00004 0.00007 -0.00038 D83 0.00780 0.00000 0.00004 -0.00002 0.00002 0.00782 D84 -3.14005 0.00000 0.00008 -0.00001 0.00006 -3.13999 D85 0.00722 0.00000 0.00006 -0.00001 0.00005 0.00727 D86 3.13905 0.00000 0.00007 -0.00002 0.00005 3.13910 D87 -3.11572 0.00000 0.00000 0.00002 0.00002 -3.11571 D88 0.01611 0.00000 0.00002 0.00000 0.00002 0.01613 D89 3.13834 0.00000 0.00004 -0.00005 -0.00001 3.13833 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D91 0.00649 0.00000 0.00002 -0.00003 -0.00002 0.00647 D92 -3.13117 0.00000 -0.00002 0.00000 -0.00001 -3.13118 D93 3.14128 0.00000 -0.00007 0.00005 -0.00002 3.14126 D94 0.00267 0.00000 -0.00007 0.00003 -0.00004 0.00263 D95 -0.00425 0.00000 -0.00004 0.00001 -0.00003 -0.00428 D96 3.14032 0.00000 -0.00004 -0.00001 -0.00005 3.14027 D97 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 D98 -3.13536 0.00000 -0.00002 0.00000 -0.00002 -3.13538 D99 3.13855 0.00000 0.00002 0.00002 0.00004 3.13859 D100 0.00324 0.00000 -0.00002 0.00002 0.00000 0.00324 D101 -3.10930 0.00000 0.00003 -0.00003 -0.00001 -3.10931 D102 0.02670 0.00000 0.00001 -0.00004 -0.00002 0.02668 D103 0.00155 0.00000 0.00005 0.00001 0.00006 0.00161 D104 3.13755 0.00000 0.00004 0.00000 0.00004 3.13759 D105 -0.02277 0.00000 0.00007 0.00006 0.00012 -0.02265 D106 3.10820 0.00000 -0.00004 0.00002 -0.00002 3.10818 D107 -3.13284 0.00000 0.00004 0.00002 0.00005 -3.13278 D108 -0.00187 0.00000 -0.00007 -0.00002 -0.00009 -0.00196 D109 3.13944 0.00000 -0.00002 0.00003 0.00001 3.13945 D110 -0.00021 0.00000 -0.00001 0.00001 0.00000 -0.00021 D111 0.00348 0.00000 0.00000 0.00003 0.00003 0.00351 D112 -3.13617 0.00000 0.00000 0.00002 0.00002 -3.13615 D113 -3.14055 0.00000 -0.00001 -0.00004 -0.00005 -3.14060 D114 0.00034 0.00000 -0.00002 -0.00002 -0.00004 0.00029 D115 -0.00090 0.00000 -0.00002 -0.00002 -0.00004 -0.00094 D116 3.13998 0.00000 -0.00003 -0.00001 -0.00003 3.13995 D117 0.00061 0.00000 0.00001 0.00001 0.00001 0.00063 D118 3.14122 0.00000 -0.00005 0.00002 -0.00003 3.14119 D119 -3.14026 0.00000 0.00001 -0.00001 0.00001 -3.14026 D120 0.00034 0.00000 -0.00004 0.00001 -0.00004 0.00031 D121 3.13195 0.00000 -0.00007 -0.00002 -0.00009 3.13186 D122 0.00079 0.00000 0.00004 0.00001 0.00005 0.00084 D123 -0.00868 0.00000 -0.00001 -0.00003 -0.00005 -0.00873 D124 -3.13984 0.00000 0.00010 0.00000 0.00010 -3.13974 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001934 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-1.757259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992606 7.929315 6.676481 2 9 0 -2.010100 10.812188 2.836330 3 9 0 2.406648 9.472721 -0.004616 4 8 0 1.072720 8.393347 4.466358 5 7 0 1.119670 11.166089 5.085657 6 7 0 2.149037 10.902490 5.922040 7 7 0 2.709326 12.540200 4.466627 8 7 0 -0.511156 7.358915 6.485994 9 7 0 3.787888 4.282471 11.980613 10 6 0 3.073292 11.751024 5.512022 11 6 0 1.474135 12.137701 4.226597 12 6 0 -0.104092 10.395686 5.143607 13 6 0 -0.064852 9.168865 4.191238 14 6 0 -1.365252 8.318880 4.371084 15 6 0 -1.373348 7.103199 3.433099 16 6 0 -1.498738 7.859549 5.799556 17 6 0 -2.208945 7.238186 8.040471 18 6 0 -0.890717 7.009053 7.765393 19 6 0 2.996908 4.745422 11.269941 20 6 0 0.109828 6.431243 8.681819 21 6 0 -0.108058 6.401543 10.064589 22 6 0 0.832845 5.846509 10.916955 23 6 0 2.017128 5.317954 10.390687 24 6 0 2.250673 5.350253 9.011662 25 6 0 1.300405 5.904115 8.168083 26 6 0 0.060079 9.652929 2.749208 27 6 0 1.185053 9.326953 1.993840 28 6 0 1.309064 9.801977 0.698386 29 6 0 0.347774 10.602716 0.104282 30 6 0 -0.780214 10.934211 0.846543 31 6 0 -0.902519 10.458351 2.140680 32 1 0 4.042150 11.806995 5.987688 33 1 0 0.810032 12.515986 3.462841 34 1 0 0.910009 7.951422 5.318873 35 1 0 -2.220256 8.956073 4.134813 36 1 0 -2.757184 7.025088 8.945958 37 1 0 -1.010854 6.829829 10.485948 38 1 0 0.658673 5.828957 11.986603 39 1 0 3.169349 4.941245 8.606988 40 1 0 1.475231 5.925680 7.098930 41 1 0 1.959267 8.707673 2.426294 42 1 0 0.479619 10.956958 -0.910788 43 1 0 -1.564239 11.557515 0.433550 44 1 0 -0.944025 11.046197 4.897817 45 1 0 -0.211428 10.060698 6.175660 46 1 0 -0.493208 6.482669 3.614037 47 1 0 -2.269160 6.500746 3.600119 48 1 0 -1.365218 7.425221 2.389398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901330 0.000000 3 F 8.727607 5.419669 0.000000 4 O 4.650468 4.244003 4.788948 0.000000 5 N 5.469758 3.870424 5.516764 2.841449 0.000000 6 N 5.987107 5.179593 6.102119 3.094070 1.352264 7 N 7.658704 5.283642 5.430750 4.458123 2.190521 8 N 2.553280 5.243279 7.423596 2.767244 4.372083 9 N 9.349245 12.644041 13.133630 8.985291 10.101683 10 C 7.263370 5.820792 6.005695 4.045948 2.083405 11 C 6.607891 3.978658 5.086734 3.773434 1.344492 12 C 4.095877 3.021567 5.801714 2.419280 1.447229 13 C 4.035426 2.884489 4.879122 1.403991 2.488370 14 C 2.848666 2.997980 5.891123 2.440970 3.846044 15 C 3.718063 3.810273 5.632130 2.952178 5.045112 16 C 1.733640 4.214294 7.179330 2.945294 4.277724 17 C 1.718212 6.316337 9.540454 4.987785 5.936246 18 C 2.539794 6.325545 8.792913 4.081052 5.338876 19 C 8.192151 11.532631 12.239747 7.956041 9.110124 20 C 3.986314 7.606347 9.485785 4.748381 6.030831 21 C 4.704676 8.678668 10.823344 6.058193 6.999855 22 C 6.078962 9.901354 11.614946 6.939317 7.898369 23 C 6.761063 10.172191 11.201613 6.741485 7.946663 24 C 6.292583 9.280174 9.915258 5.595335 7.107505 25 C 4.975566 7.967196 8.986197 4.466641 6.101015 26 C 5.264333 2.374260 3.622487 2.358091 2.978486 27 C 6.429103 3.622805 2.346778 2.645295 3.598059 28 C 7.599267 4.075313 1.344363 4.029604 4.598349 29 C 7.842131 3.614904 2.351108 4.943133 5.072210 30 C 6.921868 2.342384 3.607841 4.795041 4.651173 31 C 5.598034 1.354941 4.065015 3.684372 3.641845 32 H 8.062173 6.895682 6.635617 4.773358 3.124949 33 H 6.769424 3.353892 4.881997 4.251141 2.133455 34 H 4.132069 4.782681 5.735313 0.973938 3.229927 35 H 2.847953 2.274948 6.229771 3.357123 4.116234 36 H 2.454297 7.226881 10.619268 6.050381 6.861473 37 H 4.432635 8.681839 11.345313 6.559065 7.246063 38 H 6.777960 10.755577 12.653923 7.956231 8.736164 39 H 7.115132 9.726004 9.760927 5.784261 7.439733 40 H 4.914731 7.361742 7.994336 3.630679 5.625085 41 H 6.571985 4.511428 2.587426 2.246470 3.717653 42 H 8.876352 4.501172 2.595679 5.986449 6.034132 43 H 7.360589 2.554928 4.506251 5.764465 5.385043 44 H 4.132225 2.332596 6.143019 3.360213 2.075692 45 H 3.539572 3.866663 6.737645 2.711238 2.044950 46 H 4.209316 4.653012 5.517628 2.613288 5.167346 47 H 3.468168 4.386230 6.609836 3.937064 5.954529 48 H 4.613197 3.476660 4.914319 3.345829 5.238184 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466720 6.426123 0.000000 9 N 9.122323 11.216656 7.624770 0.000000 10 C 1.319989 1.359456 5.752174 9.906189 0.000000 11 C 2.203580 1.321104 5.646507 11.277537 2.087856 12 C 2.437088 3.601743 3.345098 9.963109 3.473966 13 C 3.301884 4.374677 2.956520 9.969695 4.273168 14 C 4.629334 5.867781 2.474643 10.037548 5.725559 15 C 5.747750 6.877308 3.182599 10.375686 6.759941 16 C 4.751921 6.433738 1.302747 8.885345 6.010799 17 C 6.075103 8.066789 2.305094 7.760346 7.393293 18 C 5.272277 7.378059 1.379613 6.862337 6.578551 19 C 8.199294 10.350186 6.482515 1.159753 9.068512 20 C 5.636205 7.864133 2.463299 5.387707 6.865115 21 C 6.520254 8.772567 3.726310 4.831150 7.711277 22 C 7.228034 9.483322 4.871050 3.508541 8.312412 23 C 7.153548 9.366667 5.079800 2.595319 8.142557 24 C 6.354796 8.518394 4.247519 3.509681 7.341256 25 C 5.545145 7.728095 2.868382 4.832462 6.662142 26 C 3.999001 4.278360 4.421807 11.311817 4.595063 27 C 4.340776 4.331632 5.189388 11.487262 4.671100 28 C 5.404003 4.863973 6.540501 12.802271 5.484740 29 C 6.097600 5.325488 7.210149 13.886220 6.163661 30 C 5.860221 5.278361 6.682704 13.750662 6.106013 31 C 4.879338 4.773840 5.351769 12.528595 5.370664 32 H 2.099122 2.151195 6.384850 9.622798 1.080776 33 H 3.231712 2.148369 6.122122 12.215188 3.147484 34 H 3.256962 5.002074 1.932083 8.131554 4.376537 35 H 5.106216 6.103838 3.316623 10.931465 6.142484 36 H 6.946174 8.964574 3.347761 7.718098 8.253535 37 H 6.884819 9.092871 4.065619 5.634800 8.101749 38 H 8.046170 10.285718 5.828033 3.490506 9.100629 39 H 6.617131 8.665928 4.887725 3.492552 7.480717 40 H 5.158267 7.225225 2.524992 5.646180 6.245535 41 H 4.132006 4.406110 4.939970 10.686968 4.474903 42 H 7.034022 6.032813 8.284922 14.888977 6.972100 43 H 6.658904 5.957745 7.441056 14.659679 6.880045 44 H 3.261398 3.970509 4.038035 10.876809 4.124666 45 H 2.518875 4.195179 2.736014 9.114818 3.753266 46 H 5.642974 6.904839 3.002710 9.652370 6.639114 47 H 6.654858 7.874716 3.486447 10.575503 7.730626 48 H 6.076261 6.861471 4.185202 11.332377 6.940009 11 12 13 14 15 11 C 0.000000 12 C 2.523156 0.000000 13 C 3.344206 1.553589 0.000000 14 C 4.760922 2.549596 1.563924 0.000000 15 C 5.838150 3.921392 2.560060 1.535500 0.000000 16 C 5.441943 2.967709 2.521314 1.506431 2.487550 17 C 7.219137 4.774100 4.810535 3.917156 4.684476 18 C 6.664730 4.354518 4.256927 3.669082 4.360111 19 C 10.323435 8.892337 8.890965 8.910234 9.277626 20 C 7.367088 5.318037 5.262167 4.931680 5.495488 21 C 8.336005 6.337922 6.492779 6.137810 6.787483 22 C 9.206043 7.409751 7.555076 7.334349 7.902826 23 C 9.208680 7.603603 7.589290 7.528723 7.942950 24 C 8.340821 6.779613 6.571144 6.589584 6.879441 25 C 7.377200 5.594129 5.323327 5.230107 5.568377 26 C 3.218124 2.512327 1.526229 2.538057 3.003921 27 C 3.601260 3.567229 2.532946 3.629264 3.682657 28 C 4.234516 4.702073 3.806375 4.779148 4.685871 29 C 4.540743 5.063777 4.350793 5.133806 5.127368 30 C 4.237363 4.383139 3.849048 4.427710 4.660336 31 C 3.580468 3.107891 2.563055 3.125086 3.626165 32 H 3.131375 4.460446 5.201387 6.634783 7.614409 33 H 1.080489 2.855918 3.535421 4.813779 5.836633 34 H 4.363053 2.652083 1.924599 2.492015 3.080478 35 H 4.876443 2.751055 2.166617 1.092186 2.154715 36 H 8.143416 5.732164 5.869565 4.953871 5.684427 37 H 8.574855 6.486768 6.781547 6.303525 7.067447 38 H 10.034088 8.262168 8.511533 8.263905 8.883425 39 H 8.593634 7.243020 6.916044 7.064977 7.216596 40 H 6.843938 5.128207 4.620041 4.608350 4.789495 41 H 3.904041 3.806656 2.724846 3.871149 3.833317 42 H 5.364321 6.108309 5.433635 6.185562 6.095432 43 H 4.894439 5.066213 4.698301 5.102208 5.373515 44 H 2.736679 1.090443 2.190109 2.809473 4.228114 45 H 3.309669 1.090354 2.180547 2.760749 4.197439 46 H 6.018725 4.219325 2.780701 2.169159 1.091990 47 H 6.795586 4.715977 3.511019 2.171877 1.092394 48 H 5.800404 4.242613 2.824512 2.173869 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226555 1.365978 0.000000 19 C 7.735227 6.613944 5.702588 0.000000 20 C 3.596523 2.537556 1.474717 4.227955 0.000000 21 C 4.717020 3.034921 2.503582 3.719735 1.400146 22 C 5.972971 4.411736 3.775515 2.453601 2.420847 23 C 6.316605 5.202932 4.267030 1.435566 2.792389 24 C 5.538255 4.939199 3.764722 2.454081 2.420857 25 C 4.155580 3.756536 2.486777 3.720513 1.399736 26 C 3.866619 6.243149 5.749452 10.262138 6.751119 27 C 4.882570 7.241817 6.556852 10.503299 7.366838 28 C 6.138299 8.535550 7.910882 11.839567 8.748440 29 C 6.585645 8.991105 8.552245 12.884011 9.541066 30 C 5.873854 8.213067 7.955474 12.697046 9.080773 31 C 4.527320 6.847171 6.598121 11.453668 7.747835 32 H 6.805818 8.010250 7.107296 8.880345 7.184720 33 H 5.698514 7.610788 7.192414 11.230089 8.046870 34 H 2.457958 4.200437 3.180587 7.074517 3.776326 35 H 2.119981 4.266781 4.328934 9.790732 5.699063 36 H 3.489965 1.079761 2.208550 6.611154 2.939758 37 H 4.822927 2.753641 2.729098 4.584927 2.160945 38 H 6.859831 5.077511 4.648855 2.674882 3.403760 39 H 6.179742 5.875621 4.633384 2.675706 3.403875 40 H 3.777925 4.022726 2.686183 4.594110 2.150687 41 H 4.904693 7.145094 6.285992 9.746088 6.908991 42 H 7.650918 10.058959 9.630155 13.902880 10.613055 43 H 6.517152 8.771402 8.654367 13.588085 9.854700 44 H 3.357910 5.096787 4.952208 9.789519 6.060287 45 H 2.577533 3.928634 3.507310 8.031020 4.422328 46 H 2.771892 4.807065 4.203433 8.591380 5.103794 47 H 2.697670 4.501574 4.416785 9.467778 5.611425 48 H 3.440297 5.716772 5.412917 10.250537 6.538984 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407680 1.399590 0.000000 24 C 2.788813 2.426241 1.399034 0.000000 25 C 2.414112 2.788948 2.407747 1.386145 0.000000 26 C 8.007157 9.044229 9.000791 7.907594 6.704940 27 C 8.681425 9.584337 9.341920 8.136308 7.060482 28 C 10.064638 10.967755 10.702734 9.477079 8.425543 29 C 10.819674 11.822466 11.684416 10.514314 9.381324 30 C 10.294136 11.397362 11.421827 10.345821 9.123365 31 C 8.937404 10.064968 10.149416 9.123907 7.869151 32 H 7.941300 8.374049 8.099059 7.351416 6.864057 33 H 9.045019 10.002313 10.062991 9.176741 8.129982 34 H 5.095135 5.981232 5.821010 4.711703 3.530138 35 H 6.793323 8.061530 8.386137 7.534905 6.162529 36 H 2.942450 4.261712 5.272154 5.280911 4.280853 37 H 1.084441 2.133521 3.385781 3.873012 3.401671 38 H 2.147061 1.083878 2.157191 3.407917 3.872798 39 H 3.872786 3.408035 2.156642 1.083981 2.147722 40 H 3.395347 3.872498 3.390966 2.142655 1.083567 41 H 8.242307 9.030305 8.655929 7.397585 6.423564 42 H 11.897733 12.889412 12.723428 11.533723 10.422610 43 H 11.020954 12.176345 12.284254 11.254673 9.999506 44 H 6.997655 8.150095 8.470703 7.718393 6.494083 45 H 5.340774 6.428824 6.725068 6.024379 4.851038 46 H 6.462549 7.449546 7.319928 6.160000 4.928601 47 H 6.816860 7.974118 8.116839 7.144041 5.827869 48 H 7.844547 8.946678 8.938762 7.825250 6.543126 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405837 1.385361 0.000000 29 C 2.824978 2.428793 1.384999 0.000000 30 C 2.442930 2.786008 2.380963 1.390395 0.000000 31 C 1.394850 2.378988 2.720687 2.393948 1.384265 32 H 5.566385 5.501312 6.282242 7.050757 7.102698 33 H 3.044470 3.531081 3.906032 3.892840 3.446144 34 H 3.196981 3.608820 4.993265 5.876855 5.635212 35 H 2.757795 4.039486 4.998068 5.054839 4.098716 36 H 7.296727 8.316956 9.605620 10.030724 9.208158 37 H 8.305055 9.119953 10.488663 11.129220 10.479374 38 H 10.015515 10.600395 11.984646 12.809176 12.338353 39 H 8.135177 8.179584 9.467489 10.597620 10.570676 40 H 5.900434 6.141238 7.484668 8.489460 8.322545 41 H 2.145856 1.081634 2.146143 3.402916 3.867537 42 H 3.907950 3.404617 2.147417 1.083161 2.162385 43 H 3.410004 3.868917 3.377561 2.162372 1.083405 44 H 2.750625 3.990220 4.925415 4.984315 4.056130 45 H 3.461295 4.469470 5.690287 6.121121 5.430104 46 H 3.332357 3.678525 4.771479 5.477263 5.249535 47 H 4.010693 4.743328 5.667615 5.991275 5.427223 48 H 2.669010 3.205766 3.957306 4.272303 3.877581 31 32 33 34 35 31 C 0.000000 32 H 6.408437 0.000000 33 H 2.985767 4.162224 0.000000 34 H 4.435185 5.012291 4.928498 0.000000 35 H 2.823090 7.125912 4.723047 3.494264 0.000000 36 H 7.844673 8.823204 8.540466 5.240433 5.211920 37 H 9.100627 8.398771 9.218028 5.625509 6.805915 38 H 10.991398 9.119859 10.834842 7.001903 8.928477 39 H 9.425058 7.400069 9.455438 4.997748 8.072610 40 H 7.126223 6.512587 7.556174 2.755306 5.623690 41 H 3.366938 5.160206 4.110768 3.168576 4.522074 42 H 3.386793 7.810452 4.654929 6.930163 6.062256 43 H 2.135492 7.895713 3.966413 6.556843 4.571347 44 H 2.819413 5.160288 2.701140 3.632129 2.565065 45 H 4.113004 4.601936 3.798843 2.537863 3.069307 46 H 4.259620 7.385942 6.174318 2.651928 3.061312 47 H 4.433994 8.584253 6.758948 3.894315 2.513348 48 H 3.078283 7.835002 5.639138 3.746381 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.336528 0.000000 38 H 4.726979 2.457851 0.000000 39 H 6.291351 4.956948 4.302711 0.000000 40 H 4.746951 4.297673 4.956357 2.472526 0.000000 41 H 8.220829 8.792380 10.068668 7.338341 5.459607 42 H 11.094680 12.212301 13.880603 11.576333 9.511076 43 H 9.717361 11.122408 13.085517 11.531998 9.240305 44 H 5.987011 7.000674 8.946459 8.243072 6.075968 45 H 4.834289 5.445748 7.240978 6.599228 4.560222 46 H 5.818006 6.900119 8.476676 6.381213 4.040974 47 H 5.393617 7.007587 8.908234 7.555009 5.156825 48 H 6.714622 8.126142 9.937331 8.086461 5.700567 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950527 2.518981 0.000000 44 H 4.472832 5.981188 4.536055 0.000000 45 H 4.538760 7.176251 6.086246 1.772227 0.000000 46 H 3.517956 6.437366 6.084132 4.762049 4.409491 47 H 4.912025 6.910997 6.007910 4.909290 4.851900 48 H 3.563460 5.173762 4.576112 4.425046 4.755287 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774414 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320386 0.0729790 0.0655366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5047002018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4622457859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000013 -0.000034 0.000018 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3633 3493. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 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 0.000001079 0.000000053 0.000001572 2 9 0.000000683 -0.000001387 0.000001064 3 9 0.000000600 0.000000176 -0.000001834 4 8 -0.000002327 0.000003681 0.000001987 5 7 -0.000005925 -0.000000227 -0.000007442 6 7 0.000002007 -0.000004277 0.000005464 7 7 0.000002842 -0.000004535 0.000006160 8 7 0.000000189 0.000001743 0.000002134 9 7 0.000016260 -0.000013297 0.000010962 10 6 0.000004914 0.000003272 -0.000005689 11 6 0.000004206 -0.000000898 0.000000461 12 6 0.000001943 -0.000007828 -0.000000755 13 6 0.000002738 0.000001770 -0.000002065 14 6 0.000001792 -0.000001534 0.000002611 15 6 0.000000557 0.000001686 -0.000001565 16 6 0.000000210 0.000005022 -0.000002370 17 6 -0.000000008 0.000001110 0.000002043 18 6 -0.000003571 -0.000002174 0.000001982 19 6 -0.000013051 0.000004997 -0.000008220 20 6 0.000001354 -0.000001856 0.000000578 21 6 0.000001999 -0.000000075 0.000001251 22 6 -0.000002306 0.000000698 -0.000001643 23 6 -0.000002428 0.000000288 -0.000006856 24 6 0.000001309 -0.000001320 -0.000002340 25 6 -0.000002373 -0.000001126 -0.000000083 26 6 -0.000000655 0.000000368 0.000001244 27 6 -0.000000790 0.000000465 0.000000623 28 6 -0.000001502 -0.000001630 0.000004449 29 6 -0.000002651 0.000001110 -0.000001846 30 6 -0.000000962 0.000001029 0.000001306 31 6 0.000001911 0.000004591 0.000004571 32 1 0.000001978 -0.000002656 -0.000000770 33 1 -0.000001916 0.000000725 -0.000001556 34 1 -0.000001237 0.000000987 -0.000000877 35 1 -0.000002430 0.000005029 -0.000000275 36 1 0.000001218 0.000002230 -0.000001596 37 1 0.000000425 -0.000000406 0.000000917 38 1 0.000000337 -0.000001806 0.000000157 39 1 -0.000000330 -0.000002851 -0.000001699 40 1 0.000000147 -0.000001111 -0.000002112 41 1 -0.000001500 0.000000417 -0.000001716 42 1 -0.000001049 0.000001680 -0.000000620 43 1 0.000000387 0.000002161 0.000000635 44 1 0.000001679 0.000003612 -0.000000258 45 1 0.000001729 -0.000000169 0.000001860 46 1 -0.000002948 0.000001759 -0.000000175 47 1 -0.000002679 0.000000622 0.000000783 48 1 -0.000001855 -0.000000117 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016260 RMS 0.000003373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023156 RMS 0.000002237 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= -1.51D-08 DEPred=-1.76D-08 R= 8.61D-01 Trust test= 8.61D-01 RLast= 1.41D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00206 0.00275 0.00337 0.00449 Eigenvalues --- 0.00711 0.00771 0.00854 0.01123 0.01309 Eigenvalues --- 0.01406 0.01555 0.01679 0.01729 0.01784 Eigenvalues --- 0.01928 0.01998 0.02033 0.02033 0.02113 Eigenvalues --- 0.02159 0.02186 0.02215 0.02237 0.02265 Eigenvalues --- 0.02333 0.02342 0.02414 0.02480 0.02581 Eigenvalues --- 0.02969 0.03342 0.03470 0.03965 0.04176 Eigenvalues --- 0.04381 0.04476 0.04851 0.04974 0.05212 Eigenvalues --- 0.05440 0.05709 0.06091 0.06463 0.06656 Eigenvalues --- 0.06839 0.07580 0.07820 0.08538 0.10208 Eigenvalues --- 0.11103 0.12381 0.12924 0.13095 0.13436 Eigenvalues --- 0.13945 0.14048 0.14403 0.14930 0.15263 Eigenvalues --- 0.15420 0.15650 0.15843 0.15909 0.16019 Eigenvalues --- 0.16314 0.16518 0.17244 0.18359 0.18865 Eigenvalues --- 0.20176 0.20325 0.20714 0.21411 0.21784 Eigenvalues --- 0.22103 0.22117 0.22543 0.23022 0.23670 Eigenvalues --- 0.24242 0.24723 0.25467 0.26026 0.26323 Eigenvalues --- 0.26866 0.27882 0.28662 0.29415 0.30281 Eigenvalues --- 0.30749 0.31640 0.32196 0.33113 0.33662 Eigenvalues --- 0.34294 0.34421 0.34568 0.34836 0.35112 Eigenvalues --- 0.35152 0.35433 0.35494 0.35573 0.35661 Eigenvalues --- 0.35877 0.35982 0.36177 0.36309 0.36741 Eigenvalues --- 0.36898 0.37162 0.37619 0.38071 0.38776 Eigenvalues --- 0.40004 0.41461 0.42273 0.42791 0.43615 Eigenvalues --- 0.44716 0.45333 0.45566 0.46576 0.47124 Eigenvalues --- 0.47238 0.47631 0.48414 0.48723 0.49133 Eigenvalues --- 0.49224 0.50420 0.51843 0.53120 0.56086 Eigenvalues --- 0.60111 0.64260 1.15947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-1.95351483D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.53066 0.06574 0.01686 0.37861 0.00813 Iteration 1 RMS(Cart)= 0.00011020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24695 0.00000 0.00000 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00001 2.54048 R5 2.65316 0.00000 0.00000 -0.00001 -0.00001 2.65315 R6 1.84048 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55541 0.00001 0.00002 0.00000 0.00002 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 0.00001 -0.00001 -0.00001 2.73486 R10 2.49442 0.00000 0.00001 0.00000 0.00001 2.49443 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00001 0.00000 0.00001 2.60710 R15 2.19161 0.00002 0.00001 0.00000 0.00002 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R18 2.93586 -0.00001 -0.00001 0.00000 -0.00002 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 0.00001 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00001 0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06393 0.00000 0.00000 0.00001 0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 -0.00001 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00001 2.78682 R32 2.71283 0.00001 0.00001 0.00001 0.00002 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00001 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 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0.00000 -0.00002 0.00000 -0.00001 3.13758 D105 -0.02265 0.00000 -0.00004 0.00000 -0.00004 -0.02269 D106 3.10818 0.00000 -0.00001 0.00002 0.00001 3.10819 D107 -3.13278 0.00000 0.00000 -0.00002 -0.00002 -3.13280 D108 -0.00196 0.00000 0.00002 0.00001 0.00003 -0.00193 D109 3.13945 0.00000 -0.00001 0.00000 -0.00001 3.13944 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00351 0.00000 -0.00001 0.00000 -0.00002 0.00349 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14060 0.00000 0.00003 -0.00001 0.00002 -3.14057 D114 0.00029 0.00000 0.00001 0.00001 0.00002 0.00031 D115 -0.00094 0.00000 0.00003 -0.00001 0.00001 -0.00093 D116 3.13995 0.00000 0.00000 0.00000 0.00001 3.13996 D117 0.00063 0.00000 -0.00002 0.00002 0.00000 0.00063 D118 3.14119 0.00000 -0.00002 0.00002 0.00000 3.14119 D119 -3.14026 0.00000 0.00000 0.00000 0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13186 0.00000 0.00002 0.00000 0.00003 3.13188 D122 0.00084 0.00000 0.00000 -0.00002 -0.00002 0.00082 D123 -0.00873 0.00000 0.00002 0.00000 0.00003 -0.00870 D124 -3.13974 0.00000 0.00000 -0.00002 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.138116D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992565 7.929271 6.676432 2 9 0 -2.010210 10.812053 2.836348 3 9 0 2.406628 9.473017 -0.004658 4 8 0 1.072763 8.393405 4.466315 5 7 0 1.119674 11.166055 5.085618 6 7 0 2.149029 10.902414 5.922016 7 7 0 2.709396 12.540088 4.466595 8 7 0 -0.511092 7.358956 6.486011 9 7 0 3.787740 4.282277 11.980715 10 6 0 3.073326 11.750902 5.511987 11 6 0 1.474187 12.137646 4.226557 12 6 0 -0.104100 10.395678 5.143565 13 6 0 -0.064840 9.168870 4.191195 14 6 0 -1.365202 8.318837 4.371055 15 6 0 -1.373241 7.103133 3.433094 16 6 0 -1.498675 7.859548 5.799540 17 6 0 -2.208917 7.238182 8.040446 18 6 0 -0.890678 7.009080 7.765404 19 6 0 2.996798 4.745329 11.270054 20 6 0 0.109853 6.431280 8.681856 21 6 0 -0.108030 6.401668 10.064630 22 6 0 0.832834 5.846605 10.917017 23 6 0 2.017082 5.317946 10.390769 24 6 0 2.250639 5.350179 9.011743 25 6 0 1.300400 5.904063 8.168142 26 6 0 0.060054 9.652962 2.749180 27 6 0 1.185050 9.327090 1.993800 28 6 0 1.309015 9.802156 0.698359 29 6 0 0.347655 10.602833 0.104274 30 6 0 -0.780348 10.934231 0.846555 31 6 0 -0.902599 10.458341 2.140686 32 1 0 4.042189 11.806820 5.987649 33 1 0 0.810093 12.515954 3.462798 34 1 0 0.910081 7.951510 5.318850 35 1 0 -2.220229 8.956000 4.134765 36 1 0 -2.757173 7.025083 8.945918 37 1 0 -1.010802 6.830024 10.485973 38 1 0 0.658654 5.829093 11.986665 39 1 0 3.169287 4.941086 8.607087 40 1 0 1.475232 5.925575 7.098986 41 1 0 1.959313 8.707857 2.426228 42 1 0 0.479462 10.957105 -0.910791 43 1 0 -1.564421 11.557484 0.433577 44 1 0 -0.944013 11.046216 4.897765 45 1 0 -0.211443 10.060699 6.175622 46 1 0 -0.493062 6.482666 3.614039 47 1 0 -2.269012 6.500625 3.600147 48 1 0 -1.365148 7.425117 2.389380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901195 0.000000 3 F 8.727624 5.419667 0.000000 4 O 4.650476 4.243982 4.788983 0.000000 5 N 5.469733 3.870492 5.516660 2.841360 0.000000 6 N 5.987045 5.179651 6.102048 3.093952 1.352272 7 N 7.658680 5.283795 5.430533 4.457976 2.190518 8 N 2.553278 5.243213 7.423687 2.767282 4.372014 9 N 9.349252 12.644116 13.133941 8.985470 10.101849 10 C 7.263321 5.820895 6.005549 4.045797 2.083409 11 C 6.607888 3.978807 5.086539 3.773323 1.344490 12 C 4.095861 3.021568 5.801660 2.419250 1.447226 13 C 4.035416 2.884463 4.879123 1.403987 2.488336 14 C 2.848656 2.997914 5.891154 2.440964 3.846019 15 C 3.718058 3.810239 5.632220 2.952165 5.045077 16 C 1.733640 4.214198 7.179373 2.945299 4.277667 17 C 1.718209 6.316224 9.540516 4.987822 5.936221 18 C 2.539792 6.325469 8.793013 4.081107 5.338840 19 C 8.192150 11.532679 12.240035 7.956207 9.110245 20 C 3.986314 7.606301 9.485930 4.748464 6.030818 21 C 4.704678 8.678586 10.823458 6.058252 6.999800 22 C 6.078958 9.901302 11.615105 6.939402 7.898357 23 C 6.761056 10.172197 11.201842 6.741612 7.946720 24 C 6.292581 9.280216 9.915523 5.595491 7.107598 25 C 4.975562 7.967217 8.986424 4.466784 6.101080 26 C 5.264305 2.374255 3.622487 2.358096 2.978455 27 C 6.429107 3.622802 2.346781 2.645319 3.597973 28 C 7.599254 4.075309 1.344366 4.029627 4.598273 29 C 7.842084 3.614904 2.351110 4.943153 5.072181 30 C 6.921789 2.342385 3.607842 4.795048 4.651181 31 C 5.597959 1.354939 4.065015 3.684368 3.641850 32 H 8.062107 6.895781 6.635468 4.773191 3.124953 33 H 6.769440 3.354076 4.881766 4.251053 2.133450 34 H 4.132091 4.782638 5.735361 0.973936 3.229803 35 H 2.847938 2.274847 6.229762 3.357117 4.116238 36 H 2.454288 7.226753 10.619324 6.050418 6.861452 37 H 4.432643 8.681713 11.345377 6.559091 7.245959 38 H 6.777959 10.755512 12.654068 7.956308 8.736141 39 H 7.115131 9.726093 9.761260 5.784454 7.439886 40 H 4.914729 7.361798 7.994598 3.630857 5.625185 41 H 6.572027 4.511426 2.587425 2.246510 3.717538 42 H 8.876301 4.501173 2.595682 5.986471 6.034108 43 H 7.360487 2.554937 4.506250 5.764470 5.385079 44 H 4.132260 2.332606 6.142923 3.360200 2.075682 45 H 3.539553 3.866633 6.737621 2.711233 2.044944 46 H 4.209328 4.652971 5.517732 2.613256 5.167263 47 H 3.468154 4.386204 6.609943 3.937045 5.954499 48 H 4.613185 3.476668 4.914428 3.345840 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466590 6.426018 0.000000 9 N 9.122468 11.216785 7.624807 0.000000 10 C 1.319993 1.359450 5.752040 9.906321 0.000000 11 C 2.203586 1.321105 5.646445 11.277691 2.087857 12 C 2.437080 3.601742 3.345069 9.963268 3.473961 13 C 3.301838 4.374625 2.956537 9.969844 4.273110 14 C 4.629273 5.867745 2.474655 10.037607 5.725498 15 C 5.747664 6.877247 3.182617 10.375682 6.759845 16 C 4.751819 6.433667 1.302750 8.885380 6.010701 17 C 6.075034 8.066748 2.305095 7.760347 7.393230 18 C 5.272185 7.377989 1.379617 6.862354 6.578456 19 C 8.199385 10.350262 6.482546 1.159761 9.068586 20 C 5.636132 7.864069 2.463309 5.387721 6.865029 21 C 6.520144 8.772462 3.726308 4.831172 7.711154 22 C 7.227973 9.483256 4.871053 3.508568 8.312333 23 C 7.153562 9.366668 5.079815 2.595336 8.142548 24 C 6.354844 8.518428 4.247548 3.509685 7.341278 25 C 5.545156 7.728101 2.868411 4.832470 6.662128 26 C 3.998979 4.278320 4.421830 11.311991 4.595026 27 C 4.340712 4.331478 5.189452 11.487498 4.670984 28 C 5.403960 4.863840 6.540561 12.802527 5.484653 29 C 6.097607 5.325469 7.210184 13.886449 6.163660 30 C 5.860253 5.278426 6.682706 13.750834 6.106064 31 C 4.879353 4.773891 5.351758 12.528735 5.370695 32 H 2.099122 2.151191 6.384687 9.622907 1.080776 33 H 3.231720 2.148381 6.122089 12.215348 3.147491 34 H 3.256783 5.001892 1.932128 8.131706 4.376336 35 H 5.106192 6.103851 3.316633 10.931528 6.142470 36 H 6.946114 8.964541 3.347760 7.718087 8.253482 37 H 6.884663 9.092723 4.065609 5.634827 8.101585 38 H 8.046103 10.285643 5.828034 3.490538 9.100545 39 H 6.617247 8.666026 4.887765 3.492546 7.480805 40 H 5.158312 7.225263 2.525035 5.646185 6.245551 41 H 4.131901 4.405873 4.940068 10.687241 4.474713 42 H 7.034038 6.032803 8.284960 14.889223 6.972110 43 H 6.658964 5.957874 7.441042 14.659832 6.880143 44 H 3.261392 3.970511 4.038048 10.876973 4.124665 45 H 2.518855 4.195170 2.735972 9.114973 3.753253 46 H 5.642834 6.904705 3.002738 9.652370 6.638949 47 H 6.654766 7.874668 3.486435 10.575407 7.730532 48 H 6.076227 6.861461 4.185233 11.332405 6.939967 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344172 1.553579 0.000000 14 C 4.760915 2.549592 1.563920 0.000000 15 C 5.838129 3.921387 2.560058 1.535503 0.000000 16 C 5.441903 2.967676 2.521305 1.506430 2.487561 17 C 7.219124 4.774092 4.810546 3.917155 4.684473 18 C 6.664699 4.354513 4.256955 3.669093 4.360117 19 C 10.323543 8.892462 8.891096 8.910286 9.277630 20 C 7.367069 5.318057 5.262219 4.931700 5.495495 21 C 8.335943 6.337903 6.492804 6.137819 6.787495 22 C 9.206018 7.409768 7.555127 7.334365 7.902830 23 C 9.208722 7.603679 7.589383 7.528755 7.942948 24 C 8.340898 6.779724 6.571265 6.589629 6.879438 25 C 7.377252 5.594220 5.323434 5.230147 5.568375 26 C 3.218085 2.512301 1.526221 2.538054 3.003947 27 C 3.601116 3.567186 2.532944 3.629284 3.682717 28 C 4.234381 4.702023 3.806368 4.779159 4.685936 29 C 4.540698 5.063739 4.350784 5.133803 5.127419 30 C 4.237399 4.383109 3.849035 4.427690 4.660367 31 C 3.580508 3.107862 2.563037 3.125063 3.626188 32 H 3.131377 4.460439 5.201319 6.634702 7.614283 33 H 1.080493 2.855923 3.535398 4.813795 5.836647 34 H 4.362918 2.652027 1.924589 2.492018 3.080483 35 H 4.876475 2.751063 2.166609 1.092191 2.154726 36 H 8.143407 5.732155 5.869572 4.953863 5.684417 37 H 8.574748 6.486703 6.781539 6.303522 7.067464 38 H 10.034053 8.262174 8.511575 8.263918 8.883432 39 H 8.593770 7.243178 6.916201 7.065038 7.216593 40 H 6.844025 5.128331 4.620177 4.608403 4.789489 41 H 3.903843 3.806617 2.724856 3.871186 3.833384 42 H 5.364280 6.108271 5.433628 6.185559 6.095486 43 H 4.894531 5.066194 4.698288 5.102181 5.373536 44 H 2.736682 1.090445 2.190117 2.809523 4.228167 45 H 3.309670 1.090356 2.180551 2.760744 4.197431 46 H 6.018642 4.219290 2.780679 2.169153 1.091987 47 H 6.795582 4.715975 3.511017 2.171881 1.092396 48 H 5.800428 4.242641 2.824537 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613936 5.702597 0.000000 20 C 3.596534 2.537556 1.474720 4.227961 0.000000 21 C 4.717023 3.034930 2.503583 3.719740 1.400148 22 C 5.972976 4.411734 3.775514 2.453606 2.420844 23 C 6.316619 5.202921 4.267030 1.435575 2.792386 24 C 5.538279 4.939191 3.764729 2.454092 2.420861 25 C 4.155601 3.756526 2.486782 3.720523 1.399737 26 C 3.866609 6.243147 5.749479 10.262291 6.751175 27 C 4.882594 7.241856 6.556922 10.503517 7.366944 28 C 6.138314 8.535576 7.910945 11.839799 8.748544 29 C 6.585636 8.991093 8.552277 12.884213 9.541138 30 C 5.873818 8.213018 7.955467 12.697192 9.080802 31 C 4.527278 6.847120 6.598105 11.453783 7.747850 32 H 6.805698 8.010166 7.107172 8.880388 7.184598 33 H 5.698499 7.610792 7.192405 11.230206 8.046872 34 H 2.457972 4.200485 3.180650 7.074660 3.776410 35 H 2.119982 4.266775 4.328942 9.790785 5.699081 36 H 3.489964 1.079757 2.208546 6.611132 2.939756 37 H 4.822924 2.753666 2.729100 4.584931 2.160949 38 H 6.859835 5.077514 4.648854 2.674882 3.403759 39 H 6.179774 5.875611 4.633394 2.675718 3.403880 40 H 3.777954 4.022715 2.686192 4.594121 2.150692 41 H 4.904747 7.145175 6.286102 9.746345 6.909138 42 H 7.650911 10.058947 9.630189 13.903098 10.613133 43 H 6.517102 8.771329 8.654340 13.588209 9.854708 44 H 3.357932 5.096818 4.952238 9.789649 6.060331 45 H 2.577493 3.928622 3.507298 8.031139 4.422343 46 H 2.771909 4.807083 4.203456 8.591393 5.103815 47 H 2.697669 4.501539 4.416752 9.467697 5.611379 48 H 3.440312 5.716768 5.412933 10.250571 6.539006 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007183 9.044285 9.000900 7.907736 6.705061 27 C 8.681501 9.584448 9.342088 8.136512 7.060660 28 C 10.064709 10.967867 10.702912 9.477294 8.425726 29 C 10.819710 11.822542 11.684562 10.514500 9.381477 30 C 10.294127 11.397390 11.421922 10.345956 9.123472 31 C 8.937383 10.064979 10.149486 9.124014 7.869236 32 H 7.941143 8.373935 8.099013 7.351395 6.864000 33 H 9.044978 10.002305 10.063047 9.176834 8.130053 34 H 5.095193 5.981310 5.821123 4.711844 3.530276 35 H 6.793327 8.061542 8.386169 7.534953 6.162570 36 H 2.942468 4.261712 5.272136 5.280891 4.280832 37 H 1.084442 2.133519 3.385782 3.873020 3.401676 38 H 2.147060 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408042 2.156645 1.083982 2.147728 40 H 3.395354 3.872502 3.390966 2.142656 1.083569 41 H 8.242427 9.030460 8.656139 7.397829 6.423783 42 H 11.897774 12.889497 12.723587 11.533922 10.422773 43 H 11.020921 12.176349 12.284326 11.254788 9.999593 44 H 6.997656 8.150124 8.470788 7.718513 6.494189 45 H 5.340747 6.428835 6.725139 6.024485 4.851126 46 H 6.462580 7.449568 7.319936 6.160002 4.928604 47 H 6.816830 7.974069 8.116765 7.143958 5.827792 48 H 7.844569 8.946698 8.938785 7.825277 6.543152 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380964 1.390394 0.000000 31 C 1.394848 2.378988 2.720684 2.393948 1.384266 32 H 5.566344 5.501194 6.282158 7.050763 7.102755 33 H 3.044426 3.530921 3.905860 3.892758 3.446169 34 H 3.196981 3.608849 4.993293 5.876873 5.635210 35 H 2.757769 4.039476 4.998042 5.054794 4.098656 36 H 7.296717 8.316990 9.605637 10.030699 9.208093 37 H 8.305039 9.119984 10.488685 11.129203 10.479313 38 H 10.015560 10.600493 11.984743 12.809236 12.338364 39 H 8.135366 8.179841 9.467766 10.597868 10.570869 40 H 5.900589 6.141452 7.484887 8.489650 8.322690 41 H 2.145858 1.081632 2.146139 3.402918 3.867539 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750587 3.990153 4.925326 4.984230 4.056061 45 H 3.461281 4.469454 5.690260 6.121092 5.430071 46 H 3.332371 3.678585 4.771550 5.477320 5.249565 47 H 4.010726 4.743395 5.667694 5.991343 5.427270 48 H 2.669072 3.205853 3.957400 4.272386 3.877651 31 32 33 34 35 31 C 0.000000 32 H 6.408467 0.000000 33 H 2.985811 4.162233 0.000000 34 H 4.435170 5.012067 4.928394 0.000000 35 H 2.823035 7.125884 4.723098 3.494266 0.000000 36 H 7.844609 8.823134 8.540472 5.240481 5.211904 37 H 9.100560 8.398579 9.217941 5.625538 6.805904 38 H 10.991395 9.119744 10.834821 7.001974 8.928486 39 H 9.425216 7.400116 9.455587 4.997916 8.072675 40 H 7.126344 6.512556 7.556280 2.755484 5.623745 41 H 3.366938 5.160006 4.110570 3.168629 4.522084 42 H 3.386794 7.810475 4.654848 6.930185 6.062210 43 H 2.135497 7.895820 3.966506 6.556836 4.571279 44 H 2.819361 5.160288 2.701138 3.632104 2.565131 45 H 4.112970 4.601919 3.798846 2.537825 3.069312 46 H 4.259634 7.385739 6.174273 2.651923 3.061314 47 H 4.434030 8.584121 6.758989 3.894308 2.513377 48 H 3.078351 7.834931 5.639194 3.746404 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726987 2.457849 0.000000 39 H 6.291325 4.956958 4.302717 0.000000 40 H 4.746928 4.297682 4.956361 2.472531 0.000000 41 H 8.220908 8.792458 10.068811 7.338638 5.459862 42 H 11.094653 12.212285 13.880670 11.576599 9.511277 43 H 9.717267 11.122322 13.085503 11.532172 9.240431 44 H 5.987037 7.000629 8.946476 8.243235 6.076108 45 H 4.834278 5.445673 7.240979 6.599378 4.560342 46 H 5.818020 6.900159 8.476702 6.381207 4.040964 47 H 5.393573 7.007581 8.908191 7.554912 5.156735 48 H 6.714608 8.126162 9.937351 8.086494 5.700594 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472776 5.981099 4.535998 0.000000 45 H 4.538758 7.176221 6.086214 1.772236 0.000000 46 H 3.518027 6.437430 6.084154 4.762069 4.409460 47 H 4.912096 6.911070 6.007948 4.909362 4.851885 48 H 3.563540 5.173843 4.576170 4.425122 4.755308 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729780 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5063421874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4638877322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000028 0.000038 -0.000063 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3275 3012. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2210 1158. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000212 0.000001105 0.000000577 2 9 0.000000470 0.000001606 0.000001140 3 9 -0.000001396 -0.000000208 -0.000000581 4 8 -0.000000644 -0.000000038 -0.000000545 5 7 0.000001289 -0.000000652 0.000001033 6 7 0.000000935 -0.000000388 -0.000001399 7 7 0.000002564 -0.000000956 0.000000572 8 7 -0.000000260 -0.000000139 0.000001082 9 7 0.000002019 -0.000004138 -0.000000047 10 6 0.000002373 -0.000001571 -0.000000209 11 6 0.000001121 -0.000001346 0.000000022 12 6 0.000000926 -0.000000077 0.000000923 13 6 0.000000582 0.000001032 0.000000296 14 6 -0.000000317 0.000001670 0.000000503 15 6 -0.000001552 0.000001525 0.000000579 16 6 -0.000000578 0.000000597 0.000000797 17 6 0.000000505 0.000001516 0.000001019 18 6 -0.000000117 0.000000143 -0.000000810 19 6 -0.000001564 -0.000001562 -0.000002822 20 6 0.000000476 -0.000000268 -0.000000319 21 6 -0.000000109 -0.000000677 -0.000000833 22 6 0.000000431 -0.000001274 -0.000000740 23 6 -0.000000475 -0.000001882 -0.000001619 24 6 -0.000000676 -0.000001785 -0.000000911 25 6 -0.000000783 -0.000000270 -0.000000975 26 6 0.000000210 0.000000368 0.000000054 27 6 -0.000001123 0.000000143 0.000000024 28 6 -0.000000677 0.000000420 0.000000263 29 6 -0.000000528 0.000000516 -0.000000198 30 6 -0.000000457 0.000001278 0.000001622 31 6 -0.000000316 0.000001686 0.000000452 32 1 0.000002066 -0.000001779 -0.000000568 33 1 0.000001346 0.000000457 0.000000199 34 1 -0.000000248 -0.000000388 -0.000000209 35 1 -0.000000324 0.000001625 0.000000868 36 1 0.000000207 0.000001060 0.000000946 37 1 0.000000846 -0.000000186 0.000000117 38 1 0.000000777 -0.000001323 -0.000000401 39 1 -0.000000869 -0.000002062 -0.000001545 40 1 -0.000000954 -0.000001084 -0.000000694 41 1 -0.000000892 -0.000000167 -0.000000607 42 1 -0.000000793 0.000001192 0.000000327 43 1 -0.000000006 0.000002070 0.000001180 44 1 0.000000902 0.000000738 0.000000511 45 1 0.000000980 0.000000037 0.000000070 46 1 -0.000001535 0.000000515 -0.000000152 47 1 -0.000001928 0.000001588 0.000000451 48 1 -0.000001693 0.000001333 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004138 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003041 RMS 0.000000300 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -2.09D-09 DEPred=-2.14D-09 R= 9.78D-01 Trust test= 9.78D-01 RLast= 3.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00001 0.00159 0.00253 0.00267 0.00379 Eigenvalues --- 0.00615 0.00722 0.00837 0.00918 0.01265 Eigenvalues --- 0.01343 0.01407 0.01593 0.01673 0.01811 Eigenvalues --- 0.01862 0.01993 0.02004 0.02081 0.02157 Eigenvalues --- 0.02165 0.02177 0.02191 0.02218 0.02272 Eigenvalues --- 0.02283 0.02364 0.02430 0.02649 0.02723 Eigenvalues --- 0.02948 0.03282 0.03542 0.03900 0.04168 Eigenvalues --- 0.04429 0.04582 0.04857 0.05106 0.05342 Eigenvalues --- 0.05519 0.05693 0.05864 0.06269 0.06832 Eigenvalues --- 0.07358 0.07981 0.08136 0.08577 0.10029 Eigenvalues --- 0.11343 0.11944 0.12979 0.13206 0.13566 Eigenvalues --- 0.13840 0.14130 0.14622 0.14679 0.15114 Eigenvalues --- 0.15543 0.15744 0.15872 0.15981 0.16009 Eigenvalues --- 0.16419 0.17368 0.17693 0.18614 0.19561 Eigenvalues --- 0.20284 0.20597 0.21224 0.21570 0.21979 Eigenvalues --- 0.22196 0.22321 0.22593 0.22741 0.23896 Eigenvalues --- 0.24235 0.24734 0.25167 0.26771 0.26898 Eigenvalues --- 0.27127 0.28098 0.28440 0.29174 0.30581 Eigenvalues --- 0.31109 0.32009 0.32739 0.33362 0.33797 Eigenvalues --- 0.34340 0.34439 0.34674 0.34978 0.35089 Eigenvalues --- 0.35324 0.35468 0.35508 0.35576 0.35616 Eigenvalues --- 0.35922 0.35947 0.36106 0.36514 0.36830 Eigenvalues --- 0.37065 0.37457 0.38366 0.39148 0.39839 Eigenvalues --- 0.40669 0.41395 0.42112 0.42830 0.44009 Eigenvalues --- 0.44718 0.44993 0.45674 0.46102 0.46658 Eigenvalues --- 0.47264 0.47727 0.48671 0.49120 0.49490 Eigenvalues --- 0.49896 0.51032 0.52130 0.52836 0.56052 Eigenvalues --- 0.60116 0.67032 1.20147 Eigenvalue 1 is 8.87D-06 Eigenvector: D15 D16 D75 D58 D76 1 -0.27243 -0.26660 0.21783 -0.21296 0.21033 D55 D57 D18 D61 D7 1 -0.18194 -0.18074 -0.17426 -0.17387 0.17077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-3.72677349D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.03375 0.01906 -0.00187 -0.00441 -0.04652 Iteration 1 RMS(Cart)= 0.00011862 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 3.27611 0.00000 0.00000 -0.00003 -0.00003 3.27607 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 -0.00002 -0.00002 2.54047 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00002 0.00002 2.54074 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00001 0.00001 2.49444 R11 2.56899 0.00000 0.00000 -0.00002 -0.00001 2.56897 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00002 0.00002 2.46186 R14 2.60710 0.00000 0.00000 0.00001 0.00001 2.60711 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.93584 0.00000 0.00000 -0.00001 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88414 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06354 R27 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04043 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 -0.00003 -0.00003 2.71281 R33 2.64590 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04931 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00001 0.00001 2.04824 R39 2.64379 0.00000 0.00000 -0.00003 -0.00003 2.64377 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61943 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00002 0.00002 2.61797 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 -0.00001 2.61726 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61587 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00003 0.00003 1.56318 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 -0.00001 -0.00001 2.11194 A5 2.25651 0.00000 0.00000 0.00002 0.00002 2.25652 A6 1.78807 0.00000 0.00000 -0.00002 -0.00001 1.78805 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00003 0.00003 1.95795 A9 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 A10 2.12265 0.00000 0.00000 -0.00002 -0.00002 2.12263 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00002 0.00002 2.14434 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A18 1.93091 0.00000 0.00000 0.00007 0.00007 1.93098 A19 1.91785 0.00000 0.00000 -0.00007 -0.00007 1.91778 A20 1.89738 0.00000 0.00000 0.00001 0.00001 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00001 0.00001 1.92942 A23 1.86924 0.00000 0.00000 -0.00003 -0.00003 1.86921 A24 1.91526 0.00000 0.00000 0.00002 0.00002 1.91528 A25 1.90794 0.00000 0.00000 0.00002 0.00002 1.90796 A26 1.92741 0.00000 0.00000 -0.00002 -0.00002 1.92738 A27 1.94382 0.00000 0.00000 -0.00001 -0.00001 1.94380 A28 1.92670 0.00000 0.00000 0.00003 0.00003 1.92673 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A31 1.90247 0.00000 0.00000 -0.00002 -0.00002 1.90246 A32 1.88983 0.00000 0.00000 -0.00003 -0.00003 1.88980 A33 1.92242 0.00000 0.00000 -0.00001 -0.00001 1.92241 A34 1.92576 0.00000 0.00000 -0.00001 -0.00001 1.92575 A35 1.92865 0.00000 0.00000 0.00004 0.00004 1.92869 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89887 A37 1.89638 0.00000 0.00000 -0.00002 -0.00002 1.89635 A38 1.89103 0.00000 0.00000 0.00001 0.00001 1.89104 A39 1.98467 0.00000 0.00000 -0.00003 -0.00003 1.98464 A40 2.14567 0.00000 0.00000 0.00009 0.00009 2.14576 A41 2.15276 0.00000 0.00000 -0.00005 -0.00005 2.15270 A42 1.92598 0.00000 0.00000 -0.00002 -0.00002 1.92596 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00002 0.00002 2.24692 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11349 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 -0.00001 -0.00001 2.10637 A52 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00001 0.00001 2.08814 A55 2.09954 0.00000 0.00000 -0.00001 -0.00001 2.09953 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00001 0.00001 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09806 A60 2.08823 0.00000 0.00000 0.00001 0.00001 2.08824 A61 2.09526 0.00000 0.00000 0.00001 0.00001 2.09527 A62 2.09969 0.00000 0.00000 -0.00001 -0.00001 2.09968 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00002 0.00002 2.08506 A65 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A66 2.09900 0.00000 0.00000 0.00001 0.00000 2.09901 A67 2.13985 0.00000 0.00000 -0.00001 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08394 A82 2.05154 0.00000 0.00000 0.00001 0.00001 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 -0.00005 -0.00005 3.14114 A85 3.14225 0.00000 0.00000 0.00007 0.00006 3.14232 D1 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D2 3.12788 0.00000 0.00000 0.00006 0.00005 3.12793 D3 0.00814 0.00000 0.00000 -0.00004 -0.00003 0.00810 D4 -3.11271 0.00000 0.00000 0.00003 0.00003 -3.11268 D5 1.25632 0.00000 0.00000 0.00011 0.00011 1.25643 D6 -0.85771 0.00000 0.00000 0.00008 0.00008 -0.85764 D7 -2.95831 0.00000 0.00000 0.00012 0.00011 -2.95820 D8 0.00531 0.00000 0.00000 0.00001 0.00000 0.00531 D9 3.08616 0.00000 0.00000 0.00006 0.00006 3.08622 D10 -0.00645 0.00000 0.00000 0.00001 0.00002 -0.00644 D11 -3.14112 0.00000 0.00000 0.00003 0.00003 -3.14109 D12 -3.08077 0.00000 0.00000 -0.00004 -0.00004 -3.08082 D13 0.06774 0.00000 0.00000 -0.00003 -0.00003 0.06772 D14 -1.58726 0.00000 0.00000 -0.00011 -0.00012 -1.58738 D15 2.55416 0.00000 -0.00001 -0.00020 -0.00020 2.55396 D16 0.51010 0.00000 -0.00001 -0.00020 -0.00021 0.50989 D17 1.48038 0.00000 0.00000 -0.00005 -0.00005 1.48033 D18 -0.66139 0.00000 0.00000 -0.00013 -0.00014 -0.66152 D19 -2.70545 0.00000 0.00000 -0.00013 -0.00014 -2.70559 D20 -0.00264 0.00000 0.00000 -0.00002 -0.00002 -0.00266 D21 3.13203 0.00000 0.00000 -0.00002 -0.00002 3.13201 D22 -0.00105 0.00000 0.00000 0.00003 0.00003 -0.00101 D23 -3.13559 0.00000 0.00000 0.00003 0.00003 -3.13556 D24 0.00445 0.00000 0.00000 -0.00003 -0.00003 0.00442 D25 3.13879 0.00000 0.00000 -0.00004 -0.00004 3.13875 D26 -0.00836 0.00000 0.00000 0.00006 0.00006 -0.00830 D27 -3.13605 0.00000 0.00000 -0.00001 -0.00001 -3.13606 D28 0.01504 0.00000 0.00000 -0.00009 -0.00008 0.01496 D29 -3.13661 0.00000 0.00000 -0.00003 -0.00002 -3.13663 D30 0.94804 0.00000 0.00000 -0.00004 -0.00004 0.94800 D31 3.07058 0.00000 0.00000 -0.00001 -0.00001 3.07057 D32 -1.09639 0.00000 0.00000 -0.00001 -0.00001 -1.09641 D33 3.07303 0.00000 0.00000 0.00001 0.00000 3.07303 D34 -1.08761 0.00000 0.00000 0.00003 0.00003 -1.08758 D35 1.02860 0.00000 0.00000 0.00003 0.00003 1.02863 D36 -1.11492 0.00000 0.00000 0.00002 0.00001 -1.11491 D37 1.00762 0.00000 0.00000 0.00004 0.00004 1.00766 D38 3.12383 0.00000 0.00000 0.00004 0.00004 3.12387 D39 -1.04021 0.00000 0.00000 0.00006 0.00005 -1.04016 D40 1.09155 0.00000 0.00000 0.00008 0.00007 1.09163 D41 -3.12860 0.00000 0.00000 0.00007 0.00007 -3.12854 D42 3.12969 0.00000 0.00000 0.00004 0.00003 3.12972 D43 -1.02173 0.00000 0.00000 0.00006 0.00005 -1.02168 D44 1.04130 0.00000 -0.00001 0.00005 0.00005 1.04134 D45 1.02523 0.00000 0.00000 0.00001 0.00001 1.02524 D46 -3.12619 0.00000 0.00000 0.00003 0.00003 -3.12616 D47 -1.06316 0.00000 0.00000 0.00003 0.00002 -1.06314 D48 -0.02972 0.00000 0.00000 -0.00004 -0.00004 -0.02976 D49 -3.13887 0.00000 0.00000 -0.00002 -0.00002 -3.13889 D50 2.04277 0.00000 0.00000 -0.00005 -0.00005 2.04272 D51 -1.06638 0.00000 0.00000 -0.00003 -0.00003 -1.06642 D52 -2.13159 0.00000 0.00000 -0.00002 -0.00002 -2.13161 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00615 0.00000 0.00000 -0.00010 -0.00010 1.00605 D55 3.10289 0.00000 0.00000 -0.00013 -0.00013 3.10276 D56 -1.08932 0.00000 0.00000 -0.00009 -0.00009 -1.08942 D57 -1.13239 0.00000 0.00000 -0.00013 -0.00014 -1.13253 D58 0.96434 0.00000 0.00000 -0.00016 -0.00016 0.96418 D59 3.05531 0.00000 0.00000 -0.00012 -0.00013 3.05519 D60 3.08409 0.00000 0.00000 -0.00010 -0.00010 3.08399 D61 -1.10236 0.00000 0.00000 -0.00012 -0.00012 -1.10248 D62 0.98861 0.00000 0.00000 -0.00009 -0.00009 0.98852 D63 2.36902 0.00000 0.00001 -0.00007 -0.00006 2.36896 D64 -0.78774 0.00000 0.00001 0.00000 0.00002 -0.78772 D65 -1.76550 0.00000 0.00002 -0.00006 -0.00005 -1.76554 D66 1.36093 0.00000 0.00001 0.00001 0.00002 1.36096 D67 0.30901 0.00000 0.00001 -0.00009 -0.00008 0.30893 D68 -2.84774 0.00000 0.00001 -0.00002 -0.00001 -2.84775 D69 -0.01465 0.00000 0.00000 0.00008 0.00007 -0.01457 D70 3.13786 0.00000 0.00000 0.00001 0.00001 3.13787 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 0.00000 -0.00006 -0.00006 -0.02662 D73 2.83218 0.00000 0.00000 0.00015 0.00015 2.83233 D74 -0.30740 0.00000 0.00000 0.00013 0.00013 -0.30727 D75 -0.32082 0.00000 0.00000 0.00022 0.00021 -0.32061 D76 2.82278 0.00000 0.00000 0.00020 0.00020 2.82298 D77 3.13209 0.00000 0.00000 -0.00005 -0.00005 3.13204 D78 -0.02835 0.00000 0.00000 -0.00001 0.00000 -0.02835 D79 -0.01150 0.00000 0.00000 -0.00003 -0.00003 -0.01153 D80 3.11125 0.00000 0.00000 0.00001 0.00001 3.11126 D81 -3.13573 0.00000 0.00000 0.00001 0.00000 -3.13572 D82 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00030 D83 0.00784 0.00000 0.00000 -0.00001 -0.00001 0.00782 D84 -3.13997 0.00000 0.00000 0.00004 0.00004 -3.13993 D85 0.00728 0.00000 0.00000 0.00005 0.00005 0.00733 D86 3.13914 0.00000 0.00000 0.00004 0.00004 3.13917 D87 -3.11572 0.00000 0.00000 0.00001 0.00001 -3.11571 D88 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13838 0.00000 0.00000 -0.00005 -0.00005 3.13832 D90 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D91 0.00650 0.00000 0.00000 -0.00004 -0.00004 0.00646 D92 -3.13119 0.00000 0.00000 -0.00001 -0.00001 -3.13120 D93 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D94 0.00260 0.00000 0.00000 0.00002 0.00002 0.00262 D95 -0.00430 0.00000 0.00000 -0.00002 -0.00002 -0.00431 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D97 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D98 -3.13538 0.00000 0.00000 -0.00001 -0.00002 -3.13539 D99 3.13857 0.00000 0.00000 0.00002 0.00002 3.13860 D100 0.00322 0.00000 0.00000 -0.00003 -0.00003 0.00319 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02669 0.00000 0.00000 -0.00003 -0.00003 0.02666 D103 0.00159 0.00000 0.00000 -0.00002 -0.00002 0.00158 D104 3.13758 0.00000 0.00000 -0.00005 -0.00005 3.13753 D105 -0.02269 0.00000 0.00000 -0.00002 -0.00001 -0.02270 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13944 0.00000 0.00000 -0.00002 -0.00002 3.13942 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00020 D111 0.00349 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13616 0.00000 0.00000 0.00004 0.00004 -3.13612 D113 -3.14057 0.00000 0.00000 0.00002 0.00002 -3.14056 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00094 D116 3.13996 0.00000 0.00000 -0.00003 -0.00003 3.13993 D117 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D118 3.14119 0.00000 0.00000 0.00001 0.00002 3.14121 D119 -3.14025 0.00000 0.00000 0.00003 0.00003 -3.14022 D120 0.00031 0.00000 0.00000 0.00004 0.00004 0.00035 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00080 D123 -0.00870 0.00000 0.00000 0.00000 -0.00001 -0.00871 D124 -3.13976 0.00000 0.00000 -0.00002 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.440510D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992610 7.929348 6.676488 2 9 0 -2.010239 10.811986 2.836355 3 9 0 2.406609 9.473008 -0.004656 4 8 0 1.072760 8.393395 4.466281 5 7 0 1.119738 11.166019 5.085624 6 7 0 2.149021 10.902416 5.922122 7 7 0 2.709516 12.540013 4.466647 8 7 0 -0.511179 7.359011 6.486024 9 7 0 3.787753 4.282278 11.980600 10 6 0 3.073345 11.750899 5.512118 11 6 0 1.474324 12.137576 4.226538 12 6 0 -0.104065 10.395674 5.143567 13 6 0 -0.064847 9.168869 4.191196 14 6 0 -1.365221 8.318842 4.371046 15 6 0 -1.373234 7.103124 3.433094 16 6 0 -1.498776 7.859580 5.799537 17 6 0 -2.208949 7.238306 8.040523 18 6 0 -0.890733 7.009136 7.765431 19 6 0 2.996838 4.745366 11.269923 20 6 0 0.109826 6.431341 8.681854 21 6 0 -0.108092 6.401570 10.064623 22 6 0 0.832781 5.846457 10.916957 23 6 0 2.017093 5.317967 10.390687 24 6 0 2.250686 5.350390 9.011687 25 6 0 1.300421 5.904272 8.168117 26 6 0 0.060041 9.652926 2.749183 27 6 0 1.185041 9.327065 1.993812 28 6 0 1.308990 9.802114 0.698352 29 6 0 0.347620 10.602767 0.104267 30 6 0 -0.780388 10.934154 0.846549 31 6 0 -0.902624 10.458287 2.140684 32 1 0 4.042158 11.806849 5.987872 33 1 0 0.810290 12.515879 3.462714 34 1 0 0.910068 7.951420 5.318768 35 1 0 -2.220253 8.955988 4.134719 36 1 0 -2.757194 7.025234 8.945999 37 1 0 -1.010913 6.829800 10.485997 38 1 0 0.658557 5.828790 11.986602 39 1 0 3.169387 4.941431 8.607001 40 1 0 1.475309 5.925934 7.098972 41 1 0 1.959334 8.707879 2.426263 42 1 0 0.479428 10.957046 -0.910793 43 1 0 -1.564478 11.557379 0.433559 44 1 0 -0.943968 11.046267 4.897851 45 1 0 -0.211365 10.060622 6.175606 46 1 0 -0.493005 6.482729 3.614005 47 1 0 -2.268951 6.500550 3.600231 48 1 0 -1.365213 7.425055 2.389362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901151 0.000000 3 F 8.727665 5.419663 0.000000 4 O 4.650547 4.243951 4.788945 0.000000 5 N 5.469762 3.870569 5.516636 2.841344 0.000000 6 N 5.987034 5.179728 6.102151 3.094026 1.352271 7 N 7.658713 5.283940 5.430545 4.457961 2.190523 8 N 2.553244 5.243119 7.423705 2.767341 4.371992 9 N 9.349227 12.644011 13.133834 8.985403 10.101727 10 C 7.263320 5.821004 6.005673 4.045856 2.083401 11 C 6.607945 3.978942 5.086461 3.773277 1.344501 12 C 4.095889 3.021595 5.801637 2.419247 1.447233 13 C 4.035453 2.884437 4.879116 1.403987 2.488343 14 C 2.848713 2.997847 5.891143 2.440979 3.846045 15 C 3.718149 3.810187 5.632201 2.952145 5.045085 16 C 1.733624 4.214112 7.179404 2.945391 4.277713 17 C 1.718213 6.316173 9.540554 4.987891 5.936204 18 C 2.539778 6.325405 8.793031 4.081161 5.338823 19 C 8.192122 11.532552 12.239898 7.956113 9.110095 20 C 3.986305 7.606220 9.485906 4.748469 6.030752 21 C 4.704679 8.678582 10.823485 6.058318 6.999855 22 C 6.078950 9.901282 11.615096 6.939432 7.898388 23 C 6.761044 10.172099 11.201752 6.741559 7.946613 24 C 6.292561 9.280045 9.915378 5.595365 7.107359 25 C 4.975540 7.967045 8.986309 4.466672 6.100851 26 C 5.264325 2.374253 3.622483 2.358058 2.978484 27 C 6.429140 3.622800 2.346785 2.645269 3.597961 28 C 7.599285 4.075313 1.344358 4.029588 4.598284 29 C 7.842091 3.614910 2.351097 4.943107 5.072212 30 C 6.921775 2.342388 3.607832 4.795004 4.651236 31 C 5.597955 1.354943 4.065007 3.684335 3.641910 32 H 8.062081 6.895891 6.635678 4.773283 3.124940 33 H 6.769539 3.354246 4.881593 4.250989 2.133475 34 H 4.132165 4.782615 5.735304 0.973933 3.229855 35 H 2.848001 2.274771 6.229735 3.357139 4.116309 36 H 2.454287 7.226700 10.619355 6.050479 6.861428 37 H 4.432662 8.681791 11.345475 6.559231 7.246137 38 H 6.777955 10.755544 12.654101 7.956380 8.736257 39 H 7.115106 9.725857 9.761027 5.784243 7.439533 40 H 4.914719 7.361552 7.994409 3.630630 5.624810 41 H 6.572083 4.511424 2.587439 2.246461 3.717469 42 H 8.876308 4.501178 2.595666 5.986424 6.034127 43 H 7.360458 2.554945 4.506237 5.764431 5.385155 44 H 4.132272 2.332721 6.142970 3.360234 2.075688 45 H 3.539567 3.866664 6.737560 2.711165 2.044945 46 H 4.209457 4.652870 5.517630 2.613167 5.167186 47 H 3.468213 4.386219 6.609961 3.936996 5.954512 48 H 4.613262 3.476659 4.914476 3.345891 5.238284 6 7 8 9 10 6 N 0.000000 7 N 2.261479 0.000000 8 N 4.466584 6.426006 0.000000 9 N 9.122327 11.216608 7.624794 0.000000 10 C 1.320000 1.359442 5.752042 9.906157 0.000000 11 C 2.203597 1.321101 5.646431 11.277550 2.087846 12 C 2.437075 3.601757 3.345035 9.963177 3.473960 13 C 3.301894 4.374652 2.956524 9.969760 4.273168 14 C 4.629319 5.867786 2.474631 10.037545 5.725550 15 C 5.747710 6.877271 3.182609 10.375588 6.759898 16 C 4.751874 6.433722 1.302759 8.885383 6.010762 17 C 6.074968 8.066722 2.305094 7.760332 7.393170 18 C 5.272147 7.377966 1.379622 6.862335 6.578423 19 C 8.199210 10.350056 6.482516 1.159767 9.068388 20 C 5.636041 7.863984 2.463309 5.387703 6.864938 21 C 6.520161 8.772499 3.726331 4.831146 7.711171 22 C 7.227974 9.483267 4.871060 3.508540 8.312332 23 C 7.153430 9.366519 5.079805 2.595325 8.142403 24 C 6.354585 8.518134 4.247520 3.509685 7.340999 25 C 5.544913 7.727839 2.868379 4.832464 6.661879 26 C 3.999075 4.278396 4.421800 11.311885 4.595138 27 C 4.340808 4.331510 5.189448 11.487381 4.671096 28 C 5.404081 4.863909 6.540560 12.802421 5.484802 29 C 6.097726 5.325583 7.210153 13.886338 6.163816 30 C 5.860365 5.278572 6.682649 13.750726 6.106215 31 C 4.879453 4.774018 5.351703 12.528635 5.370823 32 H 2.099116 2.151184 6.384692 9.622717 1.080773 33 H 3.231740 2.148376 6.122088 12.215230 3.147485 34 H 3.256904 5.001931 1.932195 8.131647 4.376436 35 H 5.106266 6.103937 3.316610 10.931493 6.142551 36 H 6.946030 8.964503 3.347756 7.718092 8.253402 37 H 6.884791 9.092894 4.065659 5.634794 8.101719 38 H 8.046184 10.285751 5.828054 3.490502 9.100633 39 H 6.616878 8.665591 4.887720 3.492568 7.480400 40 H 5.157930 7.224849 2.524986 5.646176 6.245161 41 H 4.131949 4.405814 4.940096 10.687115 4.474762 42 H 7.034149 6.032905 8.284930 14.889109 6.972259 43 H 6.659082 5.958053 7.440972 14.659729 6.880306 44 H 3.261350 3.970536 4.038002 10.876860 4.124637 45 H 2.518789 4.195173 2.735863 9.114832 3.753209 46 H 5.642813 6.904624 3.002781 9.652295 6.638923 47 H 6.654779 7.874702 3.486333 10.575206 7.730563 48 H 6.076370 6.861583 4.185257 11.332341 6.940124 11 12 13 14 15 11 C 0.000000 12 C 2.523187 0.000000 13 C 3.344177 1.553577 0.000000 14 C 4.760948 2.549614 1.563926 0.000000 15 C 5.838137 3.921402 2.560058 1.535509 0.000000 16 C 5.441957 2.967708 2.521339 1.506435 2.487577 17 C 7.219129 4.774083 4.810568 3.917206 4.684559 18 C 6.664695 4.354499 4.256958 3.669104 4.360136 19 C 10.323376 8.892347 8.890988 8.910208 9.277523 20 C 7.367009 5.318005 5.262184 4.931683 5.495475 21 C 8.336008 6.337956 6.492839 6.137844 6.787484 22 C 9.206056 7.409798 7.555132 7.334362 7.902780 23 C 9.208605 7.603598 7.589309 7.528705 7.942872 24 C 8.340640 6.779536 6.571119 6.589540 6.879358 25 C 7.377016 5.594031 5.323293 5.230062 5.568314 26 C 3.218114 2.512305 1.526207 2.538028 3.003914 27 C 3.601073 3.567167 2.532932 3.629268 3.682692 28 C 4.234361 4.702018 3.806362 4.779140 4.685903 29 C 4.540729 5.063738 4.350768 5.133764 5.127370 30 C 4.237485 4.383119 3.849012 4.427636 4.660308 31 C 3.580598 3.107881 2.563020 3.125018 3.626144 32 H 3.131365 4.460429 5.201391 6.634762 7.614354 33 H 1.080500 2.855972 3.535397 4.813838 5.836658 34 H 4.362941 2.652083 1.924593 2.492011 3.080396 35 H 4.876560 2.751131 2.166630 1.092192 2.154721 36 H 8.143408 5.732142 5.869588 4.953909 5.684500 37 H 8.574947 6.486864 6.781652 6.303604 7.067491 38 H 10.034183 8.262273 8.511627 8.263942 8.883389 39 H 8.593380 7.242902 6.915983 7.064906 7.216483 40 H 6.843637 5.128022 4.619942 4.608276 4.789429 41 H 3.903722 3.806575 2.724850 3.871201 3.833400 42 H 5.364294 6.108263 5.433609 6.185521 6.095443 43 H 4.894654 5.066215 4.698267 5.102120 5.373470 44 H 2.736741 1.090451 2.190169 2.809595 4.228258 45 H 3.309706 1.090358 2.180499 2.760728 4.197393 46 H 6.018544 4.219239 2.780614 2.169144 1.091981 47 H 6.795619 4.715995 3.511017 2.171882 1.092401 48 H 5.800520 4.242725 2.824613 2.173919 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431532 0.000000 18 C 2.226592 1.365975 0.000000 19 C 7.735244 6.613924 5.702572 0.000000 20 C 3.596557 2.537561 1.474720 4.227937 0.000000 21 C 4.717071 3.034915 2.503587 3.719724 1.400151 22 C 5.973007 4.411716 3.775505 2.453595 2.420834 23 C 6.316629 5.202923 4.267022 1.435558 2.792379 24 C 5.538267 4.939203 3.764718 2.454064 2.420852 25 C 4.155587 3.756542 2.486772 3.720496 1.399729 26 C 3.866608 6.243155 5.749464 10.262160 6.751124 27 C 4.882615 7.241878 6.556922 10.503371 7.366900 28 C 6.138329 8.535601 7.910949 11.839664 8.748510 29 C 6.585617 8.991096 8.552259 12.884074 9.541087 30 C 5.873770 8.212998 7.955430 12.697057 9.080738 31 C 4.527238 6.847107 6.598073 11.453658 7.747791 32 H 6.805758 8.010075 7.107121 8.880163 7.184487 33 H 5.698565 7.610842 7.192432 11.230065 8.046843 34 H 2.458069 4.200565 3.180714 7.074577 3.776424 35 H 2.119966 4.266833 4.328963 9.790736 5.699083 36 H 3.489982 1.079750 2.208546 6.611150 2.939777 37 H 4.823004 2.753636 2.729118 4.584918 2.160962 38 H 6.859881 5.077486 4.648849 2.674882 3.403752 39 H 6.179740 5.875630 4.633381 2.675700 3.403872 40 H 3.777923 4.022760 2.686197 4.594086 2.150697 41 H 4.904805 7.145219 6.286122 9.746192 6.909105 42 H 7.650890 10.058949 9.630172 13.902955 10.613082 43 H 6.517036 8.771297 8.654294 13.588080 9.854641 44 H 3.357950 5.096777 4.952200 9.789515 6.060257 45 H 2.577487 3.928578 3.507228 8.030976 4.422231 46 H 2.771974 4.807226 4.203526 8.591304 5.103836 47 H 2.697606 4.501564 4.416677 9.467491 5.611262 48 H 3.440340 5.716851 5.412970 10.250492 6.539011 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788814 2.426230 1.399021 0.000000 25 C 2.414114 2.788934 2.407736 1.386145 0.000000 26 C 8.007199 9.044272 9.000806 7.907571 6.704908 27 C 8.681515 9.584427 9.341986 8.136345 7.060515 28 C 10.064733 10.967858 10.702820 9.477140 8.425594 29 C 10.819723 11.822526 11.684464 10.514335 9.381330 30 C 10.294133 11.397372 11.421823 10.345786 9.123313 31 C 8.937396 10.064969 10.149394 9.123851 7.869080 32 H 7.941127 8.373903 8.098843 7.351101 6.863745 33 H 9.045076 10.002372 10.062958 9.176604 8.129846 34 H 5.095274 5.981352 5.821078 4.711715 3.530153 35 H 6.793381 8.061573 8.386146 7.534881 6.162500 36 H 2.942452 4.261703 5.272164 5.280936 4.280876 37 H 1.084447 2.133518 3.385786 3.873019 3.401681 38 H 2.147052 1.083884 2.157198 3.407911 3.872791 39 H 3.872793 3.408034 2.156640 1.083988 2.147723 40 H 3.395361 3.872489 3.390951 2.142647 1.083572 41 H 8.242442 9.030435 8.656033 7.397664 6.423650 42 H 11.897785 12.889479 12.723486 11.533757 10.422628 43 H 11.020927 12.176335 12.284231 11.254620 9.999433 44 H 6.997673 8.150123 8.470689 7.718321 6.494000 45 H 5.340765 6.428829 6.725007 6.024229 4.850860 46 H 6.462601 7.449541 7.319883 6.159951 4.928583 47 H 6.816705 7.973899 8.116587 7.143797 5.827654 48 H 7.844584 8.946677 8.938737 7.825225 6.543118 26 27 28 29 30 26 C 0.000000 27 C 1.393699 0.000000 28 C 2.405835 1.385371 0.000000 29 C 2.824974 2.428800 1.384996 0.000000 30 C 2.442925 2.786011 2.380962 1.390397 0.000000 31 C 1.394849 2.378987 2.720684 2.393946 1.384259 32 H 5.566484 5.501360 6.282372 7.050974 7.102939 33 H 3.044422 3.530814 3.905755 3.892715 3.446220 34 H 3.196941 3.608787 4.993241 5.876819 5.635165 35 H 2.757748 4.039457 4.998011 5.054740 4.098587 36 H 7.296719 8.317004 9.605655 10.030695 9.208067 37 H 8.305135 9.120075 10.488785 11.129295 10.479400 38 H 10.015594 10.600517 11.984780 12.809270 12.338398 39 H 8.135123 8.179589 9.467526 10.597621 10.570622 40 H 5.900348 6.141222 7.484676 8.489425 8.322453 41 H 2.145857 1.081635 2.146153 3.402922 3.867540 42 H 3.907946 3.404623 2.147415 1.083160 2.162386 43 H 3.410004 3.868921 3.377557 2.162369 1.083406 44 H 2.750674 3.990211 4.925396 4.984309 4.056152 45 H 3.461250 4.469392 5.690222 6.121074 5.430073 46 H 3.332255 3.678466 4.771430 5.477191 5.249437 47 H 4.010730 4.743398 5.667706 5.991360 5.427285 48 H 2.669124 3.205915 3.957434 4.272389 3.877636 31 32 33 34 35 31 C 0.000000 32 H 6.408615 0.000000 33 H 2.985887 4.162225 0.000000 34 H 4.435139 5.012187 4.928405 0.000000 35 H 2.822982 7.125965 4.723199 3.494286 0.000000 36 H 7.844591 8.823012 8.540523 5.240557 5.211960 37 H 9.100654 8.398670 9.218177 5.625696 6.806020 38 H 10.991434 9.119796 10.834982 7.002058 8.928548 39 H 9.424979 7.399697 9.455225 4.997702 8.072557 40 H 7.126108 6.512174 7.555924 2.755216 5.623629 41 H 3.366940 5.160119 4.110401 3.168561 4.522093 42 H 3.386789 7.810685 4.654783 6.930128 6.062154 43 H 2.135493 7.896012 3.966615 6.556798 4.571200 44 H 2.819468 5.160240 2.701258 3.632176 2.565257 45 H 4.112977 4.601849 3.798928 2.537817 3.069375 46 H 4.259522 7.385743 6.174169 2.651770 3.061297 47 H 4.434052 8.584156 6.759055 3.894169 2.513409 48 H 3.078364 7.835116 5.639272 3.746383 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336512 0.000000 38 H 4.726955 2.457838 0.000000 39 H 6.291384 4.956962 4.302717 0.000000 40 H 4.747005 4.297699 4.956354 2.472508 0.000000 41 H 8.220943 8.792546 10.068826 7.338384 5.459644 42 H 11.094649 12.212375 13.880702 11.576351 9.511057 43 H 9.717230 11.122408 13.085542 11.531930 9.240196 44 H 5.986986 7.000747 8.946538 8.242967 6.075825 45 H 4.834242 5.445820 7.241052 6.599036 4.559947 46 H 5.818164 6.900215 8.476680 6.381122 4.040950 47 H 5.393599 7.007485 8.908018 7.554741 5.156632 48 H 6.714683 8.126214 9.937340 8.086409 5.700557 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950532 2.518975 0.000000 44 H 4.472803 5.981167 4.536097 0.000000 45 H 4.538659 7.176199 6.086239 1.772248 0.000000 46 H 3.517953 6.437308 6.084026 4.762091 4.409358 47 H 4.912117 6.911098 6.007963 4.909475 4.851838 48 H 3.563651 5.173846 4.576131 4.425284 4.755336 46 47 48 46 H 0.000000 47 H 1.776089 0.000000 48 H 1.774395 1.771343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320431 0.0729793 0.0655362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5088493693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4663948897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000202 -0.000005 0.000032 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1364 732. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 A.U. after 5 cycles NFock= 5 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 -0.000013128 0.000005099 0.000000450 2 9 0.000003091 0.000002529 -0.000001468 3 9 0.000003900 -0.000002879 -0.000003376 4 8 -0.000002354 -0.000002320 0.000005627 5 7 -0.000002566 0.000002222 -0.000003106 6 7 0.000004383 0.000009874 -0.000007822 7 7 0.000001692 0.000003001 0.000002958 8 7 -0.000000391 -0.000007567 -0.000001698 9 7 -0.000005204 0.000003331 -0.000010256 10 6 0.000007148 -0.000011738 0.000007231 11 6 -0.000009071 -0.000007846 -0.000000564 12 6 0.000002416 -0.000000838 0.000005530 13 6 -0.000001852 -0.000001136 -0.000003106 14 6 -0.000011901 0.000001949 -0.000000197 15 6 -0.000005158 -0.000000234 0.000004579 16 6 0.000024296 -0.000003344 0.000012651 17 6 0.000002056 -0.000000952 -0.000012773 18 6 0.000004358 0.000011766 -0.000005867 19 6 0.000010485 -0.000016401 0.000017214 20 6 -0.000005570 0.000001398 0.000000241 21 6 -0.000004420 -0.000003346 -0.000004605 22 6 -0.000000455 0.000001694 0.000009749 23 6 -0.000004710 0.000003406 -0.000001389 24 6 0.000006066 -0.000005275 -0.000012624 25 6 0.000004221 0.000001552 -0.000005033 26 6 -0.000001900 0.000006753 -0.000004784 27 6 0.000002437 0.000002411 -0.000007830 28 6 -0.000002147 -0.000000521 0.000012176 29 6 -0.000003700 0.000002310 0.000000278 30 6 -0.000001872 0.000003717 -0.000003106 31 6 -0.000003154 -0.000000188 0.000004744 32 1 0.000004476 -0.000001759 -0.000001008 33 1 0.000003320 -0.000003851 0.000003564 34 1 -0.000002038 0.000001457 0.000003329 35 1 0.000002919 0.000003108 -0.000000156 36 1 -0.000003063 0.000000770 0.000005171 37 1 0.000003876 -0.000001375 -0.000001622 38 1 0.000002643 -0.000001012 -0.000003534 39 1 -0.000003692 -0.000000622 0.000000553 40 1 -0.000003684 -0.000002406 0.000001025 41 1 -0.000002907 -0.000000206 -0.000002686 42 1 -0.000001437 0.000000982 -0.000001418 43 1 0.000000797 0.000002273 0.000001794 44 1 0.000002346 -0.000005809 -0.000002323 45 1 0.000000656 0.000005391 0.000000840 46 1 0.000001796 -0.000003269 0.000001395 47 1 0.000000151 0.000003464 -0.000001848 48 1 -0.000003154 0.000004438 0.000003103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024296 RMS 0.000005524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015166 RMS 0.000003445 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 7.40D-09 DEPred=-1.44D-10 R=-5.14D+01 Trust test=-5.14D+01 RLast= 7.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00006 0.00166 0.00202 0.00309 0.00583 Eigenvalues --- 0.00589 0.00719 0.00771 0.01196 0.01360 Eigenvalues --- 0.01378 0.01569 0.01654 0.01742 0.01853 Eigenvalues --- 0.01940 0.01987 0.02042 0.02089 0.02136 Eigenvalues --- 0.02171 0.02179 0.02216 0.02223 0.02271 Eigenvalues --- 0.02320 0.02380 0.02521 0.02567 0.02689 Eigenvalues --- 0.02884 0.03245 0.03407 0.03850 0.04262 Eigenvalues --- 0.04429 0.04727 0.04928 0.05190 0.05332 Eigenvalues --- 0.05487 0.05630 0.06185 0.06304 0.06763 Eigenvalues --- 0.07688 0.07979 0.08179 0.08636 0.10686 Eigenvalues --- 0.11498 0.12172 0.12358 0.13272 0.13500 Eigenvalues --- 0.13967 0.14208 0.14465 0.14742 0.14923 Eigenvalues --- 0.15515 0.15842 0.15895 0.15983 0.16051 Eigenvalues --- 0.16821 0.17114 0.17589 0.17894 0.19539 Eigenvalues --- 0.20270 0.20467 0.21433 0.21829 0.21958 Eigenvalues --- 0.22152 0.22270 0.22653 0.22943 0.24020 Eigenvalues --- 0.24087 0.24260 0.24937 0.26121 0.26619 Eigenvalues --- 0.27396 0.27844 0.28763 0.29610 0.30668 Eigenvalues --- 0.31343 0.31952 0.32836 0.33185 0.33959 Eigenvalues --- 0.34187 0.34493 0.34734 0.34788 0.35109 Eigenvalues --- 0.35208 0.35388 0.35557 0.35569 0.35609 Eigenvalues --- 0.35675 0.35987 0.36392 0.36448 0.36718 Eigenvalues --- 0.37056 0.37395 0.38244 0.39164 0.39708 Eigenvalues --- 0.40693 0.41278 0.41897 0.42648 0.44054 Eigenvalues --- 0.44393 0.44872 0.45666 0.46173 0.46291 Eigenvalues --- 0.47415 0.47742 0.48692 0.48918 0.49398 Eigenvalues --- 0.49733 0.50774 0.51755 0.52855 0.57083 Eigenvalues --- 0.60079 0.66095 1.17999 Eigenvalue 1 is 6.20D-05 Eigenvector: D63 D67 D64 D68 D16 1 0.25143 0.24736 0.24639 0.24232 -0.24209 D73 D15 D14 D75 D65 1 -0.23610 -0.23117 -0.22969 -0.22491 0.21793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-5.50814853D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01392 0.95359 0.03218 0.00259 -0.00227 Iteration 1 RMS(Cart)= 0.00009868 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 3.27607 0.00000 0.00003 0.00000 0.00003 3.27610 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54047 0.00001 0.00002 0.00000 0.00002 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54074 -0.00001 -0.00002 0.00000 -0.00002 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49444 -0.00001 -0.00001 0.00000 -0.00001 2.49442 R11 2.56897 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49652 0.00001 0.00001 0.00000 0.00001 2.49653 R13 2.46186 0.00000 -0.00002 0.00000 -0.00002 2.46184 R14 2.60711 -0.00001 -0.00001 0.00000 -0.00001 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 -0.00001 0.00000 -0.00001 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 -0.00001 -0.00001 0.00000 -0.00001 2.95538 R22 2.88411 0.00001 0.00003 0.00000 0.00003 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84675 -0.00001 -0.00001 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06354 0.00001 0.00001 0.00000 0.00001 2.06356 R27 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04043 0.00001 0.00001 0.00000 0.00002 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71281 0.00001 0.00003 0.00000 0.00003 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64589 R34 2.64511 0.00000 0.00001 0.00000 0.00001 2.64512 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 -0.00001 0.00000 -0.00001 2.04823 R39 2.64377 0.00001 0.00003 0.00000 0.00003 2.64379 R40 2.61943 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61797 -0.00001 -0.00002 0.00000 -0.00002 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61726 0.00000 0.00001 0.00000 0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61587 0.00000 0.00001 0.00000 0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56318 -0.00001 -0.00003 0.00000 -0.00003 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00002 0.00000 0.00001 2.11195 A5 2.25652 0.00000 -0.00002 0.00000 -0.00001 2.25651 A6 1.78805 0.00001 0.00001 0.00000 0.00002 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95795 -0.00001 -0.00002 0.00000 -0.00002 1.95793 A9 2.00930 -0.00001 -0.00002 0.00000 -0.00002 2.00928 A10 2.12263 0.00001 0.00002 0.00000 0.00002 2.12265 A11 2.15123 0.00000 0.00000 0.00000 -0.00001 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00002 0.00000 -0.00001 2.14433 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00001 0.00000 0.00001 1.90152 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93098 -0.00001 -0.00007 -0.00001 -0.00007 1.93091 A19 1.91778 0.00001 0.00007 0.00000 0.00007 1.91785 A20 1.89739 0.00000 -0.00001 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91401 A22 1.92942 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86921 0.00001 0.00003 0.00000 0.00003 1.86924 A24 1.91528 0.00000 -0.00002 0.00000 -0.00003 1.91526 A25 1.90796 0.00000 -0.00002 0.00000 -0.00002 1.90794 A26 1.92738 0.00000 0.00002 0.00000 0.00002 1.92741 A27 1.94380 0.00001 0.00001 0.00000 0.00002 1.94382 A28 1.92673 -0.00001 -0.00003 0.00000 -0.00002 1.92671 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91495 0.00000 -0.00001 0.00000 -0.00001 1.91494 A31 1.90246 0.00000 0.00002 0.00000 0.00001 1.90247 A32 1.88980 0.00000 0.00003 0.00000 0.00003 1.88983 A33 1.92241 0.00000 0.00001 0.00000 0.00002 1.92242 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92869 -0.00001 -0.00004 0.00000 -0.00004 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89635 0.00000 0.00002 0.00000 0.00002 1.89638 A38 1.89104 0.00000 -0.00001 0.00000 -0.00002 1.89102 A39 1.98464 0.00001 0.00003 0.00000 0.00003 1.98467 A40 2.14576 -0.00002 -0.00009 0.00000 -0.00009 2.14567 A41 2.15270 0.00000 0.00005 0.00000 0.00006 2.15276 A42 1.92596 0.00001 0.00002 0.00000 0.00002 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24692 0.00000 -0.00002 0.00000 -0.00001 2.24691 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11349 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09042 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10637 0.00000 0.00001 0.00000 0.00001 2.10639 A52 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08813 A55 2.09953 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 -0.00001 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00001 0.00000 0.00000 2.09806 A60 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09527 0.00000 -0.00001 0.00000 -0.00001 2.09526 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08506 0.00000 -0.00002 0.00000 -0.00001 2.08505 A65 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09901 0.00000 0.00000 0.00000 -0.00001 2.09900 A67 2.13985 0.00000 0.00001 0.00000 0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 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-3.13999 D85 0.00733 0.00000 -0.00005 -0.00001 -0.00006 0.00727 D86 3.13917 0.00000 -0.00004 0.00000 -0.00004 3.13913 D87 -3.11571 0.00000 -0.00001 0.00000 -0.00001 -3.11572 D88 0.01613 0.00000 0.00001 0.00000 0.00000 0.01613 D89 3.13832 0.00000 0.00005 0.00000 0.00005 3.13837 D90 0.00066 0.00000 0.00003 0.00000 0.00003 0.00069 D91 0.00646 0.00000 0.00004 0.00000 0.00004 0.00650 D92 -3.13120 0.00000 0.00001 0.00000 0.00001 -3.13119 D93 3.14121 0.00000 -0.00001 0.00000 0.00000 3.14121 D94 0.00262 0.00000 -0.00002 0.00001 -0.00002 0.00260 D95 -0.00431 0.00000 0.00002 0.00000 0.00002 -0.00430 D96 3.14027 0.00000 0.00000 0.00000 0.00001 3.14028 D97 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00003 D98 -3.13539 0.00000 0.00002 0.00001 0.00002 -3.13537 D99 3.13860 0.00000 -0.00002 0.00000 -0.00003 3.13857 D100 0.00319 0.00000 0.00003 0.00001 0.00003 0.00323 D101 -3.10930 0.00000 0.00000 0.00001 0.00001 -3.10929 D102 0.02666 0.00000 0.00003 0.00000 0.00003 0.02669 D103 0.00158 0.00000 0.00002 0.00000 0.00002 0.00160 D104 3.13753 0.00000 0.00005 0.00000 0.00004 3.13758 D105 -0.02270 0.00000 0.00002 -0.00001 0.00001 -0.02270 D106 3.10819 0.00000 0.00000 -0.00001 -0.00001 3.10818 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13942 0.00000 0.00002 0.00000 0.00002 3.13944 D110 -0.00020 0.00000 -0.00001 0.00000 -0.00002 -0.00022 D111 0.00351 0.00000 -0.00001 0.00001 -0.00001 0.00350 D112 -3.13612 0.00000 -0.00004 0.00000 -0.00004 -3.13616 D113 -3.14056 0.00000 -0.00002 0.00000 -0.00002 -3.14058 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13993 0.00000 0.00003 0.00000 0.00003 3.13996 D117 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D118 3.14121 0.00000 -0.00002 0.00000 -0.00002 3.14119 D119 -3.14022 0.00000 -0.00003 0.00000 -0.00003 -3.14025 D120 0.00035 0.00000 -0.00003 0.00000 -0.00003 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00080 0.00000 0.00001 0.00000 0.00002 0.00082 D123 -0.00871 0.00000 0.00000 0.00000 0.00001 -0.00870 D124 -3.13978 0.00000 0.00002 0.00000 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000524 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-7.669129D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992571 7.929249 6.676431 2 9 0 -2.010218 10.812052 2.836335 3 9 0 2.406618 9.473004 -0.004668 4 8 0 1.072762 8.393412 4.466311 5 7 0 1.119682 11.166053 5.085618 6 7 0 2.149015 10.902410 5.922041 7 7 0 2.709439 12.540052 4.466608 8 7 0 -0.511090 7.358968 6.486019 9 7 0 3.787758 4.282295 11.980715 10 6 0 3.073333 11.750879 5.512021 11 6 0 1.474229 12.137623 4.226548 12 6 0 -0.104104 10.395689 5.143550 13 6 0 -0.064842 9.168874 4.191190 14 6 0 -1.365207 8.318844 4.371060 15 6 0 -1.373266 7.103141 3.433099 16 6 0 -1.498677 7.859551 5.799546 17 6 0 -2.208917 7.238178 8.040451 18 6 0 -0.890676 7.009085 7.765408 19 6 0 2.996809 4.745338 11.270054 20 6 0 0.109859 6.431289 8.681859 21 6 0 -0.108047 6.401627 10.064627 22 6 0 0.832819 5.846564 10.917013 23 6 0 2.017088 5.317951 10.390770 24 6 0 2.250665 5.350230 9.011749 25 6 0 1.300428 5.904117 8.168149 26 6 0 0.060048 9.652959 2.749172 27 6 0 1.185042 9.327084 1.993791 28 6 0 1.309007 9.802149 0.698350 29 6 0 0.347650 10.602827 0.104265 30 6 0 -0.780352 10.934228 0.846546 31 6 0 -0.902606 10.458339 2.140677 32 1 0 4.042182 11.806800 5.987710 33 1 0 0.810158 12.515934 3.462770 34 1 0 0.910088 7.951523 5.318851 35 1 0 -2.220233 8.956012 4.134778 36 1 0 -2.757176 7.025074 8.945921 37 1 0 -1.010837 6.829943 10.485970 38 1 0 0.658622 5.829018 11.986659 39 1 0 3.169329 4.941169 8.607096 40 1 0 1.475276 5.925657 7.098996 41 1 0 1.959305 8.707852 2.426222 42 1 0 0.479456 10.957101 -0.910800 43 1 0 -1.564424 11.557482 0.433567 44 1 0 -0.944007 11.046232 4.897728 45 1 0 -0.211464 10.060719 6.175609 46 1 0 -0.493096 6.482659 3.614037 47 1 0 -2.269045 6.500645 3.600157 48 1 0 -1.365178 7.425125 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901215 0.000000 3 F 8.727629 5.419667 0.000000 4 O 4.650485 4.243984 4.788982 0.000000 5 N 5.469754 3.870512 5.516669 2.841351 0.000000 6 N 5.987044 5.179668 6.102085 3.093952 1.352271 7 N 7.658704 5.283837 5.430542 4.457952 2.190520 8 N 2.553277 5.243221 7.423691 2.767288 4.372006 9 N 9.349255 12.644126 13.133941 8.985474 10.101837 10 C 7.263326 5.820926 6.005587 4.045785 2.083409 11 C 6.607923 3.978844 5.086524 3.773298 1.344491 12 C 4.095887 3.021568 5.801657 2.419252 1.447227 13 C 4.035429 2.884467 4.879123 1.403986 2.488337 14 C 2.848655 2.997916 5.891159 2.440968 3.846019 15 C 3.718037 3.810230 5.632231 2.952182 5.045082 16 C 1.733639 4.214208 7.179377 2.945305 4.277668 17 C 1.718209 6.316239 9.540522 4.987831 5.936228 18 C 2.539791 6.325480 8.793016 4.081114 5.338838 19 C 8.192151 11.532690 12.240037 7.956212 9.110237 20 C 3.986313 7.606310 9.485931 4.748468 6.030810 21 C 4.704676 8.678612 10.823475 6.058272 6.999828 22 C 6.078957 9.901327 11.615121 6.939421 7.898380 23 C 6.761056 10.172208 11.201845 6.741619 7.946714 24 C 6.292581 9.280213 9.915511 5.595482 7.107561 25 C 4.975562 7.967210 8.986409 4.466769 6.101035 26 C 5.264316 2.374256 3.622487 2.358096 2.978466 27 C 6.429114 3.622802 2.346781 2.645318 3.597982 28 C 7.599262 4.075308 1.344366 4.029626 4.598282 29 C 7.842096 3.614903 2.351110 4.943152 5.072193 30 C 6.921804 2.342383 3.607842 4.795047 4.651194 31 C 5.597974 1.354938 4.065016 3.684369 3.641866 32 H 8.062102 6.895813 6.635531 4.773189 3.124954 33 H 6.769494 3.354125 4.881725 4.251029 2.133453 34 H 4.132102 4.782645 5.735361 0.973937 3.229787 35 H 2.847938 2.274850 6.229771 3.357119 4.116237 36 H 2.454287 7.226768 10.619330 6.050428 6.861462 37 H 4.432643 8.681754 11.345407 6.559124 7.246016 38 H 6.777957 10.755545 12.654092 7.956335 8.736182 39 H 7.115131 9.726081 9.761237 5.784434 7.439827 40 H 4.914733 7.361779 7.994568 3.630821 5.625112 41 H 6.572030 4.511426 2.587426 2.246508 3.717541 42 H 8.876313 4.501171 2.595683 5.986471 6.034119 43 H 7.360505 2.554936 4.506249 5.764471 5.385093 44 H 4.132309 2.332592 6.142901 3.360198 2.075686 45 H 3.539568 3.866622 6.737624 2.711245 2.044943 46 H 4.209306 4.652969 5.517747 2.613285 5.167280 47 H 3.468121 4.386188 6.609956 3.937063 5.954502 48 H 4.613167 3.476653 4.914443 3.345856 5.238200 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466566 6.425999 0.000000 9 N 9.122441 11.216735 7.624808 0.000000 10 C 1.319993 1.359449 5.752012 9.906268 0.000000 11 C 2.203585 1.321106 5.646437 11.277664 2.087857 12 C 2.437079 3.601745 3.345076 9.963282 3.473962 13 C 3.301841 4.374624 2.956541 9.969849 4.273112 14 C 4.629266 5.867748 2.474657 10.037610 5.725494 15 C 5.747672 6.877254 3.182627 10.375697 6.759854 16 C 4.751804 6.433665 1.302749 8.885382 6.010688 17 C 6.075016 8.066749 2.305095 7.760350 7.393212 18 C 5.272163 7.377975 1.379616 6.862356 6.578429 19 C 8.199361 10.350219 6.482546 1.159762 9.068539 20 C 5.636104 7.864041 2.463307 5.387724 6.864990 21 C 6.520153 8.772475 3.726309 4.831175 7.711154 22 C 7.227980 9.483260 4.871054 3.508570 8.312327 23 C 7.153539 9.366632 5.079815 2.595338 8.142506 24 C 6.354788 8.518352 4.247545 3.509686 7.341198 25 C 5.545091 7.728024 2.868406 4.832471 6.662044 26 C 3.999002 4.278337 4.421835 11.311996 4.595051 27 C 4.340743 4.331487 5.189456 11.487501 4.671014 28 C 5.403993 4.863855 6.540566 12.802529 5.484689 29 C 6.097638 5.325497 7.210190 13.886452 6.163700 30 C 5.860278 5.278462 6.682712 13.750839 6.106100 31 C 4.879375 4.773924 5.351764 12.528742 5.370727 32 H 2.099123 2.151190 6.384655 9.622838 1.080776 33 H 3.231720 2.148381 6.122094 12.215331 3.147491 34 H 3.256764 5.001858 1.932136 8.131707 4.376305 35 H 5.106183 6.103861 3.316633 10.931528 6.142469 36 H 6.946098 8.964547 3.347761 7.718094 8.253468 37 H 6.884699 9.092773 4.065614 5.634828 8.101618 38 H 8.046127 10.285670 5.828037 3.490541 9.100561 39 H 6.617171 8.665920 4.887761 3.492546 7.480699 40 H 5.158218 7.225154 2.525029 5.646184 6.245437 41 H 4.131928 4.405864 4.940071 10.687242 4.474732 42 H 7.034070 6.032833 8.284967 14.889226 6.972152 43 H 6.658987 5.957916 7.441049 14.659838 6.880181 44 H 3.261393 3.970521 4.038068 10.877000 4.124671 45 H 2.518849 4.195170 2.735980 9.115000 3.753249 46 H 5.642856 6.904717 3.002752 9.652389 6.638968 47 H 6.654768 7.874673 3.486449 10.575429 7.730536 48 H 6.076242 6.861475 4.185242 11.332419 6.939984 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344168 1.553579 0.000000 14 C 4.760919 2.549589 1.563922 0.000000 15 C 5.838133 3.921389 2.560064 1.535503 0.000000 16 C 5.441910 2.967686 2.521312 1.506431 2.487559 17 C 7.219140 4.774112 4.810556 3.917156 4.684467 18 C 6.664699 4.354529 4.256962 3.669094 4.360120 19 C 10.323522 8.892478 8.891102 8.910288 9.277642 20 C 7.367058 5.318070 5.262224 4.931700 5.495500 21 C 8.335971 6.337945 6.492826 6.137823 6.787493 22 C 9.206039 7.409807 7.555146 7.334370 7.902833 23 C 9.208705 7.603696 7.589390 7.528757 7.942958 24 C 8.340846 6.779716 6.571256 6.589628 6.879456 25 C 7.377196 5.594205 5.323420 5.230143 5.568392 26 C 3.218090 2.512299 1.526222 2.538057 3.003950 27 C 3.601106 3.567184 2.532944 3.629287 3.682726 28 C 4.234373 4.702019 3.806367 4.779165 4.685946 29 C 4.540704 5.063732 4.350785 5.133809 5.127426 30 C 4.237418 4.383102 3.849035 4.427695 4.660368 31 C 3.580530 3.107858 2.563039 3.125067 3.626186 32 H 3.131377 4.460440 5.201326 6.634700 7.614298 33 H 1.080494 2.855930 3.535397 4.813810 5.836656 34 H 4.362890 2.652030 1.924591 2.492027 3.080506 35 H 4.876487 2.751054 2.166611 1.092191 2.154723 36 H 8.143428 5.732177 5.869583 4.953864 5.684408 37 H 8.574811 6.486767 6.781574 6.303532 7.067458 38 H 10.034094 8.262226 8.511602 8.263925 8.883431 39 H 8.593691 7.243155 6.916182 7.065034 7.216615 40 H 6.843938 5.128294 4.620147 4.608397 4.789516 41 H 3.903819 3.806616 2.724854 3.871189 3.833397 42 H 5.364285 6.108264 5.433629 6.185566 6.095494 43 H 4.894556 5.066187 4.698290 5.102188 5.373536 44 H 2.736693 1.090446 2.190114 2.809525 4.228163 45 H 3.309672 1.090356 2.180551 2.760732 4.197428 46 H 6.018650 4.219305 2.780694 2.169156 1.091988 47 H 6.795586 4.715973 3.511022 2.171881 1.092397 48 H 5.800434 4.242639 2.824541 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613937 5.702598 0.000000 20 C 3.596533 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034924 2.503581 3.719741 1.400147 22 C 5.972978 4.411729 3.775513 2.453608 2.420845 23 C 6.316619 5.202921 4.267030 1.435576 2.792386 24 C 5.538277 4.939194 3.764729 2.454091 2.420861 25 C 4.155598 3.756531 2.486783 3.720523 1.399737 26 C 3.866616 6.243156 5.749485 10.262297 6.751179 27 C 4.882598 7.241863 6.556927 10.503521 7.366946 28 C 6.138320 8.535583 7.910950 11.839803 8.748547 29 C 6.585644 8.991104 8.552284 12.884218 9.541142 30 C 5.873826 8.213029 7.955475 12.697197 9.080807 31 C 4.527286 6.847132 6.598113 11.453791 7.747856 32 H 6.805681 8.010137 7.107135 8.880327 7.184548 33 H 5.698521 7.610826 7.192421 11.230195 8.046876 34 H 2.457982 4.200495 3.180658 7.074662 3.776414 35 H 2.119981 4.266774 4.328940 9.790784 5.699079 36 H 3.489964 1.079758 2.208549 6.611137 2.939761 37 H 4.822929 2.753654 2.729099 4.584931 2.160949 38 H 6.859838 5.077506 4.648853 2.674884 3.403759 39 H 6.179771 5.875616 4.633395 2.675716 3.403880 40 H 3.777951 4.022726 2.686196 4.594120 2.150693 41 H 4.904750 7.145179 6.286105 9.746348 6.909138 42 H 7.650919 10.058958 9.630197 13.903103 10.613137 43 H 6.517112 8.771342 8.654349 13.588216 9.854715 44 H 3.357955 5.096859 4.952271 9.789680 6.060361 45 H 2.577495 3.928637 3.507316 8.031168 4.422364 46 H 2.771908 4.807077 4.203460 8.591409 5.103823 47 H 2.697667 4.501531 4.416756 9.467716 5.611390 48 H 3.440311 5.716763 5.412935 10.250583 6.539011 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414114 2.788947 2.407745 1.386147 0.000000 26 C 8.007203 9.044305 9.000907 7.907728 6.705049 27 C 8.681519 9.584465 9.342093 8.136501 7.060645 28 C 10.064727 10.967884 10.702916 9.477284 8.425712 29 C 10.819730 11.822561 11.684568 10.514491 9.381465 30 C 10.294148 11.397410 11.421929 10.345948 9.123460 31 C 8.937406 10.065001 10.149494 9.124008 7.869225 32 H 7.941131 8.373915 8.098957 7.351302 6.863906 33 H 9.045019 10.002337 10.063043 9.176794 8.130011 34 H 5.095210 5.981325 5.821127 4.711833 3.530260 35 H 6.793329 8.061545 8.386168 7.534948 6.162564 36 H 2.942461 4.261708 5.272140 5.280900 4.280844 37 H 1.084442 2.133518 3.385781 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407921 3.872799 39 H 3.872793 3.408040 2.156644 1.083982 2.147727 40 H 3.395353 3.872500 3.390965 2.142654 1.083569 41 H 8.242442 9.030475 8.656142 7.397816 6.423766 42 H 11.897794 12.889516 12.723593 11.533914 10.422761 43 H 11.020944 12.176371 12.284335 11.254781 9.999584 44 H 6.997716 8.150180 8.470820 7.718519 6.494188 45 H 5.340797 6.428884 6.725168 6.024490 4.851121 46 H 6.462580 7.449572 7.319951 6.160025 4.928628 47 H 6.816824 7.974069 8.116781 7.143988 5.827824 48 H 7.844569 8.946702 8.938795 7.825293 6.543166 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390394 0.000000 31 C 1.394849 2.378988 2.720684 2.393948 1.384266 32 H 5.566378 5.501240 6.282213 7.050819 7.102802 33 H 3.044424 3.530893 3.905829 3.892743 3.446179 34 H 3.196984 3.608849 4.993294 5.876875 5.635213 35 H 2.757775 4.039482 4.998052 5.054806 4.098666 36 H 7.296727 8.316997 9.605645 10.030710 9.208104 37 H 8.305074 9.120016 10.488717 11.129238 10.479349 38 H 10.015587 10.600519 11.984769 12.809264 12.338393 39 H 8.135347 8.179820 9.467745 10.597848 10.570850 40 H 5.900562 6.141422 7.484859 8.489625 8.322666 41 H 2.145858 1.081632 2.146139 3.402918 3.867538 42 H 3.907951 3.404623 2.147425 1.083162 2.162384 43 H 3.410006 3.868920 3.377560 2.162367 1.083405 44 H 2.750569 3.990135 4.925301 4.984203 4.056033 45 H 3.461280 4.469457 5.690259 6.121087 5.430061 46 H 3.332381 3.678599 4.771564 5.477329 5.249570 47 H 4.010727 4.743404 5.667704 5.991348 5.427268 48 H 2.669075 3.205864 3.957412 4.272394 3.877651 31 32 33 34 35 31 C 0.000000 32 H 6.408505 0.000000 33 H 2.985832 4.162232 0.000000 34 H 4.435174 5.012040 4.928374 0.000000 35 H 2.823042 7.125882 4.723125 3.494272 0.000000 36 H 7.844621 8.823105 8.540512 5.240493 5.211902 37 H 9.100598 8.398598 9.218017 5.625567 6.805912 38 H 10.991424 9.119745 10.834874 7.001995 8.928490 39 H 9.425200 7.399997 9.455519 4.997895 8.072668 40 H 7.126321 6.512435 7.556208 2.755447 5.623738 41 H 3.366938 5.160045 4.110531 3.168627 4.522089 42 H 3.386794 7.810535 4.654830 6.930187 6.062222 43 H 2.135497 7.895866 3.966528 6.556840 4.571291 44 H 2.819338 5.160292 2.701153 3.632111 2.565125 45 H 4.112961 4.601914 3.798853 2.537837 3.069287 46 H 4.259638 7.385767 6.174282 2.651957 3.061315 47 H 4.434025 8.584130 6.758999 3.894335 2.513370 48 H 3.078346 7.834958 5.639200 3.746425 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726978 2.457848 0.000000 39 H 6.291337 4.956956 4.302716 0.000000 40 H 4.746946 4.297683 4.956360 2.472528 0.000000 41 H 8.220913 8.792487 10.068834 7.338615 5.459827 42 H 11.094664 12.212320 13.880698 11.576580 9.511253 43 H 9.717281 11.122360 13.085533 11.532155 9.240410 44 H 5.987082 7.000714 8.946546 8.243223 6.076084 45 H 4.834296 5.445743 7.241039 6.599370 4.560315 46 H 5.818012 6.900154 8.476703 6.381237 4.041000 47 H 5.393560 7.007563 8.908184 7.554953 5.156785 48 H 6.714600 8.126160 9.937353 8.086514 5.700615 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950529 2.518973 0.000000 44 H 4.472761 5.981070 4.535971 0.000000 45 H 4.538765 7.176215 6.086201 1.772239 0.000000 46 H 3.518047 6.437440 6.084157 4.762077 4.409476 47 H 4.912111 6.911078 6.007944 4.909356 4.851878 48 H 3.563556 5.173853 4.576167 4.425108 4.755302 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774413 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729780 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5051103025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4626559050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000199 -0.000004 -0.000023 Rot= 1.000000 -0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1365 733. 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 3658 3519. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000365 0.000002194 0.000001377 2 9 -0.000000007 0.000001753 0.000001704 3 9 -0.000001390 -0.000000113 -0.000000390 4 8 -0.000000657 -0.000000923 0.000000244 5 7 0.000001060 -0.000000177 -0.000000572 6 7 0.000001055 -0.000000996 -0.000000135 7 7 0.000001524 -0.000001414 0.000000234 8 7 0.000000162 0.000000457 0.000000033 9 7 -0.000000122 -0.000003303 -0.000001918 10 6 0.000002559 -0.000000875 0.000000021 11 6 0.000001150 -0.000000582 0.000000367 12 6 0.000001380 0.000000312 0.000000567 13 6 -0.000000818 0.000000669 0.000000521 14 6 -0.000000092 0.000001358 0.000000431 15 6 -0.000001457 0.000001133 0.000000351 16 6 -0.000000018 0.000000459 0.000000163 17 6 -0.000000247 0.000000451 0.000000233 18 6 0.000000267 0.000000715 -0.000000064 19 6 -0.000000047 -0.000001928 -0.000001247 20 6 0.000000383 -0.000000834 -0.000000653 21 6 0.000000506 -0.000000514 0.000000747 22 6 -0.000000309 -0.000000927 -0.000000512 23 6 0.000000464 -0.000002380 -0.000001325 24 6 -0.000000433 -0.000001709 -0.000001004 25 6 -0.000001144 -0.000000887 -0.000001277 26 6 -0.000000197 0.000000327 0.000000283 27 6 -0.000000897 0.000000417 0.000000238 28 6 -0.000000477 0.000000125 -0.000000459 29 6 -0.000000591 0.000000757 -0.000000035 30 6 -0.000000565 0.000001458 0.000000960 31 6 0.000000520 0.000001138 0.000000448 32 1 0.000002037 -0.000002407 -0.000000791 33 1 0.000001320 -0.000000136 0.000000272 34 1 -0.000000627 0.000000160 -0.000001019 35 1 -0.000000141 0.000001825 0.000000892 36 1 0.000000534 0.000001026 0.000000752 37 1 0.000000786 -0.000000138 0.000000050 38 1 0.000000721 -0.000001415 -0.000000621 39 1 -0.000000797 -0.000001987 -0.000001615 40 1 -0.000000963 -0.000000685 -0.000000740 41 1 -0.000000920 -0.000000238 -0.000000728 42 1 -0.000000673 0.000001010 0.000000428 43 1 -0.000000053 0.000001983 0.000001290 44 1 0.000001661 0.000000713 0.000001228 45 1 0.000000683 0.000000040 0.000000387 46 1 -0.000001701 0.000000920 -0.000000097 47 1 -0.000001596 0.000001713 0.000000553 48 1 -0.000001469 0.000001458 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001187 RMS 0.000000226 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= -7.53D-09 DEPred=-7.67D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 7.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00075 0.00177 0.00232 0.00297 Eigenvalues --- 0.00506 0.00668 0.00768 0.00816 0.01215 Eigenvalues --- 0.01408 0.01448 0.01584 0.01750 0.01824 Eigenvalues --- 0.01903 0.01976 0.02027 0.02045 0.02084 Eigenvalues --- 0.02132 0.02153 0.02193 0.02205 0.02236 Eigenvalues --- 0.02286 0.02324 0.02379 0.02499 0.02630 Eigenvalues --- 0.02747 0.02817 0.03232 0.03730 0.04316 Eigenvalues --- 0.04342 0.04537 0.04942 0.05192 0.05219 Eigenvalues --- 0.05371 0.05554 0.05586 0.06041 0.06707 Eigenvalues --- 0.06995 0.07880 0.07992 0.08553 0.10519 Eigenvalues --- 0.11351 0.11775 0.11982 0.12717 0.13396 Eigenvalues --- 0.13689 0.14264 0.14400 0.14548 0.14983 Eigenvalues --- 0.15571 0.15631 0.15807 0.15934 0.16065 Eigenvalues --- 0.16269 0.16960 0.17420 0.18102 0.18814 Eigenvalues --- 0.18929 0.19858 0.20312 0.21110 0.21656 Eigenvalues --- 0.21879 0.22103 0.22513 0.22748 0.23386 Eigenvalues --- 0.23877 0.24276 0.24877 0.25327 0.25732 Eigenvalues --- 0.26234 0.27488 0.28329 0.29032 0.30062 Eigenvalues --- 0.30702 0.31550 0.31971 0.32697 0.33867 Eigenvalues --- 0.33954 0.34110 0.34494 0.34788 0.35134 Eigenvalues --- 0.35289 0.35351 0.35498 0.35537 0.35594 Eigenvalues --- 0.35895 0.35916 0.35991 0.36211 0.36658 Eigenvalues --- 0.36737 0.37683 0.38089 0.38346 0.39075 Eigenvalues --- 0.40224 0.41022 0.41881 0.42881 0.43642 Eigenvalues --- 0.44595 0.45226 0.45459 0.46279 0.46740 Eigenvalues --- 0.47126 0.47535 0.48422 0.49092 0.49586 Eigenvalues --- 0.50091 0.50574 0.51980 0.52581 0.57684 Eigenvalues --- 0.59866 0.65110 1.20979 Eigenvalue 1 is 9.06D-07 Eigenvector: D76 D75 D74 D73 D63 1 0.38091 0.37662 0.30815 0.30386 0.18952 D65 D36 D67 D30 D48 1 0.18652 0.16880 0.16792 0.15803 -0.15680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-2.86689141D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.26347 0.01016 -0.30001 0.01164 0.01474 Iteration 1 RMS(Cart)= 0.00085319 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00010 0.00010 3.27621 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00000 -0.00003 -0.00003 2.56043 R4 2.54048 0.00000 0.00000 -0.00004 -0.00004 2.54044 R5 2.65315 0.00000 0.00000 -0.00006 -0.00006 2.65309 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 0.00010 0.00010 2.54082 R9 2.73486 0.00000 0.00000 -0.00001 0.00000 2.73486 R10 2.49442 0.00000 0.00000 -0.00006 -0.00006 2.49437 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 -0.00003 -0.00003 2.46181 R14 2.60710 0.00000 0.00000 -0.00004 -0.00004 2.60706 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 0.00005 0.00005 2.04189 R18 2.93584 0.00000 0.00000 0.00003 0.00003 2.93586 R19 2.06064 0.00000 0.00000 -0.00002 -0.00002 2.06062 R20 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06047 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90167 R24 2.84674 0.00000 0.00000 0.00006 0.00006 2.84681 R25 2.06394 0.00000 0.00000 -0.00003 -0.00003 2.06392 R26 2.06356 0.00000 0.00000 0.00006 0.00006 2.06361 R27 2.06433 0.00000 0.00000 -0.00003 -0.00003 2.06430 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00004 0.00004 2.04049 R31 2.78682 0.00000 0.00000 -0.00003 -0.00003 2.78678 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00010 0.00010 3.13198 D122 0.00082 0.00000 0.00000 0.00006 0.00006 0.00088 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 -0.00003 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004830 0.000006 NO RMS Displacement 0.000853 0.000004 NO Predicted change in Energy=-9.427105D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992684 7.928994 6.676438 2 9 0 -2.010241 10.811789 2.836486 3 9 0 2.406714 9.473338 -0.004603 4 8 0 1.072668 8.392911 4.466113 5 7 0 1.120118 11.165832 5.085271 6 7 0 2.149824 10.902209 5.921231 7 7 0 2.709594 12.539899 4.465564 8 7 0 -0.511039 7.359045 6.486241 9 7 0 3.787710 4.282514 11.980944 10 6 0 3.073928 11.750648 5.510760 11 6 0 1.474303 12.137427 4.225999 12 6 0 -0.103633 10.395455 5.143689 13 6 0 -0.064712 9.168716 4.191194 14 6 0 -1.365265 8.319028 4.371252 15 6 0 -1.373831 7.103435 3.433163 16 6 0 -1.498595 7.859621 5.799749 17 6 0 -2.209097 7.237753 8.040413 18 6 0 -0.890796 7.008883 7.765481 19 6 0 2.996711 4.745613 11.270371 20 6 0 0.109704 6.431240 8.682036 21 6 0 -0.108881 6.400375 10.064678 22 6 0 0.831962 5.845408 10.917132 23 6 0 2.016951 5.318158 10.391085 24 6 0 2.251243 5.351689 9.012192 25 6 0 1.300987 5.905413 8.168529 26 6 0 0.060097 9.652864 2.749201 27 6 0 1.185126 9.327166 1.993809 28 6 0 1.309098 9.802362 0.698421 29 6 0 0.347659 10.603040 0.104411 30 6 0 -0.780344 10.934344 0.846745 31 6 0 -0.902596 10.458275 2.140811 32 1 0 4.042979 11.806615 5.986020 33 1 0 0.809867 12.515780 3.462519 34 1 0 0.909859 7.951131 5.318676 35 1 0 -2.220186 8.956398 4.135199 36 1 0 -2.757427 7.024603 8.945856 37 1 0 -1.012181 6.827675 10.485937 38 1 0 0.657242 5.826967 11.986683 39 1 0 3.170464 4.943725 8.607681 40 1 0 1.476419 5.927907 7.099496 41 1 0 1.959497 8.708056 2.426207 42 1 0 0.479435 10.957444 -0.910628 43 1 0 -1.564450 11.557592 0.433818 44 1 0 -0.943662 11.045964 4.898253 45 1 0 -0.210517 10.060344 6.175748 46 1 0 -0.493727 6.482731 3.613845 47 1 0 -2.269682 6.501115 3.600362 48 1 0 -1.365976 7.425515 2.389483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901116 0.000000 3 F 8.727817 5.419661 0.000000 4 O 4.650574 4.243935 4.788977 0.000000 5 N 5.470290 3.870598 5.516038 2.841601 0.000000 6 N 5.987965 5.179766 6.101080 3.094222 1.352265 7 N 7.659268 5.283664 5.429358 4.458367 2.190555 8 N 2.553346 5.243068 7.423918 2.767295 4.372072 9 N 9.349242 12.643923 13.134121 8.985516 10.101802 10 C 7.264132 5.820823 6.004210 4.046075 2.083368 11 C 6.608293 3.978707 5.085740 3.773641 1.344542 12 C 4.096262 3.021866 5.801469 2.419292 1.447225 13 C 4.035637 2.884443 4.879083 1.403953 2.488306 14 C 2.848596 2.997559 5.891380 2.440896 3.845938 15 C 3.717669 3.809585 5.632690 2.952133 5.045028 16 C 1.733694 4.214026 7.179556 2.945230 4.277753 17 C 1.718211 6.316180 9.540746 4.987985 5.936863 18 C 2.539793 6.325366 8.793254 4.081244 5.339244 19 C 8.192129 11.532497 12.240283 7.956297 9.110230 20 C 3.986289 7.606171 9.486216 4.748627 6.031088 21 C 4.704590 8.678854 10.824127 6.058893 7.001037 22 C 6.078876 9.901511 11.615766 6.939983 7.899402 23 C 6.761028 10.172031 11.202131 6.741741 7.946777 24 C 6.292616 9.279671 9.915379 5.595079 7.106646 25 C 4.975622 7.966646 8.986256 4.466280 6.100098 26 C 5.264445 2.374242 3.622468 2.358085 2.978244 27 C 6.429307 3.622787 2.346762 2.645329 3.597506 28 C 7.599442 4.075326 1.344343 4.029634 4.597740 29 C 7.842190 3.614900 2.351131 4.943152 5.071724 30 C 6.921841 2.342377 3.607862 4.795034 4.650854 31 C 5.598003 1.354922 4.065025 3.684348 3.641682 32 H 8.063074 6.895703 6.633936 4.773493 3.124911 33 H 6.769584 3.353880 4.881322 4.251390 2.133528 34 H 4.132051 4.782428 5.735415 0.973931 3.230014 35 H 2.847842 2.274469 6.230039 3.357068 4.116050 36 H 2.454287 7.226719 10.619574 6.050619 6.862161 37 H 4.432558 8.682361 11.346356 6.560094 7.248000 38 H 6.777844 10.755930 12.654944 7.957111 8.737690 39 H 7.115190 9.725255 9.760745 5.783617 7.438139 40 H 4.914896 7.360867 7.993982 3.629596 5.623158 41 H 6.572328 4.511413 2.587372 2.246552 3.716966 42 H 8.876412 4.501174 2.595738 5.986493 6.033631 43 H 7.360494 2.554949 4.506270 5.764460 5.384830 44 H 4.132304 2.333091 6.142976 3.360211 2.075700 45 H 3.540310 3.867085 6.737299 2.711042 2.044953 46 H 4.209030 4.652402 5.518102 2.613186 5.167303 47 H 3.467537 4.385513 6.610488 3.936968 5.954434 48 H 4.612771 3.475880 4.915120 3.345928 5.238120 6 7 8 9 10 6 N 0.000000 7 N 2.261490 0.000000 8 N 4.466927 6.426263 0.000000 9 N 9.122672 11.217293 7.624699 0.000000 10 C 1.319963 1.359446 5.752366 9.906855 0.000000 11 C 2.203612 1.321105 5.646522 11.277885 2.087824 12 C 2.437096 3.601769 3.344878 9.962864 3.473929 13 C 3.301847 4.374577 2.956578 9.969770 4.273018 14 C 4.629374 5.867633 2.474762 10.037629 5.725463 15 C 5.747809 6.877162 3.182928 10.376110 6.759849 16 C 4.752164 6.433810 1.302734 8.885262 6.010955 17 C 6.076130 8.067578 2.305117 7.760343 7.394303 18 C 5.273008 7.378645 1.379596 6.862334 6.579295 19 C 8.199646 10.350784 6.482456 1.159764 9.069156 20 C 5.636816 7.864718 2.463262 5.387722 6.865837 21 C 6.521994 8.774260 3.726391 4.831235 7.713226 22 C 7.229593 9.484959 4.871093 3.508672 8.314272 23 C 7.153941 9.367235 5.079740 2.595342 8.143199 24 C 6.353944 8.517762 4.247365 3.509609 7.340539 25 C 5.544262 7.727388 2.868201 4.832401 6.661368 26 C 3.998699 4.277933 4.421908 11.311977 4.594571 27 C 4.340051 4.330730 5.189645 11.487593 4.670094 28 C 5.403168 4.862804 6.540761 12.802638 5.483525 29 C 6.096941 5.324454 7.210313 13.886505 6.162642 30 C 5.859806 5.277625 6.682753 13.750794 6.105309 31 C 4.879131 4.773421 5.351757 12.528655 5.370244 32 H 2.099091 2.151141 6.385152 9.623739 1.080770 33 H 3.231774 2.148405 6.122059 12.215473 3.147490 34 H 3.257215 5.002364 1.932025 8.131825 4.376805 35 H 5.106181 6.103553 3.316643 10.931410 6.142284 36 H 6.947323 8.965480 3.347808 7.718136 8.254700 37 H 6.887426 9.095384 4.065841 5.634877 8.104587 38 H 8.048328 10.287995 5.828122 3.490730 9.103183 39 H 6.615305 8.664375 4.887509 3.492434 7.478933 40 H 5.156109 7.223348 2.524723 5.646053 6.243430 41 H 4.131068 4.405070 4.940369 10.687412 4.473677 42 H 7.033317 6.031684 8.285118 14.889325 6.970997 43 H 6.658608 5.957127 7.441055 14.659757 6.879474 44 H 3.261411 3.970559 4.037603 10.876334 4.124654 45 H 2.518873 4.195231 2.735642 9.114244 3.753253 46 H 5.643064 6.904779 3.003145 9.652979 6.639080 47 H 6.654930 7.874559 3.486713 10.575838 7.730549 48 H 6.076306 6.861290 4.185542 11.332919 6.939877 11 12 13 14 15 11 C 0.000000 12 C 2.523193 0.000000 13 C 3.344103 1.553592 0.000000 14 C 4.760716 2.549495 1.563915 0.000000 15 C 5.837940 3.921314 2.560038 1.535497 0.000000 16 C 5.441916 2.967624 2.521349 1.506465 2.487591 17 C 7.219695 4.774418 4.810768 3.917135 4.684278 18 C 6.665103 4.354571 4.257091 3.669113 4.360188 19 C 10.323751 8.892080 8.891057 8.910330 9.278081 20 C 7.367427 5.317933 5.262305 4.931748 5.495761 21 C 8.337291 6.338519 6.493341 6.137983 6.787590 22 C 9.207246 7.410190 7.555570 7.334518 7.903034 23 C 9.208973 7.603353 7.589384 7.528810 7.943380 24 C 8.340116 6.778668 6.570796 6.589579 6.880068 25 C 7.376421 5.593129 5.322919 5.230081 5.568985 26 C 3.217758 2.512334 1.526211 2.538075 3.003921 27 C 3.600536 3.567055 2.532924 3.629473 3.683067 28 C 4.233631 4.701912 3.806353 4.779350 4.686271 29 C 4.539951 5.063702 4.350762 5.133883 5.127510 30 C 4.236767 4.383157 3.849014 4.427658 4.660220 31 C 3.580112 3.107984 2.563022 3.124949 3.625906 32 H 3.131327 4.460413 5.201253 6.634745 7.614382 33 H 1.080522 2.855975 3.535349 4.813494 5.836341 34 H 4.363212 2.651888 1.924452 2.491816 3.080420 35 H 4.876110 2.750952 2.166630 1.092177 2.154679 36 H 8.144051 5.732516 5.869816 4.953852 5.684218 37 H 8.576882 6.487999 6.782474 6.303822 7.067421 38 H 10.035822 8.262964 8.512235 8.264121 8.883542 39 H 8.592174 7.241569 6.915365 7.064902 7.217382 40 H 6.842159 5.126474 4.619107 4.608247 4.790385 41 H 3.903236 3.806380 2.724850 3.871509 3.834038 42 H 5.363493 6.108237 5.433621 6.185662 6.095613 43 H 4.893962 5.066304 4.698279 5.102093 5.373260 44 H 2.736745 1.090435 2.190101 2.809209 4.227892 45 H 3.309745 1.090353 2.180530 2.760766 4.197426 46 H 6.018593 4.219242 2.780629 2.169154 1.092017 47 H 6.795356 4.715879 3.510993 2.171877 1.092379 48 H 5.800180 4.242606 2.824571 2.173885 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.226494 1.365975 0.000000 19 C 7.735149 6.613912 5.702575 0.000000 20 C 3.596453 2.537515 1.474701 4.227958 0.000000 21 C 4.717025 3.034759 2.503593 3.719762 1.400154 22 C 5.972952 4.411596 3.775510 2.453664 2.420849 23 C 6.316523 5.202882 4.267005 1.435578 2.792380 24 C 5.538122 4.939254 3.764703 2.454063 2.420873 25 C 4.155443 3.756625 2.486766 3.720490 1.399763 26 C 3.866663 6.243310 5.749600 10.262317 6.751285 27 C 4.882748 7.242086 6.557140 10.503669 7.367177 28 C 6.138480 8.535793 7.911156 11.839969 8.748778 29 C 6.585733 8.991234 8.552411 12.884316 9.541288 30 C 5.873845 8.213097 7.955523 12.697185 9.080854 31 C 4.527256 6.847190 6.598133 11.453732 7.747863 32 H 6.806064 8.011459 7.108223 8.881260 7.185667 33 H 5.698374 7.611099 7.192611 11.230332 8.047063 34 H 2.457734 4.200553 3.180730 7.074812 3.776573 35 H 2.119986 4.266680 4.328861 9.790680 5.698994 36 H 3.489971 1.079780 2.208584 6.611147 2.939748 37 H 4.823056 2.753427 2.729184 4.584925 2.160982 38 H 6.859844 5.077329 4.648859 2.674984 3.403768 39 H 6.179567 5.875716 4.633359 2.675698 3.403892 40 H 3.777773 4.022941 2.686216 4.594052 2.150741 41 H 4.905001 7.145507 6.286430 9.746590 6.909488 42 H 7.651031 10.059097 9.630344 13.903247 10.613313 43 H 6.517096 8.771366 8.654354 13.588162 9.854713 44 H 3.357593 5.096760 4.951951 9.789017 6.059891 45 H 2.577539 3.929163 3.507342 8.030434 4.422038 46 H 2.771959 4.806980 4.203639 8.592039 5.104247 47 H 2.697669 4.501151 4.416716 9.468143 5.611575 48 H 3.440342 5.716566 5.413016 10.251102 6.539300 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407674 1.399613 0.000000 24 C 2.788845 2.426297 1.399058 0.000000 25 C 2.414145 2.788979 2.407743 1.386133 0.000000 26 C 8.007711 9.044755 9.000963 7.907356 6.704648 27 C 8.682136 9.585043 9.342286 8.136259 7.060381 28 C 10.065334 10.968464 10.703124 9.477073 8.425484 29 C 10.820247 11.823051 11.684698 10.514223 9.381179 30 C 10.294562 11.397784 11.421944 10.345582 9.123080 31 C 8.937796 10.065339 10.149461 9.123585 7.868781 32 H 7.943602 8.376304 8.099966 7.350789 6.863384 33 H 9.046037 10.003280 10.063192 9.176091 8.129249 34 H 5.095803 5.981876 5.821299 4.711525 3.529816 35 H 6.793349 8.061544 8.386073 7.534764 6.162379 36 H 2.942145 4.261472 5.272126 5.281081 4.281068 37 H 1.084433 2.133458 3.385746 3.873035 3.401719 38 H 2.147055 1.083884 2.157227 3.407980 3.872836 39 H 3.872825 3.408107 2.156693 1.083988 2.147707 40 H 3.395395 3.872529 3.390948 2.142612 1.083566 41 H 8.243168 9.031162 8.656442 7.397669 6.423605 42 H 11.898333 12.890039 12.723765 11.533696 10.422526 43 H 11.021299 12.176687 12.284304 11.254388 9.999180 44 H 6.997879 8.150186 8.470194 7.717298 6.492951 45 H 5.341300 6.429088 6.724508 6.023049 4.849667 46 H 6.462827 7.449942 7.320567 6.160865 4.929446 47 H 6.816641 7.974038 8.117175 7.144778 5.828610 48 H 7.844732 8.946982 8.939283 7.825938 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393696 0.000000 28 C 2.405837 1.385356 0.000000 29 C 2.824967 2.428792 1.385027 0.000000 30 C 2.442922 2.786010 2.380999 1.390401 0.000000 31 C 1.394849 2.378992 2.720717 2.393955 1.384266 32 H 5.565878 5.500249 6.280911 7.049632 7.101933 33 H 3.044219 3.530607 3.905395 3.892184 3.445574 34 H 3.196904 3.608876 4.993316 5.876840 5.635114 35 H 2.757852 4.039700 4.998295 5.054949 4.098700 36 H 7.296898 8.317239 9.605871 10.030848 9.208177 37 H 8.305935 9.120956 10.489641 11.130077 10.480099 38 H 10.016244 10.601301 11.985555 12.809961 12.338969 39 H 8.134627 8.179206 9.467176 10.597248 10.570171 40 H 5.899690 6.140671 7.484193 8.488944 8.321915 41 H 2.145858 1.081626 2.146105 3.402899 3.867530 42 H 3.907956 3.404638 2.147463 1.083177 2.162392 43 H 3.410006 3.868921 3.377593 2.162370 1.083407 44 H 2.750760 3.990213 4.925450 4.984436 4.056334 45 H 3.461285 4.469226 5.690070 6.121046 5.430179 46 H 3.332277 3.678841 4.771774 5.477317 5.249366 47 H 4.010719 4.743762 5.668082 5.991488 5.427158 48 H 2.669113 3.206393 3.957918 4.272559 3.877483 31 32 33 34 35 31 C 0.000000 32 H 6.407992 0.000000 33 H 2.985425 4.162210 0.000000 34 H 4.435041 5.012639 4.928625 0.000000 35 H 2.822989 7.125764 4.722597 3.494047 0.000000 36 H 7.844689 8.824612 8.540819 5.240598 5.211802 37 H 9.101340 8.402008 9.219696 5.626453 6.806071 38 H 10.991965 9.122902 10.836277 7.002728 8.928535 39 H 9.424462 7.398219 9.454160 4.997237 8.072407 40 H 7.125483 6.510473 7.554599 2.754223 5.623496 41 H 3.366941 5.158898 4.110274 3.168762 4.522398 42 H 3.386807 7.809206 4.654247 6.930181 6.062385 43 H 2.135503 7.895076 3.965922 6.556722 4.571260 44 H 2.819671 5.160273 2.701213 3.631844 2.564772 45 H 4.113154 4.601922 3.798942 2.537439 3.069415 46 H 4.259337 7.385976 6.174134 2.651923 3.061290 47 H 4.433772 8.584252 6.758611 3.894179 2.513347 48 H 3.078018 7.834916 5.638838 3.746448 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.335918 0.000000 38 H 4.726619 2.457769 0.000000 39 H 6.291606 4.956978 4.302796 0.000000 40 H 4.747340 4.297755 4.956394 2.472453 0.000000 41 H 8.221265 8.793517 10.069719 7.338068 5.459141 42 H 11.094809 12.213173 13.881428 11.576038 9.510641 43 H 9.717303 11.123049 13.086049 11.531465 9.239670 44 H 5.987001 7.001491 8.946880 8.241554 6.074271 45 H 4.834871 5.447068 7.241647 6.597358 4.558081 46 H 5.817929 6.900248 8.476978 6.382259 4.042161 47 H 5.393166 7.007074 8.907960 7.556051 5.158079 48 H 6.714380 8.126202 9.937556 8.087309 5.701427 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950523 2.518964 0.000000 44 H 4.472712 5.981315 4.536333 0.000000 45 H 4.538359 7.176179 6.086431 1.772270 0.000000 46 H 3.518645 6.437465 6.083850 4.761852 4.409407 47 H 4.912757 6.911261 6.007687 4.909022 4.851895 48 H 3.564412 5.174050 4.575814 4.424921 4.755335 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774464 1.771279 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320599 0.0729790 0.0655304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5118847420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694288196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000140 -0.000264 0.000302 Rot= 1.000000 0.000010 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3666 3665. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543452 A.U. after 7 cycles NFock= 7 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 0.000029226 -0.000004728 -0.000003557 2 9 -0.000004837 0.000012617 0.000008030 3 9 0.000010201 -0.000000731 -0.000009003 4 8 0.000009411 -0.000000986 0.000009862 5 7 0.000000281 0.000038851 -0.000034317 6 7 -0.000014283 -0.000017346 -0.000005774 7 7 -0.000012551 -0.000023330 -0.000011009 8 7 -0.000016458 0.000006409 -0.000019221 9 7 -0.000002430 0.000001988 -0.000001594 10 6 0.000043216 0.000029965 0.000017565 11 6 -0.000025160 -0.000008842 0.000021528 12 6 0.000026837 -0.000012417 -0.000016461 13 6 -0.000040105 0.000006576 -0.000000314 14 6 0.000009412 -0.000011467 0.000009020 15 6 0.000018453 -0.000013078 0.000008260 16 6 -0.000042185 0.000011457 -0.000032307 17 6 -0.000013518 0.000006097 0.000007251 18 6 0.000003511 0.000003624 0.000038127 19 6 -0.000003090 -0.000006941 0.000000212 20 6 0.000022276 -0.000016253 -0.000005720 21 6 0.000003662 0.000000316 -0.000006939 22 6 0.000029699 -0.000004581 -0.000005503 23 6 0.000001065 -0.000002017 -0.000007632 24 6 -0.000004712 -0.000003548 0.000020021 25 6 -0.000017619 0.000007637 0.000008617 26 6 -0.000005348 0.000011461 0.000006224 27 6 0.000007045 0.000003522 0.000000245 28 6 -0.000035340 0.000013793 -0.000002558 29 6 0.000013654 0.000001713 0.000000865 30 6 0.000001625 -0.000006907 -0.000006090 31 6 0.000008489 -0.000007079 -0.000007072 32 1 0.000006676 -0.000005712 0.000002645 33 1 0.000013466 -0.000009482 0.000014430 34 1 0.000019738 -0.000009472 0.000007895 35 1 -0.000003137 0.000006391 0.000003620 36 1 0.000009577 -0.000001298 -0.000014979 37 1 -0.000006204 0.000000660 -0.000003619 38 1 0.000002199 -0.000005311 -0.000004763 39 1 -0.000003703 -0.000002529 0.000004912 40 1 -0.000006539 -0.000000992 -0.000001580 41 1 -0.000001577 -0.000008682 0.000002393 42 1 -0.000000974 -0.000003210 0.000009580 43 1 0.000000904 0.000001792 0.000002162 44 1 -0.000004153 0.000008403 0.000000119 45 1 -0.000003181 0.000004474 0.000001528 46 1 -0.000016975 0.000010723 -0.000008626 47 1 -0.000011131 -0.000005198 0.000005475 48 1 0.000004589 0.000003670 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043216 RMS 0.000013572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041651 RMS 0.000008714 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 5.57D-08 DEPred=-9.43D-10 R=-5.91D+01 Trust test=-5.91D+01 RLast= 2.88D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00004 0.00075 0.00180 0.00286 0.00402 Eigenvalues --- 0.00500 0.00658 0.00703 0.00883 0.01177 Eigenvalues --- 0.01391 0.01533 0.01595 0.01643 0.01804 Eigenvalues --- 0.01842 0.01942 0.02014 0.02032 0.02077 Eigenvalues --- 0.02133 0.02151 0.02179 0.02212 0.02224 Eigenvalues --- 0.02257 0.02298 0.02373 0.02436 0.02513 Eigenvalues --- 0.02806 0.03064 0.03249 0.03909 0.04120 Eigenvalues --- 0.04365 0.04452 0.04678 0.05145 0.05181 Eigenvalues --- 0.05260 0.05508 0.05611 0.06025 0.06817 Eigenvalues --- 0.07368 0.07934 0.08066 0.08699 0.10517 Eigenvalues --- 0.10802 0.11591 0.11990 0.13274 0.13354 Eigenvalues --- 0.13734 0.14332 0.14384 0.14548 0.15027 Eigenvalues --- 0.15317 0.15637 0.15754 0.15950 0.16053 Eigenvalues --- 0.16227 0.16957 0.17062 0.17845 0.18827 Eigenvalues --- 0.19067 0.19880 0.20818 0.21474 0.21863 Eigenvalues --- 0.21987 0.22323 0.22520 0.22662 0.23483 Eigenvalues --- 0.23945 0.24247 0.24871 0.25201 0.26273 Eigenvalues --- 0.26472 0.28080 0.28426 0.29062 0.30110 Eigenvalues --- 0.30930 0.31559 0.32149 0.33097 0.33865 Eigenvalues --- 0.34314 0.34382 0.34606 0.34882 0.35160 Eigenvalues --- 0.35291 0.35345 0.35462 0.35547 0.35587 Eigenvalues --- 0.35870 0.36015 0.36045 0.36542 0.36680 Eigenvalues --- 0.36755 0.37614 0.37714 0.38817 0.38949 Eigenvalues --- 0.40306 0.41382 0.42114 0.42621 0.43633 Eigenvalues --- 0.44655 0.45201 0.45617 0.46216 0.47074 Eigenvalues --- 0.47379 0.48014 0.48540 0.49092 0.49738 Eigenvalues --- 0.50006 0.50345 0.51800 0.52552 0.57700 Eigenvalues --- 0.59871 0.65365 1.21754 Eigenvalue 1 is 4.40D-05 Eigenvector: D31 D30 D34 D33 D37 1 0.24797 0.24427 0.22367 0.21996 0.21833 D36 D18 D32 D19 D66 1 0.21463 0.20133 0.19777 0.19641 -0.19159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-3.42954523D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00927 0.57207 0.00180 0.37144 0.04543 Iteration 1 RMS(Cart)= 0.00085034 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27621 -0.00002 -0.00010 0.00000 -0.00011 3.27610 R2 3.24695 0.00001 0.00000 0.00000 0.00000 3.24694 R3 2.56043 0.00001 0.00003 0.00001 0.00004 2.56047 R4 2.54044 0.00001 0.00004 0.00000 0.00004 2.54048 R5 2.65309 0.00003 0.00006 -0.00001 0.00006 2.65314 R6 1.84046 0.00001 0.00001 0.00001 0.00002 1.84048 R7 2.55541 0.00001 0.00001 0.00000 0.00001 2.55542 R8 2.54082 -0.00004 -0.00010 -0.00001 -0.00010 2.54071 R9 2.73486 0.00001 0.00000 0.00000 0.00000 2.73486 R10 2.49437 0.00002 0.00006 0.00000 0.00006 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46181 0.00000 0.00003 0.00001 0.00004 2.46185 R14 2.60706 0.00002 0.00004 0.00000 0.00004 2.60709 R15 2.19164 0.00000 -0.00001 0.00000 0.00000 2.19163 R16 2.04236 0.00001 0.00001 0.00000 0.00001 2.04237 R17 2.04189 -0.00002 -0.00005 0.00000 -0.00006 2.04183 R18 2.93586 0.00000 -0.00002 0.00000 -0.00003 2.93584 R19 2.06062 0.00001 0.00002 0.00000 0.00002 2.06065 R20 2.06047 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95537 0.00001 0.00001 -0.00001 0.00000 2.95537 R22 2.88412 0.00000 0.00002 0.00000 0.00002 2.88414 R23 2.90167 0.00001 0.00001 0.00000 0.00001 2.90168 R24 2.84681 -0.00002 -0.00006 0.00000 -0.00006 2.84674 R25 2.06392 0.00000 0.00002 0.00000 0.00003 2.06394 R26 2.06361 -0.00002 -0.00006 0.00000 -0.00006 2.06356 R27 2.06430 0.00001 0.00003 0.00000 0.00003 2.06433 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04049 -0.00002 -0.00004 0.00000 -0.00004 2.04045 R31 2.78678 0.00002 0.00003 0.00000 0.00004 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64591 -0.00001 -0.00001 0.00000 -0.00001 2.64589 R34 2.64517 -0.00002 -0.00005 -0.00001 -0.00006 2.64511 R35 2.61838 0.00001 0.00002 0.00000 0.00002 2.61840 R36 2.04928 0.00000 0.00002 0.00000 0.00002 2.04930 R37 2.64489 -0.00002 -0.00004 0.00000 -0.00004 2.64484 R38 2.04824 0.00000 -0.00001 0.00000 -0.00001 2.04824 R39 2.64384 -0.00002 -0.00004 0.00000 -0.00004 2.64379 R40 2.61941 0.00001 0.00003 0.00000 0.00003 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63370 0.00000 0.00001 0.00000 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61794 0.00001 0.00001 0.00000 0.00001 2.61795 R46 2.04398 0.00001 0.00001 0.00000 0.00001 2.04399 R47 2.61732 -0.00002 -0.00005 0.00000 -0.00005 2.61727 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00001 2.62747 R49 2.04691 -0.00001 -0.00003 0.00000 -0.00003 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56310 0.00001 0.00005 0.00000 0.00005 1.56315 A2 1.86152 0.00004 0.00015 -0.00001 0.00015 1.86166 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11199 -0.00001 -0.00003 0.00001 -0.00003 2.11196 A5 2.25648 0.00001 0.00002 0.00000 0.00002 2.25651 A6 1.78806 0.00001 0.00001 0.00000 0.00002 1.78807 A7 1.78559 0.00002 0.00003 0.00000 0.00003 1.78562 A8 1.95788 0.00002 0.00005 0.00000 0.00005 1.95793 A9 2.00935 -0.00003 -0.00007 -0.00001 -0.00008 2.00928 A10 2.12265 0.00001 0.00000 0.00001 0.00001 2.12266 A11 2.15116 0.00002 0.00007 0.00000 0.00007 2.15123 A12 1.92898 0.00001 0.00001 0.00000 0.00001 1.92899 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95454 0.00002 0.00005 0.00000 0.00005 1.95459 A16 1.90156 -0.00001 -0.00003 0.00000 -0.00003 1.90153 A17 1.85949 -0.00001 -0.00002 0.00000 -0.00002 1.85947 A18 1.93088 0.00000 0.00002 -0.00001 0.00002 1.93090 A19 1.91781 0.00000 0.00004 0.00000 0.00004 1.91785 A20 1.89745 0.00000 -0.00007 0.00000 -0.00007 1.89738 A21 1.91407 -0.00001 -0.00006 0.00001 -0.00006 1.91401 A22 1.92936 0.00000 0.00005 0.00000 0.00005 1.92941 A23 1.86926 0.00000 -0.00003 0.00001 -0.00002 1.86924 A24 1.91514 0.00001 0.00011 -0.00001 0.00010 1.91525 A25 1.90798 -0.00001 -0.00003 0.00000 -0.00003 1.90794 A26 1.92744 0.00000 -0.00004 -0.00001 -0.00004 1.92740 A27 1.94380 0.00000 0.00002 0.00000 0.00002 1.94382 A28 1.92673 0.00000 -0.00002 0.00001 -0.00001 1.92671 A29 1.88494 0.00000 -0.00005 -0.00001 -0.00005 1.88489 A30 1.91495 -0.00001 -0.00001 0.00000 -0.00001 1.91493 A31 1.90243 0.00000 0.00004 0.00001 0.00005 1.90247 A32 1.88981 0.00000 0.00002 0.00000 0.00002 1.88983 A33 1.92240 0.00001 0.00003 -0.00001 0.00002 1.92241 A34 1.92578 0.00000 -0.00002 0.00001 -0.00001 1.92577 A35 1.92866 0.00000 -0.00002 0.00001 -0.00001 1.92866 A36 1.89887 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89643 0.00000 -0.00005 0.00000 -0.00005 1.89637 A38 1.89097 0.00000 0.00005 0.00000 0.00005 1.89102 A39 1.98471 -0.00001 -0.00004 0.00000 -0.00004 1.98467 A40 2.14549 0.00003 0.00018 0.00000 0.00018 2.14567 A41 2.15289 -0.00001 -0.00013 0.00000 -0.00014 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11005 0.00000 0.00003 0.00000 0.00003 2.11008 A44 2.24694 0.00000 -0.00003 0.00000 -0.00004 2.24691 A45 1.99299 -0.00002 -0.00005 0.00000 -0.00005 1.99294 A46 2.08171 0.00001 0.00002 0.00000 0.00001 2.08172 A47 2.20844 0.00001 0.00004 0.00000 0.00004 2.20848 A48 2.11351 0.00000 -0.00003 -0.00001 -0.00003 2.11348 A49 2.09040 0.00001 0.00003 0.00000 0.00003 2.09043 A50 2.07927 -0.00001 0.00000 0.00000 0.00000 2.07928 A51 2.10640 0.00000 -0.00001 0.00000 -0.00001 2.10638 A52 2.10013 -0.00001 -0.00006 0.00000 -0.00006 2.10007 A53 2.07651 0.00000 0.00007 0.00000 0.00007 2.07658 A54 2.08811 0.00001 0.00002 0.00000 0.00002 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09549 -0.00001 -0.00002 0.00000 -0.00002 2.09548 A57 2.09193 -0.00001 -0.00005 0.00000 -0.00005 2.09188 A58 2.09317 0.00001 0.00007 0.00000 0.00007 2.09323 A59 2.09808 -0.00001 -0.00002 0.00000 -0.00002 2.09807 A60 2.08822 0.00001 0.00001 0.00000 0.00002 2.08823 A61 2.09530 -0.00001 -0.00004 0.00000 -0.00004 2.09526 A62 2.09967 0.00000 0.00002 0.00000 0.00002 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10623 A64 2.08509 -0.00001 -0.00005 0.00000 -0.00004 2.08505 A65 2.09184 0.00000 0.00005 0.00000 0.00005 2.09188 A66 2.09899 0.00000 0.00001 0.00001 0.00001 2.09901 A67 2.13984 0.00001 0.00001 -0.00001 0.00001 2.13985 A68 2.04391 0.00000 -0.00001 0.00000 -0.00002 2.04390 A69 2.09311 0.00000 -0.00002 0.00000 -0.00002 2.09309 A70 2.08864 0.00000 -0.00002 0.00000 -0.00002 2.08862 A71 2.10142 0.00000 0.00004 0.00000 0.00004 2.10146 A72 2.06929 0.00000 -0.00001 0.00000 -0.00001 2.06928 A73 2.07598 -0.00001 -0.00003 0.00000 -0.00003 2.07595 A74 2.13791 0.00001 0.00003 0.00000 0.00004 2.13795 A75 2.06228 0.00000 -0.00001 0.00000 -0.00001 2.06226 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10203 A77 2.11888 0.00000 0.00002 0.00000 0.00002 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00001 2.11853 A80 2.08315 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08395 0.00000 0.00000 0.00000 -0.00001 2.08394 A82 2.05156 0.00000 -0.00001 0.00000 -0.00001 2.05155 A83 2.14764 0.00000 0.00001 0.00000 0.00001 2.14765 A84 3.14128 -0.00001 -0.00009 0.00000 -0.00009 3.14119 A85 3.14235 -0.00001 -0.00010 0.00001 -0.00009 3.14226 D1 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 D2 3.12767 0.00000 0.00020 -0.00001 0.00020 3.12787 D3 0.00813 0.00000 0.00000 0.00001 0.00001 0.00813 D4 -3.11294 0.00000 0.00023 0.00001 0.00023 -3.11270 D5 1.25617 0.00001 0.00015 0.00000 0.00016 1.25632 D6 -0.85774 -0.00001 0.00002 0.00001 0.00003 -0.85770 D7 -2.95837 -0.00001 0.00006 0.00002 0.00007 -2.95830 D8 0.00529 0.00000 0.00002 0.00001 0.00002 0.00531 D9 3.08609 0.00000 0.00007 0.00004 0.00011 3.08620 D10 -0.00652 0.00000 0.00006 -0.00001 0.00005 -0.00647 D11 -3.14106 0.00000 -0.00006 -0.00002 -0.00008 -3.14114 D12 -3.08078 0.00000 0.00001 -0.00005 -0.00004 -3.08082 D13 0.06786 0.00000 -0.00011 -0.00006 -0.00017 0.06769 D14 -1.58731 0.00000 0.00005 -0.00004 0.00001 -1.58731 D15 2.55415 0.00000 0.00001 -0.00004 -0.00003 2.55412 D16 0.50998 0.00000 0.00011 -0.00003 0.00008 0.51006 D17 1.48026 0.00000 0.00011 0.00000 0.00011 1.48037 D18 -0.66146 0.00000 0.00007 0.00000 0.00007 -0.66139 D19 -2.70563 0.00000 0.00017 0.00000 0.00018 -2.70545 D20 -0.00255 -0.00001 -0.00009 0.00000 -0.00009 -0.00264 D21 3.13197 0.00000 0.00005 0.00001 0.00005 3.13203 D22 -0.00117 0.00001 0.00013 0.00000 0.00012 -0.00105 D23 -3.13557 0.00000 -0.00001 -0.00001 -0.00003 -3.13559 D24 0.00456 -0.00001 -0.00011 0.00001 -0.00010 0.00446 D25 3.13877 0.00000 0.00002 0.00002 0.00004 3.13881 D26 -0.00835 0.00000 -0.00002 -0.00001 -0.00003 -0.00837 D27 -3.13584 0.00000 -0.00022 0.00000 -0.00022 -3.13605 D28 0.01502 0.00000 0.00002 0.00002 0.00003 0.01505 D29 -3.13645 0.00000 -0.00016 0.00000 -0.00016 -3.13660 D30 0.94848 -0.00001 -0.00045 0.00002 -0.00043 0.94805 D31 3.07094 0.00000 -0.00036 0.00002 -0.00035 3.07060 D32 -1.09604 0.00000 -0.00036 0.00001 -0.00035 -1.09640 D33 3.07347 0.00000 -0.00044 0.00002 -0.00042 3.07305 D34 -1.08726 0.00000 -0.00036 0.00002 -0.00033 -1.08759 D35 1.02894 0.00000 -0.00035 0.00001 -0.00034 1.02860 D36 -1.11445 -0.00001 -0.00049 0.00002 -0.00047 -1.11491 D37 1.00801 0.00000 -0.00040 0.00002 -0.00038 1.00763 D38 3.12422 0.00000 -0.00040 0.00000 -0.00039 3.12383 D39 -1.04031 0.00000 0.00009 0.00001 0.00010 -1.04021 D40 1.09147 0.00000 0.00007 0.00001 0.00009 1.09156 D41 -3.12867 0.00000 0.00006 0.00001 0.00007 -3.12860 D42 3.12961 0.00000 0.00007 0.00001 0.00008 3.12968 D43 -1.02180 0.00000 0.00005 0.00001 0.00006 -1.02173 D44 1.04125 0.00000 0.00004 0.00001 0.00004 1.04129 D45 1.02516 0.00000 0.00006 0.00002 0.00008 1.02524 D46 -3.12624 0.00000 0.00005 0.00002 0.00006 -3.12618 D47 -1.06320 0.00000 0.00003 0.00001 0.00005 -1.06315 D48 -0.03017 0.00001 0.00045 0.00001 0.00046 -0.02971 D49 -3.13917 0.00001 0.00030 0.00000 0.00031 -3.13887 D50 2.04242 0.00000 0.00034 0.00002 0.00036 2.04279 D51 -1.06657 0.00000 0.00019 0.00002 0.00021 -1.06636 D52 -2.13203 0.00001 0.00044 0.00001 0.00044 -2.13159 D53 1.04216 0.00001 0.00028 0.00000 0.00029 1.04245 D54 1.00611 0.00000 0.00005 0.00000 0.00005 1.00616 D55 3.10284 0.00000 0.00006 0.00000 0.00006 3.10290 D56 -1.08942 0.00000 0.00010 0.00001 0.00011 -1.08931 D57 -1.13246 0.00000 0.00007 0.00000 0.00007 -1.13240 D58 0.96427 0.00000 0.00008 -0.00001 0.00007 0.96434 D59 3.05519 0.00000 0.00012 0.00000 0.00013 3.05531 D60 3.08407 0.00000 0.00003 0.00000 0.00002 3.08409 D61 -1.10239 0.00000 0.00004 0.00000 0.00003 -1.10236 D62 0.98853 0.00000 0.00008 0.00000 0.00008 0.98862 D63 2.36962 0.00000 -0.00058 0.00002 -0.00057 2.36905 D64 -0.78736 0.00000 -0.00036 0.00001 -0.00036 -0.78772 D65 -1.76489 0.00000 -0.00058 0.00002 -0.00056 -1.76546 D66 1.36131 0.00000 -0.00037 0.00001 -0.00036 1.36096 D67 0.30956 0.00000 -0.00053 0.00002 -0.00050 0.30905 D68 -2.84742 0.00000 -0.00031 0.00001 -0.00030 -2.84772 D69 -0.01463 0.00000 -0.00001 -0.00001 -0.00002 -0.01465 D70 3.13768 0.00000 0.00018 0.00000 0.00018 3.13787 D71 3.10438 0.00000 -0.00026 -0.00001 -0.00027 3.10411 D72 -0.02650 0.00000 -0.00007 0.00000 -0.00006 -0.02656 D73 2.83308 0.00000 -0.00086 0.00001 -0.00086 2.83223 D74 -0.30650 0.00000 -0.00086 0.00000 -0.00087 -0.30737 D75 -0.31972 -0.00001 -0.00106 -0.00001 -0.00107 -0.32079 D76 2.82388 -0.00001 -0.00106 -0.00002 -0.00108 2.82280 D77 3.13204 0.00000 0.00005 -0.00001 0.00004 3.13208 D78 -0.02841 0.00000 0.00006 0.00000 0.00006 -0.02835 D79 -0.01154 0.00000 0.00005 0.00000 0.00005 -0.01150 D80 3.11119 0.00000 0.00006 0.00001 0.00007 3.11126 D81 -3.13573 0.00000 0.00000 0.00000 0.00001 -3.13572 D82 -0.00031 0.00000 -0.00004 0.00000 -0.00004 -0.00035 D83 0.00783 0.00000 0.00000 -0.00001 0.00000 0.00783 D84 -3.13994 0.00000 -0.00004 -0.00001 -0.00005 -3.13999 D85 0.00733 0.00000 -0.00006 0.00001 -0.00005 0.00728 D86 3.13909 0.00000 0.00004 0.00000 0.00004 3.13913 D87 -3.11565 0.00000 -0.00007 0.00000 -0.00007 -3.11572 D88 0.01611 0.00000 0.00003 0.00000 0.00002 0.01613 D89 3.13838 0.00000 -0.00001 -0.00001 -0.00003 3.13836 D90 0.00068 0.00000 0.00001 -0.00001 0.00001 0.00069 D91 0.00660 0.00000 -0.00011 -0.00001 -0.00012 0.00648 D92 -3.13110 0.00000 -0.00008 0.00000 -0.00009 -3.13119 D93 3.14115 0.00000 0.00006 0.00001 0.00007 3.14122 D94 0.00254 0.00000 0.00006 0.00001 0.00007 0.00261 D95 -0.00433 0.00000 0.00004 0.00000 0.00004 -0.00430 D96 3.14024 0.00000 0.00004 0.00000 0.00004 3.14028 D97 0.00002 0.00000 -0.00004 0.00001 -0.00004 -0.00002 D98 -3.13538 0.00000 0.00000 0.00001 0.00001 -3.13537 D99 3.13862 0.00000 -0.00005 0.00001 -0.00004 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10920 0.00000 -0.00009 0.00000 -0.00010 -3.10930 D102 0.02666 0.00000 0.00003 0.00000 0.00003 0.02669 D103 0.00154 0.00000 0.00005 0.00000 0.00005 0.00159 D104 3.13740 0.00000 0.00018 0.00000 0.00018 3.13758 D105 -0.02286 0.00001 0.00017 0.00000 0.00018 -0.02269 D106 3.10806 0.00000 0.00013 -0.00001 0.00012 3.10818 D107 -3.13283 0.00001 0.00002 0.00000 0.00003 -3.13280 D108 -0.00191 0.00000 -0.00002 -0.00001 -0.00003 -0.00194 D109 3.13948 0.00000 -0.00004 0.00000 -0.00004 3.13944 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00367 0.00000 -0.00017 -0.00001 -0.00017 0.00349 D112 -3.13603 0.00000 -0.00013 0.00000 -0.00014 -3.13616 D113 -3.14054 0.00000 -0.00003 0.00001 -0.00002 -3.14057 D114 0.00027 0.00000 0.00003 -0.00001 0.00003 0.00030 D115 -0.00086 0.00000 -0.00007 0.00001 -0.00006 -0.00092 D116 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995 D117 0.00053 0.00000 0.00010 -0.00002 0.00008 0.00061 D118 3.14118 0.00000 0.00001 -0.00002 -0.00001 3.14117 D119 -3.14028 0.00000 0.00003 0.00000 0.00003 -3.14025 D120 0.00037 0.00000 -0.00006 0.00000 -0.00006 0.00031 D121 3.13198 -0.00001 -0.00010 0.00001 -0.00009 3.13189 D122 0.00088 0.00000 -0.00006 0.00002 -0.00004 0.00084 D123 -0.00869 0.00000 -0.00001 0.00001 0.00000 -0.00869 D124 -3.13979 0.00000 0.00003 0.00002 0.00005 -3.13974 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004856 0.000006 NO RMS Displacement 0.000850 0.000004 NO Predicted change in Energy=-5.515887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992563 7.929256 6.676419 2 9 0 -2.010181 10.812070 2.836394 3 9 0 2.406567 9.472978 -0.004725 4 8 0 1.072780 8.393375 4.466291 5 7 0 1.119707 11.166045 5.085605 6 7 0 2.149052 10.902445 5.922023 7 7 0 2.709398 12.540125 4.466605 8 7 0 -0.511082 7.358962 6.486021 9 7 0 3.787733 4.282288 11.980736 10 6 0 3.073333 11.750961 5.512013 11 6 0 1.474211 12.137633 4.226542 12 6 0 -0.104063 10.395662 5.143558 13 6 0 -0.064812 9.168856 4.191186 14 6 0 -1.365181 8.318846 4.371057 15 6 0 -1.373252 7.103142 3.433103 16 6 0 -1.498665 7.859555 5.799542 17 6 0 -2.208920 7.238173 8.040439 18 6 0 -0.890675 7.009086 7.765409 19 6 0 2.996788 4.745336 11.270072 20 6 0 0.109855 6.431288 8.681863 21 6 0 -0.108061 6.401629 10.064630 22 6 0 0.832796 5.846559 10.917021 23 6 0 2.017066 5.317943 10.390784 24 6 0 2.250651 5.350219 9.011765 25 6 0 1.300418 5.904106 8.168157 26 6 0 0.060063 9.652949 2.749169 27 6 0 1.185035 9.327064 1.993761 28 6 0 1.308976 9.802134 0.698320 29 6 0 0.347618 10.602828 0.104260 30 6 0 -0.780357 10.934249 0.846574 31 6 0 -0.902590 10.458344 2.140701 32 1 0 4.042185 11.806918 5.987694 33 1 0 0.810132 12.515904 3.462753 34 1 0 0.910090 7.951475 5.318826 35 1 0 -2.220196 8.956030 4.134773 36 1 0 -2.757184 7.025062 8.945904 37 1 0 -1.010853 6.829951 10.485962 38 1 0 0.658593 5.829010 11.986666 39 1 0 3.169316 4.941155 8.607118 40 1 0 1.475269 5.925642 7.099005 41 1 0 1.959300 8.707816 2.426164 42 1 0 0.479410 10.957111 -0.910804 43 1 0 -1.564422 11.557533 0.433626 44 1 0 -0.943986 11.046191 4.897764 45 1 0 -0.211393 10.060683 6.175616 46 1 0 -0.493085 6.482658 3.614054 47 1 0 -2.269034 6.500649 3.600156 48 1 0 -1.365151 7.425113 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901171 0.000000 3 F 8.727621 5.419667 0.000000 4 O 4.650493 4.243972 4.789000 0.000000 5 N 5.469759 3.870459 5.516697 2.841382 0.000000 6 N 5.987083 5.179623 6.102134 3.094018 1.352269 7 N 7.658704 5.283767 5.430644 4.458032 2.190519 8 N 2.553279 5.243188 7.423714 2.767298 4.372016 9 N 9.349254 12.644083 13.134007 8.985482 10.101846 10 C 7.263357 5.820874 6.005679 4.045877 2.083411 11 C 6.607905 3.978771 5.086580 3.773340 1.344487 12 C 4.095882 3.021537 5.801675 2.419256 1.447226 13 C 4.035433 2.884453 4.879126 1.403983 2.488340 14 C 2.848657 2.997896 5.891144 2.440958 3.846010 15 C 3.718028 3.810235 5.632212 2.952161 5.045077 16 C 1.733638 4.214171 7.179380 2.945310 4.277669 17 C 1.718209 6.316195 9.540531 4.987843 5.936244 18 C 2.539792 6.325438 8.793040 4.081126 5.338848 19 C 8.192149 11.532646 12.240098 7.956219 9.110245 20 C 3.986316 7.606268 9.485968 4.748480 6.030822 21 C 4.704675 8.678562 10.823513 6.058286 6.999840 22 C 6.078956 9.901280 11.615172 6.939437 7.898397 23 C 6.761054 10.172166 11.201903 6.741630 7.946728 24 C 6.292580 9.280178 9.915571 5.595490 7.107574 25 C 4.975560 7.967174 8.986457 4.466776 6.101048 26 C 5.264307 2.374254 3.622486 2.358099 2.978463 27 C 6.429112 3.622800 2.346780 2.645333 3.598003 28 C 7.599249 4.075309 1.344367 4.029640 4.598299 29 C 7.842071 3.614908 2.351109 4.943163 5.072193 30 C 6.921772 2.342387 3.607841 4.795051 4.651167 31 C 5.597947 1.354942 4.065012 3.684366 3.641839 32 H 8.062151 6.895763 6.635632 4.773291 3.124957 33 H 6.769452 3.354034 4.881743 4.251037 2.133449 34 H 4.132100 4.782620 5.735382 0.973940 3.229829 35 H 2.847943 2.274814 6.229736 3.357108 4.116212 36 H 2.454289 7.226725 10.619340 6.050441 6.861482 37 H 4.432636 8.681694 11.345434 6.559136 7.246024 38 H 6.777956 10.755497 12.654144 7.956353 8.736201 39 H 7.115131 9.726052 9.761303 5.784439 7.439839 40 H 4.914730 7.361752 7.994616 3.630824 5.625125 41 H 6.572045 4.511425 2.587419 2.246533 3.717584 42 H 8.876286 4.501177 2.595682 5.986483 6.034116 43 H 7.360465 2.554939 4.506249 5.764471 5.385046 44 H 4.132259 2.332559 6.142932 3.360200 2.075688 45 H 3.539588 3.866603 6.737635 2.711237 2.044940 46 H 4.209290 4.652971 5.517749 2.613251 5.167270 47 H 3.468113 4.386193 6.609929 3.937045 5.954498 48 H 4.613165 3.476687 4.914405 3.345830 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466618 6.426040 0.000000 9 N 9.122486 11.216810 7.624803 0.000000 10 C 1.319994 1.359451 5.752076 9.906352 0.000000 11 C 2.203578 1.321104 5.646445 11.277692 2.087856 12 C 2.437081 3.601743 3.345059 9.963253 3.473966 13 C 3.301866 4.374649 2.956543 9.969841 4.273149 14 C 4.629288 5.867752 2.474658 10.037606 5.725521 15 C 5.747700 6.877278 3.182623 10.375693 6.759897 16 C 4.751843 6.433681 1.302753 8.885381 6.010730 17 C 6.075071 8.066774 2.305094 7.760350 7.393267 18 C 5.272215 7.378010 1.379615 6.862354 6.578490 19 C 8.199407 10.350289 6.482541 1.159763 9.068621 20 C 5.636159 7.864091 2.463304 5.387721 6.865062 21 C 6.520206 8.772519 3.726306 4.831177 7.711221 22 C 7.228037 9.483319 4.871051 3.508573 8.312406 23 C 7.153594 9.366704 5.079810 2.595339 8.142594 24 C 6.354844 8.518432 4.247541 3.509684 7.341292 25 C 5.545150 7.728095 2.868400 4.832472 6.662135 26 C 3.999015 4.278358 4.421837 11.312000 4.595080 27 C 4.340783 4.331559 5.189474 11.487535 4.671086 28 C 5.404025 4.863924 6.540580 12.802572 5.484753 29 C 6.097647 5.325522 7.210195 13.886479 6.163726 30 C 5.860259 5.278433 6.682705 13.750839 6.106084 31 C 4.879359 4.773898 5.351752 12.528730 5.370714 32 H 2.099128 2.151191 6.384739 9.622960 1.080777 33 H 3.231712 2.148375 6.122076 12.215341 3.147488 34 H 3.256853 5.001949 1.932136 8.131716 4.376418 35 H 5.106184 6.103830 3.316634 10.931523 6.142465 36 H 6.946157 8.964573 3.347759 7.718092 8.253524 37 H 6.884747 9.092800 4.065606 5.634834 8.101672 38 H 8.046185 10.285727 5.828035 3.490544 9.100637 39 H 6.617224 8.666009 4.887758 3.492541 7.480798 40 H 5.158279 7.225233 2.525025 5.646184 6.245534 41 H 4.132001 4.405977 4.940105 10.687297 4.474847 42 H 7.034075 6.032852 8.284972 14.889259 6.972174 43 H 6.658944 5.957848 7.441035 14.659826 6.880131 44 H 3.261388 3.970511 4.038022 10.876950 4.124665 45 H 2.518844 4.195161 2.735957 9.114947 3.753244 46 H 5.642883 6.904755 3.002737 9.652378 6.639021 47 H 6.654799 7.874693 3.486446 10.575427 7.730579 48 H 6.076264 6.861497 4.185240 11.332412 6.940022 11 12 13 14 15 11 C 0.000000 12 C 2.523159 0.000000 13 C 3.344171 1.553578 0.000000 14 C 4.760900 2.549576 1.563915 0.000000 15 C 5.838124 3.921376 2.560055 1.535501 0.000000 16 C 5.441900 2.967670 2.521312 1.506431 2.487554 17 C 7.219140 4.774105 4.810560 3.917156 4.684455 18 C 6.664703 4.354510 4.256963 3.669094 4.360115 19 C 10.323546 8.892448 8.891094 8.910283 9.277639 20 C 7.367071 5.318048 5.262222 4.931699 5.495497 21 C 8.335982 6.337922 6.492824 6.137820 6.787487 22 C 9.206060 7.409786 7.555146 7.334368 7.902828 23 C 9.208732 7.603671 7.589386 7.528754 7.942954 24 C 8.340876 6.779690 6.571251 6.589625 6.879454 25 C 7.377221 5.594179 5.323415 5.230139 5.568387 26 C 3.218090 2.512301 1.526221 2.538045 3.003943 27 C 3.601143 3.567198 2.532948 3.629276 3.682713 28 C 4.234408 4.702031 3.806369 4.779149 4.685931 29 C 4.540710 5.063740 4.350786 5.133792 5.127416 30 C 4.237381 4.383095 3.849031 4.427678 4.660369 31 C 3.580493 3.107849 2.563033 3.125049 3.626184 32 H 3.131376 4.460446 5.201369 6.634740 7.614356 33 H 1.080492 2.855921 3.535374 4.813761 5.836612 34 H 4.362939 2.652032 1.924584 2.492004 3.080466 35 H 4.876440 2.751037 2.166600 1.092192 2.154727 36 H 8.143431 5.732175 5.869589 4.953865 5.684395 37 H 8.574811 6.486744 6.781570 6.303524 7.067446 38 H 10.034116 8.262208 8.511604 8.263924 8.883425 39 H 8.593726 7.243128 6.916177 7.065032 7.216616 40 H 6.843967 5.128269 4.620141 4.608393 4.789511 41 H 3.903884 3.806642 2.724865 3.871186 3.833381 42 H 5.364288 6.108270 5.433629 6.185549 6.095487 43 H 4.894489 5.066167 4.698283 5.102172 5.373547 44 H 2.736689 1.090447 2.190111 2.809490 4.228137 45 H 3.309664 1.090355 2.180551 2.760734 4.197421 46 H 6.018649 4.219280 2.780676 2.169146 1.091988 47 H 6.795575 4.715964 3.511017 2.171884 1.092396 48 H 5.800428 4.242637 2.824537 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226563 1.365976 0.000000 19 C 7.735254 6.613936 5.702596 0.000000 20 C 3.596534 2.537559 1.474720 4.227959 0.000000 21 C 4.717022 3.034924 2.503578 3.719742 1.400146 22 C 5.972977 4.411728 3.775511 2.453609 2.420843 23 C 6.316618 5.202919 4.267027 1.435576 2.792383 24 C 5.538277 4.939192 3.764728 2.454089 2.420858 25 C 4.155596 3.756527 2.486780 3.720524 1.399734 26 C 3.866610 6.243153 5.749485 10.262300 6.751181 27 C 4.882602 7.241873 6.556945 10.503553 7.366971 28 C 6.138317 8.535585 7.910963 11.839842 8.748570 29 C 6.585632 8.991092 8.552284 12.884241 9.541151 30 C 5.873806 8.213006 7.955460 12.697195 9.080798 31 C 4.527265 6.847110 6.598095 11.453778 7.747841 32 H 6.805740 8.010213 7.107220 8.880446 7.184649 33 H 5.698483 7.610804 7.192401 11.230201 8.046866 34 H 2.457975 4.200500 3.180664 7.074671 3.776423 35 H 2.119981 4.266777 4.328941 9.790779 5.699078 36 H 3.489963 1.079758 2.208547 6.611135 2.939762 37 H 4.822922 2.753651 2.729092 4.584936 2.160947 38 H 6.859838 5.077507 4.648852 2.674885 3.403758 39 H 6.179772 5.875613 4.633394 2.675711 3.403878 40 H 3.777951 4.022721 2.686195 4.594120 2.150692 41 H 4.904768 7.145208 6.286142 9.746402 6.909183 42 H 7.650907 10.058944 9.630197 13.903131 10.613148 43 H 6.517087 8.771309 8.654325 13.588202 9.854695 44 H 3.357904 5.096809 4.952216 9.789626 6.060307 45 H 2.577491 3.928644 3.507294 8.031116 4.422328 46 H 2.771895 4.807055 4.203446 8.591398 5.103810 47 H 2.697665 4.501518 4.416753 9.467714 5.611388 48 H 3.440311 5.716756 5.412932 10.250576 6.539007 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788949 2.407747 1.386149 0.000000 26 C 8.007204 9.044309 9.000912 7.907735 6.705053 27 C 8.681543 9.584496 9.342127 8.136536 7.060674 28 C 10.064750 10.967916 10.702954 9.477324 8.425744 29 C 10.819736 11.822576 11.684591 10.514518 9.381485 30 C 10.294133 11.397401 11.421927 10.345953 9.123461 31 C 8.937385 10.064985 10.149482 9.124001 7.869215 32 H 7.941228 8.374027 8.099081 7.351433 6.864029 33 H 9.045010 10.002339 10.063049 9.176801 8.130011 34 H 5.095224 5.981341 5.821138 4.711840 3.530264 35 H 6.793326 8.061542 8.386164 7.534945 6.162560 36 H 2.942460 4.261705 5.272135 5.280895 4.280837 37 H 1.084442 2.133521 3.385783 3.873019 3.401674 38 H 2.147062 1.083879 2.157192 3.407921 3.872801 39 H 3.872792 3.408039 2.156644 1.083982 2.147729 40 H 3.395354 3.872503 3.390967 2.142657 1.083570 41 H 8.242490 9.030530 8.656198 7.397871 6.423815 42 H 11.897801 12.889533 12.723619 11.533945 10.422784 43 H 11.020915 12.176348 12.284321 11.254777 9.999576 44 H 6.997658 8.150128 8.470769 7.718472 6.494140 45 H 5.340766 6.428849 6.725122 6.024440 4.851074 46 H 6.462565 7.449558 7.319938 6.160016 4.928613 47 H 6.816820 7.974064 8.116778 7.143987 5.827819 48 H 7.844563 8.946697 8.938789 7.825288 6.543158 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405831 1.385359 0.000000 29 C 2.824979 2.428797 1.385001 0.000000 30 C 2.442929 2.786009 2.380962 1.390396 0.000000 31 C 1.394846 2.378984 2.720681 2.393949 1.384265 32 H 5.566410 5.501317 6.282282 7.050848 7.102787 33 H 3.044392 3.530891 3.905827 3.892719 3.446111 34 H 3.196982 3.608864 4.993308 5.876882 5.635209 35 H 2.757748 4.039455 4.998015 5.054765 4.098626 36 H 7.296725 8.317007 9.605646 10.030697 9.208080 37 H 8.305067 9.120032 10.488729 11.129232 10.479322 38 H 10.015592 10.600551 11.984802 12.809279 12.338383 39 H 8.135356 8.179857 9.467791 10.597883 10.570863 40 H 5.900568 6.141452 7.484892 8.489648 8.322673 41 H 2.145859 1.081631 2.146135 3.402914 3.867535 42 H 3.907952 3.404622 2.147424 1.083161 2.162386 43 H 3.410005 3.868918 3.377560 2.162370 1.083405 44 H 2.750582 3.990159 4.925328 4.984225 4.056038 45 H 3.461282 4.469466 5.690268 6.121093 5.430057 46 H 3.332378 3.678598 4.771567 5.477339 5.249584 47 H 4.010719 4.743388 5.667682 5.991330 5.427263 48 H 2.669069 3.205837 3.957384 4.272382 3.877665 31 32 33 34 35 31 C 0.000000 32 H 6.408495 0.000000 33 H 2.985765 4.162229 0.000000 34 H 4.435164 5.012170 4.928388 0.000000 35 H 2.823005 7.125889 4.723050 3.494252 0.000000 36 H 7.844599 8.823184 8.540494 5.240500 5.211907 37 H 9.100568 8.398680 9.217999 5.625579 6.805904 38 H 10.991408 9.119854 10.834879 7.002014 8.928488 39 H 9.425197 7.400134 9.455531 4.997899 8.072665 40 H 7.126316 6.512563 7.556209 2.755443 5.623734 41 H 3.366935 5.160169 4.110552 3.168657 4.522072 42 H 3.386794 7.810557 4.654806 6.930196 6.062181 43 H 2.135496 7.895816 3.966434 6.556832 4.571252 44 H 2.819340 5.160287 2.701156 3.632101 2.565081 45 H 4.112958 4.601911 3.798849 2.537828 3.069297 46 H 4.259641 7.385837 6.174247 2.651900 3.061312 47 H 4.434020 8.584190 6.758953 3.894297 2.513383 48 H 3.078359 7.835007 5.639160 3.746385 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726976 2.457854 0.000000 39 H 6.291331 4.956956 4.302715 0.000000 40 H 4.746939 4.297681 4.956363 2.472532 0.000000 41 H 8.220943 8.792528 10.068891 7.338670 5.459874 42 H 11.094649 12.212314 13.880715 11.576621 9.511280 43 H 9.717245 11.122317 13.085507 11.532160 9.240411 44 H 5.987036 7.000651 8.946494 8.243180 6.076042 45 H 4.834309 5.445718 7.241010 6.599315 4.560268 46 H 5.817988 6.900132 8.476689 6.381231 4.040986 47 H 5.393544 7.007552 8.908178 7.554955 5.156780 48 H 6.714591 8.126149 9.937348 8.086510 5.700607 41 42 43 44 45 41 H 0.000000 42 H 4.287744 0.000000 43 H 4.950526 2.518978 0.000000 44 H 4.472793 5.981091 4.535961 0.000000 45 H 4.538783 7.176220 6.086189 1.772237 0.000000 46 H 3.518040 6.437453 6.084180 4.762044 4.409446 47 H 4.912093 6.911060 6.007950 4.909327 4.851878 48 H 3.563518 5.173844 4.576199 4.425104 4.755305 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729777 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5043007237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4618463553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000114 0.000262 -0.000295 Rot= 1.000000 -0.000010 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3666 3478. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3658 3481. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000001583 0.000001257 2 9 0.000001596 0.000001898 -0.000000761 3 9 -0.000001569 -0.000000242 -0.000000296 4 8 0.000000596 -0.000001643 0.000003375 5 7 0.000001201 -0.000000505 -0.000000428 6 7 0.000003059 -0.000001897 0.000003156 7 7 0.000004114 -0.000002587 0.000000586 8 7 -0.000002187 0.000003760 -0.000002629 9 7 -0.000001246 -0.000002036 -0.000003162 10 6 0.000000865 -0.000001078 -0.000001688 11 6 0.000000635 0.000002279 -0.000002320 12 6 0.000001140 -0.000000380 0.000000417 13 6 -0.000001536 0.000001678 0.000000397 14 6 -0.000004271 0.000001357 0.000000901 15 6 -0.000000706 -0.000000415 -0.000000224 16 6 0.000002986 -0.000001245 0.000001805 17 6 -0.000000232 0.000001432 0.000001255 18 6 0.000000217 -0.000001369 -0.000000904 19 6 0.000000571 -0.000003843 0.000000225 20 6 -0.000002916 -0.000000012 -0.000000710 21 6 0.000001029 -0.000001427 0.000000927 22 6 -0.000000924 -0.000000131 -0.000000055 23 6 0.000001346 -0.000001930 -0.000001600 24 6 -0.000001498 -0.000001213 -0.000002625 25 6 0.000002407 -0.000002104 -0.000000185 26 6 0.000000996 0.000000078 0.000000643 27 6 -0.000001242 -0.000000210 0.000000569 28 6 0.000000458 -0.000000334 -0.000001180 29 6 -0.000001665 0.000002334 0.000001608 30 6 -0.000000739 0.000001181 0.000000186 31 6 -0.000002050 0.000003359 0.000001617 32 1 0.000001194 -0.000002415 -0.000000440 33 1 0.000000149 0.000000958 0.000000182 34 1 0.000000991 0.000001099 -0.000002760 35 1 -0.000000261 0.000000504 0.000001054 36 1 0.000000381 0.000001326 0.000000725 37 1 0.000001092 -0.000000144 0.000000419 38 1 0.000000738 -0.000001251 -0.000000645 39 1 -0.000000797 -0.000002075 -0.000001705 40 1 -0.000000993 -0.000000728 -0.000000482 41 1 -0.000000348 -0.000000708 0.000000189 42 1 -0.000000780 0.000001098 0.000000001 43 1 -0.000000077 0.000001344 0.000000986 44 1 0.000002715 0.000000810 0.000001173 45 1 0.000000836 -0.000000442 0.000000350 46 1 -0.000001984 0.000000299 -0.000000633 47 1 -0.000001732 0.000002042 0.000000896 48 1 -0.000001560 0.000001945 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003414 RMS 0.000000794 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= -5.55D-08 DEPred=-5.52D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.86D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00056 0.00185 0.00194 0.00277 0.00376 Eigenvalues --- 0.00598 0.00717 0.00775 0.01053 0.01218 Eigenvalues --- 0.01281 0.01473 0.01693 0.01783 0.01831 Eigenvalues --- 0.01909 0.01974 0.02049 0.02068 0.02139 Eigenvalues --- 0.02164 0.02186 0.02193 0.02243 0.02279 Eigenvalues --- 0.02314 0.02354 0.02391 0.02495 0.02659 Eigenvalues --- 0.02932 0.03413 0.03491 0.03783 0.03957 Eigenvalues --- 0.04406 0.04728 0.04904 0.05113 0.05253 Eigenvalues --- 0.05460 0.05495 0.05573 0.05951 0.06939 Eigenvalues --- 0.07370 0.07698 0.08060 0.08461 0.10336 Eigenvalues --- 0.11209 0.11776 0.12914 0.13314 0.13724 Eigenvalues --- 0.13942 0.14200 0.14525 0.14811 0.14977 Eigenvalues --- 0.15459 0.15756 0.15855 0.15978 0.16174 Eigenvalues --- 0.16341 0.17074 0.17614 0.18247 0.19046 Eigenvalues --- 0.19322 0.20246 0.20802 0.21749 0.22021 Eigenvalues --- 0.22087 0.22351 0.22424 0.23090 0.23667 Eigenvalues --- 0.24175 0.24571 0.25193 0.25307 0.26255 Eigenvalues --- 0.26614 0.28609 0.29130 0.29436 0.30048 Eigenvalues --- 0.31216 0.31433 0.32344 0.32728 0.33492 Eigenvalues --- 0.34054 0.34222 0.34521 0.34820 0.35226 Eigenvalues --- 0.35338 0.35427 0.35495 0.35556 0.35598 Eigenvalues --- 0.35712 0.35949 0.36119 0.36310 0.37019 Eigenvalues --- 0.37182 0.37634 0.38329 0.38581 0.39061 Eigenvalues --- 0.39801 0.41167 0.42176 0.42770 0.43911 Eigenvalues --- 0.44230 0.45329 0.45631 0.46811 0.47027 Eigenvalues --- 0.47632 0.47836 0.48331 0.48970 0.49403 Eigenvalues --- 0.50523 0.50606 0.51135 0.53095 0.57806 Eigenvalues --- 0.60581 0.64654 1.25675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-2.98933918D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12119 0.00753 0.63299 0.01030 0.22798 Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65314 0.00000 0.00000 0.00000 0.00001 2.65315 R6 1.84048 0.00000 -0.00001 -0.00001 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00001 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00001 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00001 2.49653 R13 2.46185 0.00000 -0.00001 0.00000 -0.00001 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00001 2.58133 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00001 0.00001 2.78683 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64511 0.00000 0.00001 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00001 -0.00001 0.00000 2.00928 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00001 0.00001 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20984 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90153 0.00000 0.00000 0.00001 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00001 1.85947 A18 1.93090 0.00000 0.00001 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89738 0.00000 0.00000 -0.00001 -0.00001 1.89737 A21 1.91401 0.00000 -0.00001 -0.00001 -0.00002 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86924 A24 1.91525 0.00000 0.00001 0.00001 0.00002 1.91527 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92740 0.00000 0.00001 0.00000 0.00000 1.92740 A27 1.94382 0.00000 0.00000 -0.00001 -0.00001 1.94381 A28 1.92671 0.00000 -0.00001 0.00000 0.00000 1.92671 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91493 0.00000 0.00000 0.00000 0.00001 1.91494 A31 1.90247 0.00000 -0.00001 0.00000 -0.00001 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00001 0.00000 0.00001 1.92242 A34 1.92577 0.00000 -0.00001 0.00000 -0.00001 1.92576 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00001 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 -0.00001 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3.13758 D105 -0.02269 0.00000 -0.00001 -0.00001 -0.00002 -0.02270 D106 3.10818 0.00000 0.00000 -0.00001 -0.00001 3.10817 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00194 D109 3.13944 0.00000 0.00000 0.00001 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 -0.00001 -0.00022 D111 0.00349 0.00000 0.00001 0.00001 0.00001 0.00351 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 -0.00001 -0.00001 -0.00002 -3.14059 D114 0.00030 0.00000 0.00001 0.00000 0.00001 0.00030 D115 -0.00092 0.00000 -0.00001 0.00000 -0.00001 -0.00093 D116 3.13995 0.00000 0.00001 0.00001 0.00001 3.13996 D117 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D118 3.14117 0.00000 0.00002 0.00001 0.00003 3.14120 D119 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13189 D122 0.00084 0.00000 -0.00002 0.00000 -0.00001 0.00083 D123 -0.00869 0.00000 -0.00001 -0.00001 -0.00002 -0.00870 D124 -3.13974 0.00000 -0.00002 0.00000 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.188902D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992587 7.929229 6.676409 2 9 0 -2.010225 10.812060 2.836367 3 9 0 2.406567 9.473032 -0.004708 4 8 0 1.072758 8.393386 4.466281 5 7 0 1.119732 11.166009 5.085617 6 7 0 2.149025 10.902415 5.922104 7 7 0 2.709521 12.539970 4.466603 8 7 0 -0.511103 7.358947 6.486015 9 7 0 3.787808 4.282432 11.980742 10 6 0 3.073370 11.750858 5.512078 11 6 0 1.474318 12.137533 4.226514 12 6 0 -0.104070 10.395666 5.143554 13 6 0 -0.064845 9.168861 4.191180 14 6 0 -1.365211 8.318838 4.371050 15 6 0 -1.373270 7.103145 3.433075 16 6 0 -1.498681 7.859534 5.799536 17 6 0 -2.208945 7.238154 8.040434 18 6 0 -0.890700 7.009057 7.765399 19 6 0 2.996838 4.745438 11.270080 20 6 0 0.109831 6.431263 8.681864 21 6 0 -0.108087 6.401586 10.064634 22 6 0 0.832795 5.846555 10.917023 23 6 0 2.017093 5.317997 10.390785 24 6 0 2.250682 5.350287 9.011768 25 6 0 1.300426 5.904133 8.168161 26 6 0 0.060030 9.652959 2.749163 27 6 0 1.185011 9.327089 1.993764 28 6 0 1.308967 9.802180 0.698331 29 6 0 0.347608 10.602878 0.104271 30 6 0 -0.780384 10.934270 0.846573 31 6 0 -0.902624 10.458353 2.140691 32 1 0 4.042197 11.806802 5.987810 33 1 0 0.810286 12.515794 3.462678 34 1 0 0.910094 7.951498 5.318820 35 1 0 -2.220234 8.956010 4.134772 36 1 0 -2.757197 7.025060 8.945910 37 1 0 -1.010898 6.829866 10.485967 38 1 0 0.658589 5.828990 11.986667 39 1 0 3.169369 4.941273 8.607121 40 1 0 1.475281 5.925693 7.099010 41 1 0 1.959279 8.707843 2.426166 42 1 0 0.479404 10.957167 -0.910791 43 1 0 -1.564459 11.557533 0.433615 44 1 0 -0.943967 11.046223 4.897755 45 1 0 -0.211431 10.060690 6.175607 46 1 0 -0.493097 6.482661 3.614004 47 1 0 -2.269047 6.500645 3.600127 48 1 0 -1.365180 7.425143 2.389365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901191 0.000000 3 F 8.727629 5.419663 0.000000 4 O 4.650499 4.243983 4.788989 0.000000 5 N 5.469783 3.870535 5.516658 2.841341 0.000000 6 N 5.987068 5.179701 6.102176 3.094025 1.352271 7 N 7.658734 5.283877 5.430517 4.457931 2.190520 8 N 2.553279 5.243214 7.423721 2.767311 4.372008 9 N 9.349270 12.644083 13.133970 8.985464 10.101733 10 C 7.263356 5.820971 6.005667 4.045831 2.083415 11 C 6.607954 3.978874 5.086442 3.773245 1.344488 12 C 4.095911 3.021576 5.801650 2.419245 1.447230 13 C 4.035433 2.884463 4.879126 1.403988 2.488341 14 C 2.848653 2.997908 5.891157 2.440967 3.846027 15 C 3.718040 3.810226 5.632218 2.952167 5.045078 16 C 1.733643 4.214197 7.179386 2.945313 4.277679 17 C 1.718210 6.316218 9.540541 4.987855 5.936251 18 C 2.539793 6.325467 8.793048 4.081141 5.338850 19 C 8.192164 11.532654 12.240074 7.956211 9.110150 20 C 3.986321 7.606304 9.485983 4.748505 6.030813 21 C 4.704689 8.678609 10.823535 6.058318 6.999848 22 C 6.078971 9.901314 11.615175 6.939453 7.898368 23 C 6.761067 10.172181 11.201887 6.741628 7.946654 24 C 6.292592 9.280187 9.915551 5.595481 7.107484 25 C 4.975570 7.967194 8.986455 4.466781 6.100989 26 C 5.264312 2.374253 3.622487 2.358100 2.978473 27 C 6.429114 3.622796 2.346782 2.645325 3.597978 28 C 7.599259 4.075303 1.344368 4.029633 4.598273 29 C 7.842085 3.614897 2.351114 4.943160 5.072188 30 C 6.921785 2.342376 3.607845 4.795051 4.651197 31 C 5.597960 1.354937 4.065013 3.684371 3.641880 32 H 8.062130 6.895863 6.635664 4.773262 3.124960 33 H 6.769526 3.354141 4.881524 4.250924 2.133450 34 H 4.132126 4.782641 5.735368 0.973934 3.229769 35 H 2.847934 2.274837 6.229758 3.357117 4.116257 36 H 2.454295 7.226745 10.619349 6.050450 6.861479 37 H 4.432655 8.681758 11.345468 6.559180 7.246068 38 H 6.777974 10.755536 12.654151 7.956373 8.736184 39 H 7.115141 9.726044 9.761265 5.784412 7.439713 40 H 4.914732 7.361757 7.994606 3.630813 5.625040 41 H 6.572045 4.511425 2.587418 2.246524 3.717539 42 H 8.876302 4.501167 2.595689 5.986480 6.034115 43 H 7.360477 2.554928 4.506253 5.764472 5.385099 44 H 4.132324 2.332608 6.142894 3.360192 2.075691 45 H 3.539598 3.866619 6.737622 2.711243 2.044946 46 H 4.209316 4.652965 5.517738 2.613264 5.167263 47 H 3.468122 4.386185 6.609938 3.937049 5.954504 48 H 4.613166 3.476651 4.914418 3.345836 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466591 6.425998 0.000000 9 N 9.122329 11.216591 7.624802 0.000000 10 C 1.319996 1.359448 5.752033 9.906131 0.000000 11 C 2.203581 1.321107 5.646426 11.277539 2.087859 12 C 2.437082 3.601749 3.345077 9.963207 3.473971 13 C 3.301897 4.374626 2.956552 9.969824 4.273157 14 C 4.629307 5.867754 2.474665 10.037609 5.725531 15 C 5.747719 6.877241 3.182642 10.375729 6.759889 16 C 4.751831 6.433674 1.302747 8.885378 6.010713 17 C 6.075033 8.066773 2.305097 7.760372 7.393235 18 C 5.272182 7.377984 1.379616 6.862364 6.578448 19 C 8.199268 10.350100 6.482542 1.159762 9.068426 20 C 5.636114 7.864039 2.463312 5.387726 6.864998 21 C 6.520166 8.772492 3.726321 4.831178 7.711170 22 C 7.227959 9.483239 4.871060 3.508573 8.312304 23 C 7.153478 9.366552 5.079811 2.595340 8.142433 24 C 6.354721 8.518251 4.247540 3.509684 7.341114 25 C 5.545062 7.727963 2.868403 4.832470 6.662004 26 C 3.999074 4.278346 4.421849 11.311982 4.595116 27 C 4.340833 4.331475 5.189481 11.487509 4.671091 28 C 5.404074 4.863839 6.540591 12.802542 5.484763 29 C 6.097705 5.325496 7.210211 13.886453 6.163765 30 C 5.860330 5.278479 6.682721 13.750820 6.106158 31 C 4.879430 4.773950 5.351771 12.528718 5.370786 32 H 2.099127 2.151192 6.384682 9.622687 1.080776 33 H 3.231716 2.148382 6.122067 12.215208 3.147493 34 H 3.256809 5.001828 1.932166 8.131697 4.376327 35 H 5.106218 6.103882 3.316637 10.931520 6.142506 36 H 6.946099 8.964565 3.347760 7.718116 8.253476 37 H 6.884738 9.092830 4.065629 5.634834 8.101666 38 H 8.046115 10.285666 5.828046 3.490543 9.100549 39 H 6.617071 8.665768 4.887751 3.492543 7.480572 40 H 5.158178 7.225066 2.525015 5.646184 6.245382 41 H 4.132037 4.405842 4.940109 10.687268 4.474817 42 H 7.034137 6.032832 8.284989 14.889233 6.972219 43 H 6.659028 5.957943 7.441051 14.659810 6.880234 44 H 3.261375 3.970535 4.038062 10.876914 4.124669 45 H 2.518832 4.195174 2.735977 9.114920 3.753246 46 H 5.642903 6.904685 3.002774 9.652434 6.638996 47 H 6.654811 7.874667 3.486460 10.575475 7.730569 48 H 6.076290 6.861455 4.185256 11.332450 6.940019 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344143 1.553578 0.000000 14 C 4.760909 2.549599 1.563919 0.000000 15 C 5.838097 3.921391 2.560055 1.535504 0.000000 16 C 5.441911 2.967696 2.521315 1.506435 2.487568 17 C 7.219164 4.774128 4.810565 3.917159 4.684478 18 C 6.664705 4.354536 4.256974 3.669099 4.360133 19 C 10.323418 8.892415 8.891085 8.910290 9.277676 20 C 7.367054 5.318072 5.262242 4.931714 5.495525 21 C 8.335990 6.337959 6.492852 6.137842 6.787521 22 C 9.206023 7.409796 7.555159 7.334383 7.902861 23 C 9.208633 7.603651 7.589382 7.528761 7.942987 24 C 8.340749 6.779660 6.571243 6.589631 6.879488 25 C 7.377133 5.594169 5.323418 5.230150 5.568421 26 C 3.218057 2.512300 1.526224 2.538053 3.003937 27 C 3.601038 3.567179 2.532946 3.629283 3.682709 28 C 4.234300 4.702011 3.806370 4.779163 4.685938 29 C 4.540653 5.063726 4.350788 5.133809 5.127426 30 C 4.237397 4.383097 3.849034 4.427691 4.660368 31 C 3.580526 3.107862 2.563040 3.125063 3.626181 32 H 3.131381 4.460449 5.201386 6.634747 7.614352 33 H 1.080493 2.855929 3.535327 4.813769 5.836572 34 H 4.362839 2.652019 1.924590 2.492031 3.080502 35 H 4.876497 2.751073 2.166607 1.092190 2.154724 36 H 8.143451 5.732188 5.869590 4.953869 5.684426 37 H 8.574870 6.486806 6.781612 6.303553 7.067481 38 H 10.034097 8.262226 8.511622 8.263941 8.883460 39 H 8.593548 7.243073 6.916152 7.065030 7.216648 40 H 6.843844 5.128238 4.620130 4.608395 4.789542 41 H 3.903744 3.806619 2.724865 3.871192 3.833380 42 H 5.364236 6.108258 5.433633 6.185567 6.095496 43 H 4.894554 5.066182 4.698287 5.102181 5.373537 44 H 2.736718 1.090444 2.190112 2.809536 4.228174 45 H 3.309682 1.090353 2.180550 2.760739 4.197431 46 H 6.018594 4.219298 2.780683 2.169158 1.091988 47 H 6.795561 4.715981 3.511015 2.171881 1.092396 48 H 5.800387 4.242636 2.824528 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226560 1.365979 0.000000 19 C 7.735253 6.613957 5.702606 0.000000 20 C 3.596538 2.537563 1.474726 4.227964 0.000000 21 C 4.717035 3.034936 2.503594 3.719743 1.400150 22 C 5.972984 4.411745 3.775524 2.453607 2.420846 23 C 6.316617 5.202937 4.267037 1.435577 2.792387 24 C 5.538274 4.939210 3.764735 2.454092 2.420865 25 C 4.155596 3.756542 2.486786 3.720523 1.399740 26 C 3.866617 6.243162 5.749498 10.262292 6.751203 27 C 4.882604 7.241878 6.556952 10.503537 7.366987 28 C 6.138327 8.535596 7.910975 11.839824 8.748589 29 C 6.585649 8.991107 8.552300 12.884228 9.541175 30 C 5.873823 8.213020 7.955477 12.697187 9.080823 31 C 4.527283 6.847125 6.598115 11.453775 7.747869 32 H 6.805711 8.010155 7.107156 8.880204 7.184557 33 H 5.698508 7.610853 7.192421 11.230092 8.046866 34 H 2.457996 4.200529 3.180692 7.074661 3.776453 35 H 2.119985 4.266772 4.328942 9.790780 5.699087 36 H 3.489968 1.079757 2.208545 6.611154 2.939756 37 H 4.822944 2.753661 2.729112 4.584934 2.160951 38 H 6.859848 5.077524 4.648866 2.674881 3.403761 39 H 6.179763 5.875632 4.633399 2.675719 3.403884 40 H 3.777939 4.022729 2.686190 4.594123 2.150692 41 H 4.904767 7.145213 6.286148 9.746384 6.909198 42 H 7.650924 10.058961 9.630215 13.903118 10.613172 43 H 6.517104 8.771323 8.654343 13.588196 9.854720 44 H 3.357961 5.096860 4.952265 9.789604 6.060348 45 H 2.577504 3.928657 3.507322 8.031099 4.422360 46 H 2.771918 4.807097 4.203482 8.591455 5.103859 47 H 2.697674 4.501539 4.416765 9.467760 5.611410 48 H 3.440317 5.716771 5.412947 10.250615 6.539036 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407682 1.399594 0.000000 24 C 2.788825 2.426249 1.399034 0.000000 25 C 2.414121 2.788949 2.407743 1.386147 0.000000 26 C 8.007235 9.044325 9.000910 7.907728 6.705059 27 C 8.681567 9.584505 9.342117 8.136522 7.060675 28 C 10.064776 10.967925 10.702944 9.477310 8.425746 29 C 10.819766 11.822590 11.684585 10.514509 9.381492 30 C 10.294166 11.397419 11.421926 10.345948 9.123470 31 C 8.937422 10.065007 10.149486 9.124000 7.869228 32 H 7.941141 8.373885 8.098879 7.351220 6.863873 33 H 9.045041 10.002325 10.062969 9.176689 8.129937 34 H 5.095260 5.981358 5.821135 4.711830 3.530270 35 H 6.793342 8.061552 8.386166 7.534946 6.162566 36 H 2.942456 4.261714 5.272151 5.280914 4.280850 37 H 1.084441 2.133521 3.385785 3.873025 3.401680 38 H 2.147061 1.083879 2.157195 3.407924 3.872802 39 H 3.872799 3.408043 2.156645 1.083982 2.147727 40 H 3.395357 3.872502 3.390964 2.142657 1.083569 41 H 8.242512 9.030536 8.656186 7.397854 6.423813 42 H 11.897832 12.889547 12.723614 11.533937 10.422792 43 H 11.020950 12.176369 12.284323 11.254773 9.999585 44 H 6.997712 8.150154 8.470763 7.718456 6.494146 45 H 5.340810 6.428870 6.725116 6.024425 4.851077 46 H 6.462618 7.449612 7.319991 6.160069 4.928668 47 H 6.816847 7.974097 8.116816 7.144027 5.827855 48 H 7.844596 8.946730 8.938823 7.825324 6.543195 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824978 2.428799 1.385004 0.000000 30 C 2.442929 2.786010 2.380964 1.390395 0.000000 31 C 1.394848 2.378984 2.720680 2.393945 1.384262 32 H 5.566465 5.501354 6.282328 7.050918 7.102881 33 H 3.044309 3.530718 3.905638 3.892585 3.446079 34 H 3.196985 3.608854 4.993300 5.876881 5.635214 35 H 2.757763 4.039469 4.998039 5.054793 4.098651 36 H 7.296731 8.317011 9.605656 10.030711 9.208092 37 H 8.305112 9.120069 10.488768 11.129276 10.479370 38 H 10.015612 10.600563 11.984814 12.809296 12.338404 39 H 8.135333 8.179826 9.467760 10.597856 10.570840 40 H 5.900561 6.141441 7.484886 8.489646 8.322670 41 H 2.145860 1.081632 2.146135 3.402916 3.867537 42 H 3.907953 3.404625 2.147427 1.083163 2.162387 43 H 3.410005 3.868919 3.377561 2.162368 1.083405 44 H 2.750571 3.990129 4.925294 4.984196 4.056029 45 H 3.461280 4.469456 5.690255 6.121080 5.430051 46 H 3.332369 3.678585 4.771560 5.477335 5.249574 47 H 4.010714 4.743385 5.667693 5.991345 5.427265 48 H 2.669053 3.205834 3.957394 4.272389 3.877650 31 32 33 34 35 31 C 0.000000 32 H 6.408580 0.000000 33 H 2.985763 4.162236 0.000000 34 H 4.435174 5.012084 4.928288 0.000000 35 H 2.823029 7.125925 4.723116 3.494276 0.000000 36 H 7.844612 8.823104 8.540545 5.240524 5.211903 37 H 9.100620 8.398636 9.218085 5.625627 6.805928 38 H 10.991435 9.119722 10.834885 7.002034 8.928500 39 H 9.425180 7.399872 9.455365 4.997870 8.072659 40 H 7.126315 6.512394 7.556095 2.755431 5.623731 41 H 3.366937 5.160175 4.110357 3.168642 4.522084 42 H 3.386792 7.810638 4.654679 6.930194 6.062210 43 H 2.135493 7.895936 3.966473 6.556839 4.571273 44 H 2.819345 5.160284 2.701201 3.632101 2.565149 45 H 4.112960 4.601905 3.798872 2.537832 3.069302 46 H 4.259634 7.385819 6.174172 2.651948 3.061315 47 H 4.434018 8.584179 6.758935 3.894332 2.513373 48 H 3.078337 7.835016 5.639095 3.746415 2.474089 36 37 38 39 40 36 H 0.000000 37 H 2.336544 0.000000 38 H 4.726984 2.457852 0.000000 39 H 6.291353 4.956962 4.302719 0.000000 40 H 4.746947 4.297684 4.956362 2.472532 0.000000 41 H 8.220946 8.792562 10.068901 7.338635 5.459861 42 H 11.094665 12.212359 13.880732 11.576594 9.511279 43 H 9.717258 11.122368 13.085533 11.532139 9.240408 44 H 5.987078 7.000733 8.946528 8.243138 6.076027 45 H 4.834309 5.445785 7.241038 6.599280 4.560249 46 H 5.818038 6.900185 8.476742 6.381282 4.041039 47 H 5.393578 7.007576 8.908211 7.554998 5.156815 48 H 6.714614 8.126182 9.937381 8.086546 5.700642 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950528 2.518977 0.000000 44 H 4.472762 5.981064 4.535967 0.000000 45 H 4.538775 7.176208 6.086190 1.772227 0.000000 46 H 3.518030 6.437447 6.084161 4.762078 4.409471 47 H 4.912092 6.911075 6.007942 4.909374 4.851886 48 H 3.563523 5.173850 4.576169 4.425117 4.755299 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320460 0.0729783 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5029193908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4604649740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000022 -0.000010 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 859. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000001041 0.000001992 0.000001816 2 9 -0.000001015 0.000001982 0.000002608 3 9 -0.000002876 0.000000752 0.000000532 4 8 -0.000000540 0.000000022 -0.000001535 5 7 0.000000487 -0.000000576 0.000002256 6 7 0.000003852 -0.000001662 -0.000000053 7 7 0.000000815 -0.000000378 0.000000108 8 7 0.000001990 -0.000000134 -0.000000779 9 7 -0.000000590 -0.000002667 -0.000001969 10 6 -0.000002016 -0.000003358 0.000000304 11 6 0.000002923 -0.000000072 -0.000002217 12 6 0.000000594 0.000000444 -0.000000566 13 6 0.000001908 0.000001118 -0.000000346 14 6 0.000001093 0.000000094 0.000002143 15 6 -0.000001029 0.000001228 0.000001086 16 6 -0.000003467 0.000001621 -0.000001719 17 6 0.000003111 0.000000145 -0.000000576 18 6 -0.000000511 -0.000000252 0.000004035 19 6 -0.000000095 -0.000003001 -0.000002201 20 6 0.000001203 0.000000602 -0.000001561 21 6 0.000001370 -0.000001251 -0.000003424 22 6 -0.000000087 -0.000001295 -0.000001696 23 6 -0.000000004 -0.000001750 0.000001546 24 6 -0.000001362 -0.000001429 -0.000002267 25 6 -0.000003213 0.000000918 0.000000578 26 6 -0.000000246 0.000000153 0.000001991 27 6 0.000001243 0.000000077 -0.000001286 28 6 -0.000000892 0.000000118 -0.000001935 29 6 0.000000734 -0.000000378 -0.000000017 30 6 0.000000693 0.000001691 -0.000002465 31 6 -0.000000433 0.000001348 0.000003272 32 1 0.000001552 -0.000002435 -0.000001128 33 1 0.000001278 0.000000649 0.000000431 34 1 -0.000001057 -0.000000750 0.000000692 35 1 -0.000000765 0.000001931 0.000001264 36 1 -0.000000696 0.000000719 0.000000363 37 1 0.000000723 -0.000000034 0.000000583 38 1 0.000001050 -0.000001087 -0.000000671 39 1 -0.000000847 -0.000002283 -0.000001439 40 1 -0.000000619 -0.000001201 -0.000000968 41 1 -0.000001188 -0.000000337 0.000000073 42 1 -0.000000756 0.000000998 0.000001150 43 1 -0.000000141 0.000002270 0.000001250 44 1 0.000000793 0.000002102 0.000000041 45 1 0.000001951 -0.000000526 0.000001767 46 1 -0.000002113 0.000001164 0.000000012 47 1 -0.000001949 0.000001549 0.000000318 48 1 -0.000001895 0.000001170 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004035 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003722 RMS 0.000000835 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= 1.19D-10 DEPred=-4.19D-10 R=-2.83D-01 Trust test=-2.83D-01 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00196 0.00247 0.00371 0.00457 Eigenvalues --- 0.00550 0.00765 0.00855 0.01052 0.01264 Eigenvalues --- 0.01491 0.01589 0.01751 0.01797 0.01910 Eigenvalues --- 0.01935 0.02006 0.02076 0.02133 0.02160 Eigenvalues --- 0.02176 0.02185 0.02233 0.02266 0.02297 Eigenvalues --- 0.02333 0.02400 0.02481 0.02536 0.02689 Eigenvalues --- 0.03038 0.03406 0.03489 0.03650 0.04196 Eigenvalues --- 0.04475 0.04758 0.04895 0.05183 0.05297 Eigenvalues --- 0.05463 0.05531 0.05730 0.06123 0.06879 Eigenvalues --- 0.07621 0.07861 0.08185 0.08549 0.10622 Eigenvalues --- 0.11803 0.12733 0.12961 0.13593 0.13696 Eigenvalues --- 0.13923 0.14253 0.14742 0.14823 0.15217 Eigenvalues --- 0.15547 0.15793 0.15864 0.15963 0.16470 Eigenvalues --- 0.16799 0.17283 0.18121 0.18661 0.19063 Eigenvalues --- 0.19802 0.20316 0.21021 0.21772 0.22058 Eigenvalues --- 0.22297 0.22466 0.22607 0.23001 0.23873 Eigenvalues --- 0.24263 0.24728 0.25219 0.25277 0.26665 Eigenvalues --- 0.26995 0.28661 0.29311 0.29498 0.30904 Eigenvalues --- 0.31054 0.31712 0.32604 0.32926 0.33903 Eigenvalues --- 0.34138 0.34383 0.34492 0.34981 0.35281 Eigenvalues --- 0.35417 0.35494 0.35526 0.35566 0.35615 Eigenvalues --- 0.35865 0.35960 0.36156 0.36485 0.37125 Eigenvalues --- 0.37337 0.37669 0.38334 0.38748 0.39257 Eigenvalues --- 0.40309 0.41747 0.42465 0.43067 0.43851 Eigenvalues --- 0.44795 0.45655 0.45953 0.47031 0.47176 Eigenvalues --- 0.47688 0.47911 0.48418 0.49157 0.49735 Eigenvalues --- 0.50595 0.50933 0.51225 0.53331 0.57902 Eigenvalues --- 0.60431 0.64321 1.25809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-3.67714405D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03794 0.04717 0.00778 0.89391 0.01320 Iteration 1 RMS(Cart)= 0.00007146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00001 -0.00001 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54071 0.00000 0.00001 0.00000 0.00000 2.54072 R9 2.73487 0.00000 0.00000 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 -0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00001 0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 -0.00001 0.00000 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00001 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 -0.00001 -0.00001 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78683 0.00000 -0.00001 0.00000 -0.00001 2.78681 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 0.00000 2.64590 R34 2.64513 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0.00001 0.00002 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.972051D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992574 7.929260 6.676437 2 9 0 -2.010196 10.812093 2.836345 3 9 0 2.406592 9.472912 -0.004677 4 8 0 1.072759 8.393422 4.466330 5 7 0 1.119696 11.166072 5.085599 6 7 0 2.149038 10.902449 5.922022 7 7 0 2.709424 12.540094 4.466573 8 7 0 -0.511082 7.358998 6.486033 9 7 0 3.787743 4.282254 11.980708 10 6 0 3.073339 11.750933 5.511989 11 6 0 1.474220 12.137646 4.226524 12 6 0 -0.104087 10.395708 5.143550 13 6 0 -0.064843 9.168888 4.191200 14 6 0 -1.365211 8.318867 4.371078 15 6 0 -1.373266 7.103157 3.433128 16 6 0 -1.498672 7.859579 5.799563 17 6 0 -2.208925 7.238162 8.040445 18 6 0 -0.890678 7.009086 7.765414 19 6 0 2.996803 4.745309 11.270043 20 6 0 0.109854 6.431282 8.681860 21 6 0 -0.108080 6.401553 10.064624 22 6 0 0.832780 5.846480 10.917004 23 6 0 2.017082 5.317930 10.390764 24 6 0 2.250690 5.350282 9.011751 25 6 0 1.300450 5.904171 8.168154 26 6 0 0.060046 9.652954 2.749176 27 6 0 1.185028 9.327044 1.993791 28 6 0 1.308995 9.802091 0.698344 29 6 0 0.347652 10.602785 0.104257 30 6 0 -0.780338 10.934223 0.846544 31 6 0 -0.902595 10.458351 2.140682 32 1 0 4.042195 11.806862 5.987661 33 1 0 0.810138 12.515936 3.462745 34 1 0 0.910097 7.951553 5.318878 35 1 0 -2.220236 8.956037 4.134797 36 1 0 -2.757192 7.025052 8.945910 37 1 0 -1.010892 6.829822 10.485967 38 1 0 0.658561 5.828876 11.986646 39 1 0 3.169377 4.941275 8.607099 40 1 0 1.475326 5.925770 7.099007 41 1 0 1.959281 8.707800 2.426220 42 1 0 0.479459 10.957044 -0.910814 43 1 0 -1.564396 11.557496 0.433563 44 1 0 -0.943992 11.046255 4.897739 45 1 0 -0.211431 10.060735 6.175610 46 1 0 -0.493082 6.482693 3.614068 47 1 0 -2.269030 6.500645 3.600201 48 1 0 -1.365191 7.425124 2.389408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901235 0.000000 3 F 8.727608 5.419670 0.000000 4 O 4.650479 4.243988 4.788978 0.000000 5 N 5.469779 3.870487 5.516684 2.841353 0.000000 6 N 5.987084 5.179652 6.102103 3.093967 1.352274 7 N 7.658725 5.283791 5.430596 4.457977 2.190517 8 N 2.553283 5.243227 7.423663 2.767270 4.372009 9 N 9.349259 12.644140 13.133924 8.985473 10.101879 10 C 7.263361 5.820895 6.005625 4.045813 2.083408 11 C 6.607938 3.978799 5.086568 3.773313 1.344490 12 C 4.095908 3.021560 5.801664 2.419244 1.447227 13 C 4.035430 2.884468 4.879119 1.403988 2.488339 14 C 2.848646 2.997931 5.891142 2.440969 3.846022 15 C 3.718019 3.810255 5.632190 2.952173 5.045077 16 C 1.733640 4.214221 7.179354 2.945294 4.277674 17 C 1.718208 6.316260 9.540497 4.987822 5.936271 18 C 2.539795 6.325497 8.792994 4.081106 5.338871 19 C 8.192154 11.532700 12.240011 7.956204 9.110273 20 C 3.986317 7.606324 9.485908 4.748461 6.030847 21 C 4.704679 8.678648 10.823477 6.058286 6.999912 22 C 6.078957 9.901358 11.615120 6.939431 7.898460 23 C 6.761059 10.172219 11.201821 6.741611 7.946751 24 C 6.292586 9.280203 9.915461 5.595452 7.107548 25 C 4.975567 7.967199 8.986358 4.466734 6.101018 26 C 5.264313 2.374259 3.622485 2.358098 2.978466 27 C 6.429101 3.622806 2.346778 2.645317 3.597996 28 C 7.599249 4.075314 1.344365 4.029624 4.598292 29 C 7.842092 3.614908 2.351109 4.943151 5.072191 30 C 6.921810 2.342387 3.607843 4.795049 4.651180 31 C 5.597981 1.354939 4.065018 3.684371 3.641849 32 H 8.062145 6.895781 6.635558 4.773214 3.124953 33 H 6.769492 3.354063 4.881769 4.251032 2.133451 34 H 4.132107 4.782653 5.735352 0.973933 3.229781 35 H 2.847932 2.274871 6.229762 3.357121 4.116239 36 H 2.454282 7.226788 10.619307 6.050421 6.861509 37 H 4.432645 8.681809 11.345428 6.559152 7.246133 38 H 6.777957 10.755590 12.654107 7.956356 8.736289 39 H 7.115136 9.726052 9.761161 5.784384 7.439775 40 H 4.914740 7.361746 7.994485 3.630752 5.625038 41 H 6.572012 4.511430 2.587420 2.246509 3.717567 42 H 8.876309 4.501177 2.595684 5.986471 6.034117 43 H 7.360520 2.554941 4.506250 5.764473 5.385072 44 H 4.132325 2.332588 6.142922 3.360196 2.075682 45 H 3.539600 3.866624 6.737620 2.711220 2.044943 46 H 4.209290 4.652977 5.517684 2.613253 5.167252 47 H 3.468095 4.386235 6.609914 3.937047 5.954501 48 H 4.613150 3.476686 4.914410 3.345864 5.238206 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466586 6.426012 0.000000 9 N 9.122501 11.216814 7.624808 0.000000 10 C 1.319993 1.359450 5.752036 9.906354 0.000000 11 C 2.203589 1.321104 5.646440 11.277719 2.087857 12 C 2.437084 3.601741 3.345073 9.963302 3.473963 13 C 3.301855 4.374633 2.956533 9.969857 4.273128 14 C 4.629284 5.867753 2.474655 10.037611 5.725511 15 C 5.747682 6.877256 3.182616 10.375675 6.759865 16 C 4.751826 6.433674 1.302750 8.885381 6.010709 17 C 6.075077 8.066796 2.305096 7.760353 7.393274 18 C 5.272215 7.378017 1.379619 6.862356 6.578485 19 C 8.199415 10.350288 6.482544 1.159763 9.068616 20 C 5.636162 7.864096 2.463306 5.387725 6.865057 21 C 6.520262 8.772582 3.726316 4.831174 7.711276 22 C 7.228085 9.483371 4.871056 3.508572 8.312452 23 C 7.153596 9.366698 5.079813 2.595339 8.142582 24 C 6.354788 8.518362 4.247538 3.509689 7.341214 25 C 5.545087 7.728025 2.868397 4.832474 6.662054 26 C 3.999009 4.278345 4.421823 11.311999 4.595061 27 C 4.340762 4.331526 5.189435 11.487495 4.671046 28 C 5.404005 4.863888 6.540545 12.802520 5.484713 29 C 6.097638 5.325499 7.210176 13.886448 6.163699 30 C 5.860267 5.278434 6.682707 13.750843 6.106081 31 C 4.879366 4.773898 5.351761 12.528749 5.370710 32 H 2.099122 2.151190 6.384685 9.622945 1.080775 33 H 3.231723 2.148381 6.122083 12.215373 3.147493 34 H 3.256769 5.001870 1.932129 8.131702 4.376321 35 H 5.106197 6.103858 3.316633 10.931531 6.142478 36 H 6.946165 8.964599 3.347764 7.718103 8.253536 37 H 6.884842 9.092913 4.065625 5.634825 8.101773 38 H 8.046262 10.285814 5.828042 3.490538 9.100719 39 H 6.617124 8.665885 4.887749 3.492552 7.480666 40 H 5.158151 7.225094 2.525015 5.646186 6.245381 41 H 4.131964 4.405931 4.940045 10.687234 4.474791 42 H 7.034069 6.032834 8.284953 14.889221 6.972150 43 H 6.658968 5.957869 7.441051 14.659846 6.880146 44 H 3.261391 3.970505 4.038063 10.877016 4.124660 45 H 2.518850 4.195167 2.735970 9.115010 3.753249 46 H 5.642844 6.904702 3.002735 9.652360 6.638961 47 H 6.654777 7.874677 3.486427 10.575379 7.730547 48 H 6.076262 6.861488 4.185237 11.332404 6.940006 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344172 1.553576 0.000000 14 C 4.760918 2.549591 1.563921 0.000000 15 C 5.838128 3.921384 2.560057 1.535502 0.000000 16 C 5.441911 2.967688 2.521307 1.506428 2.487552 17 C 7.219176 4.774143 4.810559 3.917145 4.684434 18 C 6.664729 4.354550 4.256966 3.669090 4.360097 19 C 10.323568 8.892493 8.891105 8.910286 9.277617 20 C 7.367096 5.318090 5.262228 4.931697 5.495476 21 C 8.336058 6.338001 6.492852 6.137828 6.787466 22 C 9.206126 7.409856 7.555168 7.334372 7.902802 23 C 9.208750 7.603712 7.589393 7.528755 7.942934 24 C 8.340840 6.779696 6.571237 6.589619 6.879438 25 C 7.377184 5.594180 5.323398 5.230133 5.568375 26 C 3.218096 2.512300 1.526221 2.538053 3.003937 27 C 3.601140 3.567190 2.532942 3.629275 3.682694 28 C 4.234403 4.702025 3.806365 4.779153 4.685916 29 C 4.540710 5.063737 4.350783 5.133804 5.127410 30 C 4.237396 4.383101 3.849034 4.427698 4.660370 31 C 3.580505 3.107853 2.563038 3.125072 3.626193 32 H 3.131377 4.460442 5.201341 6.634719 7.614309 33 H 1.080494 2.855920 3.535388 4.813793 5.836635 34 H 4.362894 2.652018 1.924596 2.492042 3.080516 35 H 4.876480 2.751058 2.166611 1.092191 2.154730 36 H 8.143468 5.732210 5.869586 4.953852 5.684375 37 H 8.574929 6.486853 6.781617 6.303544 7.067430 38 H 10.034210 8.262296 8.511637 8.263932 8.883399 39 H 8.593646 7.243106 6.916145 7.065019 7.216601 40 H 6.843870 5.128226 4.620095 4.608379 4.789508 41 H 3.903872 3.806626 2.724855 3.871174 3.833355 42 H 5.364291 6.108269 5.433628 6.185562 6.095479 43 H 4.894518 5.066185 4.698291 5.102197 5.373551 44 H 2.736679 1.090447 2.190116 2.809527 4.228166 45 H 3.309670 1.090356 2.180542 2.760733 4.197420 46 H 6.018627 4.219279 2.780667 2.169149 1.091988 47 H 6.795586 4.715975 3.511017 2.171882 1.092395 48 H 5.800441 4.242647 2.824548 2.173889 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431496 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735252 6.613941 5.702597 0.000000 20 C 3.596530 2.537559 1.474719 4.227962 0.000000 21 C 4.717026 3.034924 2.503582 3.719741 1.400148 22 C 5.972976 4.411727 3.775510 2.453611 2.420844 23 C 6.316616 5.202924 4.267029 1.435576 2.792386 24 C 5.538271 4.939199 3.764728 2.454090 2.420861 25 C 4.155590 3.756535 2.486781 3.720522 1.399735 26 C 3.866608 6.243154 5.749483 10.262294 6.751177 27 C 4.882581 7.241848 6.556914 10.503508 7.366934 28 C 6.138304 8.535569 7.910936 11.839787 8.748533 29 C 6.585636 8.991099 8.552278 12.884208 9.541136 30 C 5.873827 8.213035 7.955479 12.697196 9.080810 31 C 4.527287 6.847139 6.598119 11.453793 7.747861 32 H 6.805706 8.010209 7.107200 8.880424 7.184628 33 H 5.698507 7.610846 7.192436 11.230229 8.046899 34 H 2.457984 4.200494 3.180656 7.074653 3.776409 35 H 2.119981 4.266768 4.328941 9.790784 5.699078 36 H 3.489958 1.079759 2.208552 6.611148 2.939769 37 H 4.822936 2.753653 2.729102 4.584930 2.160951 38 H 6.859840 5.077505 4.648852 2.674886 3.403759 39 H 6.179761 5.875621 4.633392 2.675715 3.403879 40 H 3.777941 4.022733 2.686196 4.594118 2.150693 41 H 4.904728 7.145159 6.286087 9.746332 6.909121 42 H 7.650911 10.058952 9.630191 13.903091 10.613130 43 H 6.517120 8.771357 8.654361 13.588219 9.854724 44 H 3.357955 5.096884 4.952286 9.789691 6.060375 45 H 2.577496 3.928678 3.507337 8.031175 4.422380 46 H 2.771897 4.807043 4.203432 8.591376 5.103792 47 H 2.697655 4.501478 4.416714 9.467664 5.611342 48 H 3.440309 5.716735 5.412919 10.250564 6.538993 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407679 1.399594 0.000000 24 C 2.788818 2.426246 1.399034 0.000000 25 C 2.414114 2.788946 2.407745 1.386147 0.000000 26 C 8.007225 9.044323 9.000905 7.907702 6.705020 27 C 8.681531 9.584474 9.342081 8.136464 7.060605 28 C 10.064739 10.967892 10.702901 9.477243 8.425670 29 C 10.819749 11.822576 11.684559 10.514457 9.381430 30 C 10.294175 11.397432 11.421929 10.345924 9.123436 31 C 8.937434 10.065024 10.149497 9.123988 7.869204 32 H 7.941271 8.374063 8.099052 7.351329 6.863925 33 H 9.045088 10.002407 10.063074 9.176778 8.129988 34 H 5.095223 5.981332 5.821118 4.711806 3.530230 35 H 6.793338 8.061550 8.386168 7.534941 6.162555 36 H 2.942459 4.261707 5.272149 5.280916 4.280857 37 H 1.084441 2.133513 3.385779 3.873018 3.401674 38 H 2.147059 1.083879 2.157193 3.407921 3.872799 39 H 3.872792 3.408041 2.156645 1.083982 2.147727 40 H 3.395354 3.872500 3.390964 2.142654 1.083570 41 H 8.242450 9.030481 8.656127 7.397775 6.423722 42 H 11.897813 12.889530 12.723583 11.533878 10.422726 43 H 11.020977 12.176399 12.284340 11.254763 9.999566 44 H 6.997765 8.150223 8.470832 7.718497 6.494164 45 H 5.340855 6.428930 6.725176 6.024459 4.851086 46 H 6.462545 7.449534 7.319918 6.160001 4.928605 47 H 6.816765 7.974005 8.116730 7.143953 5.827792 48 H 7.844550 8.946680 8.938777 7.825279 6.543153 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380966 1.390397 0.000000 31 C 1.394850 2.378992 2.720689 2.393952 1.384267 32 H 5.566383 5.501264 6.282227 7.050809 7.102775 33 H 3.044419 3.530920 3.905858 3.892748 3.446148 34 H 3.196986 3.608845 4.993289 5.876874 5.635216 35 H 2.757775 4.039477 4.998048 5.054807 4.098674 36 H 7.296726 8.316984 9.605632 10.030706 9.208111 37 H 8.305114 9.120046 10.488747 11.129277 10.479396 38 H 10.015619 10.600542 11.984792 12.809295 12.338430 39 H 8.135301 8.179759 9.467680 10.597790 10.570804 40 H 5.900504 6.141349 7.484786 8.489561 8.322615 41 H 2.145858 1.081631 2.146136 3.402915 3.867538 42 H 3.907951 3.404623 2.147426 1.083163 2.162386 43 H 3.410008 3.868922 3.377562 2.162369 1.083405 44 H 2.750582 3.990153 4.925323 4.984223 4.056047 45 H 3.461276 4.469453 5.690258 6.121088 5.430063 46 H 3.332347 3.678544 4.771512 5.477295 5.249555 47 H 4.010722 4.743375 5.667679 5.991344 5.427288 48 H 2.669075 3.205843 3.957390 4.272385 3.877662 31 32 33 34 35 31 C 0.000000 32 H 6.408485 0.000000 33 H 2.985793 4.162233 0.000000 34 H 4.435179 5.012057 4.928368 0.000000 35 H 2.823051 7.125893 4.723102 3.494284 0.000000 36 H 7.844628 8.823186 8.540535 5.240494 5.211894 37 H 9.100644 8.398772 9.218118 5.625593 6.805929 38 H 10.991462 9.119929 10.834972 7.002011 8.928501 39 H 9.425159 7.399969 9.455468 4.997852 8.072653 40 H 7.126274 6.512384 7.556134 2.755384 5.623721 41 H 3.366941 5.160095 4.110573 3.168622 4.522081 42 H 3.386797 7.810522 4.654838 6.930186 6.062224 43 H 2.135499 7.895825 3.966479 6.556846 4.571306 44 H 2.819345 5.160283 2.701137 3.632104 2.565130 45 H 4.112961 4.601915 3.798849 2.537807 3.069295 46 H 4.259627 7.385760 6.174245 2.651950 3.061315 47 H 4.434048 8.584140 6.758986 3.894333 2.513389 48 H 3.078364 7.834978 5.639191 3.746446 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336548 0.000000 38 H 4.726973 2.457844 0.000000 39 H 6.291355 4.956955 4.302716 0.000000 40 H 4.746966 4.297684 4.956360 2.472525 0.000000 41 H 8.220895 8.792511 10.068854 7.338550 5.459748 42 H 11.094660 12.212360 13.880729 11.576520 9.511188 43 H 9.717296 11.122414 13.085577 11.532115 9.240367 44 H 5.987108 7.000791 8.946609 8.243175 6.076022 45 H 4.834339 5.445835 7.241108 6.599309 4.560236 46 H 5.817979 6.900117 8.476663 6.381218 4.040989 47 H 5.393505 7.007499 8.908114 7.554928 5.156775 48 H 6.714569 8.126142 9.937331 8.086501 5.700607 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472781 5.981092 4.535982 0.000000 45 H 4.538761 7.176218 6.086206 1.772244 0.000000 46 H 3.517978 6.437407 6.084155 4.762061 4.409445 47 H 4.912065 6.911074 6.007982 4.909369 4.851874 48 H 3.563527 5.173843 4.576189 4.425124 4.755306 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774413 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320459 0.0729778 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5042522236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4617978108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000074 0.000004 -0.000006 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2357 1319. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001336 0.000000653 0.000001052 2 9 0.000001126 0.000001457 0.000001220 3 9 -0.000000386 -0.000000425 -0.000001195 4 8 0.000000437 0.000001267 -0.000004369 5 7 0.000001297 -0.000000935 0.000001209 6 7 -0.000000511 0.000000356 -0.000002592 7 7 0.000003670 -0.000000531 0.000000922 8 7 -0.000003262 -0.000000598 0.000001480 9 7 -0.000001672 -0.000001897 -0.000003925 10 6 0.000002518 -0.000001782 -0.000001201 11 6 0.000000477 -0.000002005 0.000000248 12 6 -0.000000035 0.000000832 0.000001647 13 6 0.000001064 -0.000000243 0.000000642 14 6 0.000001549 0.000002688 -0.000000413 15 6 -0.000000819 0.000000561 0.000000035 16 6 -0.000000313 0.000000774 0.000000233 17 6 -0.000000583 0.000001157 0.000003035 18 6 -0.000000375 0.000001583 -0.000001549 19 6 0.000000853 -0.000003408 0.000001178 20 6 -0.000000432 -0.000000307 0.000001149 21 6 -0.000000913 -0.000000273 -0.000001630 22 6 0.000002893 -0.000002076 0.000001009 23 6 0.000000152 -0.000002096 -0.000001385 24 6 -0.000000850 -0.000001635 -0.000001163 25 6 0.000000411 -0.000000771 -0.000002027 26 6 -0.000000439 0.000001554 0.000000394 27 6 -0.000001948 0.000000895 0.000000054 28 6 -0.000001746 0.000000864 -0.000000455 29 6 -0.000002104 0.000001508 0.000000910 30 6 0.000000511 0.000000853 0.000001314 31 6 0.000001329 0.000000354 -0.000000905 32 1 0.000002221 -0.000001731 -0.000000213 33 1 0.000001676 0.000000233 0.000000631 34 1 -0.000002300 -0.000001204 0.000001581 35 1 -0.000000140 0.000001526 0.000000585 36 1 0.000001352 0.000000617 0.000000151 37 1 0.000000399 0.000000016 -0.000000022 38 1 0.000000658 -0.000001252 -0.000000721 39 1 -0.000000702 -0.000002240 -0.000001541 40 1 -0.000001368 -0.000001047 -0.000000384 41 1 -0.000000452 -0.000000738 -0.000000027 42 1 -0.000000736 0.000000910 0.000000827 43 1 0.000000014 0.000001695 0.000001288 44 1 0.000001725 -0.000000289 0.000001649 45 1 0.000000349 0.000000989 0.000000148 46 1 -0.000001855 0.000000747 -0.000000484 47 1 -0.000002480 0.000001541 0.000000630 48 1 -0.000001595 0.000001851 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004369 RMS 0.000001408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002747 RMS 0.000000679 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= -5.41D-11 DEPred=-5.97D-10 R= 9.06D-02 Trust test= 9.06D-02 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00182 0.00215 0.00340 0.00404 0.00493 Eigenvalues --- 0.00781 0.00812 0.00861 0.01260 0.01447 Eigenvalues --- 0.01613 0.01726 0.01800 0.01859 0.01926 Eigenvalues --- 0.01942 0.02048 0.02080 0.02148 0.02178 Eigenvalues --- 0.02181 0.02196 0.02272 0.02294 0.02321 Eigenvalues --- 0.02390 0.02412 0.02500 0.02662 0.02696 Eigenvalues --- 0.03188 0.03439 0.03663 0.03871 0.04389 Eigenvalues --- 0.04569 0.04685 0.05016 0.05202 0.05347 Eigenvalues --- 0.05467 0.05617 0.05782 0.06345 0.06729 Eigenvalues --- 0.07799 0.07935 0.08182 0.08688 0.11458 Eigenvalues --- 0.11855 0.12837 0.13077 0.13447 0.13796 Eigenvalues --- 0.14110 0.14587 0.14799 0.14899 0.15489 Eigenvalues --- 0.15613 0.15874 0.15904 0.16188 0.16564 Eigenvalues --- 0.17155 0.17680 0.18024 0.18714 0.19361 Eigenvalues --- 0.20042 0.20896 0.21713 0.22018 0.22201 Eigenvalues --- 0.22415 0.22439 0.23083 0.23237 0.23949 Eigenvalues --- 0.24301 0.24736 0.25429 0.26258 0.26740 Eigenvalues --- 0.27736 0.28865 0.29045 0.29888 0.30968 Eigenvalues --- 0.31572 0.32211 0.32764 0.33556 0.34087 Eigenvalues --- 0.34325 0.34396 0.34811 0.34936 0.35347 Eigenvalues --- 0.35452 0.35526 0.35569 0.35621 0.35726 Eigenvalues --- 0.35887 0.36211 0.36252 0.36689 0.37079 Eigenvalues --- 0.37473 0.37759 0.38328 0.39233 0.39628 Eigenvalues --- 0.40700 0.42188 0.42705 0.43152 0.44749 Eigenvalues --- 0.45047 0.45769 0.46029 0.47198 0.47427 Eigenvalues --- 0.47755 0.48557 0.49037 0.49560 0.50199 Eigenvalues --- 0.50887 0.51218 0.51646 0.54124 0.58072 Eigenvalues --- 0.60353 0.65681 1.27866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-2.27679327D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.14008 0.09587 0.13731 0.00349 0.62326 Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55543 0.00000 -0.00001 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00001 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 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3.07057 D32 -1.09640 0.00000 -0.00001 0.00000 -0.00001 -1.09641 D33 3.07302 0.00000 0.00000 0.00000 0.00000 3.07301 D34 -1.08762 0.00000 0.00000 0.00000 0.00000 -1.08763 D35 1.02859 0.00000 -0.00001 0.00000 -0.00001 1.02858 D36 -1.11493 0.00000 -0.00001 0.00000 -0.00001 -1.11494 D37 1.00761 0.00000 -0.00001 0.00000 -0.00001 1.00760 D38 3.12382 0.00000 -0.00001 0.00000 -0.00001 3.12381 D39 -1.04022 0.00000 0.00000 0.00001 0.00001 -1.04022 D40 1.09153 0.00000 0.00001 0.00000 0.00001 1.09155 D41 -3.12862 0.00000 0.00001 0.00000 0.00001 -3.12861 D42 3.12968 0.00000 0.00000 0.00001 0.00000 3.12968 D43 -1.02175 0.00000 0.00001 0.00000 0.00001 -1.02174 D44 1.04128 0.00000 0.00000 0.00000 0.00001 1.04129 D45 1.02522 0.00000 0.00000 0.00000 0.00001 1.02523 D46 -3.12621 0.00000 0.00001 0.00000 0.00001 -3.12620 D47 -1.06318 0.00000 0.00001 0.00000 0.00001 -1.06316 D48 -0.02970 0.00000 -0.00002 0.00000 -0.00002 -0.02972 D49 -3.13884 0.00000 -0.00002 0.00000 -0.00002 -3.13887 D50 2.04278 0.00000 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D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D71 3.10414 0.00000 -0.00002 0.00000 -0.00002 3.10412 D72 -0.02654 0.00000 -0.00002 0.00000 -0.00002 -0.02656 D73 2.83226 0.00000 -0.00003 0.00000 -0.00002 2.83223 D74 -0.30733 0.00000 -0.00003 0.00000 -0.00002 -0.30735 D75 -0.32075 0.00000 -0.00002 0.00000 -0.00003 -0.32077 D76 2.82285 0.00000 -0.00002 0.00000 -0.00003 2.82282 D77 3.13208 0.00000 0.00000 0.00000 0.00000 3.13209 D78 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02835 D79 -0.01150 0.00000 0.00001 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D82 -0.00035 0.00000 -0.00001 0.00000 -0.00001 -0.00035 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13914 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00001 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00001 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13858 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02270 0.00000 0.00001 0.00000 0.00001 -0.02269 D106 3.10818 0.00000 0.00000 0.00001 0.00000 3.10819 D107 -3.13281 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 -0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000040 0.000004 NO Predicted change in Energy=-3.072808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992573 7.929254 6.676432 2 9 0 -2.010212 10.812059 2.836347 3 9 0 2.406610 9.472999 -0.004674 4 8 0 1.072759 8.393405 4.466310 5 7 0 1.119689 11.166050 5.085615 6 7 0 2.149017 10.902424 5.922048 7 7 0 2.709442 12.540048 4.466595 8 7 0 -0.511091 7.358974 6.486019 9 7 0 3.787752 4.282287 11.980715 10 6 0 3.073335 11.750891 5.512021 11 6 0 1.474236 12.137609 4.226533 12 6 0 -0.104096 10.395686 5.143555 13 6 0 -0.064842 9.168874 4.191191 14 6 0 -1.365207 8.318848 4.371061 15 6 0 -1.373263 7.103142 3.433103 16 6 0 -1.498678 7.859557 5.799546 17 6 0 -2.208919 7.238176 8.040448 18 6 0 -0.890677 7.009088 7.765408 19 6 0 2.996806 4.745337 11.270055 20 6 0 0.109857 6.431291 8.681859 21 6 0 -0.108055 6.401614 10.064627 22 6 0 0.832809 5.846550 10.917012 23 6 0 2.017086 5.317950 10.390770 24 6 0 2.250671 5.350246 9.011750 25 6 0 1.300433 5.904133 8.168150 26 6 0 0.060048 9.652959 2.749173 27 6 0 1.185039 9.327082 1.993789 28 6 0 1.309001 9.802146 0.698347 29 6 0 0.347643 10.602825 0.104265 30 6 0 -0.780355 10.934231 0.846551 31 6 0 -0.902604 10.458342 2.140682 32 1 0 4.042183 11.806819 5.987712 33 1 0 0.810168 12.515903 3.462742 34 1 0 0.910079 7.951515 5.318847 35 1 0 -2.220232 8.956016 4.134776 36 1 0 -2.757177 7.025068 8.945918 37 1 0 -1.010850 6.829922 10.485968 38 1 0 0.658607 5.828991 11.986657 39 1 0 3.169341 4.941200 8.607098 40 1 0 1.475286 5.925688 7.098999 41 1 0 1.959304 8.707849 2.426216 42 1 0 0.479448 10.957099 -0.910801 43 1 0 -1.564426 11.557489 0.433576 44 1 0 -0.944000 11.046230 4.897742 45 1 0 -0.211451 10.060712 6.175612 46 1 0 -0.493089 6.482665 3.614043 47 1 0 -2.269039 6.500642 3.600163 48 1 0 -1.365175 7.425122 2.389389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901209 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650484 4.243981 4.788984 0.000000 5 N 5.469756 3.870503 5.516668 2.841355 0.000000 6 N 5.987051 5.179662 6.102101 3.093975 1.352271 7 N 7.658705 5.283823 5.430538 4.457956 2.190519 8 N 2.553278 5.243211 7.423690 2.767283 4.372001 9 N 9.349256 12.644120 13.133948 8.985475 10.101839 10 C 7.263332 5.820918 6.005600 4.045804 2.083410 11 C 6.607922 3.978828 5.086509 3.773293 1.344490 12 C 4.095888 3.021564 5.801659 2.419251 1.447227 13 C 4.035429 2.884463 4.879123 1.403986 2.488336 14 C 2.848656 2.997912 5.891156 2.440965 3.846017 15 C 3.718038 3.810234 5.632226 2.952172 5.045079 16 C 1.733640 4.214200 7.179376 2.945302 4.277667 17 C 1.718209 6.316233 9.540520 4.987828 5.936233 18 C 2.539792 6.325471 8.793016 4.081111 5.338838 19 C 8.192152 11.532683 12.240042 7.956212 9.110237 20 C 3.986314 7.606302 9.485932 4.748466 6.030810 21 C 4.704677 8.678608 10.823482 6.058276 6.999840 22 C 6.078957 9.901323 11.615128 6.939424 7.898390 23 C 6.761057 10.172200 11.201848 6.741617 7.946713 24 C 6.292582 9.280201 9.915509 5.595474 7.107547 25 C 4.975563 7.967197 8.986405 4.466759 6.101021 26 C 5.264315 2.374255 3.622487 2.358096 2.978463 27 C 6.429114 3.622801 2.346781 2.645320 3.597980 28 C 7.599261 4.075309 1.344366 4.029628 4.598282 29 C 7.842092 3.614904 2.351110 4.943153 5.072192 30 C 6.921799 2.342384 3.607842 4.795047 4.651191 31 C 5.597971 1.354939 4.065015 3.684368 3.641860 32 H 8.062111 6.895805 6.635548 4.773210 3.124954 33 H 6.769489 3.354101 4.881686 4.251010 2.133453 34 H 4.132097 4.782637 5.735363 0.973936 3.229793 35 H 2.847941 2.274845 6.229766 3.357117 4.116238 36 H 2.454288 7.226763 10.619329 6.050425 6.861469 37 H 4.432642 8.681753 11.345415 6.559130 7.246034 38 H 6.777957 10.755544 12.654103 7.956341 8.736199 39 H 7.115133 9.726064 9.761228 5.784420 7.439803 40 H 4.914733 7.361761 7.994557 3.630800 5.625083 41 H 6.572033 4.511425 2.587424 2.246512 3.717540 42 H 8.876309 4.501173 2.595683 5.986473 6.034117 43 H 7.360499 2.554937 4.506250 5.764470 5.385087 44 H 4.132303 2.332593 6.142908 3.360198 2.075684 45 H 3.539572 3.866620 6.737624 2.711240 2.044945 46 H 4.209307 4.652969 5.517741 2.613267 5.167269 47 H 3.468122 4.386197 6.609951 3.937052 5.954500 48 H 4.613168 3.476663 4.914437 3.345847 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466573 6.425996 0.000000 9 N 9.122451 11.216745 7.624810 0.000000 10 C 1.319993 1.359449 5.752018 9.906283 0.000000 11 C 2.203585 1.321106 5.646428 11.277668 2.087858 12 C 2.437079 3.601743 3.345067 9.963277 3.473962 13 C 3.301853 4.374621 2.956537 9.969849 4.273120 14 C 4.629276 5.867744 2.474656 10.037612 5.725501 15 C 5.747682 6.877247 3.182623 10.375691 6.759860 16 C 4.751813 6.433664 1.302750 8.885384 6.010695 17 C 6.075026 8.066756 2.305095 7.760350 7.393223 18 C 5.272170 7.377976 1.379616 6.862357 6.578437 19 C 8.199368 10.350225 6.482548 1.159762 9.068550 20 C 5.636113 7.864045 2.463308 5.387724 6.865000 21 C 6.520170 8.772492 3.726313 4.831176 7.711175 22 C 7.227996 9.483277 4.871056 3.508571 8.312348 23 C 7.153546 9.366637 5.079816 2.595338 8.142517 24 C 6.354783 8.518342 4.247544 3.509687 7.341195 25 C 5.545086 7.728013 2.868404 4.832473 6.662041 26 C 3.999011 4.278330 4.421831 11.311996 4.595057 27 C 4.340757 4.331480 5.189454 11.487504 4.671024 28 C 5.404007 4.863850 6.540564 12.802534 5.484701 29 C 6.097648 5.325491 7.210186 13.886455 6.163707 30 C 5.860282 5.278452 6.682707 13.750839 6.106102 31 C 4.879378 4.773913 5.351758 12.528741 5.370726 32 H 2.099123 2.151191 6.384664 9.622858 1.080776 33 H 3.231720 2.148382 6.122078 12.215330 3.147493 34 H 3.256790 5.001867 1.932128 8.131711 4.376328 35 H 5.106191 6.103857 3.316633 10.931531 6.142474 36 H 6.946108 8.964555 3.347760 7.718091 8.253479 37 H 6.884722 9.092797 4.065617 5.634829 8.101645 38 H 8.046150 10.285696 5.828040 3.490541 9.100589 39 H 6.617156 8.665897 4.887759 3.492547 7.480683 40 H 5.158201 7.225127 2.525024 5.646186 6.245419 41 H 4.131948 4.405860 4.940072 10.687248 4.474747 42 H 7.034079 6.032826 8.284963 14.889230 6.972159 43 H 6.658986 5.957903 7.441043 14.659836 6.880177 44 H 3.261386 3.970518 4.038055 10.876990 4.124665 45 H 2.518846 4.195171 2.735968 9.114990 3.753249 46 H 5.642861 6.904704 3.002747 9.652381 6.638969 47 H 6.654777 7.874668 3.486443 10.575418 7.730542 48 H 6.076253 6.861468 4.185238 11.332414 6.939991 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344159 1.553578 0.000000 14 C 4.760910 2.549589 1.563920 0.000000 15 C 5.838120 3.921387 2.560061 1.535503 0.000000 16 C 5.441904 2.967682 2.521310 1.506431 2.487558 17 C 7.219143 4.774112 4.810555 3.917156 4.684462 18 C 6.664696 4.354523 4.256960 3.669093 4.360115 19 C 10.323522 8.892471 8.891101 8.910290 9.277638 20 C 7.367058 5.318064 5.262222 4.931701 5.495495 21 C 8.335984 6.337947 6.492830 6.137826 6.787488 22 C 9.206051 7.409807 7.555149 7.334372 7.902827 23 C 9.208705 7.603689 7.589388 7.528758 7.942953 24 C 8.340831 6.779700 6.571248 6.589626 6.879451 25 C 7.377180 5.594187 5.323411 5.230141 5.568387 26 C 3.218074 2.512300 1.526221 2.538055 3.003949 27 C 3.601089 3.567185 2.532944 3.629286 3.682723 28 C 4.234358 4.702021 3.806368 4.779162 4.685943 29 C 4.540690 5.063736 4.350785 5.133805 5.127423 30 C 4.237402 4.383104 3.849034 4.427691 4.660368 31 C 3.580514 3.107859 2.563037 3.125064 3.626188 32 H 3.131378 4.460440 5.201336 6.634709 7.614306 33 H 1.080494 2.855928 3.535376 4.813789 5.836628 34 H 4.362890 2.652027 1.924588 2.492019 3.080490 35 H 4.876479 2.751058 2.166610 1.092191 2.154726 36 H 8.143435 5.732179 5.869583 4.953864 5.684403 37 H 8.574831 6.486775 6.781581 6.303535 7.067452 38 H 10.034114 8.262232 8.511609 8.263929 8.883425 39 H 8.593663 7.243131 6.916170 7.065030 7.216611 40 H 6.843905 5.128264 4.620129 4.608391 4.789512 41 H 3.903804 3.806618 2.724857 3.871190 3.833394 42 H 5.364271 6.108267 5.433629 6.185562 6.095492 43 H 4.894540 5.066187 4.698288 5.102183 5.373539 44 H 2.736694 1.090445 2.190114 2.809523 4.228165 45 H 3.309676 1.090356 2.180550 2.760733 4.197425 46 H 6.018630 4.219295 2.780686 2.169155 1.091988 47 H 6.795575 4.715974 3.511020 2.171882 1.092396 48 H 5.800421 4.242641 2.824540 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613938 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717026 3.034923 2.503583 3.719741 1.400147 22 C 5.972980 4.411729 3.775514 2.453608 2.420845 23 C 6.316620 5.202922 4.267031 1.435576 2.792387 24 C 5.538277 4.939195 3.764729 2.454093 2.420861 25 C 4.155597 3.756531 2.486782 3.720525 1.399736 26 C 3.866613 6.243155 5.749482 10.262296 6.751177 27 C 4.882597 7.241862 6.556926 10.503523 7.366947 28 C 6.138318 8.535582 7.910949 11.839806 8.748547 29 C 6.585640 8.991100 8.552280 12.884219 9.541141 30 C 5.873821 8.213025 7.955470 12.697196 9.080804 31 C 4.527281 6.847129 6.598109 11.453789 7.747852 32 H 6.805691 8.010150 7.107146 8.880343 7.184561 33 H 5.698507 7.610826 7.192413 11.230191 8.046870 34 H 2.457975 4.200490 3.180653 7.074665 3.776412 35 H 2.119982 4.266776 4.328942 9.790787 5.699081 36 H 3.489963 1.079758 2.208548 6.611135 2.939759 37 H 4.822931 2.753653 2.729100 4.584931 2.160949 38 H 6.859841 5.077506 4.648855 2.674882 3.403760 39 H 6.179770 5.875617 4.633395 2.675718 3.403880 40 H 3.777947 4.022725 2.686193 4.594122 2.150692 41 H 4.904752 7.145182 6.286107 9.746353 6.909142 42 H 7.650915 10.058954 9.630194 13.903105 10.613136 43 H 6.517106 8.771337 8.654343 13.588213 9.854710 44 H 3.357947 5.096852 4.952259 9.789667 6.060349 45 H 2.577492 3.928639 3.507308 8.031157 4.422354 46 H 2.771906 4.807071 4.203454 8.591402 5.103816 47 H 2.697664 4.501523 4.416749 9.467706 5.611381 48 H 3.440310 5.716759 5.412931 10.250578 6.539006 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007207 9.044308 9.000906 7.907720 6.705040 27 C 8.681525 9.584471 9.342094 8.136496 7.060639 28 C 10.064734 10.967890 10.702918 9.477280 8.425707 29 C 10.819734 11.822565 11.684568 10.514485 9.381459 30 C 10.294150 11.397411 11.421926 10.345941 9.123452 31 C 8.937407 10.065001 10.149491 9.123999 7.869216 32 H 7.941156 8.373941 8.098972 7.351303 6.863906 33 H 9.045028 10.002345 10.063038 9.176773 8.129989 34 H 5.095215 5.981330 5.821128 4.711828 3.530252 35 H 6.793334 8.061549 8.386170 7.534947 6.162563 36 H 2.942456 4.261704 5.272138 5.280900 4.280843 37 H 1.084442 2.133518 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390965 2.142655 1.083569 41 H 8.242451 9.030484 8.656146 7.397814 6.423763 42 H 11.897798 12.889520 12.723593 11.533908 10.422755 43 H 11.020944 12.176371 12.284331 11.254773 9.999574 44 H 6.997711 8.150174 8.470807 7.718499 6.494167 45 H 5.340798 6.428882 6.725156 6.024468 4.851098 46 H 6.462573 7.449564 7.319943 6.160019 4.928621 47 H 6.816814 7.974057 8.116771 7.143981 5.827818 48 H 7.844565 8.946697 8.938790 7.825288 6.543161 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566385 5.501253 6.282227 7.050828 7.102804 33 H 3.044389 3.530854 3.905790 3.892707 3.446144 34 H 3.196981 3.608850 4.993295 5.876874 5.635210 35 H 2.757771 4.039479 4.998047 5.054798 4.098659 36 H 7.296726 8.316997 9.605644 10.030707 9.208101 37 H 8.305080 9.120024 10.488725 11.129243 10.479353 38 H 10.015594 10.600527 11.984778 12.809272 12.338397 39 H 8.135334 8.179809 9.467735 10.597838 10.570838 40 H 5.900546 6.141408 7.484846 8.489612 8.322652 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750575 3.990140 4.925310 4.984212 4.056042 45 H 3.461280 4.469456 5.690261 6.121089 5.430063 46 H 3.332375 3.678593 4.771558 5.477325 5.249569 47 H 4.010728 4.743402 5.667701 5.991347 5.427271 48 H 2.669075 3.205861 3.957408 4.272392 3.877654 31 32 33 34 35 31 C 0.000000 32 H 6.408506 0.000000 33 H 2.985798 4.162234 0.000000 34 H 4.435170 5.012067 4.928360 0.000000 35 H 2.823037 7.125889 4.723108 3.494266 0.000000 36 H 7.844619 8.823119 8.540517 5.240488 5.211905 37 H 9.100601 8.398628 9.218035 5.625574 6.805918 38 H 10.991428 9.119778 10.834892 7.002002 8.928496 39 H 9.425186 7.399984 9.455486 4.997886 8.072665 40 H 7.126305 6.512421 7.556168 2.755427 5.623732 41 H 3.366938 5.160063 4.110495 3.168631 4.522088 42 H 3.386794 7.810543 4.654796 6.930186 6.062215 43 H 2.135496 7.895863 3.966498 6.556836 4.571283 44 H 2.819345 5.160286 2.701160 3.632107 2.565128 45 H 4.112962 4.601913 3.798859 2.537831 3.069294 46 H 4.259636 7.385771 6.174247 2.651935 3.061315 47 H 4.434030 8.584138 6.758976 3.894317 2.513375 48 H 3.078352 7.834967 5.639171 3.746411 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336555 0.000000 38 H 4.726973 2.457849 0.000000 39 H 6.291337 4.956957 4.302717 0.000000 40 H 4.746945 4.297682 4.956361 2.472530 0.000000 41 H 8.220915 8.792498 10.068846 7.338606 5.459816 42 H 11.094661 12.212326 13.880706 11.576570 9.511240 43 H 9.717276 11.122361 13.085536 11.532142 9.240395 44 H 5.987077 7.000714 8.946544 8.243197 6.076054 45 H 4.834299 5.445752 7.241043 6.599340 4.560280 46 H 5.818005 6.900146 8.476695 6.381231 4.040995 47 H 5.393551 7.007551 8.908171 7.554948 5.156782 48 H 6.714595 8.126155 9.937348 8.086508 5.700610 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472766 5.981080 4.535978 0.000000 45 H 4.538764 7.176217 6.086203 1.772237 0.000000 46 H 3.518040 6.437437 6.084158 4.762072 4.409464 47 H 4.912107 6.911077 6.007949 4.909360 4.851877 48 H 3.563552 5.173851 4.576173 4.425115 4.755302 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5056402123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4631857639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000055 0.000009 -0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3645 3466. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3645 3466. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000023 0.000001538 0.000001076 2 9 0.000000345 0.000001784 0.000001136 3 9 -0.000001227 -0.000000171 -0.000000580 4 8 -0.000000331 -0.000000187 -0.000000293 5 7 0.000001194 -0.000000232 0.000000088 6 7 0.000001545 -0.000001235 -0.000000167 7 7 0.000001846 -0.000001067 -0.000000248 8 7 -0.000000433 0.000000353 0.000000074 9 7 -0.000000104 -0.000002943 -0.000001854 10 6 0.000001699 -0.000001392 -0.000000262 11 6 0.000001645 -0.000000505 0.000000481 12 6 0.000000863 0.000000209 0.000000354 13 6 -0.000000207 0.000000537 0.000000202 14 6 -0.000000452 0.000001090 0.000000521 15 6 -0.000001412 0.000001315 0.000000333 16 6 -0.000000053 0.000000833 0.000000517 17 6 0.000000022 0.000000936 0.000000523 18 6 0.000000060 0.000000169 0.000000159 19 6 -0.000000030 -0.000002616 -0.000001575 20 6 -0.000000076 -0.000000385 -0.000000261 21 6 0.000000428 -0.000000510 -0.000000242 22 6 0.000000298 -0.000001209 -0.000000628 23 6 -0.000000154 -0.000001703 -0.000001120 24 6 -0.000000472 -0.000001653 -0.000001276 25 6 -0.000000538 -0.000001029 -0.000000743 26 6 -0.000000346 0.000000606 0.000000320 27 6 -0.000000684 0.000000135 -0.000000175 28 6 -0.000000974 0.000000271 0.000000082 29 6 -0.000000651 0.000000956 0.000000342 30 6 -0.000000248 0.000001494 0.000000752 31 6 -0.000000026 0.000001122 0.000000779 32 1 0.000001980 -0.000002087 -0.000000658 33 1 0.000001481 0.000000096 0.000000569 34 1 -0.000000301 -0.000000286 -0.000000207 35 1 -0.000000163 0.000001597 0.000000935 36 1 0.000000343 0.000001062 0.000000774 37 1 0.000000727 -0.000000186 0.000000194 38 1 0.000000707 -0.000001342 -0.000000570 39 1 -0.000000886 -0.000002090 -0.000001567 40 1 -0.000000821 -0.000000888 -0.000000854 41 1 -0.000000935 -0.000000335 -0.000000568 42 1 -0.000000829 0.000001018 0.000000346 43 1 -0.000000048 0.000001926 0.000001162 44 1 0.000001141 0.000000759 0.000000921 45 1 0.000001112 0.000000232 0.000000430 46 1 -0.000001745 0.000000792 -0.000000082 47 1 -0.000001702 0.000001736 0.000000521 48 1 -0.000001612 0.000001482 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002943 RMS 0.000000978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000280 RMS 0.000000058 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 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -3.97D-10 DEPred=-3.07D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00149 0.00200 0.00251 0.00317 Eigenvalues --- 0.00405 0.00701 0.00828 0.00889 0.00943 Eigenvalues --- 0.01161 0.01467 0.01610 0.01773 0.01830 Eigenvalues --- 0.01862 0.01927 0.02049 0.02062 0.02112 Eigenvalues --- 0.02128 0.02157 0.02173 0.02188 0.02214 Eigenvalues --- 0.02325 0.02394 0.02424 0.02547 0.02561 Eigenvalues --- 0.02719 0.03007 0.03605 0.03754 0.04026 Eigenvalues --- 0.04409 0.04439 0.04723 0.04781 0.05204 Eigenvalues --- 0.05350 0.05612 0.05814 0.06040 0.06811 Eigenvalues --- 0.06942 0.07689 0.08231 0.08524 0.09913 Eigenvalues --- 0.10805 0.12431 0.12654 0.12842 0.13403 Eigenvalues --- 0.13900 0.14081 0.14631 0.14654 0.15153 Eigenvalues --- 0.15215 0.15566 0.15760 0.15944 0.15979 Eigenvalues --- 0.16354 0.16696 0.16859 0.17285 0.18365 Eigenvalues --- 0.19277 0.20171 0.20825 0.21394 0.21724 Eigenvalues --- 0.21883 0.22333 0.22457 0.22981 0.23300 Eigenvalues --- 0.24264 0.24476 0.24706 0.25392 0.25997 Eigenvalues --- 0.27206 0.27435 0.28330 0.28940 0.29889 Eigenvalues --- 0.31010 0.31385 0.31858 0.32381 0.33280 Eigenvalues --- 0.34098 0.34406 0.34511 0.34679 0.34904 Eigenvalues --- 0.35132 0.35432 0.35498 0.35541 0.35624 Eigenvalues --- 0.35717 0.35882 0.36148 0.36244 0.36262 Eigenvalues --- 0.36703 0.37311 0.37781 0.39234 0.39852 Eigenvalues --- 0.40544 0.40638 0.41399 0.42751 0.42848 Eigenvalues --- 0.43734 0.44824 0.45158 0.45704 0.46466 Eigenvalues --- 0.46828 0.47736 0.48322 0.48709 0.49325 Eigenvalues --- 0.50465 0.51518 0.52142 0.52849 0.57049 Eigenvalues --- 0.60071 0.63557 1.16735 Eigenvalue 1 is 3.42D-07 Eigenvector: D64 D66 D68 D63 D65 1 0.33465 0.32912 0.31433 0.22288 0.21735 D67 D15 D16 D14 D18 1 0.20257 0.19868 0.19771 0.18413 0.14606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-2.44282563D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59651 0.08815 0.10158 0.21787 -0.00411 Iteration 1 RMS(Cart)= 0.00029375 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 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00002 0.00002 3.24696 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 -0.00003 -0.00003 2.65312 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84048 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 -0.00002 -0.00002 2.73484 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49651 R13 2.46184 0.00000 0.00000 -0.00002 -0.00002 2.46182 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60709 R15 2.19163 0.00000 0.00000 -0.00001 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.93584 0.00000 0.00000 -0.00001 -0.00002 2.93582 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R21 2.95538 0.00000 0.00000 -0.00001 -0.00002 2.95536 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88416 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00003 0.00003 2.84677 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06355 R27 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78682 0.00000 0.00000 -0.00002 -0.00002 2.78680 R32 2.71285 0.00000 0.00000 0.00003 0.00003 2.71288 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64588 R34 2.64512 0.00000 0.00000 -0.00001 -0.00002 2.64510 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00001 0.00001 2.04825 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63373 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61727 0.00000 0.00000 -0.00001 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86167 0.00000 0.00000 -0.00001 -0.00001 1.86166 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00002 0.00002 1.78809 A7 1.78562 0.00000 0.00000 0.00003 0.00003 1.78565 A8 1.95793 0.00000 0.00000 0.00002 0.00002 1.95795 A9 2.00928 0.00000 0.00000 -0.00004 -0.00004 2.00924 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 0.00003 0.00003 2.15126 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95458 0.00000 0.00000 -0.00001 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00004 0.00003 1.85951 A18 1.93091 0.00000 0.00000 -0.00001 -0.00001 1.93090 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89739 0.00000 0.00000 -0.00002 -0.00002 1.89737 A21 1.91400 0.00000 0.00000 -0.00002 -0.00002 1.91399 A22 1.92941 0.00000 0.00000 0.00001 0.00001 1.92942 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00004 0.00004 1.91529 A25 1.90794 0.00000 0.00000 -0.00003 -0.00003 1.90791 A26 1.92741 0.00000 0.00000 -0.00001 -0.00001 1.92740 A27 1.94382 0.00000 0.00000 -0.00004 -0.00004 1.94378 A28 1.92671 0.00000 0.00000 0.00005 0.00006 1.92676 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91494 0.00000 0.00000 0.00001 0.00001 1.91494 A31 1.90247 0.00000 0.00000 -0.00002 -0.00002 1.90245 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 -0.00001 0.00000 1.92864 A36 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A38 1.89103 0.00000 0.00000 0.00001 0.00001 1.89103 A39 1.98467 0.00000 0.00000 -0.00002 -0.00002 1.98465 A40 2.14567 0.00000 0.00000 0.00001 0.00001 2.14567 A41 2.15276 0.00000 0.00000 0.00001 0.00002 2.15277 A42 1.92598 0.00000 0.00000 -0.00002 -0.00002 1.92596 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24692 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00002 0.00002 2.08175 A47 2.20847 0.00000 0.00000 -0.00003 -0.00003 2.20845 A48 2.11348 0.00000 0.00000 -0.00001 -0.00001 2.11347 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10006 A53 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A56 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00001 0.00001 2.09325 A59 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09806 A60 2.08823 0.00000 0.00000 0.00001 0.00001 2.08824 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00001 0.00001 2.09901 A67 2.13985 0.00000 0.00000 0.00000 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00001 0.00001 2.08863 A71 2.10146 0.00000 0.00000 -0.00001 -0.00001 2.10145 A72 2.06928 0.00000 0.00000 0.00001 0.00000 2.06929 A73 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10202 0.00000 0.00000 -0.00001 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00001 0.00001 2.11890 A78 2.08152 0.00000 0.00000 0.00001 0.00000 2.08153 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 -0.00001 -0.00001 2.08313 A81 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00012 0.00012 3.14131 A85 3.14225 0.00000 0.00000 0.00008 0.00008 3.14233 D1 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D2 3.12787 0.00000 0.00000 0.00002 0.00002 3.12789 D3 0.00813 0.00000 0.00000 0.00009 0.00009 0.00822 D4 -3.11271 0.00000 0.00000 0.00005 0.00004 -3.11266 D5 1.25632 0.00000 0.00000 -0.00008 -0.00008 1.25624 D6 -0.85771 0.00000 0.00000 -0.00012 -0.00012 -0.85783 D7 -2.95831 0.00000 0.00000 -0.00012 -0.00012 -2.95843 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08616 0.00000 0.00001 -0.00006 -0.00004 3.08612 D10 -0.00646 0.00000 0.00000 -0.00001 -0.00001 -0.00647 D11 -3.14112 0.00000 -0.00001 0.00003 0.00002 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0.00000 0.00000 0.00022 0.00022 0.30926 D68 -2.84773 0.00000 0.00000 0.00034 0.00034 -2.84739 D69 -0.01464 0.00000 0.00000 -0.00007 -0.00007 -0.01471 D70 3.13787 0.00000 0.00000 -0.00005 -0.00005 3.13782 D71 3.10412 0.00000 0.00000 -0.00002 -0.00002 3.10409 D72 -0.02656 0.00000 0.00000 -0.00001 0.00000 -0.02656 D73 2.83223 0.00000 0.00000 0.00009 0.00008 2.83232 D74 -0.30735 0.00000 0.00000 0.00006 0.00006 -0.30730 D75 -0.32077 0.00000 0.00000 0.00007 0.00006 -0.32071 D76 2.82282 0.00000 0.00000 0.00004 0.00003 2.82286 D77 3.13209 0.00000 0.00000 -0.00004 -0.00004 3.13205 D78 -0.02835 0.00000 0.00000 -0.00003 -0.00003 -0.02838 D79 -0.01150 0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 0.00003 0.00003 -3.13569 D82 -0.00035 0.00000 0.00000 0.00003 0.00003 -0.00033 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13913 0.00000 0.00000 0.00001 0.00001 3.13915 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00002 0.00002 3.13839 D90 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00000 -0.00003 -0.00003 3.14118 D94 0.00260 0.00000 0.00000 -0.00003 -0.00002 0.00258 D95 -0.00430 0.00000 0.00000 -0.00002 -0.00002 -0.00432 D96 3.14028 0.00000 0.00000 -0.00002 -0.00002 3.14026 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13537 0.00000 0.00000 0.00002 0.00002 -3.13535 D99 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00001 0.00001 0.00324 D101 -3.10930 0.00000 0.00000 0.00008 0.00008 -3.10922 D102 0.02669 0.00000 0.00000 0.00005 0.00006 0.02674 D103 0.00159 0.00000 0.00000 -0.00003 -0.00003 0.00156 D104 3.13757 0.00000 0.00000 -0.00005 -0.00005 3.13752 D105 -0.02269 0.00000 0.00000 -0.00002 -0.00002 -0.02272 D106 3.10819 0.00000 0.00000 -0.00009 -0.00009 3.10809 D107 -3.13280 0.00000 0.00000 0.00009 0.00009 -3.13272 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13944 0.00000 0.00000 0.00003 0.00003 3.13947 D110 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D111 0.00350 0.00000 0.00000 0.00005 0.00005 0.00355 D112 -3.13616 0.00000 0.00000 0.00004 0.00004 -3.13612 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D114 0.00030 0.00000 0.00000 -0.00005 -0.00005 0.00025 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 -0.00004 -0.00005 3.13991 D117 0.00062 0.00000 0.00000 -0.00002 -0.00002 0.00061 D118 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 D119 -3.14025 0.00000 0.00000 0.00003 0.00003 -3.14022 D120 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D121 3.13189 0.00000 0.00000 -0.00006 -0.00006 3.13183 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00870 0.00000 0.00000 -0.00005 -0.00005 -0.00875 D124 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001503 0.000006 NO RMS Displacement 0.000294 0.000004 NO Predicted change in Energy=-1.593586D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992733 7.928778 6.676349 2 9 0 -2.010102 10.812259 2.836510 3 9 0 2.406522 9.472961 -0.004700 4 8 0 1.072663 8.393277 4.466298 5 7 0 1.119813 11.165896 5.085541 6 7 0 2.149266 10.902072 5.921766 7 7 0 2.709588 12.539802 4.466427 8 7 0 -0.511143 7.359006 6.486059 9 7 0 3.787871 4.282648 11.980836 10 6 0 3.073611 11.750486 5.511697 11 6 0 1.474309 12.137521 4.226515 12 6 0 -0.104011 10.395618 5.143561 13 6 0 -0.064888 9.168799 4.191213 14 6 0 -1.365295 8.318855 4.371086 15 6 0 -1.373461 7.103273 3.432972 16 6 0 -1.498779 7.859393 5.799530 17 6 0 -2.209049 7.237703 8.040363 18 6 0 -0.890732 7.008953 7.765395 19 6 0 2.996870 4.745711 11.270249 20 6 0 0.109846 6.431323 8.681890 21 6 0 -0.108231 6.401434 10.064620 22 6 0 0.832662 5.846483 10.917058 23 6 0 2.017125 5.318228 10.390902 24 6 0 2.250870 5.350764 9.011914 25 6 0 1.300603 5.904519 8.168262 26 6 0 0.059999 9.652901 2.749192 27 6 0 1.184966 9.327001 1.993773 28 6 0 1.308959 9.802157 0.698366 29 6 0 0.347674 10.602973 0.104359 30 6 0 -0.780282 10.934427 0.846689 31 6 0 -0.902572 10.458433 2.140775 32 1 0 4.042529 11.806291 5.987272 33 1 0 0.810138 12.515987 3.462895 34 1 0 0.910007 7.951474 5.318886 35 1 0 -2.220285 8.956106 4.134886 36 1 0 -2.757330 7.024392 8.945775 37 1 0 -1.011186 6.829476 10.485895 38 1 0 0.658332 5.828742 11.986685 39 1 0 3.169698 4.941995 8.607328 40 1 0 1.475581 5.926240 7.099135 41 1 0 1.959199 8.707694 2.426146 42 1 0 0.479527 10.957347 -0.910666 43 1 0 -1.564288 11.557814 0.433786 44 1 0 -0.943892 11.046212 4.897775 45 1 0 -0.211367 10.060659 6.175617 46 1 0 -0.493266 6.482775 3.613727 47 1 0 -2.269226 6.500752 3.600050 48 1 0 -1.365475 7.425395 2.389299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901468 0.000000 3 F 8.727707 5.419664 0.000000 4 O 4.650541 4.243951 4.789020 0.000000 5 N 5.470158 3.870344 5.516539 2.841320 0.000000 6 N 5.987489 5.179499 6.101764 3.093786 1.352275 7 N 7.659096 5.283607 5.430317 4.457936 2.190503 8 N 2.553260 5.243190 7.423714 2.767236 4.371942 9 N 9.349248 12.644010 13.133946 8.985428 10.101620 10 C 7.263773 5.820742 6.005229 4.045678 2.083431 11 C 6.608303 3.978637 5.086460 3.773351 1.344488 12 C 4.096273 3.021466 5.801608 2.419218 1.447218 13 C 4.035570 2.884447 4.879146 1.403969 2.488319 14 C 2.848675 2.997960 5.891186 2.440952 3.846018 15 C 3.717929 3.810203 5.632164 2.952185 5.045027 16 C 1.733644 4.214303 7.179419 2.945311 4.277822 17 C 1.718220 6.316416 9.540593 4.987878 5.936581 18 C 2.539785 6.325506 8.793042 4.081092 5.338921 19 C 8.192141 11.532594 12.240093 7.956197 9.110034 20 C 3.986297 7.606264 9.485944 4.748421 6.030749 21 C 4.704626 8.678598 10.823560 6.058313 6.999958 22 C 6.078915 9.901287 11.615213 6.939457 7.898430 23 C 6.761032 10.172107 11.201874 6.741578 7.946524 24 C 6.292566 9.280055 9.915445 5.595327 7.107141 25 C 4.975556 7.967073 8.986330 4.466588 6.100650 26 C 5.264440 2.374247 3.622495 2.358091 2.978403 27 C 6.429208 3.622797 2.346784 2.645341 3.597890 28 C 7.599367 4.075308 1.344364 4.029651 4.598137 29 C 7.842238 3.614908 2.351101 4.943165 5.072008 30 C 6.921980 2.342386 3.607833 4.795041 4.651001 31 C 5.598157 1.354940 4.065011 3.684356 3.641730 32 H 8.062558 6.895632 6.635109 4.773063 3.124979 33 H 6.769830 3.353923 4.881870 4.251173 2.133454 34 H 4.132142 4.782606 5.735420 0.973938 3.229702 35 H 2.848001 2.274920 6.229820 3.357100 4.116208 36 H 2.454307 7.226992 10.619410 6.050489 6.861902 37 H 4.432565 8.681789 11.345541 6.559226 7.246344 38 H 6.777912 10.755542 12.654241 7.956427 8.736358 39 H 7.115132 9.725875 9.761102 5.784205 7.439217 40 H 4.914746 7.361598 7.994394 3.630488 5.624510 41 H 6.572106 4.511424 2.587419 2.246559 3.717487 42 H 8.876464 4.501181 2.595667 5.986485 6.033900 43 H 7.360703 2.554934 4.506242 5.764456 5.384870 44 H 4.132731 2.332456 6.142853 3.360168 2.075682 45 H 3.540006 3.866521 6.737585 2.711212 2.044958 46 H 4.209265 4.652879 5.517517 2.613241 5.167193 47 H 3.467901 4.386255 6.609906 3.937037 5.954480 48 H 4.613043 3.476549 4.914439 3.345928 5.238103 6 7 8 9 10 6 N 0.000000 7 N 2.261444 0.000000 8 N 4.466489 6.425937 0.000000 9 N 9.122178 11.216489 7.624833 0.000000 10 C 1.319991 1.359457 5.751952 9.905984 0.000000 11 C 2.203583 1.321098 5.646394 11.277459 2.087883 12 C 2.437080 3.601718 3.345007 9.963106 3.473971 13 C 3.301746 4.374599 2.956487 9.969777 4.273051 14 C 4.629229 5.867722 2.474671 10.037648 5.725468 15 C 5.747571 6.877148 3.182818 10.375994 6.759744 16 C 4.751954 6.433797 1.302741 8.885399 6.010841 17 C 6.075440 8.067110 2.305094 7.760330 7.393637 18 C 5.272280 7.378061 1.379611 6.862362 6.578549 19 C 8.199115 10.349994 6.482588 1.159760 9.068279 20 C 5.636055 7.863988 2.463310 5.387737 6.864949 21 C 6.520374 8.772652 3.726309 4.831227 7.711394 22 C 7.228096 9.483354 4.871066 3.508627 8.312462 23 C 7.153317 9.366431 5.079834 2.595353 8.142282 24 C 6.354239 8.517872 4.247552 3.509664 7.340631 25 C 5.544592 7.727600 2.868408 4.832462 6.661548 26 C 3.998836 4.278249 4.421802 11.311936 4.594906 27 C 4.340490 4.331349 5.189453 11.487473 4.670766 28 C 5.403686 4.863614 6.540577 12.802504 5.484354 29 C 6.097329 5.325184 7.210200 13.886403 6.163346 30 C 5.860009 5.278155 6.682706 13.750760 6.105796 31 C 4.879183 4.773726 5.351744 12.528662 5.370527 32 H 2.099130 2.151218 6.384596 9.622519 1.080781 33 H 3.231723 2.148384 6.122071 12.215158 3.147522 34 H 3.256571 5.001793 1.932092 8.131664 4.376169 35 H 5.106143 6.103805 3.316611 10.931518 6.142435 36 H 6.946634 8.965016 3.347765 7.718058 8.254014 37 H 6.885184 9.093182 4.065603 5.634903 8.102132 38 H 8.046416 10.285925 5.828058 3.490624 9.100884 39 H 6.616346 8.665185 4.887772 3.492482 7.479820 40 H 5.157417 7.224481 2.525025 5.646157 6.244638 41 H 4.131679 4.405778 4.940086 10.687244 4.474497 42 H 7.033719 6.032451 8.284988 14.889176 6.971735 43 H 6.658709 5.957559 7.441043 14.659741 6.879856 44 H 3.261436 3.970489 4.037996 10.876816 4.124710 45 H 2.518930 4.195171 2.735904 9.114817 3.753317 46 H 5.642712 6.904560 3.003063 9.652834 6.638802 47 H 6.654701 7.874600 3.486618 10.575726 7.730460 48 H 6.076101 6.861323 4.185419 11.332758 6.939832 11 12 13 14 15 11 C 0.000000 12 C 2.523151 0.000000 13 C 3.344201 1.553570 0.000000 14 C 4.760931 2.549608 1.563911 0.000000 15 C 5.838078 3.921371 2.560018 1.535501 0.000000 16 C 5.442059 2.967846 2.521363 1.506444 2.487573 17 C 7.219473 4.774419 4.810667 3.917193 4.684478 18 C 6.664781 4.354589 4.256963 3.669112 4.360254 19 C 10.323334 8.892313 8.891053 8.910348 9.277975 20 C 7.367009 5.318002 5.262176 4.931719 5.495713 21 C 8.336102 6.338008 6.492850 6.137837 6.787646 22 C 9.206097 7.409808 7.555155 7.334397 7.903040 23 C 9.208532 7.603532 7.589323 7.528792 7.943252 24 C 8.340453 6.779393 6.571095 6.589651 6.879801 25 C 7.376845 5.593901 5.323252 5.230160 5.568716 26 C 3.218088 2.512276 1.526229 2.538047 3.003825 27 C 3.601094 3.567152 2.532964 3.629299 3.682636 28 C 4.234277 4.701961 3.806386 4.779194 4.685874 29 C 4.540520 5.063652 4.350798 5.133851 5.127365 30 C 4.237197 4.383009 3.849035 4.427735 4.660306 31 C 3.580393 3.107792 2.563038 3.125091 3.626100 32 H 3.131411 4.460453 5.201257 6.634669 7.614183 33 H 1.080498 2.855918 3.535503 4.813859 5.836648 34 H 4.362877 2.651945 1.924565 2.492046 3.080640 35 H 4.876456 2.751043 2.166598 1.092194 2.154712 36 H 8.143849 5.732548 5.869718 4.953905 5.684393 37 H 8.575130 6.486976 6.781661 6.303533 7.067526 38 H 10.034279 8.262316 8.511663 8.263962 8.883615 39 H 8.593105 7.242710 6.915959 7.065061 7.217020 40 H 6.843387 5.127837 4.619875 4.608409 4.789906 41 H 3.903864 3.806609 2.724887 3.871209 3.833339 42 H 5.364049 6.108168 5.433641 6.185621 6.095460 43 H 4.894275 5.066072 4.698281 5.102234 5.373496 44 H 2.736648 1.090451 2.190104 2.809530 4.228113 45 H 3.309661 1.090350 2.180534 2.760754 4.197463 46 H 6.018556 4.219271 2.780598 2.169151 1.091986 47 H 6.795563 4.715990 3.510991 2.171885 1.092402 48 H 5.800333 4.242579 2.824514 2.173879 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431525 0.000000 18 C 2.226566 1.365977 0.000000 19 C 7.735286 6.613908 5.702606 0.000000 20 C 3.596535 2.537534 1.474712 4.227978 0.000000 21 C 4.717018 3.034864 2.503562 3.719760 1.400140 22 C 5.972982 4.411675 3.775500 2.453618 2.420842 23 C 6.316629 5.202881 4.267021 1.435593 2.792385 24 C 5.538276 4.939163 3.764713 2.454116 2.420848 25 C 4.155594 3.756514 2.486770 3.720549 1.399728 26 C 3.866655 6.243256 5.749491 10.262268 6.751145 27 C 4.882637 7.241944 6.556942 10.503534 7.366936 28 C 6.138371 8.535674 7.910975 11.839823 8.748546 29 C 6.585712 8.991220 8.552316 12.884210 9.541136 30 C 5.873900 8.213166 7.955504 12.697153 9.080785 31 C 4.527357 6.847271 6.598136 11.453739 7.747825 32 H 6.805832 8.010582 7.107267 8.880036 7.184515 33 H 5.698669 7.611110 7.192488 11.230038 8.046829 34 H 2.457997 4.200526 3.180631 7.074647 3.776362 35 H 2.119997 4.266824 4.328939 9.790789 5.699060 36 H 3.489991 1.079762 2.208557 6.611081 2.939739 37 H 4.822913 2.753571 2.729073 4.584954 2.160942 38 H 6.859851 5.077450 4.648848 2.674883 3.403764 39 H 6.179775 5.875597 4.633385 2.675733 3.403873 40 H 3.777945 4.022728 2.686188 4.594145 2.150687 41 H 4.904789 7.145251 6.286129 9.746396 6.909147 42 H 7.650996 10.059081 9.630236 13.903098 10.613137 43 H 6.517194 8.771493 8.654381 13.588151 9.854687 44 H 3.358106 5.097178 4.952326 9.789502 6.060288 45 H 2.577681 3.929007 3.507398 8.030986 4.422292 46 H 2.771979 4.807175 4.203711 8.591902 5.104181 47 H 2.697630 4.501455 4.416856 9.468046 5.611586 48 H 3.440320 5.716762 5.413059 10.250953 6.539224 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407683 1.399588 0.000000 24 C 2.788809 2.426237 1.399037 0.000000 25 C 2.414107 2.788945 2.407752 1.386146 0.000000 26 C 8.007236 9.044327 9.000859 7.907590 6.704907 27 C 8.681582 9.584526 9.342084 8.136394 7.060529 28 C 10.064793 10.967948 10.702914 9.477192 8.425615 29 C 10.819778 11.822600 11.684544 10.514390 9.381369 30 C 10.294170 11.397416 11.421873 10.345824 9.123348 31 C 8.937424 10.065002 10.149430 9.123871 7.869098 32 H 7.941415 8.374088 8.098715 7.350669 6.863366 33 H 9.045106 10.002366 10.062894 9.176477 8.129732 34 H 5.095235 5.981345 5.821086 4.711694 3.530089 35 H 6.793295 8.061519 8.386152 7.534927 6.162545 36 H 2.942382 4.261628 5.272079 5.280859 4.280825 37 H 1.084444 2.133530 3.385788 3.873011 3.401666 38 H 2.147075 1.083886 2.157190 3.407918 3.872804 39 H 3.872787 3.408033 2.156643 1.083986 2.147730 40 H 3.395346 3.872498 3.390971 2.142655 1.083569 41 H 8.242536 9.030571 8.656164 7.397729 6.423662 42 H 11.897844 12.889557 12.723573 11.533820 10.422675 43 H 11.020949 12.176357 12.284263 11.254651 9.999473 44 H 6.997755 8.150159 8.470648 7.718210 6.493908 45 H 5.340872 6.428883 6.724988 6.024144 4.850792 46 H 6.462885 7.449939 7.320405 6.160531 4.929110 47 H 6.816922 7.974232 8.117071 7.144369 5.828184 48 H 7.844724 8.946923 8.939115 7.825667 6.543504 26 27 28 29 30 26 C 0.000000 27 C 1.393708 0.000000 28 C 2.405840 1.385361 0.000000 29 C 2.824985 2.428796 1.384998 0.000000 30 C 2.442928 2.786004 2.380958 1.390396 0.000000 31 C 1.394846 2.378984 2.720682 2.393950 1.384263 32 H 5.566220 5.500962 6.281838 7.050433 7.102482 33 H 3.044559 3.531069 3.905933 3.892719 3.446055 34 H 3.196983 3.608886 4.993335 5.876901 5.635214 35 H 2.757783 4.039513 4.998103 5.054873 4.098732 36 H 7.296852 8.317094 9.605751 10.030850 9.208273 37 H 8.305163 9.120134 10.488833 11.129334 10.479419 38 H 10.015661 10.600634 11.984886 12.809351 12.338441 39 H 8.135147 8.179642 9.467586 10.597687 10.570671 40 H 5.900328 6.141201 7.484673 8.489458 8.322495 41 H 2.145865 1.081630 2.146132 3.402909 3.867529 42 H 3.907959 3.404620 2.147418 1.083162 2.162392 43 H 3.410001 3.868913 3.377556 2.162370 1.083405 44 H 2.750549 3.990107 4.925245 4.984119 4.055929 45 H 3.461256 4.469432 5.690210 6.121014 5.429973 46 H 3.332150 3.678361 4.771336 5.477124 5.249389 47 H 4.010647 4.743338 5.667667 5.991347 5.427285 48 H 2.668948 3.205822 3.957379 4.272334 3.877551 31 32 33 34 35 31 C 0.000000 32 H 6.408299 0.000000 33 H 2.985784 4.162271 0.000000 34 H 4.435164 5.011891 4.928433 0.000000 35 H 2.823089 7.125850 4.723112 3.494263 0.000000 36 H 7.844794 8.823684 8.540868 5.240531 5.211966 37 H 9.100667 8.399186 9.218251 5.625641 6.805864 38 H 10.991470 9.120134 10.835003 7.002062 8.928470 39 H 9.425008 7.398992 9.455055 4.997701 8.072654 40 H 7.126129 6.511564 7.555780 2.755128 5.623725 41 H 3.366936 5.159766 4.110752 3.168694 4.522123 42 H 3.386798 7.810073 4.654749 6.930217 6.062305 43 H 2.135490 7.895527 3.966294 6.556831 4.571363 44 H 2.819263 5.160341 2.701063 3.632035 2.565097 45 H 4.112899 4.601993 3.798811 2.537741 3.069262 46 H 4.259457 7.385593 6.174241 2.652135 3.061302 47 H 4.434012 8.584045 6.759019 3.894421 2.513406 48 H 3.078208 7.834805 5.639151 3.746606 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336446 0.000000 38 H 4.726887 2.457871 0.000000 39 H 6.291310 4.956953 4.302712 0.000000 40 H 4.746952 4.297672 4.956365 2.472533 0.000000 41 H 8.220993 8.792636 10.068989 7.338447 5.459597 42 H 11.094810 12.212417 13.880786 11.576428 9.511102 43 H 9.717470 11.122409 13.085556 11.531976 9.240254 44 H 5.987479 7.000891 8.946606 8.242807 6.075685 45 H 4.834731 5.445984 7.241133 6.598904 4.559835 46 H 5.818081 6.900371 8.477049 6.381799 4.041553 47 H 5.393443 7.007537 8.908302 7.555425 5.157251 48 H 6.714569 8.126223 9.937550 8.086961 5.701018 41 42 43 44 45 41 H 0.000000 42 H 4.287736 0.000000 43 H 4.950520 2.518986 0.000000 44 H 4.472757 5.980970 4.535838 0.000000 45 H 4.538767 7.176126 6.086090 1.772227 0.000000 46 H 3.517841 6.437255 6.084007 4.762016 4.409535 47 H 4.912049 6.911110 6.007999 4.909359 4.851934 48 H 3.563581 5.173827 4.576074 4.424986 4.755290 46 47 48 46 H 0.000000 47 H 1.776103 0.000000 48 H 1.774402 1.771341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320483 0.0729800 0.0655342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5110565311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4686017903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000161 -0.000161 0.000150 Rot= 1.000000 0.000005 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 6.00D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1638 135. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1110 588. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004211 -0.000006012 0.000000313 2 9 -0.000002466 -0.000000956 -0.000001518 3 9 0.000001033 -0.000000108 0.000000167 4 8 0.000008050 -0.000010503 -0.000000645 5 7 0.000010168 -0.000001709 0.000005854 6 7 -0.000002195 -0.000006714 0.000005832 7 7 0.000016645 0.000007027 -0.000002273 8 7 0.000010866 -0.000006919 -0.000000878 9 7 0.000001785 -0.000001277 0.000005102 10 6 -0.000015053 0.000003238 -0.000006932 11 6 0.000000616 -0.000000649 0.000002176 12 6 -0.000012053 0.000002610 0.000000889 13 6 -0.000001545 0.000006842 -0.000004726 14 6 -0.000006258 -0.000000602 -0.000000576 15 6 -0.000006462 -0.000003817 0.000000914 16 6 0.000000458 0.000020190 0.000000752 17 6 0.000000018 0.000009558 -0.000006095 18 6 -0.000008248 -0.000002498 0.000002540 19 6 -0.000007795 -0.000002447 -0.000020865 20 6 -0.000003120 -0.000000949 -0.000002828 21 6 0.000002898 -0.000002422 0.000008889 22 6 -0.000006040 0.000001537 0.000003330 23 6 0.000004939 -0.000001926 0.000006297 24 6 0.000007062 -0.000005342 -0.000000741 25 6 0.000005821 -0.000003397 -0.000000868 26 6 0.000007428 0.000004717 0.000000429 27 6 -0.000004979 -0.000000459 0.000001645 28 6 -0.000001720 -0.000002678 0.000001293 29 6 -0.000002298 0.000003903 0.000001295 30 6 -0.000002113 0.000002421 -0.000002567 31 6 0.000001057 0.000002860 0.000004334 32 1 -0.000000761 -0.000002915 -0.000005269 33 1 0.000004421 -0.000001132 0.000001815 34 1 0.000000383 -0.000000708 -0.000001669 35 1 -0.000000552 0.000001028 0.000002834 36 1 0.000001569 0.000002914 -0.000002271 37 1 0.000002829 -0.000001160 0.000000661 38 1 0.000000577 -0.000000599 -0.000005045 39 1 -0.000003328 -0.000001536 -0.000001206 40 1 -0.000000472 -0.000001255 -0.000000659 41 1 -0.000000651 -0.000002424 0.000000881 42 1 -0.000002377 0.000000103 0.000000081 43 1 0.000000151 0.000002065 0.000000798 44 1 0.000005875 0.000000056 0.000002180 45 1 0.000002583 -0.000001007 0.000005049 46 1 -0.000000927 -0.000000753 0.000001563 47 1 0.000001477 0.000003107 -0.000001253 48 1 -0.000003084 0.000000699 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020865 RMS 0.000004948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014136 RMS 0.000003345 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= 9.01D-09 DEPred=-1.59D-10 R=-5.65D+01 Trust test=-5.65D+01 RLast= 1.07D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00001 0.00165 0.00199 0.00266 0.00314 Eigenvalues --- 0.00434 0.00641 0.00806 0.00854 0.01175 Eigenvalues --- 0.01329 0.01473 0.01512 0.01733 0.01770 Eigenvalues --- 0.01870 0.01915 0.02032 0.02062 0.02092 Eigenvalues --- 0.02140 0.02161 0.02169 0.02202 0.02270 Eigenvalues --- 0.02315 0.02391 0.02429 0.02471 0.02584 Eigenvalues --- 0.02815 0.03053 0.03354 0.03683 0.04086 Eigenvalues --- 0.04249 0.04470 0.04674 0.04802 0.05171 Eigenvalues --- 0.05383 0.05640 0.05750 0.06115 0.06758 Eigenvalues --- 0.07127 0.07590 0.07815 0.08338 0.09843 Eigenvalues --- 0.10790 0.12092 0.12829 0.13215 0.13571 Eigenvalues --- 0.13769 0.14327 0.14469 0.14644 0.14982 Eigenvalues --- 0.15360 0.15550 0.15817 0.15872 0.16085 Eigenvalues --- 0.16332 0.16819 0.16967 0.18105 0.18816 Eigenvalues --- 0.19408 0.20148 0.20738 0.21060 0.21694 Eigenvalues --- 0.21785 0.22142 0.22468 0.22883 0.23320 Eigenvalues --- 0.23879 0.24617 0.24901 0.25409 0.25972 Eigenvalues --- 0.26331 0.27600 0.28101 0.28915 0.30674 Eigenvalues --- 0.30786 0.31443 0.31815 0.32435 0.33911 Eigenvalues --- 0.34090 0.34155 0.34474 0.34747 0.34971 Eigenvalues --- 0.35169 0.35381 0.35461 0.35515 0.35654 Eigenvalues --- 0.35683 0.35738 0.35959 0.36298 0.36322 Eigenvalues --- 0.36711 0.37145 0.37726 0.38310 0.39926 Eigenvalues --- 0.40243 0.41249 0.41848 0.42396 0.42799 Eigenvalues --- 0.43920 0.44667 0.45188 0.45778 0.46125 Eigenvalues --- 0.46989 0.47898 0.48568 0.48738 0.49808 Eigenvalues --- 0.50617 0.51023 0.51631 0.52731 0.56764 Eigenvalues --- 0.60108 0.63370 1.16912 Eigenvalue 1 is 9.64D-06 Eigenvector: D73 D74 D75 D76 D14 1 -0.43934 -0.36494 -0.36254 -0.28814 0.21088 D15 D16 D17 D50 D52 1 0.17643 0.16474 0.15431 -0.14624 -0.13720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-5.44024629D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00873 0.86447 0.06920 0.03279 0.02481 Iteration 1 RMS(Cart)= 0.00027826 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 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24696 0.00000 -0.00002 0.00000 -0.00002 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65312 0.00001 0.00003 0.00000 0.00003 2.65315 R6 1.84048 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 -0.00001 -0.00001 0.00000 -0.00001 2.55542 R8 2.54071 0.00001 0.00000 0.00000 0.00000 2.54072 R9 2.73484 0.00000 0.00002 0.00000 0.00002 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56900 -0.00001 -0.00001 0.00000 -0.00001 2.56899 R12 2.49651 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46182 0.00001 0.00002 0.00000 0.00001 2.46184 R14 2.60709 0.00000 0.00001 0.00000 0.00001 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04238 0.00000 -0.00001 0.00000 -0.00001 2.04237 R17 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93582 0.00001 0.00001 0.00000 0.00002 2.93584 R19 2.06065 0.00000 -0.00001 0.00000 -0.00001 2.06064 R20 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95536 0.00000 0.00002 0.00000 0.00001 2.95538 R22 2.88416 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00001 2.90168 R24 2.84677 -0.00001 -0.00003 0.00000 -0.00003 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78680 0.00001 0.00002 0.00000 0.00002 2.78682 R32 2.71288 -0.00001 -0.00003 0.00000 -0.00003 2.71285 R33 2.64588 0.00001 0.00001 0.00000 0.00001 2.64590 R34 2.64510 0.00001 0.00002 0.00000 0.00002 2.64512 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04825 0.00000 -0.00001 0.00000 -0.00001 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63373 -0.00001 -0.00001 0.00000 -0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00001 0.00000 0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00001 0.00000 0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 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0.00159 D104 3.13752 0.00000 0.00005 0.00000 0.00006 3.13758 D105 -0.02272 0.00000 0.00002 0.00001 0.00003 -0.02269 D106 3.10809 0.00000 0.00009 0.00001 0.00010 3.10819 D107 -3.13272 0.00000 -0.00009 0.00000 -0.00009 -3.13281 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13947 0.00000 -0.00003 0.00000 -0.00003 3.13944 D110 -0.00020 0.00000 -0.00002 0.00000 -0.00002 -0.00022 D111 0.00355 0.00000 -0.00005 0.00000 -0.00005 0.00349 D112 -3.13612 0.00000 -0.00004 0.00000 -0.00005 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D114 0.00025 0.00000 0.00005 0.00001 0.00006 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 -0.00001 -0.00093 D116 3.13991 0.00000 0.00005 0.00000 0.00005 3.13996 D117 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D118 3.14116 0.00000 0.00003 0.00001 0.00004 3.14119 D119 -3.14022 0.00000 -0.00003 0.00000 -0.00003 -3.14025 D120 0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00031 D121 3.13183 0.00000 0.00006 0.00000 0.00006 3.13189 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00875 0.00000 0.00005 0.00000 0.00005 -0.00870 D124 -3.13974 0.00000 -0.00002 -0.00001 -0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001397 0.000006 NO RMS Displacement 0.000278 0.000004 NO Predicted change in Energy=-8.797686D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992576 7.929222 6.676418 2 9 0 -2.010208 10.812075 2.836355 3 9 0 2.406583 9.472984 -0.004697 4 8 0 1.072761 8.393405 4.466301 5 7 0 1.119700 11.166043 5.085615 6 7 0 2.149030 10.902406 5.922044 7 7 0 2.709459 12.540038 4.466601 8 7 0 -0.511083 7.358986 6.486024 9 7 0 3.787734 4.282280 11.980734 10 6 0 3.073352 11.750871 5.512021 11 6 0 1.474250 12.137608 4.226540 12 6 0 -0.104089 10.395687 5.143554 13 6 0 -0.064839 9.168876 4.191188 14 6 0 -1.365204 8.318853 4.371061 15 6 0 -1.373266 7.103151 3.433097 16 6 0 -1.498673 7.859554 5.799545 17 6 0 -2.208922 7.238153 8.040439 18 6 0 -0.890672 7.009090 7.765409 19 6 0 2.996796 4.745335 11.270069 20 6 0 0.109862 6.431302 8.681866 21 6 0 -0.108068 6.401599 10.064630 22 6 0 0.832793 5.846533 10.917018 23 6 0 2.017084 5.317957 10.390782 24 6 0 2.250688 5.350283 9.011766 25 6 0 1.300455 5.904173 8.168164 26 6 0 0.060047 9.652966 2.749170 27 6 0 1.185029 9.327079 1.993777 28 6 0 1.308983 9.802139 0.698332 29 6 0 0.347625 10.602823 0.104256 30 6 0 -0.780365 10.934236 0.846550 31 6 0 -0.902606 10.458352 2.140684 32 1 0 4.042201 11.806792 5.987710 33 1 0 0.810182 12.515909 3.462755 34 1 0 0.910087 7.951521 5.318842 35 1 0 -2.220230 8.956022 4.134782 36 1 0 -2.757184 7.025036 8.945904 37 1 0 -1.010875 6.829885 10.485968 38 1 0 0.658576 5.828950 11.986660 39 1 0 3.169369 4.941256 8.607119 40 1 0 1.475323 5.925749 7.099016 41 1 0 1.959292 8.707840 2.426198 42 1 0 0.479421 10.957089 -0.910813 43 1 0 -1.564439 11.557494 0.433578 44 1 0 -0.943992 11.046235 4.897746 45 1 0 -0.211442 10.060713 6.175612 46 1 0 -0.493090 6.482675 3.614031 47 1 0 -2.269040 6.500649 3.600158 48 1 0 -1.365182 7.425136 2.389383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901222 0.000000 3 F 8.727624 5.419666 0.000000 4 O 4.650489 4.243982 4.788987 0.000000 5 N 5.469779 3.870502 5.516683 2.841351 0.000000 6 N 5.987071 5.179661 6.102118 3.093966 1.352271 7 N 7.658728 5.283826 5.430568 4.457953 2.190519 8 N 2.553277 5.243212 7.423694 2.767285 4.371989 9 N 9.349253 12.644129 13.133984 8.985495 10.101845 10 C 7.263353 5.820919 6.005625 4.045797 2.083411 11 C 6.607946 3.978831 5.086535 3.773292 1.344490 12 C 4.095909 3.021561 5.801668 2.419252 1.447228 13 C 4.035437 2.884464 4.879125 1.403986 2.488335 14 C 2.848653 2.997918 5.891151 2.440964 3.846015 15 C 3.718023 3.810238 5.632210 2.952171 5.045076 16 C 1.733640 4.214207 7.179374 2.945303 4.277668 17 C 1.718209 6.316240 9.540523 4.987836 5.936247 18 C 2.539792 6.325475 8.793021 4.081117 5.338835 19 C 8.192151 11.532690 12.240072 7.956229 9.110239 20 C 3.986315 7.606304 9.485944 4.748474 6.030802 21 C 4.704678 8.678617 10.823504 6.058295 6.999853 22 C 6.078958 9.901332 11.615155 6.939445 7.898403 23 C 6.761056 10.172206 11.201872 6.741631 7.946710 24 C 6.292582 9.280200 9.915522 5.595476 7.107522 25 C 4.975564 7.967193 8.986412 4.466756 6.100989 26 C 5.264321 2.374255 3.622487 2.358097 2.978463 27 C 6.429115 3.622801 2.346781 2.645322 3.597988 28 C 7.599259 4.075308 1.344366 4.029631 4.598295 29 C 7.842092 3.614903 2.351110 4.943156 5.072204 30 C 6.921803 2.342383 3.607842 4.795050 4.651200 31 C 5.597978 1.354939 4.065014 3.684369 3.641863 32 H 8.062131 6.895807 6.635575 4.773203 3.124955 33 H 6.769512 3.354106 4.881713 4.251011 2.133451 34 H 4.132104 4.782638 5.735366 0.973936 3.229781 35 H 2.847938 2.274853 6.229763 3.357117 4.116238 36 H 2.454287 7.226771 10.619331 6.050434 6.861487 37 H 4.432646 8.681767 11.345442 6.559156 7.246063 38 H 6.777958 10.755557 12.654136 7.956367 8.736225 39 H 7.115132 9.726060 9.761239 5.784416 7.439766 40 H 4.914734 7.361751 7.994552 3.630781 5.625027 41 H 6.572032 4.511425 2.587425 2.246514 3.717549 42 H 8.876307 4.501172 2.595683 5.986475 6.034133 43 H 7.360502 2.554936 4.506249 5.764472 5.385098 44 H 4.132329 2.332591 6.142916 3.360200 2.075687 45 H 3.539600 3.866619 6.737634 2.711243 2.044942 46 H 4.209293 4.652970 5.517721 2.613263 5.167262 47 H 3.468097 4.386203 6.609933 3.937050 5.954498 48 H 4.613154 3.476665 4.914419 3.345849 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466553 6.425983 0.000000 9 N 9.122452 11.216748 7.624814 0.000000 10 C 1.319994 1.359450 5.752001 9.906283 0.000000 11 C 2.203585 1.321106 5.646418 11.277673 2.087858 12 C 2.437080 3.601745 3.345059 9.963285 3.473964 13 C 3.301849 4.374622 2.956536 9.969862 4.273119 14 C 4.629270 5.867744 2.474658 10.037619 5.725498 15 C 5.747675 6.877246 3.182636 10.375708 6.759855 16 C 4.751809 6.433665 1.302749 8.885385 6.010693 17 C 6.075038 8.066769 2.305095 7.760347 7.393236 18 C 5.272163 7.377972 1.379617 6.862356 6.578430 19 C 8.199366 10.350224 6.482551 1.159762 9.068546 20 C 5.636097 7.864033 2.463309 5.387723 6.864984 21 C 6.520182 8.772503 3.726317 4.831173 7.711186 22 C 7.228008 9.483289 4.871060 3.508568 8.312359 23 C 7.153537 9.366630 5.079819 2.595337 8.142506 24 C 6.354745 8.518308 4.247546 3.509687 7.341153 25 C 5.545040 7.727973 2.868405 4.832471 6.661993 26 C 3.999010 4.278334 4.421833 11.312015 4.595058 27 C 4.340764 4.331495 5.189458 11.487532 4.671035 28 C 5.404020 4.863875 6.540567 12.802564 5.484720 29 C 6.097661 5.325516 7.210189 13.886480 6.163726 30 C 5.860291 5.278470 6.682709 13.750858 6.106116 31 C 4.879380 4.773921 5.351760 12.528756 5.370732 32 H 2.099124 2.151191 6.384645 9.622856 1.080776 33 H 3.231719 2.148381 6.122071 12.215335 3.147493 34 H 3.256770 5.001854 1.932133 8.131727 4.376310 35 H 5.106187 6.103860 3.316631 10.931534 6.142473 36 H 6.946126 8.964574 3.347760 7.718085 8.253498 37 H 6.884753 9.092827 4.065624 5.634825 8.101677 38 H 8.046178 10.285723 5.828045 3.490538 9.100618 39 H 6.617101 8.665846 4.887760 3.492549 7.480623 40 H 5.158125 7.225062 2.525022 5.646185 6.245342 41 H 4.131955 4.405875 4.940075 10.687279 4.474759 42 H 7.034096 6.032858 8.284965 14.889257 6.972184 43 H 6.658997 5.957925 7.441043 14.659853 6.880194 44 H 3.261389 3.970521 4.038049 10.876995 4.124669 45 H 2.518843 4.195168 2.735958 9.114995 3.753246 46 H 5.642849 6.904697 3.002764 9.652404 6.638959 47 H 6.654769 7.874668 3.486456 10.575430 7.730537 48 H 6.076248 6.861469 4.185251 11.332435 6.939989 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344161 1.553579 0.000000 14 C 4.760911 2.549587 1.563919 0.000000 15 C 5.838121 3.921386 2.560059 1.535504 0.000000 16 C 5.441908 2.967685 2.521312 1.506431 2.487559 17 C 7.219158 4.774126 4.810563 3.917155 4.684458 18 C 6.664694 4.354524 4.256963 3.669095 4.360123 19 C 10.323524 8.892477 8.891112 8.910296 9.277654 20 C 7.367049 5.318061 5.262226 4.931704 5.495510 21 C 8.335996 6.337960 6.492843 6.137832 6.787499 22 C 9.206063 7.409820 7.555164 7.334379 7.902839 23 C 9.208701 7.603690 7.589396 7.528763 7.942969 24 C 8.340805 6.779686 6.571247 6.589630 6.879472 25 C 7.377148 5.594167 5.323406 5.230144 5.568410 26 C 3.218080 2.512300 1.526222 2.538056 3.003947 27 C 3.601104 3.567191 2.532946 3.629283 3.682713 28 C 4.234381 4.702029 3.806370 4.779158 4.685929 29 C 4.540713 5.063742 4.350787 5.133803 5.127412 30 C 4.237420 4.383108 3.849036 4.427691 4.660362 31 C 3.580522 3.107859 2.563039 3.125066 3.626186 32 H 3.131379 4.460442 5.201334 6.634705 7.614300 33 H 1.080493 2.855927 3.535380 4.813794 5.836632 34 H 4.362880 2.652023 1.924588 2.492022 3.080498 35 H 4.876484 2.751056 2.166610 1.092191 2.154726 36 H 8.143453 5.732195 5.869590 4.953862 5.684397 37 H 8.574859 6.486801 6.781602 6.303544 7.067461 38 H 10.034139 8.262253 8.511628 8.263936 8.883434 39 H 8.593624 7.243109 6.916164 7.065034 7.216635 40 H 6.843852 5.128227 4.620112 4.608392 4.789540 41 H 3.903819 3.806625 2.724858 3.871185 3.833381 42 H 5.364299 6.108275 5.433630 6.185558 6.095477 43 H 4.894560 5.066191 4.698290 5.102182 5.373531 44 H 2.736696 1.090445 2.190116 2.809525 4.228165 45 H 3.309672 1.090356 2.180552 2.760733 4.197428 46 H 6.018626 4.219292 2.780681 2.169154 1.091987 47 H 6.795578 4.715973 3.511019 2.171883 1.092396 48 H 5.800424 4.242639 2.824539 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735259 6.613936 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717030 3.034924 2.503584 3.719741 1.400148 22 C 5.972982 4.411728 3.775515 2.453607 2.420845 23 C 6.316622 5.202921 4.267031 1.435576 2.792387 24 C 5.538277 4.939195 3.764730 2.454092 2.420862 25 C 4.155597 3.756533 2.486783 3.720523 1.399737 26 C 3.866616 6.243161 5.749487 10.262312 6.751183 27 C 4.882598 7.241867 6.556932 10.503546 7.366956 28 C 6.138317 8.535585 7.910954 11.839831 8.748557 29 C 6.585640 8.991103 8.552284 12.884240 9.541148 30 C 5.873823 8.213029 7.955474 12.697212 9.080809 31 C 4.527285 6.847135 6.598112 11.453801 7.747857 32 H 6.805687 8.010162 7.107137 8.880335 7.184543 33 H 5.698512 7.610840 7.192413 11.230194 8.046863 34 H 2.457978 4.200500 3.180661 7.074679 3.776421 35 H 2.119981 4.266773 4.328940 9.790789 5.699080 36 H 3.489964 1.079758 2.208548 6.611131 2.939760 37 H 4.822938 2.753655 2.729103 4.584930 2.160950 38 H 6.859844 5.077505 4.648855 2.674883 3.403759 39 H 6.179769 5.875617 4.633395 2.675718 3.403881 40 H 3.777946 4.022728 2.686194 4.594120 2.150693 41 H 4.904750 7.145186 6.286113 9.746379 6.909153 42 H 7.650914 10.058955 9.630197 13.903127 10.613143 43 H 6.517107 8.771339 8.654345 13.588226 9.854713 44 H 3.357953 5.096867 4.952260 9.789670 6.060345 45 H 2.577497 3.928658 3.507309 8.031160 4.422349 46 H 2.771906 4.807069 4.203466 8.591424 5.103836 47 H 2.697663 4.501513 4.416755 9.467718 5.611393 48 H 3.440311 5.716755 5.412939 10.250598 6.539022 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788947 2.407745 1.386147 0.000000 26 C 8.007222 9.044325 9.000918 7.907724 6.705040 27 C 8.681545 9.584493 9.342113 8.136505 7.060642 28 C 10.064753 10.967913 10.702938 9.477290 8.425711 29 C 10.819750 11.822585 11.684584 10.514493 9.381461 30 C 10.294163 11.397427 11.421938 10.345945 9.123452 31 C 8.937419 10.065015 10.149500 9.124001 7.869215 32 H 7.941166 8.373952 8.098958 7.351254 6.863852 33 H 9.045039 10.002356 10.063035 9.176752 8.129963 34 H 5.095233 5.981348 5.821140 4.711830 3.530249 35 H 6.793335 8.061550 8.386171 7.534948 6.162562 36 H 2.942454 4.261701 5.272136 5.280901 4.280846 37 H 1.084442 2.133517 3.385782 3.873020 3.401676 38 H 2.147060 1.083879 2.157194 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147727 40 H 3.395354 3.872500 3.390964 2.142654 1.083569 41 H 8.242473 9.030509 8.656167 7.397824 6.423767 42 H 11.897814 12.889540 12.723610 11.533917 10.422758 43 H 11.020954 12.176383 12.284340 11.254775 9.999573 44 H 6.997721 8.150184 8.470807 7.718485 6.494149 45 H 5.340811 6.428894 6.725156 6.024451 4.851074 46 H 6.462589 7.449582 7.319965 6.160047 4.928651 47 H 6.816818 7.974062 8.116784 7.144004 5.827843 48 H 7.844577 8.946711 8.938809 7.825311 6.543184 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442931 2.786011 2.380964 1.390394 0.000000 31 C 1.394848 2.378987 2.720683 2.393948 1.384266 32 H 5.566387 5.501264 6.282248 7.050849 7.102819 33 H 3.044397 3.530870 3.905814 3.892734 3.446166 34 H 3.196982 3.608852 4.993297 5.876876 5.635212 35 H 2.757774 4.039478 4.998045 5.054798 4.098660 36 H 7.296733 8.317002 9.605647 10.030710 9.208105 37 H 8.305101 9.120049 10.488749 11.129265 10.479371 38 H 10.015615 10.600555 11.984807 12.809296 12.338417 39 H 8.135334 8.179814 9.467742 10.597842 10.570840 40 H 5.900535 6.141399 7.484839 8.489605 8.322644 41 H 2.145858 1.081632 2.146139 3.402918 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410007 3.868920 3.377561 2.162368 1.083405 44 H 2.750576 3.990146 4.925317 4.984218 4.056046 45 H 3.461281 4.469463 5.690268 6.121095 5.430066 46 H 3.332370 3.678579 4.771541 5.477311 5.249560 47 H 4.010727 4.743392 5.667687 5.991335 5.427265 48 H 2.669073 3.205850 3.957393 4.272378 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408511 0.000000 33 H 2.985809 4.162234 0.000000 34 H 4.435171 5.012049 4.928354 0.000000 35 H 2.823041 7.125888 4.723115 3.494267 0.000000 36 H 7.844625 8.823136 8.540533 5.240499 5.211901 37 H 9.100619 8.398661 9.218061 5.625598 6.805921 38 H 10.991446 9.119808 10.834914 7.002025 8.928498 39 H 9.425185 7.399914 9.455454 4.997881 8.072665 40 H 7.126296 6.512336 7.556124 2.755406 5.623731 41 H 3.366938 5.160075 4.110510 3.168633 4.522086 42 H 3.386793 7.810571 4.654827 6.930189 6.062213 43 H 2.135497 7.895881 3.966522 6.556838 4.571283 44 H 2.819346 5.160290 2.701160 3.632104 2.565129 45 H 4.112964 4.601910 3.798855 2.537828 3.069293 46 H 4.259632 7.385760 6.174247 2.651943 3.061314 47 H 4.434030 8.584132 6.758982 3.894323 2.513376 48 H 3.078348 7.834964 5.639177 3.746420 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726968 2.457846 0.000000 39 H 6.291338 4.956958 4.302718 0.000000 40 H 4.746950 4.297684 4.956360 2.472528 0.000000 41 H 8.220920 8.792525 10.068877 7.338612 5.459806 42 H 11.094662 12.212347 13.880731 11.576575 9.511233 43 H 9.717279 11.122377 13.085553 11.532142 9.240387 44 H 5.987094 7.000736 8.946562 8.243176 6.076022 45 H 4.834321 5.445779 7.241065 6.599315 4.560239 46 H 5.818002 6.900158 8.476710 6.381263 4.041032 47 H 5.393538 7.007550 8.908171 7.554976 5.156818 48 H 6.714590 8.126165 9.937360 8.086536 5.700638 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472772 5.981087 4.535982 0.000000 45 H 4.538772 7.176225 6.086206 1.772237 0.000000 46 H 3.518023 6.437420 6.084148 4.762071 4.409465 47 H 4.912094 6.911061 6.007942 4.909362 4.851879 48 H 3.563540 5.173833 4.576162 4.425115 4.755304 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320472 0.0729779 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5046542598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4621998506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000168 0.000154 -0.000145 Rot= 1.000000 -0.000004 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3457 3381. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000364 0.000001708 0.000001167 2 9 0.000000267 0.000001702 0.000001299 3 9 -0.000001272 -0.000000231 -0.000000581 4 8 -0.000000353 0.000000076 -0.000000665 5 7 0.000001037 -0.000000537 0.000000726 6 7 0.000001455 -0.000000861 -0.000000332 7 7 0.000002219 -0.000001148 0.000000162 8 7 0.000000817 0.000000136 0.000000488 9 7 0.000000913 -0.000003632 -0.000001127 10 6 0.000000968 -0.000001321 -0.000000624 11 6 0.000001846 -0.000000564 0.000000334 12 6 0.000002163 0.000000256 0.000000800 13 6 -0.000000200 0.000001506 0.000000420 14 6 -0.000000866 0.000000613 -0.000000347 15 6 -0.000001625 0.000001499 0.000000495 16 6 -0.000000739 0.000001166 0.000000290 17 6 0.000000630 0.000000949 0.000000668 18 6 -0.000000504 0.000000189 0.000000030 19 6 -0.000000977 -0.000001763 -0.000002004 20 6 0.000000316 -0.000000686 -0.000000464 21 6 -0.000000006 -0.000000236 -0.000000702 22 6 0.000000669 -0.000001510 -0.000000530 23 6 -0.000000077 -0.000001804 -0.000000986 24 6 -0.000000380 -0.000001798 -0.000000855 25 6 -0.000001429 -0.000000668 -0.000001153 26 6 -0.000000272 -0.000000180 -0.000000110 27 6 -0.000001046 0.000000257 0.000000257 28 6 -0.000000431 0.000000213 0.000000421 29 6 -0.000000839 0.000000757 -0.000000094 30 6 -0.000000452 0.000001321 0.000001097 31 6 -0.000000237 0.000001332 0.000000891 32 1 0.000001889 -0.000002197 -0.000000754 33 1 0.000001240 0.000000380 0.000000174 34 1 -0.000000385 -0.000000421 0.000000080 35 1 -0.000000012 0.000001672 0.000000909 36 1 0.000000366 0.000000979 0.000000719 37 1 0.000000889 -0.000000246 -0.000000063 38 1 0.000000864 -0.000001341 -0.000000603 39 1 -0.000000946 -0.000002027 -0.000001508 40 1 -0.000000978 -0.000000909 -0.000000836 41 1 -0.000000865 -0.000000248 -0.000000647 42 1 -0.000000694 0.000001162 0.000000342 43 1 0.000000049 0.000002049 0.000001247 44 1 0.000001383 0.000000799 0.000000697 45 1 0.000000827 -0.000000108 0.000000295 46 1 -0.000001573 0.000000533 -0.000000192 47 1 -0.000001672 0.000001752 0.000000463 48 1 -0.000001614 0.000001429 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001422 RMS 0.000000214 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= -8.92D-09 DEPred=-8.80D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00004 0.00048 0.00214 0.00295 0.00341 Eigenvalues --- 0.00464 0.00526 0.00702 0.00841 0.01056 Eigenvalues --- 0.01202 0.01375 0.01470 0.01569 0.01760 Eigenvalues --- 0.01788 0.01898 0.01962 0.02043 0.02067 Eigenvalues --- 0.02119 0.02160 0.02177 0.02188 0.02228 Eigenvalues --- 0.02271 0.02324 0.02358 0.02534 0.02598 Eigenvalues --- 0.02674 0.03135 0.03241 0.03773 0.04191 Eigenvalues --- 0.04384 0.04501 0.04665 0.04771 0.05146 Eigenvalues --- 0.05263 0.05362 0.05541 0.05719 0.06427 Eigenvalues --- 0.07003 0.07878 0.07983 0.08649 0.09412 Eigenvalues --- 0.10694 0.11415 0.12489 0.12721 0.13520 Eigenvalues --- 0.13996 0.14062 0.14330 0.14656 0.14793 Eigenvalues --- 0.15235 0.15563 0.15746 0.15862 0.15874 Eigenvalues --- 0.16261 0.17022 0.17753 0.17826 0.18071 Eigenvalues --- 0.19605 0.20188 0.21061 0.21142 0.21667 Eigenvalues --- 0.21941 0.22285 0.22800 0.23126 0.23265 Eigenvalues --- 0.23797 0.24321 0.24878 0.25072 0.25779 Eigenvalues --- 0.26405 0.28228 0.28668 0.28818 0.29145 Eigenvalues --- 0.30761 0.31513 0.31871 0.32348 0.33004 Eigenvalues --- 0.33788 0.34105 0.34363 0.34522 0.34852 Eigenvalues --- 0.35122 0.35261 0.35440 0.35538 0.35607 Eigenvalues --- 0.35669 0.35749 0.35904 0.36176 0.36473 Eigenvalues --- 0.37102 0.37337 0.37646 0.38341 0.38525 Eigenvalues --- 0.40267 0.40822 0.42259 0.42748 0.43165 Eigenvalues --- 0.43360 0.44916 0.45499 0.46289 0.46454 Eigenvalues --- 0.47295 0.47471 0.48267 0.48451 0.49536 Eigenvalues --- 0.50000 0.50692 0.50997 0.52915 0.56940 Eigenvalues --- 0.60506 0.64384 1.17692 Eigenvalue 1 is 3.94D-05 Eigenvector: D65 D63 D67 D66 D75 1 -0.28867 -0.23263 -0.22020 -0.20555 -0.18051 D76 D64 D54 D6 D5 1 -0.15994 -0.14950 -0.14689 0.14407 0.14395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-2.17904216D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.98658 -0.00139 0.04993 -0.05285 0.01773 Iteration 1 RMS(Cart)= 0.00010911 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 3.27610 0.00000 0.00000 0.00001 0.00001 3.27612 R2 3.24694 0.00000 0.00000 -0.00001 -0.00001 3.24693 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00002 0.00002 2.54051 R5 2.65315 0.00000 0.00000 0.00002 0.00002 2.65317 R6 1.84047 0.00000 0.00000 0.00002 0.00002 1.84049 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73485 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 -0.00002 -0.00002 2.56897 R12 2.49653 0.00000 0.00000 0.00002 0.00002 2.49654 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 -0.00002 -0.00002 2.60708 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 0.00002 0.00002 2.04186 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 -0.00003 -0.00003 2.95535 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00002 0.00002 2.06435 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00002 0.00002 2.78684 R32 2.71285 0.00000 0.00000 0.00002 0.00002 2.71287 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04931 R37 2.64485 0.00000 0.00000 -0.00002 -0.00002 2.64483 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63373 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63587 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11195 0.00000 0.00000 -0.00002 -0.00002 2.11194 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 -0.00002 -0.00002 1.78805 A7 1.78562 0.00000 0.00000 -0.00002 -0.00002 1.78560 A8 1.95793 0.00000 0.00000 0.00002 0.00002 1.95795 A9 2.00928 0.00000 0.00000 0.00003 0.00003 2.00931 A10 2.12265 0.00000 0.00000 -0.00002 -0.00002 2.12263 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20985 A15 1.95458 0.00000 0.00000 0.00002 0.00002 1.95461 A16 1.90153 0.00000 0.00000 -0.00002 -0.00002 1.90151 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91401 0.00000 0.00000 0.00001 0.00001 1.91402 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86924 0.00000 0.00000 -0.00002 -0.00002 1.86921 A24 1.91526 0.00000 0.00000 -0.00001 -0.00001 1.91525 A25 1.90794 0.00000 0.00000 0.00004 0.00004 1.90798 A26 1.92741 0.00000 0.00000 -0.00001 -0.00001 1.92739 A27 1.94382 0.00000 0.00000 0.00002 0.00002 1.94384 A28 1.92671 0.00000 0.00000 0.00004 0.00004 1.92675 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91494 0.00000 0.00000 -0.00004 -0.00004 1.91490 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00003 0.00003 1.92245 A34 1.92576 0.00000 0.00000 -0.00001 -0.00001 1.92575 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89886 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89103 0.00000 0.00000 -0.00001 -0.00001 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14566 0.00000 0.00000 -0.00001 -0.00001 2.14565 A41 2.15276 0.00000 0.00000 0.00001 0.00001 2.15278 A42 1.92598 0.00000 0.00000 0.00001 0.00001 1.92599 A43 2.11008 0.00000 0.00000 -0.00003 -0.00003 2.11005 A44 2.24691 0.00000 0.00000 0.00001 0.00001 2.24692 A45 1.99294 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08173 0.00000 0.00000 -0.00001 -0.00001 2.08172 A47 2.20847 0.00000 0.00000 0.00003 0.00003 2.20850 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11350 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 -0.00001 -0.00001 2.07926 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A53 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 A54 2.08813 0.00000 0.00000 0.00001 0.00001 2.08814 A55 2.09954 0.00000 0.00000 -0.00001 -0.00001 2.09953 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A58 2.09324 0.00000 0.00000 -0.00001 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0.00001 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A80 2.08314 0.00000 0.00000 0.00001 0.00001 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 -0.00002 -0.00002 2.05153 A83 2.14765 0.00000 0.00000 0.00001 0.00001 2.14766 A84 3.14119 0.00000 0.00000 0.00002 0.00002 3.14121 A85 3.14225 0.00000 0.00000 -0.00003 -0.00003 3.14222 D1 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00010 D2 3.12787 0.00000 0.00000 -0.00005 -0.00005 3.12782 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00003 0.00004 -3.11268 D5 1.25631 0.00000 0.00000 -0.00005 -0.00005 1.25626 D6 -0.85772 0.00000 0.00000 -0.00005 -0.00004 -0.85777 D7 -2.95832 0.00000 0.00000 -0.00001 -0.00001 -2.95833 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08616 0.00000 0.00000 -0.00002 -0.00002 3.08614 D10 -0.00646 0.00000 0.00000 -0.00003 -0.00003 -0.00648 D11 -3.14112 0.00000 0.00000 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0.94802 0.00000 0.00000 -0.00002 -0.00002 0.94800 D31 3.07056 0.00000 0.00000 -0.00003 -0.00003 3.07054 D32 -1.09641 0.00000 0.00000 -0.00002 -0.00002 -1.09644 D33 3.07301 0.00000 0.00000 -0.00003 -0.00003 3.07298 D34 -1.08763 0.00000 0.00000 -0.00004 -0.00004 -1.08767 D35 1.02858 0.00000 0.00000 -0.00003 -0.00003 1.02854 D36 -1.11494 0.00000 0.00000 -0.00003 -0.00003 -1.11497 D37 1.00760 0.00000 0.00000 -0.00004 -0.00004 1.00757 D38 3.12381 0.00000 0.00000 -0.00003 -0.00003 3.12378 D39 -1.04022 0.00000 0.00000 -0.00001 -0.00001 -1.04023 D40 1.09154 0.00000 0.00000 -0.00002 -0.00001 1.09153 D41 -3.12861 0.00000 0.00000 -0.00001 -0.00001 -3.12861 D42 3.12968 0.00000 0.00000 -0.00001 -0.00001 3.12966 D43 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02177 D44 1.04129 0.00000 0.00000 -0.00001 -0.00001 1.04128 D45 1.02522 0.00000 0.00000 -0.00005 -0.00005 1.02518 D46 -3.12620 0.00000 0.00000 -0.00006 -0.00006 -3.12625 D47 -1.06316 0.00000 0.00000 -0.00005 -0.00005 -1.06321 D48 -0.02971 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D67 0.30906 0.00000 0.00000 0.00008 0.00008 0.30914 D68 -2.84771 0.00000 0.00000 0.00006 0.00005 -2.84765 D69 -0.01464 0.00000 0.00000 0.00003 0.00003 -0.01461 D70 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D71 3.10412 0.00000 0.00000 -0.00001 -0.00001 3.10411 D72 -0.02655 0.00000 0.00000 -0.00004 -0.00004 -0.02659 D73 2.83225 0.00000 0.00000 0.00001 0.00001 2.83226 D74 -0.30734 0.00000 0.00000 0.00001 0.00001 -0.30734 D75 -0.32076 0.00000 0.00000 0.00004 0.00004 -0.32072 D76 2.82283 0.00000 0.00000 0.00004 0.00004 2.82286 D77 3.13208 0.00000 0.00000 0.00003 0.00003 3.13210 D78 -0.02836 0.00000 0.00000 0.00004 0.00004 -0.02832 D79 -0.01150 0.00000 0.00000 0.00003 0.00003 -0.01147 D80 3.11125 0.00000 0.00000 0.00005 0.00005 3.11130 D81 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D82 -0.00035 0.00000 0.00000 -0.00005 -0.00005 -0.00039 D83 0.00784 0.00000 0.00000 -0.00001 -0.00001 0.00783 D84 -3.13998 0.00000 0.00000 -0.00005 -0.00005 -3.14003 D85 0.00728 0.00000 0.00000 -0.00004 -0.00004 0.00724 D86 3.13914 0.00000 0.00000 0.00001 0.00001 3.13914 D87 -3.11572 0.00000 0.00000 -0.00005 -0.00005 -3.11578 D88 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13838 0.00000 0.00000 0.00002 0.00002 3.13840 D90 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D91 0.00650 0.00000 0.00000 -0.00003 -0.00003 0.00647 D92 -3.13119 0.00000 0.00000 -0.00002 -0.00002 -3.13121 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00002 0.00003 0.00262 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00002 0.00002 3.14030 D97 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D98 -3.13537 0.00000 0.00000 0.00003 0.00003 -3.13534 D99 3.13857 0.00000 0.00000 -0.00003 -0.00003 3.13854 D100 0.00323 0.00000 0.00000 0.00001 0.00001 0.00324 D101 -3.10930 0.00000 0.00000 -0.00001 -0.00001 -3.10931 D102 0.02668 0.00000 0.00000 0.00001 0.00001 0.02669 D103 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00159 D104 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D105 -0.02269 0.00000 0.00000 0.00005 0.00005 -0.02263 D106 3.10819 0.00000 0.00000 0.00001 0.00001 3.10821 D107 -3.13281 0.00000 0.00000 0.00005 0.00005 -3.13276 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00349 0.00000 0.00000 -0.00002 -0.00002 0.00348 D112 -3.13616 0.00000 0.00000 -0.00001 -0.00001 -3.13618 D113 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D115 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D116 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 D117 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D118 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D121 3.13189 0.00000 0.00000 -0.00005 -0.00005 3.13184 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.00870 0.00000 0.00000 -0.00003 -0.00003 -0.00873 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000570 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-5.624566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992608 7.929192 6.676397 2 9 0 -2.010133 10.812168 2.836328 3 9 0 2.406540 9.472780 -0.004757 4 8 0 1.072783 8.393470 4.466314 5 7 0 1.119717 11.166138 5.085628 6 7 0 2.149027 10.902466 5.922058 7 7 0 2.709497 12.540135 4.466657 8 7 0 -0.511080 7.359093 6.486098 9 7 0 3.787824 4.282259 11.980662 10 6 0 3.073357 11.750922 5.512041 11 6 0 1.474285 12.137705 4.226564 12 6 0 -0.104066 10.395781 5.143542 13 6 0 -0.064820 9.168954 4.191202 14 6 0 -1.365169 8.318946 4.371107 15 6 0 -1.373278 7.103228 3.433169 16 6 0 -1.498657 7.859626 5.799585 17 6 0 -2.208980 7.238086 8.040406 18 6 0 -0.890704 7.009080 7.765429 19 6 0 2.996842 4.745294 11.270037 20 6 0 0.109840 6.431279 8.681887 21 6 0 -0.108130 6.401435 10.064642 22 6 0 0.832766 5.846382 10.917011 23 6 0 2.017099 5.317925 10.390772 24 6 0 2.250733 5.350375 9.011767 25 6 0 1.300486 5.904271 8.168182 26 6 0 0.060056 9.652957 2.749167 27 6 0 1.185022 9.327007 1.993762 28 6 0 1.308951 9.801991 0.698289 29 6 0 0.347601 10.602660 0.104178 30 6 0 -0.780364 10.934130 0.846482 31 6 0 -0.902578 10.458326 2.140647 32 1 0 4.042202 11.806806 5.987737 33 1 0 0.810206 12.516048 3.462795 34 1 0 0.910126 7.951631 5.318892 35 1 0 -2.220191 8.956130 4.134832 36 1 0 -2.757296 7.024878 8.945813 37 1 0 -1.011000 6.829584 10.486000 38 1 0 0.658511 5.828687 11.986646 39 1 0 3.169440 4.941421 8.607110 40 1 0 1.475374 5.925909 7.099038 41 1 0 1.959292 8.707770 2.426168 42 1 0 0.479378 10.956858 -0.910916 43 1 0 -1.564428 11.557388 0.433492 44 1 0 -0.943950 11.046339 4.897702 45 1 0 -0.211446 10.060837 6.175604 46 1 0 -0.493139 6.482706 3.614085 47 1 0 -2.269086 6.500761 3.600260 48 1 0 -1.365212 7.425194 2.389449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901320 0.000000 3 F 8.727616 5.419660 0.000000 4 O 4.650529 4.243975 4.788977 0.000000 5 N 5.469879 3.870478 5.516828 2.841380 0.000000 6 N 5.987136 5.179623 6.102250 3.093955 1.352264 7 N 7.658835 5.283820 5.430838 4.457990 2.190524 8 N 2.553275 5.243254 7.423704 2.767324 4.372003 9 N 9.349311 12.644164 13.133915 8.985484 10.101886 10 C 7.263420 5.820874 6.005801 4.045779 2.083389 11 C 6.608056 3.978816 5.086748 3.773326 1.344490 12 C 4.096020 3.021540 5.801729 2.419269 1.447221 13 C 4.035486 2.884455 4.879139 1.403995 2.488347 14 C 2.848654 2.997946 5.891121 2.440948 3.845998 15 C 3.717926 3.810255 5.632152 2.952174 5.045085 16 C 1.733646 4.214262 7.179361 2.945319 4.277691 17 C 1.718203 6.316331 9.540520 4.987886 5.936374 18 C 2.539803 6.325554 8.793033 4.081173 5.338938 19 C 8.192207 11.532745 12.240040 7.956245 9.110311 20 C 3.986341 7.606381 9.485955 4.748526 6.030906 21 C 4.704727 8.678750 10.823563 6.058385 7.000042 22 C 6.079013 9.901442 11.615186 6.939506 7.898555 23 C 6.761099 10.172262 11.201852 6.741654 7.946788 24 C 6.292605 9.280205 9.915453 5.595456 7.107522 25 C 4.975579 7.967202 8.986353 4.466742 6.100989 26 C 5.264339 2.374247 3.622505 2.358076 2.978531 27 C 6.429117 3.622793 2.346793 2.645299 3.598097 28 C 7.599248 4.075290 1.344379 4.029606 4.598418 29 C 7.842097 3.614891 2.351112 4.943141 5.072328 30 C 6.921820 2.342369 3.607840 4.795028 4.651289 31 C 5.598015 1.354937 4.065012 3.684347 3.641921 32 H 8.062176 6.895755 6.635741 4.773158 3.124928 33 H 6.769629 3.354099 4.881976 4.251077 2.133457 34 H 4.132150 4.782647 5.735363 0.973944 3.229767 35 H 2.847943 2.274888 6.229748 3.357104 4.116204 36 H 2.454263 7.226869 10.619328 6.050492 6.861654 37 H 4.432718 8.681977 11.345574 6.559307 7.246356 38 H 6.778019 10.755699 12.654199 7.956451 8.736426 39 H 7.115143 9.726025 9.761121 5.784358 7.439711 40 H 4.914736 7.361724 7.994452 3.630726 5.624973 41 H 6.572059 4.511436 2.587405 2.246527 3.717686 42 H 8.876304 4.501159 2.595682 5.986459 6.034266 43 H 7.360527 2.554921 4.506245 5.764453 5.385172 44 H 4.132476 2.332562 6.142962 3.360212 2.075666 45 H 3.539712 3.866592 6.737694 2.711278 2.044929 46 H 4.209207 4.653001 5.517671 2.613316 5.167328 47 H 3.467927 4.386214 6.609881 3.937065 5.954498 48 H 4.613064 3.476667 4.914361 3.345855 5.238216 6 7 8 9 10 6 N 0.000000 7 N 2.261477 0.000000 8 N 4.466520 6.425999 0.000000 9 N 9.122472 11.216755 7.624809 0.000000 10 C 1.319992 1.359441 5.751968 9.906284 0.000000 11 C 2.203587 1.321114 5.646442 11.277702 2.087842 12 C 2.437057 3.601745 3.345085 9.963342 3.473934 13 C 3.301824 4.374651 2.956568 9.969872 4.273094 14 C 4.629211 5.867748 2.474667 10.037605 5.725444 15 C 5.747644 6.877290 3.182645 10.375668 6.759833 16 C 4.751787 6.433695 1.302744 8.885390 6.010673 17 C 6.075138 8.066897 2.305077 7.760425 7.393335 18 C 5.272232 7.378070 1.379606 6.862388 6.578495 19 C 8.199417 10.350271 6.482556 1.159760 9.068583 20 C 5.636174 7.864128 2.463304 5.387743 6.865054 21 C 6.520356 8.772691 3.726319 4.831201 7.711358 22 C 7.228145 9.483434 4.871058 3.508590 8.312493 23 C 7.153594 9.366689 5.079816 2.595347 8.142551 24 C 6.354712 8.518283 4.247536 3.509681 7.341103 25 C 5.545002 7.727956 2.868394 4.832472 6.661943 26 C 3.999039 4.278447 4.421840 11.311992 4.595097 27 C 4.340840 4.331678 5.189463 11.487482 4.671131 28 C 5.404123 4.864110 6.540566 12.802508 5.484859 29 C 6.097766 5.325747 7.210198 13.886450 6.163865 30 C 5.860359 5.278641 6.682715 13.750844 6.106207 31 C 4.879408 4.774028 5.351772 12.528750 5.370769 32 H 2.099108 2.151176 6.384582 9.622820 1.080773 33 H 3.231727 2.148401 6.122119 12.215382 3.147488 34 H 3.256702 5.001841 1.932174 8.131705 4.376241 35 H 5.106121 6.103854 3.316631 10.931531 6.142412 36 H 6.946279 8.964750 3.347744 7.718217 8.253654 37 H 6.885035 9.093129 4.065651 5.634855 8.101963 38 H 8.046372 10.285928 5.828045 3.490570 9.100816 39 H 6.617009 8.665758 4.887745 3.492528 7.480507 40 H 5.158024 7.224990 2.525016 5.646173 6.245230 41 H 4.132062 4.406067 4.940112 10.687238 4.474878 42 H 7.034218 6.033116 8.284970 14.889220 6.972348 43 H 6.659056 5.958074 7.441052 14.659851 6.880274 44 H 3.261366 3.970504 4.038089 10.877077 4.124634 45 H 2.518821 4.195156 2.735984 9.115088 3.753217 46 H 5.642877 6.904796 3.002804 9.652369 6.638993 47 H 6.654733 7.874705 3.486457 10.575399 7.730511 48 H 6.076234 6.861536 4.185265 11.332396 6.939986 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344186 1.553576 0.000000 14 C 4.760916 2.549565 1.563901 0.000000 15 C 5.838156 3.921375 2.560059 1.535501 0.000000 16 C 5.441944 2.967720 2.521335 1.506435 2.487526 17 C 7.219287 4.774256 4.810618 3.917146 4.684358 18 C 6.664799 4.354634 4.257022 3.669099 4.360071 19 C 10.323587 8.892557 8.891144 8.910296 9.277624 20 C 7.367152 5.318169 5.262283 4.931710 5.495470 21 C 8.336186 6.338142 6.492945 6.137861 6.787455 22 C 9.206214 7.409968 7.555240 7.334395 7.902796 23 C 9.208773 7.603774 7.589431 7.528760 7.942933 24 C 8.340797 6.779702 6.571239 6.589605 6.879441 25 C 7.377145 5.594182 5.323400 5.230119 5.568380 26 C 3.218186 2.512321 1.526211 2.538019 3.003902 27 C 3.601264 3.567231 2.532948 3.629246 3.682660 28 C 4.234575 4.702072 3.806366 4.779114 4.685856 29 C 4.540908 5.063792 4.350789 5.133771 5.127342 30 C 4.237569 4.383141 3.849026 4.427659 4.660291 31 C 3.580621 3.107879 2.563025 3.125042 3.626135 32 H 3.131361 4.460403 5.201291 6.634630 7.614256 33 H 1.080503 2.855930 3.535433 4.813829 5.836704 34 H 4.362875 2.652019 1.924599 2.492025 3.080532 35 H 4.876474 2.751014 2.166587 1.092196 2.154725 36 H 8.143624 5.732354 5.869653 4.953844 5.684267 37 H 8.575158 6.487076 6.781769 6.303614 7.067429 38 H 10.034345 8.262442 8.511729 8.263964 8.883388 39 H 8.593558 7.243079 6.916120 7.064989 7.216603 40 H 6.843795 5.128192 4.620070 4.608353 4.789519 41 H 3.903987 3.806698 2.724897 3.871178 3.833359 42 H 5.364507 6.108328 5.433632 6.185523 6.095398 43 H 4.894685 5.066217 4.698279 5.102158 5.373467 44 H 2.736671 1.090444 2.190111 2.809520 4.228157 45 H 3.309657 1.090353 2.180552 2.760701 4.197410 46 H 6.018713 4.219333 2.780728 2.169170 1.091982 47 H 6.795603 4.715953 3.511019 2.171881 1.092409 48 H 5.800474 4.242629 2.824541 2.173881 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.226562 1.365982 0.000000 19 C 7.735271 6.614008 5.702633 0.000000 20 C 3.596540 2.537589 1.474733 4.227984 0.000000 21 C 4.717053 3.034977 2.503604 3.719762 1.400148 22 C 5.973000 4.411793 3.775538 2.453618 2.420848 23 C 6.316627 5.202977 4.267054 1.435587 2.792397 24 C 5.538265 4.939234 3.764743 2.454096 2.420867 25 C 4.155582 3.756559 2.486790 3.720532 1.399738 26 C 3.866611 6.243184 5.749515 10.262315 6.751212 27 C 4.882585 7.241874 6.556948 10.503526 7.366972 28 C 6.138296 8.535580 7.910961 11.839807 8.748566 29 C 6.585633 8.991116 8.552308 12.884239 9.541176 30 C 5.873820 8.213053 7.955503 12.697224 9.080843 31 C 4.527293 6.847174 6.598152 11.453819 7.747898 32 H 6.805641 8.010239 7.107174 8.880339 7.184581 33 H 5.698571 7.610972 7.192527 11.230273 8.046978 34 H 2.458001 4.200548 3.180713 7.074681 3.776461 35 H 2.119985 4.266768 4.328946 9.790798 5.699090 36 H 3.489946 1.079755 2.208557 6.611250 2.939811 37 H 4.822995 2.753718 2.729138 4.584950 2.160961 38 H 6.859869 5.077570 4.648878 2.674894 3.403761 39 H 6.179745 5.875646 4.633402 2.675713 3.403883 40 H 3.777922 4.022741 2.686199 4.594122 2.150696 41 H 4.904764 7.145218 6.286155 9.746371 6.909190 42 H 7.650902 10.058961 9.630215 13.903121 10.613166 43 H 6.517110 8.771371 8.654381 13.588249 9.854754 44 H 3.358011 5.097027 4.952389 9.789773 6.060471 45 H 2.577524 3.928810 3.507443 8.031274 4.422485 46 H 2.771892 4.806977 4.203426 8.591401 5.103806 47 H 2.697611 4.501350 4.416668 9.467690 5.611332 48 H 3.440286 5.716666 5.412899 10.250572 6.538992 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407686 1.399585 0.000000 24 C 2.788819 2.426233 1.399032 0.000000 25 C 2.414111 2.788937 2.407746 1.386148 0.000000 26 C 8.007301 9.044378 9.000925 7.907682 6.705001 27 C 8.681608 9.584529 9.342101 8.136445 7.060589 28 C 10.064814 10.967948 10.702922 9.477223 8.425651 29 C 10.819835 11.822644 11.684590 10.514445 9.381418 30 C 10.294256 11.397497 11.421954 10.345905 9.123416 31 C 8.937517 10.065089 10.149522 9.123970 7.869186 32 H 7.941312 8.374059 8.098971 7.351164 6.863765 33 H 9.045232 10.002514 10.063122 9.176768 8.129984 34 H 5.095301 5.981387 5.821147 4.711803 3.530229 35 H 6.793373 8.061578 8.386176 7.534927 6.162542 36 H 2.942540 4.261810 5.272233 5.280973 4.280895 37 H 1.084448 2.133525 3.385788 3.873025 3.401683 38 H 2.147063 1.083881 2.157186 3.407911 3.872791 39 H 3.872791 3.408026 2.156640 1.083980 2.147726 40 H 3.395353 3.872491 3.390962 2.142652 1.083570 41 H 8.242555 9.030560 8.656171 7.397781 6.423734 42 H 11.897895 12.889596 12.723611 11.533863 10.422709 43 H 11.021057 12.176465 12.284366 11.254744 9.999544 44 H 6.997928 8.150359 8.470912 7.718519 6.494181 45 H 5.341022 6.429071 6.725270 6.024500 4.851118 46 H 6.462548 7.449541 7.319937 6.160031 4.928638 47 H 6.816732 7.973992 8.116744 7.143988 5.827826 48 H 7.844548 8.946679 8.938779 7.825282 6.543157 26 27 28 29 30 26 C 0.000000 27 C 1.393710 0.000000 28 C 2.405837 1.385359 0.000000 29 C 2.824992 2.428805 1.385003 0.000000 30 C 2.442933 2.786007 2.380953 1.390392 0.000000 31 C 1.394840 2.378977 2.720668 2.393947 1.384265 32 H 5.566407 5.501338 6.282373 7.050979 7.102901 33 H 3.044550 3.531081 3.906066 3.892989 3.446371 34 H 3.196970 3.608839 4.993283 5.876873 5.635203 35 H 2.757747 4.039456 4.998015 5.054779 4.098638 36 H 7.296760 8.317012 9.605644 10.030724 9.208132 37 H 8.305251 9.120183 10.488883 11.129426 10.479542 38 H 10.015698 10.600622 11.984875 12.809392 12.338524 39 H 8.135253 8.179710 9.467630 10.597747 10.570755 40 H 5.900457 6.141304 7.484738 8.489519 8.322565 41 H 2.145881 1.081630 2.146119 3.402909 3.867532 42 H 3.907965 3.404629 2.147429 1.083161 2.162385 43 H 3.410008 3.868917 3.377550 2.162362 1.083405 44 H 2.750590 3.990174 4.925347 4.984258 4.056074 45 H 3.461293 4.469500 5.690307 6.121137 5.430088 46 H 3.332357 3.678548 4.771483 5.477254 5.249505 47 H 4.010686 4.743349 5.667619 5.991261 5.427186 48 H 2.669029 3.205800 3.957314 4.272292 3.877554 31 32 33 34 35 31 C 0.000000 32 H 6.408537 0.000000 33 H 2.985955 4.162229 0.000000 34 H 4.435162 5.011948 4.928386 0.000000 35 H 2.823026 7.125811 4.723130 3.494268 0.000000 36 H 7.844669 8.823277 8.540697 5.240555 5.211886 37 H 9.100794 8.398926 9.218355 5.625719 6.806003 38 H 10.991554 9.119987 10.835121 7.002081 8.928539 39 H 9.425111 7.399752 9.455418 4.997823 8.072625 40 H 7.126226 6.512185 7.556100 2.755354 5.623696 41 H 3.366938 5.160166 4.110715 3.168652 4.522090 42 H 3.386793 7.810732 4.655091 6.930183 6.062191 43 H 2.135500 7.895958 3.966686 6.556831 4.571267 44 H 2.819366 5.160251 2.701123 3.632109 2.565100 45 H 4.112972 4.601872 3.798838 2.537839 3.069232 46 H 4.259603 7.385768 6.174368 2.652030 3.061325 47 H 4.433975 8.584085 6.759039 3.894369 2.513362 48 H 3.078282 7.834942 5.639265 3.746457 2.474088 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.727079 2.457844 0.000000 39 H 6.291400 4.956961 4.302705 0.000000 40 H 4.746979 4.297697 4.956353 2.472521 0.000000 41 H 8.220956 8.792674 10.068957 7.338521 5.459729 42 H 11.094667 12.212506 13.880826 11.576473 9.511142 43 H 9.717314 11.122559 13.085673 11.532066 9.240316 44 H 5.987285 7.001042 8.946781 8.243161 6.076003 45 H 4.834507 5.446081 7.241279 6.599320 4.560233 46 H 5.817877 6.900125 8.476663 6.381249 4.041034 47 H 5.393328 7.007448 8.908085 7.554976 5.156829 48 H 6.714467 8.126153 9.937328 8.086502 5.700615 41 42 43 44 45 41 H 0.000000 42 H 4.287735 0.000000 43 H 4.950524 2.518970 0.000000 44 H 4.472829 5.981129 4.536004 0.000000 45 H 4.538851 7.176270 6.086220 1.772233 0.000000 46 H 3.518022 6.437349 6.084096 4.762106 4.409507 47 H 4.912084 6.910974 6.007864 4.909340 4.851846 48 H 3.563521 5.173738 4.576076 4.425097 4.755287 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774410 1.771335 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320410 0.0729774 0.0655350 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4947945183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4523406028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000064 -0.000020 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3672 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000003131 0.000000750 -0.000001656 2 9 -0.000003349 -0.000000551 0.000003343 3 9 -0.000008156 0.000000852 0.000005398 4 8 -0.000003695 -0.000000955 0.000011303 5 7 -0.000001972 -0.000003060 -0.000005689 6 7 0.000004765 0.000000354 -0.000004215 7 7 -0.000008104 -0.000008786 -0.000006670 8 7 0.000007934 -0.000003612 -0.000010009 9 7 0.000002338 -0.000005971 0.000001430 10 6 0.000013780 0.000000381 0.000011207 11 6 -0.000002183 0.000007333 -0.000000931 12 6 -0.000001308 0.000003468 -0.000001057 13 6 0.000008672 -0.000007383 0.000004119 14 6 -0.000009833 -0.000001781 0.000003082 15 6 -0.000013211 -0.000001392 -0.000004264 16 6 -0.000003128 0.000009096 0.000000226 17 6 0.000002543 -0.000003743 0.000004678 18 6 -0.000002540 0.000002444 0.000009787 19 6 -0.000007501 0.000004710 -0.000009119 20 6 -0.000004684 0.000001060 -0.000002422 21 6 0.000001249 -0.000000263 0.000002575 22 6 -0.000009717 -0.000000955 0.000001842 23 6 0.000007919 -0.000004630 0.000002095 24 6 -0.000002146 -0.000002029 -0.000004065 25 6 -0.000000872 -0.000003276 -0.000001792 26 6 0.000008632 0.000003210 -0.000005475 27 6 -0.000002853 0.000000556 -0.000002118 28 6 0.000006480 -0.000000136 -0.000006488 29 6 -0.000001493 -0.000002225 0.000002336 30 6 0.000000647 0.000002992 -0.000002332 31 6 -0.000003320 0.000008552 0.000000247 32 1 0.000004531 -0.000001097 0.000000460 33 1 0.000006290 -0.000002880 0.000004391 34 1 0.000000752 0.000003404 -0.000008004 35 1 0.000000920 -0.000000682 0.000001318 36 1 0.000001245 0.000000691 0.000004070 37 1 0.000004433 -0.000000146 -0.000002213 38 1 0.000001139 -0.000000599 -0.000001336 39 1 0.000000532 -0.000001955 -0.000002387 40 1 -0.000000659 0.000000888 -0.000000097 41 1 -0.000001488 -0.000000555 0.000002599 42 1 -0.000000264 0.000001541 0.000000110 43 1 -0.000000341 0.000001711 0.000002381 44 1 -0.000000720 -0.000000317 0.000000521 45 1 -0.000000043 -0.000002014 0.000001301 46 1 0.000002399 0.000000515 0.000001868 47 1 0.000004555 0.000005961 -0.000001033 48 1 -0.000001307 0.000000525 0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013780 RMS 0.000004505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010103 RMS 0.000002734 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 4.28D-09 DEPred=-5.62D-11 R=-7.60D+01 Trust test=-7.60D+01 RLast= 4.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00034 0.00110 0.00183 0.00301 0.00317 Eigenvalues --- 0.00466 0.00686 0.00811 0.01004 0.01100 Eigenvalues --- 0.01317 0.01399 0.01551 0.01746 0.01800 Eigenvalues --- 0.01902 0.01918 0.02017 0.02067 0.02099 Eigenvalues --- 0.02161 0.02177 0.02183 0.02192 0.02245 Eigenvalues --- 0.02328 0.02337 0.02409 0.02515 0.02598 Eigenvalues --- 0.03052 0.03279 0.03464 0.03814 0.04252 Eigenvalues --- 0.04539 0.04610 0.04721 0.04804 0.05020 Eigenvalues --- 0.05274 0.05391 0.05598 0.05752 0.06854 Eigenvalues --- 0.07161 0.07807 0.08137 0.08644 0.10543 Eigenvalues --- 0.11071 0.11952 0.12414 0.13343 0.13651 Eigenvalues --- 0.13987 0.14300 0.14583 0.14664 0.14993 Eigenvalues --- 0.15313 0.15486 0.15871 0.15887 0.15967 Eigenvalues --- 0.16287 0.17132 0.17875 0.18336 0.19168 Eigenvalues --- 0.19573 0.20099 0.21075 0.21483 0.21806 Eigenvalues --- 0.22212 0.22531 0.22589 0.22996 0.23384 Eigenvalues --- 0.24116 0.24424 0.25029 0.25290 0.25632 Eigenvalues --- 0.26349 0.27403 0.28741 0.29007 0.30388 Eigenvalues --- 0.31025 0.31411 0.32143 0.32366 0.33824 Eigenvalues --- 0.33959 0.34387 0.34472 0.34786 0.34998 Eigenvalues --- 0.35239 0.35339 0.35389 0.35509 0.35574 Eigenvalues --- 0.35690 0.35704 0.35969 0.36223 0.36395 Eigenvalues --- 0.36911 0.37111 0.37403 0.37923 0.38499 Eigenvalues --- 0.39950 0.41135 0.42525 0.42923 0.43171 Eigenvalues --- 0.43933 0.44744 0.45536 0.46445 0.46767 Eigenvalues --- 0.47457 0.47857 0.48220 0.48712 0.49586 Eigenvalues --- 0.49768 0.50315 0.51465 0.52692 0.56753 Eigenvalues --- 0.60415 0.64205 1.10056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-3.50403023D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01129 0.23756 0.00616 0.76211 -0.01711 Iteration 1 RMS(Cart)= 0.00011872 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 3.27612 0.00000 -0.00001 0.00000 -0.00002 3.27610 R2 3.24693 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54051 -0.00001 -0.00002 0.00000 -0.00002 2.54048 R5 2.65317 0.00000 -0.00002 0.00000 -0.00002 2.65315 R6 1.84049 -0.00001 -0.00002 0.00000 -0.00002 1.84047 R7 2.55541 0.00001 0.00001 0.00000 0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73485 0.00000 0.00001 0.00000 0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00001 2.49443 R11 2.56897 0.00001 0.00002 0.00000 0.00002 2.56899 R12 2.49654 0.00000 -0.00002 0.00000 -0.00002 2.49653 R13 2.46183 0.00000 0.00001 0.00000 0.00001 2.46184 R14 2.60708 0.00001 0.00002 0.00000 0.00002 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00001 2.19164 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04186 -0.00001 -0.00002 0.00000 -0.00002 2.04184 R18 2.93583 0.00000 0.00001 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95535 0.00001 0.00004 0.00000 0.00003 2.95538 R22 2.88412 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00001 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06435 -0.00001 -0.00002 0.00000 -0.00002 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00000 -0.00001 0.00000 -0.00001 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78684 -0.00001 -0.00002 0.00000 -0.00002 2.78682 R32 2.71287 -0.00001 -0.00002 0.00000 -0.00002 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64483 0.00001 0.00002 0.00000 0.00002 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63373 0.00000 -0.00001 0.00000 -0.00002 2.63371 R44 2.63587 0.00001 0.00001 0.00000 0.00002 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 0.00000 1.86166 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11194 0.00001 0.00002 0.00000 0.00001 2.11195 A5 2.25651 0.00000 -0.00001 0.00000 0.00000 2.25651 A6 1.78805 0.00001 0.00002 0.00000 0.00001 1.78807 A7 1.78560 0.00001 0.00002 0.00000 0.00002 1.78562 A8 1.95795 0.00000 -0.00002 0.00000 -0.00002 1.95793 A9 2.00931 -0.00001 -0.00003 0.00000 -0.00003 2.00928 A10 2.12263 0.00001 0.00002 0.00000 0.00002 2.12265 A11 2.15122 0.00000 0.00001 0.00000 0.00001 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00001 0.00000 0.00001 2.14433 A14 2.20985 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95461 -0.00001 -0.00002 0.00000 -0.00002 1.95458 A16 1.90151 0.00000 0.00002 0.00000 0.00002 1.90152 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91402 0.00000 -0.00001 0.00000 -0.00001 1.91401 A22 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A23 1.86921 0.00000 0.00002 0.00000 0.00002 1.86924 A24 1.91525 0.00000 0.00001 0.00000 0.00001 1.91526 A25 1.90798 0.00000 -0.00004 0.00000 -0.00004 1.90794 A26 1.92739 0.00000 0.00001 0.00000 0.00001 1.92740 A27 1.94384 0.00000 -0.00002 0.00000 -0.00002 1.94382 A28 1.92675 -0.00001 -0.00004 0.00000 -0.00004 1.92671 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91490 0.00001 0.00004 0.00000 0.00004 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00001 0.00000 0.00000 1.88983 A33 1.92245 0.00000 -0.00003 0.00000 -0.00003 1.92242 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00001 1.92865 A36 1.89886 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00001 0.00000 0.00001 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00001 1.98467 A40 2.14565 0.00000 0.00001 0.00000 0.00001 2.14567 A41 2.15278 0.00000 -0.00002 0.00000 -0.00002 2.15276 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11005 0.00000 0.00003 0.00000 0.00003 2.11008 A44 2.24692 0.00000 -0.00001 0.00000 -0.00001 2.24691 A45 1.99292 0.00000 0.00002 0.00000 0.00002 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00001 2.08173 A47 2.20850 -0.00001 -0.00003 0.00000 -0.00003 2.20847 A48 2.11350 0.00000 -0.00001 0.00000 -0.00002 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07926 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00001 2.10639 A52 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08813 A55 2.09953 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A58 2.09323 0.00000 0.00001 0.00000 0.00001 2.09324 A59 2.09806 0.00000 0.00001 0.00000 0.00001 2.09806 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 -0.00001 0.00000 -0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04389 0.00000 0.00001 0.00000 0.00002 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08865 0.00000 -0.00003 0.00000 -0.00003 2.08862 A71 2.10144 0.00000 0.00003 0.00000 0.00003 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07594 0.00000 0.00001 0.00000 0.00001 2.07595 A74 2.13796 0.00000 -0.00001 0.00000 -0.00001 2.13795 A75 2.06225 0.00000 0.00001 0.00000 0.00001 2.06227 A76 2.10203 0.00000 -0.00001 0.00000 -0.00001 2.10202 A77 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00001 2.11853 A80 2.08314 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05153 0.00000 0.00002 0.00000 0.00002 2.05154 A83 2.14766 0.00000 -0.00002 0.00000 -0.00002 2.14765 A84 3.14121 0.00000 -0.00002 0.00001 -0.00001 3.14120 A85 3.14222 0.00000 0.00003 -0.00002 0.00002 3.14223 D1 0.00010 0.00000 0.00003 0.00000 0.00003 0.00013 D2 3.12782 0.00000 0.00005 -0.00001 0.00004 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11268 0.00000 -0.00003 0.00000 -0.00003 -3.11271 D5 1.25626 0.00000 0.00006 -0.00002 0.00004 1.25629 D6 -0.85777 0.00000 0.00005 -0.00002 0.00003 -0.85774 D7 -2.95833 0.00000 0.00002 -0.00002 0.00000 -2.95834 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08614 0.00000 0.00002 -0.00001 0.00002 3.08616 D10 -0.00648 0.00000 0.00003 0.00000 0.00003 -0.00646 D11 -3.14109 0.00000 -0.00003 0.00000 -0.00004 -3.14112 D12 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D13 0.06780 0.00000 -0.00006 0.00000 -0.00005 0.06775 D14 -1.58725 0.00000 -0.00005 0.00001 -0.00004 -1.58728 D15 2.55418 0.00000 -0.00004 0.00001 -0.00003 2.55415 D16 0.51013 0.00000 -0.00006 0.00001 -0.00005 0.51008 D17 1.48037 0.00000 -0.00002 0.00000 -0.00002 1.48035 D18 -0.66140 0.00000 -0.00002 0.00000 -0.00001 -0.66141 D19 -2.70544 0.00000 -0.00003 0.00000 -0.00003 -2.70548 D20 -0.00262 0.00000 -0.00003 0.00000 -0.00003 -0.00264 D21 3.13203 0.00000 -0.00001 0.00000 0.00000 3.13203 D22 -0.00109 0.00000 0.00004 0.00001 0.00004 -0.00104 D23 -3.13561 0.00000 0.00002 0.00000 0.00002 -3.13559 D24 0.00449 0.00000 -0.00004 0.00000 -0.00004 0.00445 D25 3.13876 0.00000 0.00002 0.00000 0.00003 3.13879 D26 -0.00831 0.00000 -0.00005 -0.00001 -0.00006 -0.00837 D27 -3.13597 0.00000 -0.00008 0.00001 -0.00007 -3.13604 D28 0.01498 0.00000 0.00005 0.00001 0.00006 0.01504 D29 -3.13664 0.00000 0.00003 0.00001 0.00004 -3.13660 D30 0.94800 0.00000 0.00002 0.00000 0.00002 0.94802 D31 3.07054 0.00000 0.00003 0.00000 0.00003 3.07057 D32 -1.09644 0.00000 0.00003 -0.00001 0.00002 -1.09642 D33 3.07298 0.00000 0.00003 0.00000 0.00003 3.07301 D34 -1.08767 0.00000 0.00004 0.00000 0.00004 -1.08763 D35 1.02854 0.00000 0.00004 -0.00001 0.00003 1.02857 D36 -1.11497 0.00000 0.00003 0.00000 0.00002 -1.11494 D37 1.00757 0.00000 0.00004 0.00000 0.00003 1.00760 D38 3.12378 0.00000 0.00003 -0.00001 0.00003 3.12380 D39 -1.04023 0.00000 0.00001 0.00000 0.00001 -1.04022 D40 1.09153 0.00000 0.00002 0.00001 0.00002 1.09155 D41 -3.12861 0.00000 0.00001 0.00001 0.00001 -3.12860 D42 3.12966 0.00000 0.00002 0.00000 0.00001 3.12968 D43 -1.02177 0.00000 0.00002 0.00000 0.00003 -1.02174 D44 1.04128 0.00000 0.00001 0.00000 0.00002 1.04129 D45 1.02518 0.00000 0.00005 0.00000 0.00005 1.02522 D46 -3.12625 0.00000 0.00006 0.00001 0.00006 -3.12619 D47 -1.06321 0.00000 0.00005 0.00000 0.00005 -1.06316 D48 -0.02971 0.00000 -0.00001 0.00000 0.00000 -0.02971 D49 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D50 2.04280 0.00000 -0.00003 0.00001 -0.00003 2.04278 D51 -1.06636 0.00000 -0.00002 0.00000 -0.00002 -1.06638 D52 -2.13155 0.00000 -0.00004 0.00001 -0.00003 -2.13159 D53 1.04247 0.00000 -0.00003 0.00000 -0.00003 1.04245 D54 1.00618 0.00000 -0.00003 0.00002 -0.00001 1.00617 D55 3.10292 0.00000 -0.00003 0.00001 -0.00001 3.10291 D56 -1.08932 0.00000 -0.00001 0.00001 0.00001 -1.08931 D57 -1.13241 0.00000 0.00001 0.00001 0.00002 -1.13239 D58 0.96433 0.00000 0.00001 0.00001 0.00002 0.96435 D59 3.05528 0.00000 0.00003 0.00001 0.00004 3.05532 D60 3.08411 0.00000 -0.00002 0.00001 -0.00001 3.08410 D61 -1.10234 0.00000 -0.00002 0.00001 -0.00001 -1.10234 D62 0.98861 0.00000 0.00000 0.00001 0.00001 0.98862 D63 2.36915 0.00000 -0.00010 0.00002 -0.00008 2.36907 D64 -0.78764 0.00000 -0.00007 0.00001 -0.00006 -0.78770 D65 -1.76534 0.00000 -0.00012 0.00003 -0.00009 -1.76543 D66 1.36106 0.00000 -0.00010 0.00002 -0.00008 1.36098 D67 0.30914 0.00000 -0.00010 0.00003 -0.00007 0.30907 D68 -2.84765 0.00000 -0.00007 0.00001 -0.00005 -2.84771 D69 -0.01461 0.00000 -0.00003 -0.00001 -0.00004 -0.01465 D70 3.13787 0.00000 -0.00001 -0.00001 -0.00002 3.13785 D71 3.10411 0.00000 0.00001 0.00000 0.00000 3.10411 D72 -0.02659 0.00000 0.00003 -0.00001 0.00002 -0.02657 D73 2.83226 0.00000 -0.00002 0.00000 -0.00003 2.83223 D74 -0.30734 0.00000 -0.00001 0.00000 -0.00002 -0.30735 D75 -0.32072 0.00000 -0.00005 0.00000 -0.00004 -0.32077 D76 2.82286 0.00000 -0.00004 0.00000 -0.00004 2.82283 D77 3.13210 0.00000 -0.00002 0.00000 -0.00002 3.13209 D78 -0.02832 0.00000 -0.00004 0.00000 -0.00003 -0.02835 D79 -0.01147 0.00000 -0.00003 0.00000 -0.00003 -0.01150 D80 3.11130 0.00000 -0.00005 0.00000 -0.00004 3.11125 D81 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13572 D82 -0.00039 0.00000 0.00004 0.00000 0.00004 -0.00035 D83 0.00783 0.00000 0.00000 0.00000 0.00001 0.00784 D84 -3.14003 0.00000 0.00005 0.00000 0.00005 -3.13998 D85 0.00724 0.00000 0.00004 0.00000 0.00003 0.00727 D86 3.13914 0.00000 -0.00001 0.00000 -0.00001 3.13914 D87 -3.11578 0.00000 0.00006 0.00000 0.00005 -3.11573 D88 0.01613 0.00000 0.00001 0.00000 0.00001 0.01614 D89 3.13840 0.00000 -0.00002 0.00000 -0.00003 3.13837 D90 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00069 D91 0.00647 0.00000 0.00002 -0.00001 0.00002 0.00649 D92 -3.13121 0.00000 0.00002 -0.00001 0.00002 -3.13119 D93 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D94 0.00262 0.00000 -0.00002 0.00001 -0.00001 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00001 -0.00430 D96 3.14030 0.00000 -0.00002 0.00001 -0.00001 3.14028 D97 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 D98 -3.13534 0.00000 -0.00004 0.00000 -0.00004 -3.13537 D99 3.13854 0.00000 0.00003 -0.00001 0.00002 3.13856 D100 0.00324 0.00000 -0.00001 0.00000 -0.00002 0.00323 D101 -3.10931 0.00000 0.00001 0.00000 0.00002 -3.10930 D102 0.02669 0.00000 0.00000 0.00000 -0.00001 0.02668 D103 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D104 3.13759 0.00000 -0.00001 0.00000 -0.00001 3.13757 D105 -0.02263 0.00000 -0.00006 0.00000 -0.00006 -0.02269 D106 3.10821 0.00000 -0.00002 -0.00001 -0.00002 3.10818 D107 -3.13276 0.00000 -0.00005 0.00000 -0.00005 -3.13281 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00002 -0.00194 D109 3.13944 0.00000 0.00000 -0.00001 0.00000 3.13943 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00348 0.00000 0.00002 0.00000 0.00002 0.00350 D112 -3.13618 0.00000 0.00002 0.00001 0.00002 -3.13615 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00032 0.00000 -0.00002 0.00000 -0.00001 0.00031 D115 -0.00093 0.00000 0.00000 -0.00001 0.00000 -0.00093 D116 3.13997 0.00000 -0.00001 0.00000 -0.00002 3.13995 D117 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00063 D118 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 D119 -3.14026 0.00000 0.00001 0.00000 0.00001 -3.14025 D120 0.00029 0.00000 0.00002 0.00000 0.00002 0.00031 D121 3.13184 0.00000 0.00005 0.00000 0.00005 3.13188 D122 0.00081 0.00000 0.00001 0.00000 0.00002 0.00082 D123 -0.00873 0.00000 0.00004 0.00000 0.00003 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000556 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-4.382733D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992581 7.929203 6.676408 2 9 0 -2.010211 10.812079 2.836375 3 9 0 2.406574 9.473009 -0.004700 4 8 0 1.072759 8.393391 4.466287 5 7 0 1.119712 11.166025 5.085620 6 7 0 2.149047 10.902372 5.922037 7 7 0 2.709478 12.540005 4.466595 8 7 0 -0.511087 7.358973 6.486013 9 7 0 3.787763 4.282377 11.980765 10 6 0 3.073372 11.750832 5.512009 11 6 0 1.474263 12.137590 4.226545 12 6 0 -0.104078 10.395675 5.143560 13 6 0 -0.064837 9.168869 4.191187 14 6 0 -1.365205 8.318850 4.371054 15 6 0 -1.373277 7.103153 3.433084 16 6 0 -1.498679 7.859548 5.799537 17 6 0 -2.208930 7.238121 8.040423 18 6 0 -0.890678 7.009066 7.765395 19 6 0 2.996804 4.745396 11.270096 20 6 0 0.109859 6.431289 8.681857 21 6 0 -0.108078 6.401598 10.064620 22 6 0 0.832786 5.846554 10.917020 23 6 0 2.017085 5.317986 10.390795 24 6 0 2.250693 5.350295 9.011780 25 6 0 1.300458 5.904166 8.168166 26 6 0 0.060042 9.652966 2.749171 27 6 0 1.185020 9.327081 1.993773 28 6 0 1.308973 9.802155 0.698334 29 6 0 0.347618 10.602852 0.104269 30 6 0 -0.780372 10.934259 0.846568 31 6 0 -0.902613 10.458358 2.140696 32 1 0 4.042227 11.806737 5.987687 33 1 0 0.810193 12.515902 3.462766 34 1 0 0.910087 7.951515 5.318833 35 1 0 -2.220227 8.956024 4.134777 36 1 0 -2.757192 7.024989 8.945884 37 1 0 -1.010892 6.829877 10.485946 38 1 0 0.658564 5.828981 11.986661 39 1 0 3.169377 4.941267 8.607143 40 1 0 1.475329 5.925729 7.099018 41 1 0 1.959283 8.707840 2.426190 42 1 0 0.479419 10.957136 -0.910794 43 1 0 -1.564442 11.557528 0.433608 44 1 0 -0.943977 11.046228 4.897755 45 1 0 -0.211433 10.060695 6.175616 46 1 0 -0.493114 6.482659 3.614022 47 1 0 -2.269064 6.500668 3.600137 48 1 0 -1.365181 7.425140 2.389372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901212 0.000000 3 F 8.727624 5.419668 0.000000 4 O 4.650494 4.243980 4.788984 0.000000 5 N 5.469788 3.870503 5.516672 2.841351 0.000000 6 N 5.987081 5.179660 6.102098 3.093959 1.352271 7 N 7.658737 5.283825 5.430534 4.457943 2.190518 8 N 2.553277 5.243202 7.423696 2.767288 4.371985 9 N 9.349257 12.644104 13.133991 8.985491 10.101789 10 C 7.263364 5.820918 6.005595 4.045787 2.083409 11 C 6.607953 3.978833 5.086514 3.773288 1.344490 12 C 4.095919 3.021562 5.801661 2.419253 1.447225 13 C 4.035441 2.884464 4.879123 1.403984 2.488332 14 C 2.848654 2.997910 5.891149 2.440962 3.846014 15 C 3.718017 3.810233 5.632216 2.952172 5.045077 16 C 1.733638 4.214194 7.179375 2.945307 4.277667 17 C 1.718209 6.316231 9.540524 4.987843 5.936257 18 C 2.539792 6.325464 8.793023 4.081121 5.338836 19 C 8.192151 11.532670 12.240087 7.956232 9.110198 20 C 3.986315 7.606292 9.485949 4.748478 6.030792 21 C 4.704670 8.678593 10.823505 6.058295 6.999834 22 C 6.078952 9.901308 11.615161 6.939447 7.898375 23 C 6.761056 10.172189 11.201886 6.741636 7.946680 24 C 6.292587 9.280194 9.915543 5.595486 7.107501 25 C 4.975571 7.967191 8.986427 4.466766 6.100977 26 C 5.264319 2.374256 3.622486 2.358095 2.978463 27 C 6.429113 3.622802 2.346781 2.645318 3.597985 28 C 7.599256 4.075309 1.344367 4.029626 4.598286 29 C 7.842088 3.614905 2.351110 4.943152 5.072193 30 C 6.921796 2.342384 3.607843 4.795046 4.651192 31 C 5.597971 1.354939 4.065016 3.684367 3.641863 32 H 8.062142 6.895804 6.635537 4.773188 3.124953 33 H 6.769519 3.354111 4.881695 4.251010 2.133453 34 H 4.132109 4.782631 5.735366 0.973936 3.229769 35 H 2.847943 2.274839 6.229754 3.357114 4.116236 36 H 2.454289 7.226765 10.619334 6.050441 6.861502 37 H 4.432628 8.681735 11.345435 6.559152 7.246046 38 H 6.777948 10.755527 12.654139 7.956367 8.736193 39 H 7.115141 9.726064 9.761270 5.784432 7.439749 40 H 4.914746 7.361761 7.994575 3.630797 5.625028 41 H 6.572031 4.511425 2.587427 2.246509 3.717542 42 H 8.876305 4.501174 2.595682 5.986471 6.034118 43 H 7.360494 2.554935 4.506251 5.764469 5.385088 44 H 4.132339 2.332589 6.142905 3.360198 2.075682 45 H 3.539609 3.866615 6.737629 2.711246 2.044944 46 H 4.209280 4.652977 5.517747 2.613276 5.167275 47 H 3.468088 4.386183 6.609937 3.937055 5.954496 48 H 4.613154 3.476669 4.914416 3.345839 5.238193 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466549 6.425978 0.000000 9 N 9.122385 11.216679 7.624818 0.000000 10 C 1.319994 1.359449 5.751996 9.906210 0.000000 11 C 2.203585 1.321105 5.646414 11.277614 2.087857 12 C 2.437076 3.601740 3.345055 9.963242 3.473959 13 C 3.301841 4.374612 2.956534 9.969848 4.273108 14 C 4.629265 5.867736 2.474657 10.037623 5.725491 15 C 5.747670 6.877238 3.182638 10.375739 6.759847 16 C 4.751808 6.433661 1.302751 8.885392 6.010691 17 C 6.075051 8.066781 2.305095 7.760350 7.393250 18 C 5.272165 7.377974 1.379616 6.862360 6.578433 19 C 8.199316 10.350175 6.482556 1.159764 9.068493 20 C 5.636087 7.864024 2.463311 5.387726 6.864975 21 C 6.520167 8.772488 3.726313 4.831178 7.711174 22 C 7.227980 9.483261 4.871061 3.508574 8.312332 23 C 7.153501 9.366596 5.079824 2.595340 8.142469 24 C 6.354715 8.518282 4.247554 3.509687 7.341122 25 C 5.545021 7.727958 2.868414 4.832473 6.661974 26 C 3.999004 4.278324 4.421830 11.312005 4.595049 27 C 4.340754 4.331478 5.189456 11.487529 4.671019 28 C 5.404005 4.863849 6.540565 12.802562 5.484698 29 C 6.097645 5.325489 7.210186 13.886474 6.163703 30 C 5.860280 5.278453 6.682703 13.750844 6.106100 31 C 4.879376 4.773915 5.351753 12.528740 5.370725 32 H 2.099124 2.151191 6.384639 9.622772 1.080776 33 H 3.231721 2.148380 6.122068 12.215284 3.147491 34 H 3.256752 5.001836 1.932136 8.131723 4.376292 35 H 5.106184 6.103852 3.316631 10.931534 6.142467 36 H 6.946145 8.964593 3.347760 7.718086 8.253519 37 H 6.884744 9.092817 4.065614 5.634832 8.101671 38 H 8.046148 10.285694 5.828044 3.490545 9.100590 39 H 6.617072 8.665822 4.887772 3.492544 7.480591 40 H 5.158115 7.225055 2.525037 5.646185 6.245331 41 H 4.131939 4.405852 4.940075 10.687281 4.474737 42 H 7.034076 6.032823 8.284964 14.889252 6.972154 43 H 6.658985 5.957906 7.441037 14.659835 6.880177 44 H 3.261386 3.970517 4.038044 10.876951 4.124665 45 H 2.518846 4.195171 2.735953 9.114948 3.753249 46 H 5.642854 6.904703 3.002763 9.652437 6.638962 47 H 6.654766 7.874657 3.486466 10.575485 7.730530 48 H 6.076237 6.861454 4.185250 11.332458 6.939972 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344156 1.553579 0.000000 14 C 4.760907 2.549590 1.563919 0.000000 15 C 5.838118 3.921390 2.560063 1.535504 0.000000 16 C 5.441905 2.967685 2.521312 1.506431 2.487561 17 C 7.219166 4.774134 4.810566 3.917156 4.684453 18 C 6.664695 4.354523 4.256962 3.669094 4.360122 19 C 10.323481 8.892444 8.891103 8.910301 9.277682 20 C 7.367039 5.318051 5.262222 4.931705 5.495517 21 C 8.335978 6.337941 6.492833 6.137826 6.787501 22 C 9.206035 7.409794 7.555153 7.334376 7.902851 23 C 9.208671 7.603665 7.589391 7.528768 7.942992 24 C 8.340785 6.779670 6.571249 6.589641 6.879500 25 C 7.377138 5.594159 5.323409 5.230154 5.568431 26 C 3.218076 2.512301 1.526222 2.538051 3.003945 27 C 3.601096 3.567188 2.532943 3.629277 3.682711 28 C 4.234365 4.702023 3.806366 4.779153 4.685930 29 C 4.540694 5.063735 4.350784 5.133799 5.127416 30 C 4.237408 4.383103 3.849034 4.427686 4.660363 31 C 3.580520 3.107858 2.563038 3.125058 3.626182 32 H 3.131378 4.460437 5.201321 6.634695 7.614288 33 H 1.080494 2.855928 3.535378 4.813792 5.836632 34 H 4.362868 2.652012 1.924582 2.492022 3.080506 35 H 4.876478 2.751058 2.166608 1.092191 2.154723 36 H 8.143468 5.732208 5.869595 4.953864 5.684390 37 H 8.574842 6.486780 6.781586 6.303529 7.067451 38 H 10.034107 8.262224 8.511615 8.263931 8.883444 39 H 8.593609 7.243098 6.916172 7.065051 7.216671 40 H 6.843852 5.128231 4.620125 4.608411 4.789568 41 H 3.903807 3.806619 2.724853 3.871180 3.833382 42 H 5.364274 6.108266 5.433628 6.185556 6.095485 43 H 4.894546 5.066184 4.698287 5.102178 5.373534 44 H 2.736691 1.090444 2.190114 2.809526 4.228167 45 H 3.309674 1.090355 2.180551 2.760735 4.197430 46 H 6.018638 4.219305 2.780696 2.169156 1.091988 47 H 6.795570 4.715973 3.511019 2.171879 1.092396 48 H 5.800416 4.242642 2.824539 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735265 6.613934 5.702600 0.000000 20 C 3.596538 2.537557 1.474721 4.227963 0.000000 21 C 4.717024 3.034917 2.503581 3.719741 1.400147 22 C 5.972981 4.411724 3.775514 2.453607 2.420846 23 C 6.316627 5.202919 4.267032 1.435576 2.792387 24 C 5.538289 4.939196 3.764732 2.454094 2.420861 25 C 4.155609 3.756535 2.486786 3.720525 1.399736 26 C 3.866612 6.243161 5.749485 10.262309 6.751181 27 C 4.882595 7.241866 6.556931 10.503551 7.366957 28 C 6.138315 8.535583 7.910952 11.839837 8.748557 29 C 6.585637 8.991101 8.552282 12.884241 9.541147 30 C 5.873816 8.213024 7.955468 12.697205 9.080804 31 C 4.527276 6.847128 6.598105 11.453791 7.747849 32 H 6.805684 8.010177 7.107141 8.880275 7.184533 33 H 5.698510 7.610848 7.192414 11.230157 8.046856 34 H 2.457984 4.200505 3.180664 7.074681 3.776424 35 H 2.119981 4.266777 4.328941 9.790790 5.699081 36 H 3.489964 1.079758 2.208548 6.611125 2.939757 37 H 4.822924 2.753642 2.729096 4.584930 2.160948 38 H 6.859840 5.077499 4.648854 2.674881 3.403761 39 H 6.179786 5.875619 4.633398 2.675718 3.403880 40 H 3.777966 4.022733 2.686199 4.594122 2.150692 41 H 4.904750 7.145186 6.286113 9.746388 6.909155 42 H 7.650912 10.058954 9.630195 13.903130 10.613143 43 H 6.517099 8.771333 8.654338 13.588215 9.854706 44 H 3.357951 5.096875 4.952259 9.789635 6.060334 45 H 2.577496 3.928666 3.507308 8.031122 4.422337 46 H 2.771906 4.807055 4.203458 8.591454 5.103838 47 H 2.697667 4.501510 4.416762 9.467767 5.611413 48 H 3.440314 5.716753 5.412937 10.250620 6.539025 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426247 1.399035 0.000000 25 C 2.414115 2.788949 2.407746 1.386147 0.000000 26 C 8.007213 9.044317 9.000916 7.907730 6.705046 27 C 8.681540 9.584492 9.342118 8.136517 7.060652 28 C 10.064747 10.967912 10.702944 9.477304 8.425722 29 C 10.819741 11.822578 11.684586 10.514504 9.381471 30 C 10.294147 11.397413 11.421933 10.345950 9.123458 31 C 8.937402 10.064999 10.149492 9.124004 7.869217 32 H 7.941155 8.373925 8.098917 7.351216 6.863828 33 H 9.045021 10.002330 10.063009 9.176738 8.129957 34 H 5.095232 5.981349 5.821144 4.711839 3.530258 35 H 6.793328 8.061545 8.386173 7.534956 6.162571 36 H 2.942447 4.261694 5.272130 5.280895 4.280843 37 H 1.084441 2.133518 3.385781 3.873018 3.401674 38 H 2.147061 1.083879 2.157193 3.407922 3.872801 39 H 3.872792 3.408040 2.156643 1.083982 2.147728 40 H 3.395353 3.872502 3.390965 2.142655 1.083569 41 H 8.242472 9.030512 8.656176 7.397839 6.423778 42 H 11.897806 12.889534 12.723613 11.533930 10.422769 43 H 11.020935 12.176365 12.284332 11.254778 9.999577 44 H 6.997700 8.150156 8.470780 7.718469 6.494141 45 H 5.340789 6.428864 6.725126 6.024430 4.851062 46 H 6.462588 7.449593 7.319988 6.160075 4.928670 47 H 6.816833 7.974090 8.116825 7.144049 5.827880 48 H 7.844576 8.946719 8.938825 7.825332 6.543199 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385359 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442929 2.786012 2.380965 1.390396 0.000000 31 C 1.394849 2.378989 2.720685 2.393949 1.384266 32 H 5.566374 5.501243 6.282219 7.050821 7.102801 33 H 3.044396 3.530866 3.905802 3.892716 3.446155 34 H 3.196979 3.608850 4.993295 5.876873 5.635208 35 H 2.757763 4.039467 4.998033 5.054787 4.098648 36 H 7.296734 8.317002 9.605646 10.030709 9.208101 37 H 8.305085 9.120037 10.488736 11.129246 10.479347 38 H 10.015604 10.600551 11.984802 12.809285 12.338398 39 H 8.135349 8.179835 9.467766 10.597865 10.570855 40 H 5.900551 6.141418 7.484859 8.489625 8.322661 41 H 2.145856 1.081632 2.146140 3.402918 3.867539 42 H 3.907950 3.404623 2.147424 1.083162 2.162387 43 H 3.410006 3.868921 3.377563 2.162370 1.083405 44 H 2.750572 3.990139 4.925306 4.984206 4.056035 45 H 3.461281 4.469461 5.690263 6.121089 5.430060 46 H 3.332385 3.678598 4.771562 5.477334 5.249577 47 H 4.010718 4.743387 5.667683 5.991331 5.427253 48 H 2.669067 3.205839 3.957387 4.272380 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408503 0.000000 33 H 2.985810 4.162233 0.000000 34 H 4.435166 5.012026 4.928346 0.000000 35 H 2.823026 7.125880 4.723110 3.494266 0.000000 36 H 7.844621 8.823160 8.540547 5.240504 5.211907 37 H 9.100594 8.398660 9.218042 5.625593 6.805905 38 H 10.991426 9.119783 10.834883 7.002024 8.928489 39 H 9.425197 7.399871 9.455445 4.997896 8.072680 40 H 7.126310 6.512317 7.556130 2.755425 5.623749 41 H 3.366938 5.160046 4.110502 3.168632 4.522076 42 H 3.386795 7.810535 4.654803 6.930186 6.062204 43 H 2.135496 7.895863 3.966507 6.556833 4.571272 44 H 2.819340 5.160286 2.701157 3.632094 2.565131 45 H 4.112960 4.601914 3.798857 2.537819 3.069295 46 H 4.259644 7.385757 6.174262 2.651960 3.061314 47 H 4.434013 8.584123 6.758975 3.894338 2.513365 48 H 3.078347 7.834942 5.639174 3.746419 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336541 0.000000 38 H 4.726960 2.457849 0.000000 39 H 6.291333 4.956955 4.302716 0.000000 40 H 4.746949 4.297681 4.956361 2.472530 0.000000 41 H 8.220921 8.792518 10.068878 7.338636 5.459824 42 H 11.094662 12.212329 13.880721 11.576600 9.511255 43 H 9.717274 11.122348 13.085528 11.532156 9.240404 44 H 5.987108 7.000712 8.946529 8.243165 6.076027 45 H 4.834334 5.445757 7.241032 6.599299 4.560239 46 H 5.817983 6.900145 8.476718 6.381300 4.041057 47 H 5.393532 7.007549 8.908196 7.555030 5.156860 48 H 6.714586 8.126154 9.937365 8.086564 5.700658 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950530 2.518978 0.000000 44 H 4.472763 5.981073 4.535970 0.000000 45 H 4.538769 7.176216 6.086198 1.772236 0.000000 46 H 3.518043 6.437446 6.084166 4.762080 4.409473 47 H 4.912096 6.911061 6.007931 4.909357 4.851879 48 H 3.563529 5.173841 4.576171 4.425118 4.755305 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729782 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5058416362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4633871923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000099 0.000010 -0.000014 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3671 3670. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000788 0.000001523 0.000001353 2 9 0.000000425 0.000001643 0.000001137 3 9 -0.000001796 -0.000000319 -0.000000275 4 8 0.000000201 -0.000000593 0.000000851 5 7 0.000001721 -0.000000217 0.000000457 6 7 0.000002094 0.000000447 -0.000000700 7 7 0.000002717 -0.000000790 0.000000923 8 7 -0.000000797 0.000001438 -0.000000029 9 7 -0.000003537 -0.000001675 -0.000004412 10 6 0.000002034 -0.000002376 -0.000000267 11 6 0.000001006 -0.000000812 -0.000000248 12 6 0.000000413 -0.000000565 0.000000167 13 6 -0.000001482 0.000000895 -0.000001011 14 6 -0.000001435 0.000001468 0.000000594 15 6 -0.000000888 0.000001081 0.000001085 16 6 0.000001973 -0.000000897 0.000000350 17 6 0.000000851 0.000000789 0.000000765 18 6 -0.000000375 0.000000187 0.000000100 19 6 0.000003924 -0.000003670 0.000000697 20 6 -0.000000652 -0.000000301 -0.000000528 21 6 0.000001155 -0.000000746 0.000000107 22 6 -0.000000106 -0.000001505 -0.000001433 23 6 -0.000000756 -0.000001751 -0.000000638 24 6 -0.000000544 -0.000001735 -0.000000950 25 6 -0.000001055 -0.000001241 -0.000000727 26 6 -0.000001632 0.000000592 0.000001025 27 6 -0.000000183 0.000000384 -0.000000069 28 6 -0.000000128 0.000001089 -0.000000783 29 6 -0.000001433 0.000000596 0.000000658 30 6 0.000000193 0.000001242 0.000000406 31 6 0.000000763 0.000001560 0.000000671 32 1 0.000001871 -0.000001931 -0.000000693 33 1 0.000001180 0.000000090 0.000000560 34 1 0.000000199 -0.000000802 -0.000000354 35 1 -0.000000331 0.000001850 0.000000961 36 1 0.000000374 0.000001348 0.000000487 37 1 0.000000412 0.000000060 0.000000384 38 1 0.000000789 -0.000001147 -0.000000541 39 1 -0.000000503 -0.000001925 -0.000001798 40 1 -0.000000788 -0.000000825 -0.000001140 41 1 -0.000000813 -0.000000450 -0.000000776 42 1 -0.000000875 0.000001003 0.000000488 43 1 0.000000164 0.000001901 0.000001097 44 1 0.000000752 0.000000962 0.000000782 45 1 0.000001108 0.000000080 0.000000470 46 1 -0.000001975 0.000000953 -0.000000172 47 1 -0.000001829 0.000001386 0.000000458 48 1 -0.000001618 0.000001705 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004412 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004407 RMS 0.000000438 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= -4.14D-09 DEPred=-4.38D-09 R= 9.44D-01 Trust test= 9.44D-01 RLast= 3.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00005 0.00210 0.00237 0.00360 0.00446 Eigenvalues --- 0.00557 0.00777 0.00841 0.01065 0.01184 Eigenvalues --- 0.01408 0.01573 0.01618 0.01782 0.01893 Eigenvalues --- 0.01918 0.01977 0.02050 0.02089 0.02148 Eigenvalues --- 0.02166 0.02179 0.02249 0.02257 0.02295 Eigenvalues --- 0.02352 0.02408 0.02501 0.02538 0.02688 Eigenvalues --- 0.03313 0.03450 0.03533 0.04163 0.04485 Eigenvalues --- 0.04546 0.04685 0.04937 0.05229 0.05277 Eigenvalues --- 0.05379 0.05424 0.05777 0.05962 0.06881 Eigenvalues --- 0.07739 0.07935 0.08459 0.08790 0.10466 Eigenvalues --- 0.11336 0.12498 0.12675 0.13495 0.13686 Eigenvalues --- 0.13971 0.14296 0.14536 0.14643 0.14830 Eigenvalues --- 0.15380 0.15714 0.15847 0.15934 0.15951 Eigenvalues --- 0.16400 0.16731 0.17670 0.18359 0.19736 Eigenvalues --- 0.20190 0.20570 0.21475 0.21878 0.22037 Eigenvalues --- 0.22161 0.22658 0.22797 0.23140 0.23631 Eigenvalues --- 0.24237 0.24526 0.25087 0.25476 0.26332 Eigenvalues --- 0.26712 0.28484 0.29124 0.29424 0.30738 Eigenvalues --- 0.31082 0.31881 0.32535 0.33612 0.33768 Eigenvalues --- 0.33957 0.34344 0.34496 0.34633 0.35110 Eigenvalues --- 0.35261 0.35419 0.35546 0.35599 0.35663 Eigenvalues --- 0.35756 0.35859 0.36201 0.36531 0.36830 Eigenvalues --- 0.36885 0.37482 0.37867 0.38908 0.39508 Eigenvalues --- 0.39925 0.40734 0.41498 0.42925 0.43277 Eigenvalues --- 0.44651 0.45046 0.45629 0.46775 0.46834 Eigenvalues --- 0.47320 0.47717 0.48532 0.48981 0.50130 Eigenvalues --- 0.50599 0.51003 0.51578 0.52798 0.58266 Eigenvalues --- 0.60125 0.65135 1.24433 Eigenvalue 1 is 4.61D-05 Eigenvector: D16 D13 D59 D62 D15 1 0.20286 0.17637 -0.17121 -0.16860 0.16798 D57 D27 D34 D60 D58 1 -0.16593 0.16515 0.16438 -0.16332 -0.16298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-7.55243038D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18256 0.01321 0.16863 0.00444 0.63116 Iteration 1 RMS(Cart)= 0.00007682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 -0.00001 0.00000 2.65314 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93584 0.00000 0.00000 0.00001 0.00001 2.93585 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00001 -0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78681 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56316 A2 1.86166 0.00000 0.00001 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00001 0.00001 2.25652 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 -0.00001 -0.00001 2.00928 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00000 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90152 0.00000 0.00000 0.00001 0.00001 1.90153 A17 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A18 1.93091 0.00000 0.00000 -0.00001 -0.00001 1.93090 A19 1.91785 0.00000 0.00000 0.00002 0.00001 1.91786 A20 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89738 A21 1.91401 0.00000 0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-8.659288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992583 7.929234 6.676448 2 9 0 -2.010209 10.812038 2.836316 3 9 0 2.406653 9.472968 -0.004630 4 8 0 1.072763 8.393430 4.466343 5 7 0 1.119680 11.166113 5.085583 6 7 0 2.149043 10.902491 5.921979 7 7 0 2.709408 12.540121 4.466515 8 7 0 -0.511091 7.359003 6.486061 9 7 0 3.787753 4.282224 11.980667 10 6 0 3.073347 11.750959 5.511922 11 6 0 1.474196 12.137676 4.226493 12 6 0 -0.104090 10.395727 5.143559 13 6 0 -0.064832 9.168894 4.191214 14 6 0 -1.365199 8.318870 4.371090 15 6 0 -1.373259 7.103163 3.433136 16 6 0 -1.498674 7.859590 5.799582 17 6 0 -2.208940 7.238146 8.040465 18 6 0 -0.890694 7.009083 7.765435 19 6 0 2.996793 4.745265 11.270014 20 6 0 0.109837 6.431273 8.681875 21 6 0 -0.108065 6.401585 10.064640 22 6 0 0.832799 5.846492 10.917010 23 6 0 2.017066 5.317896 10.390752 24 6 0 2.250647 5.350217 9.011733 25 6 0 1.300405 5.904118 8.168148 26 6 0 0.060059 9.652952 2.749187 27 6 0 1.185062 9.327070 1.993822 28 6 0 1.309034 9.802115 0.698376 29 6 0 0.347675 10.602776 0.104268 30 6 0 -0.780334 10.934181 0.846534 31 6 0 -0.902596 10.458315 2.140672 32 1 0 4.042210 11.806900 5.987584 33 1 0 0.810093 12.515981 3.462744 34 1 0 0.910096 7.951571 5.318903 35 1 0 -2.220221 8.956041 4.134805 36 1 0 -2.757204 7.025005 8.945923 37 1 0 -1.010855 6.829893 10.485991 38 1 0 0.658610 5.828920 11.986656 39 1 0 3.169317 4.941179 8.607072 40 1 0 1.475258 5.925704 7.098996 41 1 0 1.959334 8.707862 2.426273 42 1 0 0.479486 10.957032 -0.910803 43 1 0 -1.564408 11.557418 0.433533 44 1 0 -0.944017 11.046241 4.897747 45 1 0 -0.211419 10.060785 6.175631 46 1 0 -0.493066 6.482704 3.614052 47 1 0 -2.269018 6.500644 3.600221 48 1 0 -1.365210 7.425140 2.389421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901248 0.000000 3 F 8.727638 5.419664 0.000000 4 O 4.650492 4.243981 4.788973 0.000000 5 N 5.469821 3.870501 5.516639 2.841378 0.000000 6 N 5.987135 5.179660 6.102015 3.093968 1.352273 7 N 7.658772 5.283806 5.430490 4.457988 2.190520 8 N 2.553275 5.243229 7.423688 2.767290 4.372052 9 N 9.349245 12.644129 13.133872 8.985446 10.101917 10 C 7.263415 5.820909 6.005503 4.045809 2.083416 11 C 6.607978 3.978817 5.086506 3.773335 1.344489 12 C 4.095940 3.021585 5.801652 2.419255 1.447228 13 C 4.035452 2.884469 4.879119 1.403982 2.488343 14 C 2.848661 2.997909 5.891157 2.440961 3.846026 15 C 3.718020 3.810204 5.632224 2.952174 5.045086 16 C 1.733640 4.214210 7.179376 2.945301 4.277694 17 C 1.718209 6.316278 9.540528 4.987845 5.936326 18 C 2.539785 6.325504 8.793016 4.081126 5.338924 19 C 8.192138 11.532696 12.239977 7.956188 9.110326 20 C 3.986306 7.606330 9.485918 4.748473 6.030905 21 C 4.704678 8.678647 10.823465 6.058277 6.999935 22 C 6.078958 9.901362 11.615101 6.939422 7.898495 23 C 6.761045 10.172220 11.201802 6.741605 7.946809 24 C 6.292563 9.280203 9.915453 5.595456 7.107630 25 C 4.975542 7.967201 8.986366 4.466750 6.101104 26 C 5.264333 2.374255 3.622486 2.358090 2.978456 27 C 6.429125 3.622801 2.346781 2.645308 3.597963 28 C 7.599271 4.075304 1.344368 4.029614 4.598253 29 C 7.842110 3.614899 2.351110 4.943143 5.072163 30 C 6.921824 2.342380 3.607840 4.795040 4.651170 31 C 5.597996 1.354935 4.065016 3.684364 3.641851 32 H 8.062204 6.895797 6.635428 4.773213 3.124963 33 H 6.769526 3.354093 4.881764 4.251075 2.133446 34 H 4.132109 4.782645 5.735359 0.973940 3.229806 35 H 2.847951 2.274842 6.229775 3.357111 4.116229 36 H 2.454292 7.226819 10.619338 6.050443 6.861576 37 H 4.432653 8.681804 11.345410 6.559137 7.246130 38 H 6.777968 10.755594 12.654078 7.956340 8.736306 39 H 7.115110 9.726053 9.761157 5.784394 7.439873 40 H 4.914700 7.361738 7.994503 3.630776 5.625136 41 H 6.572042 4.511426 2.587425 2.246500 3.717519 42 H 8.876327 4.501167 2.595683 5.986462 6.034087 43 H 7.360529 2.554935 4.506246 5.764464 5.385074 44 H 4.132327 2.332620 6.142921 3.360195 2.075692 45 H 3.539661 3.866659 6.737615 2.711247 2.044941 46 H 4.209311 4.652927 5.517690 2.613254 5.167270 47 H 3.468081 4.386189 6.609960 3.937043 5.954509 48 H 4.613139 3.476610 4.914472 3.345879 5.238211 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466632 6.426054 0.000000 9 N 9.122555 11.216870 7.624783 0.000000 10 C 1.319994 1.359450 5.752079 9.906414 0.000000 11 C 2.203582 1.321107 5.646479 11.277761 2.087861 12 C 2.437079 3.601748 3.345094 9.963303 3.473967 13 C 3.301840 4.374628 2.956548 9.969832 4.273113 14 C 4.629281 5.867750 2.474661 10.037584 5.725506 15 C 5.747681 6.877250 3.182631 10.375646 6.759857 16 C 4.751848 6.433692 1.302751 8.885363 6.010730 17 C 6.075147 8.066859 2.305096 7.760348 7.393346 18 C 5.272281 7.378075 1.379616 6.862347 6.578550 19 C 8.199487 10.350361 6.482521 1.159764 9.068695 20 C 5.636237 7.864163 2.463297 5.387718 6.865133 21 C 6.520301 8.772616 3.726299 4.831175 7.711318 22 C 7.228137 9.483419 4.871041 3.508568 8.312506 23 C 7.153674 9.366775 5.079794 2.595338 8.142666 24 C 6.354892 8.518462 4.247521 3.509683 7.341322 25 C 5.545195 7.728125 2.868384 4.832467 6.662163 26 C 3.998976 4.278319 4.421837 11.311969 4.595023 27 C 4.340694 4.331459 5.189454 11.487451 4.670961 28 C 5.403930 4.863805 6.540561 12.802473 5.484616 29 C 6.097582 5.325438 7.210189 13.886409 6.163630 30 C 5.860239 5.278410 6.682713 13.750814 6.106049 31 C 4.879351 4.773891 5.351767 12.528726 5.370696 32 H 2.099129 2.151192 6.384733 9.623021 1.080777 33 H 3.231714 2.148380 6.122124 12.215409 3.147492 34 H 3.256780 5.001888 1.932140 8.131673 4.376330 35 H 5.106185 6.103844 3.316634 10.931509 6.142466 36 H 6.946250 8.964678 3.347760 7.718095 8.253625 37 H 6.884854 9.092918 4.065607 5.634830 8.101787 38 H 8.046293 10.285841 5.828027 3.490535 9.100752 39 H 6.617244 8.666006 4.887736 3.492539 7.480793 40 H 5.158271 7.225206 2.524998 5.646182 6.245501 41 H 4.131869 4.405838 4.940071 10.687181 4.474673 42 H 7.034010 6.032767 8.284965 14.889180 6.972075 43 H 6.658955 5.957865 7.441052 14.659822 6.880136 44 H 3.261400 3.970536 4.038055 10.877009 4.124688 45 H 2.518847 4.195166 2.736018 9.115020 3.753250 46 H 5.642852 6.904697 3.002776 9.652346 6.638955 47 H 6.654778 7.874673 3.486425 10.575336 7.730541 48 H 6.076257 6.861477 4.185254 11.332385 6.939993 11 12 13 14 15 11 C 0.000000 12 C 2.523170 0.000000 13 C 3.344177 1.553583 0.000000 14 C 4.760919 2.549596 1.563921 0.000000 15 C 5.838128 3.921392 2.560060 1.535502 0.000000 16 C 5.441928 2.967696 2.521314 1.506434 2.487564 17 C 7.219229 4.774177 4.810584 3.917164 4.684449 18 C 6.664779 4.354576 4.256981 3.669097 4.360107 19 C 10.323625 8.892505 8.891089 8.910262 9.277591 20 C 7.367153 5.318114 5.262235 4.931695 5.495477 21 C 8.336081 6.337998 6.492843 6.137823 6.787472 22 C 9.206162 7.409861 7.555160 7.334366 7.902803 23 C 9.208811 7.603730 7.589385 7.528738 7.942915 24 C 8.340924 6.779729 6.571237 6.589599 6.879409 25 C 7.377269 5.594220 5.323406 5.230117 5.568351 26 C 3.218085 2.512305 1.526221 2.538051 3.003933 27 C 3.601100 3.567181 2.532940 3.629284 3.682716 28 C 4.234352 4.702015 3.806361 4.779159 4.685931 29 C 4.540673 5.063735 4.350782 5.133803 5.127403 30 C 4.237385 4.383112 3.849034 4.427687 4.660340 31 C 3.580508 3.107870 2.563040 3.125058 3.626159 32 H 3.131382 4.460447 5.201328 6.634717 7.614306 33 H 1.080490 2.855932 3.535414 4.813806 5.836652 34 H 4.362917 2.652021 1.924590 2.492032 3.080523 35 H 4.876467 2.751053 2.166608 1.092191 2.154725 36 H 8.143535 5.732255 5.869615 4.953873 5.684384 37 H 8.574926 6.486831 6.781601 6.303541 7.067445 38 H 10.034228 8.262289 8.511623 8.263928 8.883406 39 H 8.593747 7.243149 6.916148 7.064996 7.216564 40 H 6.843966 5.128272 4.620104 4.608352 4.789466 41 H 3.903816 3.806606 2.724851 3.871194 3.833407 42 H 5.364250 6.108267 5.433626 6.185560 6.095471 43 H 4.894524 5.066202 4.698291 5.102179 5.373504 44 H 2.736707 1.090444 2.190110 2.809504 4.228143 45 H 3.309670 1.090357 2.180567 2.760769 4.197461 46 H 6.018630 4.219294 2.780668 2.169153 1.091989 47 H 6.795587 4.715981 3.511021 2.171882 1.092397 48 H 5.800436 4.242651 2.824556 2.173882 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226563 1.365974 0.000000 19 C 7.735236 6.613932 5.702587 0.000000 20 C 3.596528 2.537554 1.474716 4.227955 0.000000 21 C 4.717022 3.034929 2.503578 3.719740 1.400143 22 C 5.972973 4.411734 3.775510 2.453606 2.420842 23 C 6.316604 5.202917 4.267021 1.435574 2.792381 24 C 5.538256 4.939186 3.764720 2.454085 2.420858 25 C 4.155578 3.756520 2.486773 3.720516 1.399736 26 C 3.866614 6.243177 5.749497 10.262275 6.751183 27 C 4.882596 7.241874 6.556931 10.503477 7.366939 28 C 6.138316 8.535592 7.910951 11.839754 8.748537 29 C 6.585641 8.991119 8.552290 12.884182 9.541139 30 C 5.873824 8.213053 7.955487 12.697177 9.080813 31 C 4.527284 6.847158 6.598128 11.453779 7.747865 32 H 6.805732 8.010287 7.107274 8.880521 7.184714 33 H 5.698526 7.610889 7.192479 11.230278 8.046947 34 H 2.457984 4.200507 3.180667 7.074632 3.776413 35 H 2.119981 4.266787 4.328945 9.790765 5.699077 36 H 3.489970 1.079757 2.208544 6.611135 2.939756 37 H 4.822932 2.753666 2.729097 4.584933 2.160945 38 H 6.859839 5.077518 4.648853 2.674880 3.403757 39 H 6.179746 5.875606 4.633386 2.675706 3.403879 40 H 3.777918 4.022708 2.686182 4.594115 2.150692 41 H 4.904752 7.145189 6.286108 9.746294 6.909128 42 H 7.650916 10.058973 9.630202 13.903063 10.613133 43 H 6.517110 8.771370 8.654365 13.588204 9.854725 44 H 3.357930 5.096890 4.952284 9.789692 6.060376 45 H 2.577537 3.928738 3.507389 8.031196 4.422422 46 H 2.771931 4.807083 4.203470 8.591366 5.103819 47 H 2.697657 4.501475 4.416706 9.467621 5.611325 48 H 3.440313 5.716742 5.412928 10.250548 6.538999 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407678 1.399589 0.000000 24 C 2.788819 2.426245 1.399034 0.000000 25 C 2.414113 2.788946 2.407743 1.386146 0.000000 26 C 8.007216 9.044313 9.000894 7.907698 6.705025 27 C 8.681517 9.584456 9.342063 8.136455 7.060610 28 C 10.064724 10.967873 10.702882 9.477232 8.425672 29 C 10.819737 11.822562 11.684544 10.514448 9.381431 30 C 10.294166 11.397424 11.421918 10.345916 9.123434 31 C 8.937427 10.065019 10.149490 9.123984 7.869205 32 H 7.941322 8.374128 8.099152 7.351458 6.864050 33 H 9.045103 10.002434 10.063126 9.176854 8.130066 34 H 5.095206 5.981315 5.821106 4.711806 3.530241 35 H 6.793335 8.061547 8.386154 7.534923 6.162541 36 H 2.942468 4.261714 5.272135 5.280892 4.280831 37 H 1.084442 2.133522 3.385781 3.873019 3.401673 38 H 2.147064 1.083879 2.157188 3.407918 3.872798 39 H 3.872792 3.408037 2.156643 1.083982 2.147728 40 H 3.395352 3.872500 3.390965 2.142657 1.083571 41 H 8.242433 9.030456 8.656104 7.397765 6.423729 42 H 11.897800 12.889515 12.723566 11.533868 10.422725 43 H 11.020969 12.176394 12.284332 11.254755 9.999562 44 H 6.997744 8.150214 8.470835 7.718513 6.494181 45 H 5.340863 6.428945 6.725205 6.024508 4.851146 46 H 6.462576 7.449556 7.319919 6.159988 4.928600 47 H 6.816762 7.973994 8.116694 7.143901 5.827743 48 H 7.844556 8.946684 8.938768 7.825263 6.543142 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405829 1.385358 0.000000 29 C 2.824975 2.428798 1.385003 0.000000 30 C 2.442928 2.786011 2.380963 1.390392 0.000000 31 C 1.394849 2.378990 2.720684 2.393948 1.384266 32 H 5.566348 5.501180 6.282128 7.050738 7.102744 33 H 3.044446 3.530933 3.905860 3.892756 3.446173 34 H 3.196983 3.608846 4.993289 5.876872 5.635211 35 H 2.757771 4.039483 4.998052 5.054805 4.098663 36 H 7.296753 8.317011 9.605657 10.030731 9.208136 37 H 8.305098 9.120026 10.488727 11.129259 10.479383 38 H 10.015604 10.600516 11.984765 12.809275 12.338419 39 H 8.135300 8.179754 9.467672 10.597784 10.570798 40 H 5.900508 6.141360 7.484793 8.489562 8.322609 41 H 2.145859 1.081632 2.146137 3.402918 3.867538 42 H 3.907949 3.404623 2.147426 1.083162 2.162383 43 H 3.410006 3.868920 3.377558 2.162364 1.083405 44 H 2.750587 3.990151 4.925322 4.984232 4.056067 45 H 3.461293 4.469455 5.690256 6.121094 5.430080 46 H 3.332328 3.678543 4.771500 5.477263 5.249507 47 H 4.010724 4.743403 5.667704 5.991348 5.427267 48 H 2.669077 3.205889 3.957426 4.272384 3.877622 31 32 33 34 35 31 C 0.000000 32 H 6.408472 0.000000 33 H 2.985828 4.162234 0.000000 34 H 4.435174 5.012069 4.928404 0.000000 35 H 2.823035 7.125885 4.723097 3.494272 0.000000 36 H 7.844655 8.823282 8.540590 5.240504 5.211920 37 H 9.100632 8.398794 9.218105 5.625567 6.805927 38 H 10.991454 9.119971 10.834981 7.001987 8.928501 39 H 9.425157 7.400120 9.455563 4.997859 8.072634 40 H 7.126270 6.512522 7.556224 2.755408 5.623694 41 H 3.366941 5.159975 4.110572 3.168626 4.522096 42 H 3.386793 7.810443 4.654840 6.930184 6.062222 43 H 2.135497 7.895815 3.966513 6.556840 4.571287 44 H 2.819367 5.160311 2.701161 3.632091 2.565095 45 H 4.112986 4.601917 3.798846 2.537827 3.069319 46 H 4.259582 7.385759 6.174265 2.651971 3.061314 47 H 4.434022 8.584139 6.759002 3.894332 2.513391 48 H 3.078317 7.834972 5.639205 3.746467 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726994 2.457856 0.000000 39 H 6.291327 4.956956 4.302711 0.000000 40 H 4.746929 4.297679 4.956360 2.472533 0.000000 41 H 8.220923 8.792488 10.068819 7.338545 5.459769 42 H 11.094684 12.212342 13.880708 11.576511 9.511188 43 H 9.717320 11.122402 13.085571 11.532108 9.240355 44 H 5.987128 7.000752 8.946591 8.243202 6.076041 45 H 4.834407 5.445821 7.241108 6.599367 4.560304 46 H 5.818011 6.900159 8.476691 6.381191 4.040963 47 H 5.393496 7.007510 8.908115 7.554864 5.156703 48 H 6.714571 8.126151 9.937338 8.086482 5.700584 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950529 2.518969 0.000000 44 H 4.472767 5.981101 4.536010 0.000000 45 H 4.538751 7.176222 6.086229 1.772233 0.000000 46 H 3.518013 6.437373 6.084093 4.762047 4.409498 47 H 4.912120 6.911078 6.007941 4.909343 4.851912 48 H 3.563612 5.173842 4.576122 4.425095 4.755339 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774413 1.771327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320453 0.0729778 0.0655352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5033329997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4608785906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000034 0.000014 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000001411 0.000003414 0.000000556 2 9 -0.000001910 0.000002169 0.000003047 3 9 -0.000001832 -0.000000027 0.000000174 4 8 0.000001763 -0.000003127 0.000004445 5 7 0.000003612 -0.000001443 0.000001512 6 7 0.000001786 -0.000002769 0.000000478 7 7 0.000001826 -0.000001648 -0.000000936 8 7 -0.000001471 0.000002419 -0.000002018 9 7 -0.000002993 -0.000002324 -0.000004696 10 6 -0.000001383 0.000000102 -0.000000684 11 6 0.000002604 0.000000632 0.000002089 12 6 0.000001266 -0.000000682 0.000000008 13 6 -0.000002369 0.000001460 0.000001829 14 6 -0.000001226 0.000004109 0.000003166 15 6 -0.000001268 -0.000000120 0.000001266 16 6 0.000000913 -0.000003544 0.000000570 17 6 -0.000000827 0.000000628 -0.000000425 18 6 0.000001725 0.000001196 -0.000001126 19 6 0.000003796 -0.000003045 0.000003415 20 6 0.000001041 -0.000000398 -0.000001275 21 6 0.000000061 -0.000002684 0.000002911 22 6 -0.000001730 0.000001026 -0.000000016 23 6 0.000001561 -0.000003084 -0.000002587 24 6 -0.000000850 -0.000001805 -0.000002183 25 6 0.000001286 -0.000000106 -0.000001985 26 6 -0.000000506 0.000001992 0.000000660 27 6 -0.000000493 0.000000911 0.000000754 28 6 -0.000000062 0.000000779 -0.000002951 29 6 0.000000693 -0.000000198 -0.000000217 30 6 -0.000001658 0.000001655 0.000000768 31 6 0.000003218 0.000000239 -0.000000113 32 1 0.000000950 -0.000002977 -0.000001199 33 1 0.000000470 0.000000648 -0.000002097 34 1 -0.000000256 0.000001084 -0.000003978 35 1 -0.000000454 0.000001412 0.000000716 36 1 -0.000000069 0.000001373 0.000000746 37 1 0.000001014 -0.000000102 0.000000333 38 1 0.000000148 -0.000001442 -0.000000400 39 1 -0.000000763 -0.000002367 -0.000001859 40 1 -0.000001334 -0.000001740 0.000000270 41 1 -0.000001473 -0.000000580 -0.000000886 42 1 -0.000000571 0.000000918 0.000000573 43 1 -0.000000161 0.000002391 0.000001514 44 1 0.000001671 0.000002525 0.000000503 45 1 0.000000718 -0.000001517 -0.000001076 46 1 -0.000002165 0.000000953 -0.000000159 47 1 -0.000001618 0.000001853 0.000000726 48 1 -0.000001267 0.000001836 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003950 RMS 0.000000979 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= 3.63D-10 DEPred=-8.66D-11 R=-4.19D+00 Trust test=-4.19D+00 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00014 0.00199 0.00229 0.00346 0.00417 Eigenvalues --- 0.00646 0.00809 0.00871 0.01289 0.01323 Eigenvalues --- 0.01498 0.01611 0.01754 0.01850 0.01916 Eigenvalues --- 0.01975 0.02065 0.02078 0.02083 0.02150 Eigenvalues --- 0.02168 0.02176 0.02219 0.02280 0.02310 Eigenvalues --- 0.02371 0.02486 0.02491 0.02633 0.02721 Eigenvalues --- 0.03148 0.03388 0.03739 0.04110 0.04487 Eigenvalues --- 0.04635 0.04775 0.04938 0.05237 0.05334 Eigenvalues --- 0.05442 0.05740 0.05823 0.06123 0.07213 Eigenvalues --- 0.07495 0.07968 0.08323 0.09077 0.11398 Eigenvalues --- 0.11857 0.12522 0.12817 0.13666 0.13759 Eigenvalues --- 0.14013 0.14383 0.14615 0.14725 0.15066 Eigenvalues --- 0.15398 0.15741 0.15897 0.15921 0.16107 Eigenvalues --- 0.16823 0.17257 0.17905 0.18263 0.19593 Eigenvalues --- 0.19769 0.20610 0.21411 0.21933 0.22182 Eigenvalues --- 0.22297 0.22618 0.23073 0.23304 0.23414 Eigenvalues --- 0.24235 0.24331 0.24685 0.26117 0.26298 Eigenvalues --- 0.27854 0.28194 0.29542 0.29681 0.30336 Eigenvalues --- 0.31319 0.31975 0.32678 0.33347 0.34107 Eigenvalues --- 0.34282 0.34371 0.34689 0.35030 0.35186 Eigenvalues --- 0.35370 0.35393 0.35518 0.35600 0.35730 Eigenvalues --- 0.35771 0.35982 0.36455 0.36593 0.36829 Eigenvalues --- 0.37339 0.37449 0.37650 0.38929 0.39094 Eigenvalues --- 0.39978 0.41608 0.42492 0.43278 0.44310 Eigenvalues --- 0.44791 0.45399 0.45600 0.46809 0.47297 Eigenvalues --- 0.47930 0.48477 0.48915 0.49662 0.50059 Eigenvalues --- 0.50344 0.50920 0.51370 0.53066 0.58083 Eigenvalues --- 0.60134 0.62299 1.25718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-4.38567626D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00540 -0.07490 0.01842 1.05497 0.00691 Iteration 1 RMS(Cart)= 0.00010308 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 3.27611 0.00000 0.00000 0.00001 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00001 0.00000 0.00001 2.56047 R4 2.54049 0.00000 0.00000 -0.00001 -0.00001 2.54048 R5 2.65314 0.00000 0.00001 0.00000 0.00001 2.65315 R6 1.84048 0.00000 -0.00001 0.00000 -0.00001 1.84047 R7 2.55543 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00001 2.54072 R9 2.73487 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 -0.00001 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19164 0.00000 0.00000 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93585 0.00000 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00001 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78681 0.00000 0.00001 -0.00001 0.00000 2.78681 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00001 0.00000 0.00001 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00001 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 -0.00001 0.00002 0.00001 -3.11570 D88 0.01612 0.00000 0.00001 0.00000 0.00001 0.01613 D89 3.13836 0.00000 0.00002 -0.00003 -0.00001 3.13835 D90 0.00069 0.00000 0.00001 -0.00002 -0.00001 0.00068 D91 0.00650 0.00000 0.00000 -0.00001 -0.00001 0.00649 D92 -3.13117 0.00000 -0.00001 0.00000 -0.00001 -3.13118 D93 3.14121 0.00000 -0.00001 0.00001 0.00001 3.14122 D94 0.00260 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00431 0.00000 0.00000 0.00000 0.00001 -0.00430 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14027 D97 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D98 -3.13538 0.00000 0.00002 -0.00001 0.00001 -3.13538 D99 3.13858 0.00000 -0.00001 0.00002 0.00001 3.13859 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00322 D101 -3.10929 0.00000 -0.00002 0.00001 -0.00001 -3.10930 D102 0.02668 0.00000 0.00000 0.00001 0.00001 0.02669 D103 0.00160 0.00000 0.00000 -0.00003 -0.00003 0.00157 D104 3.13756 0.00000 0.00002 -0.00002 -0.00001 3.13756 D105 -0.02270 0.00000 0.00001 -0.00002 -0.00001 -0.02271 D106 3.10818 0.00000 0.00002 0.00001 0.00002 3.10820 D107 -3.13280 0.00000 -0.00001 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00004 0.00004 -0.00188 D109 3.13944 0.00000 0.00000 0.00001 0.00001 3.13945 D110 -0.00022 0.00000 0.00000 -0.00001 0.00000 -0.00023 D111 0.00351 0.00000 -0.00002 0.00000 -0.00001 0.00350 D112 -3.13615 0.00000 -0.00002 -0.00001 -0.00003 -3.13618 D113 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14056 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00003 0.00003 -0.00090 D116 3.13996 0.00000 0.00000 0.00002 0.00002 3.13998 D117 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00061 D118 3.14120 0.00000 0.00000 0.00000 -0.00001 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 D121 3.13188 0.00000 0.00001 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 D123 -0.00871 0.00000 0.00001 0.00000 0.00001 -0.00870 D124 -3.13977 0.00000 0.00000 -0.00003 -0.00003 -3.13980 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-7.320772D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992576 7.929270 6.676451 2 9 0 -2.010220 10.812031 2.836286 3 9 0 2.406708 9.473057 -0.004598 4 8 0 1.072741 8.393403 4.466323 5 7 0 1.119645 11.166046 5.085639 6 7 0 2.148965 10.902396 5.922074 7 7 0 2.709395 12.540070 4.466667 8 7 0 -0.511109 7.358950 6.486016 9 7 0 3.787828 4.282306 11.980624 10 6 0 3.073279 11.750882 5.512070 11 6 0 1.474189 12.137638 4.226590 12 6 0 -0.104141 10.395681 5.143547 13 6 0 -0.064861 9.168864 4.191191 14 6 0 -1.365221 8.318834 4.371062 15 6 0 -1.373273 7.103129 3.433101 16 6 0 -1.498690 7.859537 5.799547 17 6 0 -2.208922 7.238185 8.040465 18 6 0 -0.890686 7.009085 7.765411 19 6 0 2.996849 4.745350 11.269998 20 6 0 0.109852 6.431287 8.681852 21 6 0 -0.107974 6.401746 10.064636 22 6 0 0.832901 5.846674 10.917002 23 6 0 2.017107 5.317949 10.390729 24 6 0 2.250605 5.350114 9.011693 25 6 0 1.300352 5.903992 8.168108 26 6 0 0.060056 9.652957 2.749176 27 6 0 1.185083 9.327115 1.993827 28 6 0 1.309074 9.802179 0.698386 29 6 0 0.347704 10.602817 0.104268 30 6 0 -0.780315 10.934207 0.846523 31 6 0 -0.902583 10.458333 2.140656 32 1 0 4.042120 11.806805 5.987776 33 1 0 0.810120 12.515957 3.462812 34 1 0 0.910037 7.951483 5.318840 35 1 0 -2.220246 8.956002 4.134772 36 1 0 -2.757166 7.025096 8.945946 37 1 0 -1.010710 6.830168 10.485995 38 1 0 0.658769 5.829220 11.986661 39 1 0 3.169224 4.940974 8.607016 40 1 0 1.475137 5.925454 7.098942 41 1 0 1.959352 8.707903 2.426276 42 1 0 0.479523 10.957075 -0.910801 43 1 0 -1.564396 11.557433 0.433518 44 1 0 -0.944032 11.046233 4.897698 45 1 0 -0.211526 10.060717 6.175605 46 1 0 -0.493105 6.482648 3.614051 47 1 0 -2.269058 6.500634 3.600143 48 1 0 -1.365165 7.425122 2.389390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901245 0.000000 3 F 8.727656 5.419661 0.000000 4 O 4.650472 4.243987 4.788972 0.000000 5 N 5.469713 3.870526 5.516635 2.841355 0.000000 6 N 5.986986 5.179679 6.102040 3.093948 1.352270 7 N 7.658662 5.283846 5.430507 4.457968 2.190519 8 N 2.553275 5.243246 7.423690 2.767279 4.372001 9 N 9.349249 12.644112 13.133809 8.985407 10.101776 10 C 7.263270 5.820929 6.005533 4.045788 2.083401 11 C 6.607888 3.978855 5.086505 3.773317 1.344492 12 C 4.095856 3.021578 5.801638 2.419256 1.447227 13 C 4.035422 2.884473 4.879122 1.403985 2.488338 14 C 2.848660 2.997931 5.891187 2.440962 3.846011 15 C 3.718060 3.810228 5.632281 2.952175 5.045078 16 C 1.733643 4.214238 7.179393 2.945294 4.277657 17 C 1.718210 6.316276 9.540531 4.987819 5.936198 18 C 2.539786 6.325506 8.793009 4.081099 5.338814 19 C 8.192144 11.532686 12.239935 7.956160 9.110188 20 C 3.986307 7.606331 9.485902 4.748447 6.030785 21 C 4.704684 8.678605 10.823403 6.058209 6.999715 22 C 6.078959 9.901317 11.615028 6.939353 7.898274 23 C 6.761049 10.172213 11.201765 6.741575 7.946675 24 C 6.292563 9.280238 9.915469 5.595477 7.107604 25 C 4.975543 7.967249 8.986399 4.466787 6.101104 26 C 5.264329 2.374254 3.622487 2.358092 2.978461 27 C 6.429135 3.622799 2.346779 2.645311 3.597951 28 C 7.599292 4.075307 1.344362 4.029622 4.598262 29 C 7.842125 3.614899 2.351108 4.943148 5.072197 30 C 6.921836 2.342381 3.607837 4.795044 4.651205 31 C 5.598006 1.354940 4.065008 3.684367 3.641866 32 H 8.062040 6.895816 6.635472 4.773190 3.124945 33 H 6.769466 3.354134 4.881728 4.251053 2.133456 34 H 4.132068 4.782647 5.735347 0.973937 3.229820 35 H 2.847948 2.274867 6.229802 3.357112 4.116226 36 H 2.454294 7.226808 10.619339 6.050412 6.861421 37 H 4.432656 8.681722 11.345314 6.559034 7.245833 38 H 6.777968 10.755522 12.653977 7.956248 8.736029 39 H 7.115108 9.726112 9.761204 5.784449 7.439918 40 H 4.914696 7.361833 7.994598 3.630893 5.625261 41 H 6.572051 4.511426 2.587419 2.246504 3.717498 42 H 8.876343 4.501168 2.595681 5.986466 6.034130 43 H 7.360535 2.554931 4.506244 5.764467 5.385117 44 H 4.132307 2.332601 6.142870 3.360203 2.075678 45 H 3.539513 3.866629 6.737611 2.711258 2.044943 46 H 4.209319 4.652968 5.517797 2.613279 5.167277 47 H 3.468163 4.386184 6.610011 3.937062 5.954500 48 H 4.613191 3.476631 4.914493 3.345834 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261475 0.000000 8 N 4.466546 6.425996 0.000000 9 N 9.122362 11.216649 7.624782 0.000000 10 C 1.319995 1.359447 5.751997 9.906180 0.000000 11 C 2.203590 1.321106 5.646439 11.277597 2.087851 12 C 2.437078 3.601744 3.345083 9.963252 3.473957 13 C 3.301835 4.374633 2.956543 9.969800 4.273108 14 C 4.629248 5.867749 2.474655 10.037575 5.725481 15 C 5.747658 6.877264 3.182619 10.375652 6.759847 16 C 4.751778 6.433657 1.302745 8.885356 6.010666 17 C 6.074965 8.066714 2.305096 7.760353 7.393163 18 C 5.272119 7.377947 1.379615 6.862349 6.578389 19 C 8.199294 10.350150 6.482527 1.159761 9.068465 20 C 5.636060 7.864009 2.463300 5.387719 6.864948 21 C 6.520003 8.772334 3.726295 4.831181 7.710998 22 C 7.227839 9.483122 4.871034 3.508580 8.312175 23 C 7.153483 9.366579 5.079797 2.595337 8.142447 24 C 6.354834 8.518405 4.247532 3.509675 7.341252 25 C 5.545165 7.728104 2.868401 4.832461 6.662126 26 C 3.998990 4.278341 4.421840 11.311932 4.595039 27 C 4.340703 4.331460 5.189461 11.487405 4.670970 28 C 5.403963 4.863835 6.540573 12.802426 5.484653 29 C 6.097635 5.325510 7.210197 13.886365 6.163694 30 C 5.860283 5.278477 6.682725 13.750779 6.106101 31 C 4.879370 4.773923 5.351782 12.528695 5.370715 32 H 2.099121 2.151186 6.384633 9.622732 1.080776 33 H 3.231726 2.148384 6.122101 12.215272 3.147488 34 H 3.256797 5.001902 1.932110 8.131660 4.376344 35 H 5.106163 6.103856 3.316636 10.931504 6.142451 36 H 6.946033 8.964495 3.347759 7.718102 8.253402 37 H 6.884473 9.092551 4.065593 5.634845 8.101378 38 H 8.045931 10.285469 5.828016 3.490557 9.100344 39 H 6.617280 8.666036 4.887749 3.492527 7.480825 40 H 5.158393 7.225331 2.525027 5.646175 6.245625 41 H 4.131871 4.405822 4.940075 10.687132 4.474671 42 H 7.034075 6.032858 8.284972 14.889132 6.972156 43 H 6.659006 5.957949 7.441062 14.659789 6.880198 44 H 3.261390 3.970500 4.038098 10.876996 4.124654 45 H 2.518852 4.195168 2.735992 9.114994 3.753249 46 H 5.642843 6.904732 3.002735 9.652328 6.638965 47 H 6.654757 7.874684 3.486453 10.575410 7.730532 48 H 6.076216 6.861474 4.185229 11.332360 6.939965 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344181 1.553578 0.000000 14 C 4.760923 2.549579 1.563919 0.000000 15 C 5.838146 3.921380 2.560059 1.535504 0.000000 16 C 5.441908 2.967681 2.521312 1.506432 2.487559 17 C 7.219113 4.774099 4.810554 3.917161 4.684480 18 C 6.664679 4.354522 4.256957 3.669092 4.360120 19 C 10.323469 8.892457 8.891066 8.910262 9.277610 20 C 7.367036 5.318066 5.262214 4.931692 5.495491 21 C 8.335855 6.337874 6.492777 6.137808 6.787501 22 C 9.205927 7.409744 7.555095 7.334347 7.902826 23 C 9.208666 7.603682 7.589362 7.528735 7.942930 24 C 8.340894 6.779759 6.571261 6.589610 6.879407 25 C 7.377271 5.594269 5.323445 5.230134 5.568348 26 C 3.218100 2.512293 1.526223 2.538073 3.003965 27 C 3.601090 3.567165 2.532945 3.629315 3.682772 28 C 4.234366 4.702008 3.806372 4.779196 4.685992 29 C 4.540725 5.063734 4.350789 5.133831 5.127447 30 C 4.237439 4.383108 3.849040 4.427716 4.660380 31 C 3.580535 3.107859 2.563045 3.125092 3.626204 32 H 3.131372 4.460434 5.201321 6.634685 7.614290 33 H 1.080495 2.855925 3.535414 4.813820 5.836676 34 H 4.362932 2.652055 1.924587 2.491993 3.080458 35 H 4.876483 2.751037 2.166605 1.092192 2.154726 36 H 8.143389 5.732158 5.869578 4.953871 5.684427 37 H 8.574621 6.486641 6.781496 6.303508 7.067480 38 H 10.033930 8.262131 8.511534 8.263901 8.883435 39 H 8.593791 7.243229 6.916203 7.065015 7.216549 40 H 6.844095 5.128414 4.620208 4.608387 4.789441 41 H 3.903793 3.806595 2.724857 3.871221 3.833456 42 H 5.364315 6.108269 5.433633 6.185586 6.095509 43 H 4.894592 5.066200 4.698294 5.102200 5.373532 44 H 2.736667 1.090448 2.190116 2.809529 4.228163 45 H 3.309667 1.090356 2.180553 2.760715 4.197417 46 H 6.018668 4.219299 2.780691 2.169154 1.091986 47 H 6.795597 4.715968 3.511021 2.171885 1.092398 48 H 5.800435 4.242616 2.824520 2.173878 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431506 0.000000 18 C 2.226557 1.365975 0.000000 19 C 7.735235 6.613937 5.702592 0.000000 20 C 3.596525 2.537553 1.474718 4.227959 0.000000 21 C 4.717015 3.034943 2.503584 3.719741 1.400147 22 C 5.972962 4.411741 3.775510 2.453608 2.420840 23 C 6.316601 5.202919 4.267024 1.435576 2.792383 24 C 5.538258 4.939178 3.764720 2.454091 2.420858 25 C 4.155584 3.756510 2.486774 3.720521 1.399737 26 C 3.866628 6.243167 5.749486 10.262250 6.751169 27 C 4.882615 7.241873 6.556925 10.503448 7.366928 28 C 6.138342 8.535601 7.910952 11.839725 8.748530 29 C 6.585664 8.991124 8.552288 12.884154 9.541132 30 C 5.873849 8.213056 7.955487 12.697155 9.080808 31 C 4.527313 6.847161 6.598130 11.453760 7.747862 32 H 6.805654 8.010078 7.107087 8.880237 7.184495 33 H 5.698525 7.610808 7.192408 11.230150 8.046860 34 H 2.457946 4.200469 3.180633 7.074627 3.776393 35 H 2.119989 4.266786 4.328944 9.790767 5.699077 36 H 3.489969 1.079757 2.208544 6.611138 2.939753 37 H 4.822916 2.753690 2.729101 4.584938 2.160948 38 H 6.859824 5.077528 4.648854 2.674883 3.403755 39 H 6.179750 5.875594 4.633384 2.675716 3.403879 40 H 3.777930 4.022688 2.686179 4.594123 2.150692 41 H 4.904767 7.145187 6.286101 9.746263 6.909115 42 H 7.650937 10.058978 9.630200 13.903033 10.613125 43 H 6.517133 8.771371 8.654363 13.588183 9.854719 44 H 3.357978 5.096878 4.952292 9.789683 6.060382 45 H 2.577481 3.928611 3.507307 8.031167 4.422366 46 H 2.771898 4.807079 4.203451 8.591363 5.103804 47 H 2.697677 4.501562 4.416774 9.467707 5.611398 48 H 3.440308 5.716776 5.412931 10.250539 6.538996 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788820 2.426244 1.399034 0.000000 25 C 2.414117 2.788945 2.407743 1.386145 0.000000 26 C 8.007157 9.044251 9.000871 7.907723 6.705065 27 C 8.681459 9.584391 9.342036 8.136481 7.060652 28 C 10.064671 10.967811 10.702857 9.477259 8.425716 29 C 10.819684 11.822501 11.684520 10.514473 9.381472 30 C 10.294117 11.397368 11.421900 10.345945 9.123478 31 C 8.937379 10.064966 10.149474 9.124014 7.869251 32 H 7.940953 8.373740 8.098884 7.351358 6.863988 33 H 9.044918 10.002240 10.063010 9.176839 8.130081 34 H 5.095155 5.981270 5.821096 4.711837 3.530282 35 H 6.793320 8.061530 8.386155 7.534938 6.162562 36 H 2.942490 4.261727 5.272137 5.280877 4.280813 37 H 1.084445 2.133525 3.385788 3.873023 3.401678 38 H 2.147058 1.083880 2.157192 3.407920 3.872798 39 H 3.872795 3.408040 2.156645 1.083983 2.147725 40 H 3.395356 3.872501 3.390967 2.142658 1.083571 41 H 8.242375 9.030391 8.656075 7.397790 6.423771 42 H 11.897747 12.889453 12.723541 11.533891 10.422763 43 H 11.020921 12.176339 12.284314 11.254782 9.999602 44 H 6.997679 8.150149 8.470831 7.718578 6.494266 45 H 5.340726 6.428828 6.725171 6.024555 4.851207 46 H 6.462579 7.449554 7.319909 6.159961 4.928567 47 H 6.816871 7.974098 8.116774 7.143943 5.827776 48 H 7.844567 8.946685 8.938757 7.825238 6.543119 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405837 1.385362 0.000000 29 C 2.824980 2.428797 1.385001 0.000000 30 C 2.442931 2.786008 2.380962 1.390392 0.000000 31 C 1.394848 2.378983 2.720681 2.393945 1.384264 32 H 5.566365 5.501195 6.282174 7.050812 7.102801 33 H 3.044444 3.530896 3.905841 3.892781 3.446213 34 H 3.196976 3.608840 4.993286 5.876866 5.635207 35 H 2.757789 4.039509 4.998085 5.054832 4.098692 36 H 7.296737 8.317006 9.605662 10.030732 9.208135 37 H 8.305002 9.119933 10.488639 11.129170 10.479296 38 H 10.015515 10.600424 11.984675 12.809186 12.338335 39 H 8.135355 8.179811 9.467729 10.597837 10.570853 40 H 5.900610 6.141468 7.484897 8.489658 8.322705 41 H 2.145860 1.081632 2.146137 3.402915 3.867535 42 H 3.907954 3.404622 2.147422 1.083162 2.162383 43 H 3.410006 3.868916 3.377558 2.162365 1.083405 44 H 2.750556 3.990108 4.925279 4.984192 4.056029 45 H 3.461277 4.469446 5.690254 6.121089 5.430066 46 H 3.332395 3.678645 4.771607 5.477347 5.249578 47 H 4.010742 4.743451 5.667752 5.991368 5.427277 48 H 2.669073 3.205903 3.957454 4.272406 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408493 0.000000 33 H 2.985844 4.162230 0.000000 34 H 4.435171 5.012078 4.928412 0.000000 35 H 2.823071 7.125863 4.723126 3.494245 0.000000 36 H 7.844652 8.823027 8.540483 5.240465 5.211918 37 H 9.100547 8.398332 9.217848 5.625487 6.805893 38 H 10.991374 9.119496 10.834729 7.001926 8.928474 39 H 9.425214 7.400135 9.455610 4.997918 8.072657 40 H 7.126369 6.512633 7.556349 2.755520 5.623734 41 H 3.366935 5.159981 4.110525 3.168621 4.522117 42 H 3.386791 7.810538 4.654879 6.930177 6.062248 43 H 2.135495 7.895883 3.966574 6.556833 4.571308 44 H 2.819330 5.160276 2.701117 3.632137 2.565121 45 H 4.112963 4.601913 3.798843 2.537877 3.069259 46 H 4.259651 7.385762 6.174308 2.651903 3.061314 47 H 4.434042 8.584125 6.759016 3.894294 2.513372 48 H 3.078347 7.834938 5.639211 3.746369 2.474089 36 37 38 39 40 36 H 0.000000 37 H 2.336633 0.000000 38 H 4.727015 2.457855 0.000000 39 H 6.291306 4.956961 4.302716 0.000000 40 H 4.746897 4.297683 4.956361 2.472532 0.000000 41 H 8.220917 8.792396 10.068728 7.338602 5.459880 42 H 11.094687 12.212253 13.880618 11.576562 9.511280 43 H 9.717315 11.122315 13.085487 11.532161 9.240445 44 H 5.987096 7.000623 8.946485 8.243307 6.076203 45 H 4.834260 5.445605 7.240950 6.599469 4.560459 46 H 5.818018 6.900167 8.476696 6.381153 4.040905 47 H 5.393600 7.007638 8.908235 7.554881 5.156687 48 H 6.714620 8.126169 9.937345 8.086442 5.700544 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950525 2.518973 0.000000 44 H 4.472734 5.981063 4.535975 0.000000 45 H 4.538753 7.176221 6.086211 1.772245 0.000000 46 H 3.518112 6.437452 6.084150 4.762079 4.409470 47 H 4.912173 6.911090 6.007934 4.909359 4.851869 48 H 3.563607 5.173860 4.576147 4.425089 4.755278 46 47 48 46 H 0.000000 47 H 1.776098 0.000000 48 H 1.774412 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320451 0.0729785 0.0655359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5072467190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4647923318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000118 0.000028 -0.000033 Rot= 1.000000 -0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3655 3551. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000785 0.000001093 0.000000034 2 9 0.000000607 0.000001543 0.000001649 3 9 0.000001206 -0.000000682 -0.000002092 4 8 -0.000000675 -0.000000889 0.000000601 5 7 -0.000002485 0.000000111 -0.000001463 6 7 0.000003023 0.000002896 -0.000004420 7 7 -0.000000169 -0.000001491 0.000000455 8 7 0.000003186 -0.000001128 0.000000317 9 7 0.000001477 -0.000003898 0.000000683 10 6 0.000006366 -0.000002784 0.000004799 11 6 0.000000535 -0.000002544 0.000000138 12 6 0.000001731 0.000002539 0.000000603 13 6 0.000000448 0.000002171 0.000000429 14 6 -0.000001252 0.000000327 -0.000001874 15 6 -0.000002802 0.000002609 0.000000184 16 6 -0.000005093 0.000004831 -0.000000924 17 6 0.000000539 0.000003098 -0.000000574 18 6 0.000000376 -0.000001074 0.000001299 19 6 -0.000001255 -0.000002188 -0.000004699 20 6 0.000001452 -0.000001560 -0.000000526 21 6 -0.000002677 0.000000030 -0.000001883 22 6 0.000001437 -0.000000678 0.000002216 23 6 -0.000001015 -0.000001340 0.000000294 24 6 0.000002129 -0.000003187 -0.000001867 25 6 -0.000001575 0.000001346 -0.000002328 26 6 0.000001274 0.000001299 -0.000000223 27 6 -0.000000900 -0.000000060 -0.000001223 28 6 -0.000003671 -0.000000988 0.000003199 29 6 0.000001487 0.000001775 -0.000001383 30 6 -0.000001456 0.000001809 0.000000613 31 6 -0.000003394 -0.000001007 0.000002297 32 1 0.000002366 -0.000002304 -0.000001152 33 1 0.000002116 -0.000000676 0.000001240 34 1 0.000000753 0.000000113 0.000000364 35 1 -0.000000342 0.000001075 0.000001629 36 1 -0.000000188 0.000000706 0.000001078 37 1 0.000002328 -0.000001184 -0.000000142 38 1 0.000000755 -0.000001530 -0.000000921 39 1 -0.000001464 -0.000002102 -0.000001232 40 1 -0.000000908 -0.000001358 0.000000681 41 1 -0.000001021 -0.000000556 -0.000000355 42 1 -0.000000820 0.000001265 0.000000440 43 1 -0.000000137 0.000002514 0.000001329 44 1 0.000001709 -0.000001172 0.000001943 45 1 0.000000330 0.000000192 0.000000256 46 1 -0.000001179 0.000000076 -0.000000136 47 1 -0.000000642 0.000002298 0.000000345 48 1 -0.000001725 0.000000663 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004586 RMS 0.000001007 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 3.23D-10 DEPred=-7.32D-10 R=-4.42D-01 Trust test=-4.42D-01 RLast= 3.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00224 0.00284 0.00404 0.00417 Eigenvalues --- 0.00634 0.00814 0.00848 0.01307 0.01359 Eigenvalues --- 0.01576 0.01629 0.01765 0.01892 0.01937 Eigenvalues --- 0.01968 0.02007 0.02087 0.02134 0.02155 Eigenvalues --- 0.02177 0.02182 0.02262 0.02301 0.02373 Eigenvalues --- 0.02412 0.02489 0.02496 0.02622 0.02687 Eigenvalues --- 0.03315 0.03390 0.03692 0.04041 0.04284 Eigenvalues --- 0.04628 0.04718 0.04950 0.05281 0.05321 Eigenvalues --- 0.05431 0.05667 0.05872 0.06172 0.06406 Eigenvalues --- 0.07823 0.07999 0.08460 0.09075 0.11549 Eigenvalues --- 0.11834 0.12508 0.12852 0.13639 0.13732 Eigenvalues --- 0.14045 0.14401 0.14576 0.14875 0.15235 Eigenvalues --- 0.15471 0.15678 0.15847 0.15938 0.16093 Eigenvalues --- 0.16788 0.17548 0.18008 0.19027 0.19415 Eigenvalues --- 0.20313 0.20751 0.21801 0.21950 0.22170 Eigenvalues --- 0.22402 0.22753 0.23057 0.23401 0.23538 Eigenvalues --- 0.24171 0.24695 0.25679 0.26344 0.26693 Eigenvalues --- 0.27052 0.28349 0.29151 0.29854 0.30782 Eigenvalues --- 0.31522 0.32026 0.32861 0.33587 0.34225 Eigenvalues --- 0.34251 0.34410 0.34608 0.35088 0.35274 Eigenvalues --- 0.35397 0.35439 0.35556 0.35620 0.35737 Eigenvalues --- 0.35774 0.35897 0.36483 0.36726 0.37075 Eigenvalues --- 0.37256 0.37572 0.38777 0.38966 0.39322 Eigenvalues --- 0.39920 0.41770 0.42508 0.43369 0.44737 Eigenvalues --- 0.45243 0.45393 0.45637 0.46286 0.47318 Eigenvalues --- 0.47736 0.48609 0.49135 0.49573 0.49875 Eigenvalues --- 0.50640 0.50943 0.51478 0.53064 0.57289 Eigenvalues --- 0.59441 0.63947 1.22595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-4.97230362D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05883 0.02634 0.26326 0.00929 0.64228 Iteration 1 RMS(Cart)= 0.00010058 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 3.27611 0.00000 -0.00001 0.00000 0.00000 3.27611 R2 3.24695 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46183 0.00000 0.00001 0.00000 0.00001 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 -0.00001 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 -0.00001 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00000 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25650 0.00000 0.00001 0.00000 0.00001 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 -0.00001 0.00000 -0.00001 2.00928 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90151 0.00000 0.00001 0.00000 0.00001 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 -0.00001 0.00000 -0.00001 1.89738 A21 1.91401 0.00000 0.00000 0.00000 -0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00001 0.00000 0.00000 1.86924 A24 1.91525 0.00000 0.00001 0.00000 0.00001 1.91526 A25 1.90793 0.00000 0.00001 0.00000 0.00001 1.90794 A26 1.92743 0.00000 -0.00002 0.00000 -0.00002 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88984 0.00000 -0.00001 0.00000 -0.00001 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92864 0.00000 0.00001 0.00000 0.00001 1.92865 A36 1.89888 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92597 0.00000 0.00001 0.00000 0.00001 1.92598 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 -0.00001 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00001 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11349 0.00000 -0.00001 0.00000 0.00000 2.11349 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10006 0.00000 0.00001 0.00000 0.00001 2.10007 A53 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 -0.00001 0.00000 -0.00001 2.13985 A68 2.04389 0.00000 0.00001 0.00000 0.00001 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00001 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 -0.00001 2.14765 A84 3.14121 0.00000 -0.00002 0.00000 -0.00003 3.14119 A85 3.14225 0.00000 -0.00001 0.00001 0.00000 3.14225 D1 0.00012 0.00000 0.00001 0.00000 0.00001 0.00012 D2 3.12789 0.00000 -0.00002 0.00000 -0.00002 3.12787 D3 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25636 0.00000 -0.00006 0.00000 -0.00006 1.25630 D6 -0.85766 0.00000 -0.00006 -0.00001 -0.00007 -0.85773 D7 -2.95828 0.00000 -0.00005 0.00000 -0.00005 -2.95833 D8 0.00530 0.00000 0.00001 0.00000 0.00001 0.00531 D9 3.08616 0.00000 0.00000 0.00001 0.00000 3.08617 D10 -0.00645 0.00000 -0.00001 0.00000 -0.00001 -0.00646 D11 -3.14111 0.00000 -0.00001 0.00000 -0.00001 -3.14112 D12 -3.08078 0.00000 0.00000 -0.00001 0.00000 -3.08078 D13 0.06774 0.00000 0.00000 -0.00001 -0.00001 0.06774 D14 -1.58726 0.00000 -0.00003 -0.00002 -0.00005 -1.58731 D15 2.55418 0.00000 -0.00004 -0.00002 -0.00006 2.55412 D16 0.51011 0.00000 -0.00003 -0.00002 -0.00005 0.51005 D17 1.48039 0.00000 -0.00004 -0.00002 -0.00005 1.48034 D18 -0.66136 0.00000 -0.00005 -0.00001 -0.00006 -0.66142 D19 -2.70543 0.00000 -0.00004 -0.00001 -0.00006 -2.70549 D20 -0.00264 0.00000 0.00000 0.00000 -0.00001 -0.00264 D21 3.13201 0.00000 0.00001 0.00000 0.00001 3.13203 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13557 0.00000 -0.00001 0.00000 -0.00002 -3.13559 D24 0.00444 0.00000 0.00001 0.00000 0.00000 0.00445 D25 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.13607 0.00000 0.00002 0.00000 0.00003 -3.13604 D28 0.01504 0.00000 0.00000 0.00000 -0.00001 0.01503 D29 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D30 0.94801 0.00000 0.00001 0.00000 0.00001 0.94802 D31 3.07055 0.00000 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0.00000 0.00004 0.00000 0.00003 2.04277 D51 -1.06638 0.00000 0.00000 0.00000 0.00001 -1.06638 D52 -2.13163 0.00000 0.00004 0.00000 0.00004 -2.13159 D53 1.04244 0.00000 0.00001 0.00001 0.00002 1.04245 D54 1.00617 0.00000 -0.00001 -0.00001 -0.00002 1.00615 D55 3.10292 0.00000 -0.00002 -0.00001 -0.00003 3.10289 D56 -1.08930 0.00000 -0.00002 -0.00001 -0.00003 -1.08933 D57 -1.13238 0.00000 -0.00002 -0.00001 -0.00002 -1.13240 D58 0.96437 0.00000 -0.00002 0.00000 -0.00003 0.96434 D59 3.05533 0.00000 -0.00002 -0.00001 -0.00003 3.05531 D60 3.08410 0.00000 -0.00001 -0.00001 -0.00001 3.08409 D61 -1.10234 0.00000 -0.00001 0.00000 -0.00002 -1.10236 D62 0.98863 0.00000 -0.00001 -0.00001 -0.00002 0.98861 D63 2.36901 0.00000 0.00006 0.00000 0.00006 2.36907 D64 -0.78773 0.00000 0.00003 0.00000 0.00003 -0.78770 D65 -1.76550 0.00000 0.00006 0.00000 0.00006 -1.76544 D66 1.36094 0.00000 0.00003 0.00000 0.00003 1.36098 D67 0.30900 0.00000 0.00005 0.00000 0.00006 0.30906 D68 -2.84773 0.00000 0.00002 0.00001 0.00003 -2.84770 D69 -0.01465 0.00000 0.00001 0.00000 0.00001 -0.01464 D70 3.13786 0.00000 0.00001 0.00000 0.00000 3.13786 D71 3.10412 0.00000 -0.00001 0.00000 0.00000 3.10412 D72 -0.02655 0.00000 -0.00001 0.00000 -0.00001 -0.02656 D73 2.83212 0.00000 0.00012 -0.00002 0.00010 2.83222 D74 -0.30747 0.00000 0.00011 -0.00001 0.00010 -0.30737 D75 -0.32089 0.00000 0.00012 -0.00001 0.00011 -0.32078 D76 2.82271 0.00000 0.00011 -0.00001 0.00011 2.82282 D77 3.13208 0.00000 0.00000 0.00001 0.00000 3.13209 D78 -0.02835 0.00000 0.00000 0.00001 0.00001 -0.02835 D79 -0.01150 0.00000 0.00000 0.00000 0.00001 -0.01150 D80 3.11124 0.00000 0.00001 0.00000 0.00001 3.11125 D81 -3.13573 0.00000 0.00002 -0.00001 0.00001 -3.13572 D82 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D83 0.00783 0.00000 0.00001 0.00000 0.00001 0.00783 D84 -3.13997 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D85 0.00729 0.00000 -0.00002 0.00000 -0.00001 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11570 0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13835 0.00000 0.00002 0.00000 0.00002 3.13837 D90 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13119 D93 3.14122 0.00000 -0.00001 0.00000 0.00000 3.14121 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 D98 -3.13538 0.00000 0.00001 0.00000 0.00000 -3.13537 D99 3.13859 0.00000 -0.00002 0.00000 -0.00002 3.13857 D100 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02669 0.00000 -0.00001 0.00001 0.00000 0.02669 D103 0.00157 0.00000 0.00003 -0.00001 0.00002 0.00159 D104 3.13756 0.00000 0.00002 0.00000 0.00002 3.13757 D105 -0.02271 0.00000 0.00002 0.00000 0.00001 -0.02269 D106 3.10820 0.00000 -0.00001 0.00000 -0.00002 3.10819 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00188 0.00000 -0.00004 0.00000 -0.00004 -0.00192 D109 3.13945 0.00000 -0.00001 0.00000 -0.00001 3.13944 D110 -0.00023 0.00000 0.00001 0.00000 0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13618 0.00000 0.00001 0.00000 0.00001 -3.13616 D113 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D115 -0.00090 0.00000 -0.00003 0.00000 -0.00002 -0.00092 D116 3.13998 0.00000 -0.00002 0.00000 -0.00002 3.13996 D117 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14119 0.00000 0.00000 -0.00001 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00001 -3.14025 D120 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 D121 3.13189 0.00000 -0.00001 0.00000 -0.00001 3.13189 D122 0.00080 0.00000 0.00002 0.00000 0.00002 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00870 D124 -3.13980 0.00000 0.00003 0.00000 0.00004 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-8.003134D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992586 7.929213 6.676414 2 9 0 -2.010202 10.812087 2.836364 3 9 0 2.406586 9.472982 -0.004688 4 8 0 1.072755 8.393396 4.466300 5 7 0 1.119705 11.166033 5.085621 6 7 0 2.149028 10.902404 5.922059 7 7 0 2.709469 12.540023 4.466607 8 7 0 -0.511091 7.358981 6.486019 9 7 0 3.787767 4.282342 11.980729 10 6 0 3.073352 11.750867 5.512037 11 6 0 1.474260 12.137590 4.226540 12 6 0 -0.104086 10.395680 5.143559 13 6 0 -0.064843 9.168872 4.191189 14 6 0 -1.365211 8.318851 4.371058 15 6 0 -1.373277 7.103149 3.433094 16 6 0 -1.498681 7.859550 5.799541 17 6 0 -2.208932 7.238134 8.040430 18 6 0 -0.890683 7.009074 7.765400 19 6 0 2.996818 4.745380 11.270064 20 6 0 0.109853 6.431291 8.681856 21 6 0 -0.108066 6.401609 10.064623 22 6 0 0.832803 5.846557 10.917012 23 6 0 2.017092 5.317978 10.390775 24 6 0 2.250682 5.350279 9.011757 25 6 0 1.300439 5.904152 8.168153 26 6 0 0.060044 9.652962 2.749173 27 6 0 1.185027 9.327076 1.993782 28 6 0 1.308986 9.802140 0.698340 29 6 0 0.347632 10.602831 0.104265 30 6 0 -0.780357 10.934249 0.846559 31 6 0 -0.902603 10.458358 2.140691 32 1 0 4.042199 11.806789 5.987731 33 1 0 0.810198 12.515884 3.462745 34 1 0 0.910083 7.951514 5.318843 35 1 0 -2.220234 8.956024 4.134781 36 1 0 -2.757194 7.025009 8.945893 37 1 0 -1.010870 6.829900 10.485961 38 1 0 0.658597 5.828994 11.986656 39 1 0 3.169361 4.941248 8.607108 40 1 0 1.475297 5.925712 7.099003 41 1 0 1.959288 8.707833 2.426201 42 1 0 0.479434 10.957103 -0.910801 43 1 0 -1.564423 11.557518 0.433591 44 1 0 -0.943984 11.046232 4.897750 45 1 0 -0.211443 10.060702 6.175614 46 1 0 -0.493103 6.482669 3.614023 47 1 0 -2.269053 6.500650 3.600155 48 1 0 -1.365195 7.425136 2.389381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901227 0.000000 3 F 8.727623 5.419667 0.000000 4 O 4.650491 4.243982 4.788982 0.000000 5 N 5.469786 3.870498 5.516678 2.841351 0.000000 6 N 5.987078 5.179659 6.102124 3.093981 1.352270 7 N 7.658736 5.283819 5.430558 4.457953 2.190520 8 N 2.553279 5.243210 7.423686 2.767281 4.371985 9 N 9.349257 12.644107 13.133950 8.985472 10.101795 10 C 7.263361 5.820916 6.005631 4.045809 2.083411 11 C 6.607952 3.978822 5.086517 3.773285 1.344490 12 C 4.095917 3.021559 5.801663 2.419250 1.447226 13 C 4.035440 2.884463 4.879122 1.403987 2.488335 14 C 2.848654 2.997920 5.891149 2.440964 3.846018 15 C 3.718020 3.810247 5.632212 2.952173 5.045079 16 C 1.733641 4.214208 7.179370 2.945302 4.277669 17 C 1.718209 6.316244 9.540518 4.987836 5.936253 18 C 2.539792 6.325474 8.793014 4.081115 5.338836 19 C 8.192153 11.532670 12.240042 7.956208 9.110195 20 C 3.986314 7.606300 9.485933 4.748469 6.030795 21 C 4.704678 8.678604 10.823486 6.058282 6.999829 22 C 6.078958 9.901315 11.615132 6.939427 7.898370 23 C 6.761058 10.172191 11.201850 6.741615 7.946679 24 C 6.292582 9.280192 9.915507 5.595467 7.107506 25 C 4.975562 7.967191 8.986403 4.466754 6.100988 26 C 5.264322 2.374256 3.622486 2.358095 2.978464 27 C 6.429115 3.622802 2.346780 2.645318 3.597985 28 C 7.599260 4.075310 1.344366 4.029626 4.598289 29 C 7.842094 3.614905 2.351110 4.943152 5.072199 30 C 6.921807 2.342385 3.607842 4.795047 4.651194 31 C 5.597981 1.354940 4.065015 3.684368 3.641860 32 H 8.062139 6.895804 6.635584 4.773217 3.124955 33 H 6.769519 3.354092 4.881680 4.250996 2.133453 34 H 4.132109 4.782640 5.735362 0.973936 3.229777 35 H 2.847940 2.274856 6.229761 3.357117 4.116240 36 H 2.454288 7.226776 10.619327 6.050433 6.861495 37 H 4.432644 8.681751 11.345422 6.559141 7.246037 38 H 6.777959 10.755536 12.654108 7.956346 8.736182 39 H 7.115131 9.726053 9.761223 5.784408 7.439751 40 H 4.914730 7.361756 7.994551 3.630789 5.625043 41 H 6.572033 4.511427 2.587422 2.246512 3.717548 42 H 8.876310 4.501174 2.595683 5.986472 6.034126 43 H 7.360508 2.554937 4.506250 5.764470 5.385089 44 H 4.132338 2.332586 6.142910 3.360197 2.075683 45 H 3.539605 3.866614 6.737628 2.711241 2.044944 46 H 4.209292 4.652978 5.517721 2.613268 5.167267 47 H 3.468092 4.386213 6.609936 3.937052 5.954501 48 H 4.613149 3.476674 4.914425 3.345851 5.238200 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466557 6.425980 0.000000 9 N 9.122399 11.216686 7.624810 0.000000 10 C 1.319993 1.359449 5.752003 9.906222 0.000000 11 C 2.203584 1.321107 5.646412 11.277619 2.087858 12 C 2.437079 3.601744 3.345055 9.963248 3.473963 13 C 3.301858 4.374622 2.956533 9.969840 4.273126 14 C 4.629279 5.867746 2.474657 10.037613 5.725505 15 C 5.747688 6.877249 3.182635 10.375712 6.759867 16 C 4.751816 6.433666 1.302749 8.885384 6.010698 17 C 6.075046 8.066778 2.305095 7.760353 7.393244 18 C 5.272169 7.377975 1.379616 6.862359 6.578436 19 C 8.199320 10.350171 6.482548 1.159763 9.068493 20 C 5.636095 7.864028 2.463308 5.387726 6.864982 21 C 6.520158 8.772480 3.726312 4.831177 7.711162 22 C 7.227973 9.483253 4.871056 3.508572 8.312321 23 C 7.153506 9.366594 5.079816 2.595339 8.142471 24 C 6.354735 8.518291 4.247544 3.509689 7.341141 25 C 5.545048 7.727974 2.868404 4.832475 6.662000 26 C 3.999020 4.278335 4.421827 11.311989 4.595068 27 C 4.340774 4.331491 5.189451 11.487502 4.671044 28 C 5.404026 4.863866 6.540560 12.802532 5.484725 29 C 6.097664 5.325506 7.210184 13.886451 6.163728 30 C 5.860291 5.278460 6.682705 13.750831 6.106114 31 C 4.879382 4.773916 5.351756 12.528731 5.370733 32 H 2.099124 2.151190 6.384649 9.622789 1.080776 33 H 3.231720 2.148383 6.122062 12.215285 3.147494 34 H 3.256778 5.001850 1.932131 8.131704 4.376316 35 H 5.106193 6.103862 3.316630 10.931527 6.142478 36 H 6.946133 8.964584 3.347760 7.718094 8.253506 37 H 6.884725 9.092801 4.065617 5.634829 8.101648 38 H 8.046130 10.285675 5.828039 3.490541 9.100567 39 H 6.617095 8.665831 4.887758 3.492549 7.480614 40 H 5.158155 7.225080 2.525024 5.646188 6.245372 41 H 4.131969 4.405872 4.940070 10.687250 4.474772 42 H 7.034097 6.032844 8.284960 14.889226 6.972182 43 H 6.658992 5.957909 7.441041 14.659827 6.880186 44 H 3.261383 3.970518 4.038045 10.876960 4.124664 45 H 2.518844 4.195171 2.735953 9.114960 3.753248 46 H 5.642867 6.904702 3.002767 9.652412 6.638974 47 H 6.654782 7.874671 3.486456 10.575443 7.730548 48 H 6.076263 6.861473 4.185249 11.332437 6.940002 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344155 1.553578 0.000000 14 C 4.760909 2.549590 1.563920 0.000000 15 C 5.838118 3.921389 2.560062 1.535504 0.000000 16 C 5.441906 2.967686 2.521311 1.506430 2.487557 17 C 7.219164 4.774132 4.810564 3.917155 4.684452 18 C 6.664695 4.354524 4.256962 3.669093 4.360118 19 C 10.323477 8.892444 8.891092 8.910290 9.277657 20 C 7.367042 5.318054 5.262221 4.931701 5.495506 21 C 8.335973 6.337941 6.492830 6.137826 6.787496 22 C 9.206029 7.409794 7.555147 7.334372 7.902838 23 C 9.208668 7.603666 7.589382 7.528759 7.942970 24 C 8.340786 6.779672 6.571239 6.589627 6.879471 25 C 7.377145 5.594165 5.323404 5.230142 5.568405 26 C 3.218073 2.512299 1.526220 2.538054 3.003948 27 C 3.601090 3.567186 2.532943 3.629281 3.682715 28 C 4.234364 4.702024 3.806367 4.779157 4.685933 29 C 4.540697 5.063738 4.350784 5.133802 5.127416 30 C 4.237405 4.383104 3.849034 4.427692 4.660369 31 C 3.580511 3.107856 2.563037 3.125066 3.626192 32 H 3.131379 4.460441 5.201343 6.634714 7.614314 33 H 1.080495 2.855927 3.535367 4.813785 5.836621 34 H 4.362872 2.652020 1.924590 2.492027 3.080505 35 H 4.876482 2.751059 2.166610 1.092191 2.154726 36 H 8.143462 5.732203 5.869592 4.953862 5.684390 37 H 8.574834 6.486779 6.781586 6.303536 7.067457 38 H 10.034096 8.262220 8.511607 8.263928 8.883435 39 H 8.593607 7.243097 6.916156 7.065031 7.216633 40 H 6.843863 5.128237 4.620119 4.608392 4.789533 41 H 3.903807 3.806622 2.724857 3.871185 3.833384 42 H 5.364280 6.108270 5.433628 6.185559 6.095484 43 H 4.894542 5.066186 4.698288 5.102185 5.373542 44 H 2.736694 1.090445 2.190114 2.809527 4.228169 45 H 3.309675 1.090355 2.180550 2.760733 4.197428 46 H 6.018623 4.219297 2.780686 2.169156 1.091988 47 H 6.795575 4.715976 3.511022 2.171883 1.092396 48 H 5.800421 4.242643 2.824543 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613940 5.702600 0.000000 20 C 3.596533 2.537556 1.474720 4.227964 0.000000 21 C 4.717026 3.034926 2.503584 3.719743 1.400148 22 C 5.972979 4.411731 3.775515 2.453609 2.420845 23 C 6.316620 5.202923 4.267032 1.435576 2.792388 24 C 5.538275 4.939193 3.764728 2.454093 2.420861 25 C 4.155595 3.756528 2.486780 3.720525 1.399736 26 C 3.866612 6.243160 5.749483 10.262289 6.751176 27 C 4.882594 7.241864 6.556926 10.503520 7.366947 28 C 6.138314 8.535582 7.910948 11.839803 8.748547 29 C 6.585638 8.991102 8.552281 12.884214 9.541141 30 C 5.873822 8.213030 7.955471 12.697189 9.080803 31 C 4.527283 6.847135 6.598110 11.453779 7.747850 32 H 6.805694 8.010170 7.107144 8.880279 7.184542 33 H 5.698507 7.610847 7.192412 11.230150 8.046856 34 H 2.457981 4.200500 3.180659 7.074658 3.776414 35 H 2.119981 4.266774 4.328939 9.790782 5.699077 36 H 3.489964 1.079758 2.208547 6.611137 2.939758 37 H 4.822932 2.753658 2.729102 4.584932 2.160949 38 H 6.859840 5.077509 4.648856 2.674884 3.403760 39 H 6.179768 5.875614 4.633393 2.675718 3.403880 40 H 3.777946 4.022720 2.686190 4.594123 2.150691 41 H 4.904748 7.145183 6.286109 9.746354 6.909145 42 H 7.650913 10.058955 9.630193 13.903100 10.613136 43 H 6.517108 8.771343 8.654345 13.588204 9.854709 44 H 3.357954 5.096875 4.952262 9.789639 6.060339 45 H 2.577496 3.928663 3.507309 8.031127 4.422342 46 H 2.771908 4.807065 4.203463 8.591431 5.103835 47 H 2.697662 4.501504 4.416748 9.467728 5.611390 48 H 3.440308 5.716748 5.412934 10.250599 6.539017 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414114 2.788948 2.407747 1.386148 0.000000 26 C 8.007207 9.044306 9.000900 7.907713 6.705035 27 C 8.681528 9.584472 9.342093 8.136492 7.060636 28 C 10.064736 10.967892 10.702917 9.477276 8.425704 29 C 10.819735 11.822565 11.684565 10.514481 9.381456 30 C 10.294149 11.397408 11.421921 10.345935 9.123449 31 C 8.937405 10.064997 10.149484 9.123992 7.869211 32 H 7.941141 8.373912 8.098922 7.351244 6.863863 33 H 9.045019 10.002326 10.063004 9.176733 8.129957 34 H 5.095219 5.981330 5.821124 4.711819 3.530245 35 H 6.793329 8.061543 8.386166 7.534944 6.162560 36 H 2.942459 4.261706 5.272139 5.280898 4.280839 37 H 1.084442 2.133518 3.385782 3.873019 3.401675 38 H 2.147060 1.083879 2.157193 3.407921 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395352 3.872501 3.390966 2.142656 1.083569 41 H 8.242458 9.030490 8.656148 7.397812 6.423762 42 H 11.897799 12.889520 12.723591 11.533905 10.422752 43 H 11.020941 12.176366 12.284324 11.254766 9.999571 44 H 6.997704 8.150160 8.470785 7.718473 6.494147 45 H 5.340790 6.428866 6.725131 6.024438 4.851072 46 H 6.462590 7.449585 7.319970 6.160049 4.928648 47 H 6.816819 7.974068 8.116790 7.144004 5.827837 48 H 7.844573 8.946709 8.938809 7.825309 6.543180 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428797 1.385003 0.000000 30 C 2.442931 2.786012 2.380965 1.390395 0.000000 31 C 1.394849 2.378987 2.720684 2.393949 1.384266 32 H 5.566398 5.501276 6.282255 7.050852 7.102818 33 H 3.044378 3.530842 3.905782 3.892702 3.446137 34 H 3.196982 3.608850 4.993294 5.876875 5.635212 35 H 2.757771 4.039476 4.998043 5.054797 4.098661 36 H 7.296732 8.316999 9.605644 10.030710 9.208108 37 H 8.305084 9.120030 10.488730 11.129247 10.479355 38 H 10.015592 10.600530 11.984781 12.809272 12.338394 39 H 8.135324 8.179801 9.467728 10.597831 10.570830 40 H 5.900538 6.141401 7.484840 8.489607 8.322648 41 H 2.145858 1.081632 2.146137 3.402916 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162386 43 H 3.410007 3.868920 3.377562 2.162369 1.083405 44 H 2.750574 3.990140 4.925311 4.984213 4.056040 45 H 3.461279 4.469459 5.690263 6.121091 5.430062 46 H 3.332371 3.678581 4.771543 5.477314 5.249565 47 H 4.010728 4.743395 5.667692 5.991342 5.427274 48 H 2.669076 3.205856 3.957400 4.272385 3.877655 31 32 33 34 35 31 C 0.000000 32 H 6.408514 0.000000 33 H 2.985787 4.162235 0.000000 34 H 4.435172 5.012056 4.928342 0.000000 35 H 2.823041 7.125894 4.723109 3.494271 0.000000 36 H 7.844627 8.823145 8.540545 5.240498 5.211903 37 H 9.100602 8.398631 9.218040 5.625583 6.805913 38 H 10.991423 9.119753 10.834876 7.002004 8.928489 39 H 9.425176 7.399908 9.455434 4.997872 8.072661 40 H 7.126299 6.512371 7.556129 2.755414 5.623731 41 H 3.366939 5.160092 4.110485 3.168632 4.522085 42 H 3.386795 7.810570 4.654794 6.930187 6.062214 43 H 2.135497 7.895874 3.966493 6.556838 4.571287 44 H 2.819341 5.160284 2.701162 3.632102 2.565133 45 H 4.112960 4.601912 3.798859 2.537825 3.069292 46 H 4.259636 7.385778 6.174234 2.651952 3.061316 47 H 4.434036 8.584145 6.758973 3.894330 2.513377 48 H 3.078356 7.834981 5.639163 3.746427 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726978 2.457848 0.000000 39 H 6.291334 4.956957 4.302717 0.000000 40 H 4.746940 4.297681 4.956360 2.472530 0.000000 41 H 8.220917 8.792508 10.068853 7.338600 5.459809 42 H 11.094663 12.212330 13.880706 11.576563 9.511235 43 H 9.717284 11.122361 13.085530 11.532134 9.240392 44 H 5.987104 7.000716 8.946531 8.243165 6.076031 45 H 4.834327 5.445755 7.241031 6.599303 4.560250 46 H 5.817996 6.900158 8.476715 6.381263 4.041025 47 H 5.393528 7.007550 8.908179 7.554976 5.156806 48 H 6.714582 8.126159 9.937358 8.086534 5.700632 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950529 2.518977 0.000000 44 H 4.472768 5.981081 4.535976 0.000000 45 H 4.538770 7.176220 6.086201 1.772236 0.000000 46 H 3.518025 6.437424 6.084157 4.762075 4.409468 47 H 4.912097 6.911070 6.007956 4.909366 4.851878 48 H 3.563546 5.173843 4.576175 4.425118 4.755304 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320464 0.0729783 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5055083256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4630538905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000094 -0.000035 0.000048 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3672. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000322 0.000001403 0.000000710 2 9 0.000000691 0.000001436 0.000001043 3 9 -0.000001138 -0.000000188 -0.000000629 4 8 -0.000000048 -0.000000115 -0.000000263 5 7 0.000001650 0.000000397 -0.000000034 6 7 0.000001779 -0.000001423 0.000000581 7 7 0.000000633 -0.000001214 -0.000000070 8 7 -0.000000071 -0.000000246 0.000000082 9 7 -0.000000873 -0.000002380 -0.000002757 10 6 0.000001544 -0.000001861 -0.000000958 11 6 0.000002327 0.000000048 -0.000000195 12 6 0.000000784 0.000000014 0.000000623 13 6 0.000000098 -0.000000310 0.000000812 14 6 -0.000000380 0.000000980 0.000000424 15 6 -0.000001542 0.000001788 0.000000376 16 6 -0.000000856 0.000001185 0.000000780 17 6 0.000000019 0.000001140 0.000000782 18 6 -0.000000169 0.000000542 0.000000444 19 6 0.000000362 -0.000003131 -0.000000643 20 6 -0.000000027 -0.000000474 -0.000000037 21 6 0.000000123 -0.000000663 -0.000000253 22 6 0.000000618 -0.000001184 -0.000000698 23 6 -0.000000081 -0.000001673 -0.000001464 24 6 -0.000000648 -0.000001512 -0.000001353 25 6 0.000000186 -0.000001246 -0.000000592 26 6 -0.000000727 0.000001227 -0.000000082 27 6 -0.000000382 -0.000000250 -0.000000420 28 6 -0.000001333 0.000000562 -0.000000229 29 6 -0.000000532 0.000000997 0.000000465 30 6 -0.000000095 0.000001109 0.000001234 31 6 -0.000000204 0.000001277 0.000000531 32 1 0.000001797 -0.000002093 -0.000000551 33 1 0.000001813 0.000000014 0.000000937 34 1 -0.000000671 -0.000000126 -0.000000480 35 1 -0.000000355 0.000001758 0.000000706 36 1 0.000000339 0.000000998 0.000000802 37 1 0.000000826 -0.000000106 0.000000079 38 1 0.000000698 -0.000001300 -0.000000457 39 1 -0.000000937 -0.000002117 -0.000001535 40 1 -0.000000803 -0.000001033 -0.000000895 41 1 -0.000001008 -0.000000286 -0.000000400 42 1 -0.000000843 0.000001054 0.000000402 43 1 -0.000000019 0.000001871 0.000001151 44 1 0.000000837 0.000000966 0.000000793 45 1 0.000001135 0.000000125 0.000000451 46 1 -0.000001562 0.000000772 0.000000028 47 1 -0.000001710 0.000001809 0.000000582 48 1 -0.000001567 0.000001463 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001294 RMS 0.000000204 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= -9.09D-10 DEPred=-8.00D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00027 0.00140 0.00301 0.00341 Eigenvalues --- 0.00424 0.00575 0.00693 0.00915 0.00963 Eigenvalues --- 0.01061 0.01425 0.01518 0.01769 0.01801 Eigenvalues --- 0.01902 0.01988 0.02031 0.02072 0.02104 Eigenvalues --- 0.02134 0.02163 0.02174 0.02182 0.02250 Eigenvalues --- 0.02295 0.02317 0.02401 0.02430 0.02628 Eigenvalues --- 0.02843 0.03009 0.03360 0.03635 0.03693 Eigenvalues --- 0.04125 0.04550 0.04685 0.04795 0.05085 Eigenvalues --- 0.05105 0.05432 0.05457 0.06056 0.06641 Eigenvalues --- 0.07228 0.07623 0.07723 0.08692 0.09765 Eigenvalues --- 0.10456 0.12055 0.12422 0.13022 0.13425 Eigenvalues --- 0.13612 0.13798 0.14120 0.14299 0.15183 Eigenvalues --- 0.15421 0.15650 0.15828 0.15924 0.15977 Eigenvalues --- 0.16164 0.16633 0.16939 0.17680 0.18561 Eigenvalues --- 0.19376 0.20051 0.20606 0.21069 0.21775 Eigenvalues --- 0.21978 0.22174 0.22524 0.22863 0.23156 Eigenvalues --- 0.23666 0.23929 0.24536 0.24715 0.25502 Eigenvalues --- 0.26274 0.27247 0.28698 0.29163 0.30320 Eigenvalues --- 0.30801 0.31550 0.31816 0.32788 0.33543 Eigenvalues --- 0.33925 0.34352 0.34429 0.34752 0.34975 Eigenvalues --- 0.35107 0.35312 0.35415 0.35531 0.35597 Eigenvalues --- 0.35625 0.35729 0.36014 0.36203 0.36623 Eigenvalues --- 0.37097 0.37327 0.37555 0.38232 0.38893 Eigenvalues --- 0.39785 0.40983 0.41458 0.42359 0.43339 Eigenvalues --- 0.43976 0.44147 0.44625 0.45793 0.46345 Eigenvalues --- 0.46928 0.47477 0.47730 0.48640 0.49376 Eigenvalues --- 0.49570 0.50668 0.51234 0.53079 0.57101 Eigenvalues --- 0.60148 0.62906 1.16188 Eigenvalue 1 is 3.01D-07 Eigenvector: D63 D65 D67 D75 D73 1 -0.33231 -0.29727 -0.23676 0.23470 0.20597 D47 D27 D64 D52 A85 1 -0.18437 -0.17015 -0.16013 0.15883 0.15375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-2.08863540D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.51992 0.08177 0.01352 0.38720 -0.00240 Iteration 1 RMS(Cart)= 0.00011641 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 3.27611 0.00000 0.00000 0.00003 0.00003 3.27613 R2 3.24694 0.00000 0.00000 0.00003 0.00003 3.24697 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54047 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65316 R6 1.84047 0.00000 0.00000 -0.00004 -0.00004 1.84043 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54073 R9 2.73486 0.00000 0.00000 0.00002 0.00002 2.73488 R10 2.49443 0.00000 0.00000 0.00002 0.00002 2.49444 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 -0.00002 -0.00002 2.49651 R13 2.46184 0.00000 0.00000 -0.00002 -0.00002 2.46182 R14 2.60710 0.00000 0.00000 -0.00001 -0.00001 2.60708 R15 2.19163 0.00000 0.00000 -0.00001 -0.00001 2.19162 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00002 -0.00002 2.04182 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 -0.00001 -0.00001 2.95537 R22 2.88414 0.00000 0.00000 0.00003 0.00003 2.88417 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00002 2.84676 R25 2.06394 0.00000 0.00000 0.00002 0.00002 2.06396 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 -0.00002 -0.00002 2.78680 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 -0.00002 -0.00002 2.64588 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64381 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00001 0.00001 2.61796 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 -0.00001 -0.00001 2.61587 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86167 0.00000 0.00000 0.00004 0.00004 1.86171 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 A5 2.25651 0.00000 0.00000 -0.00001 0.00000 2.25650 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00001 0.00001 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00004 0.00004 2.14437 A14 2.20985 0.00000 0.00000 -0.00004 -0.00004 2.20981 A15 1.95458 0.00000 0.00000 0.00004 0.00004 1.95462 A16 1.90152 0.00000 0.00000 -0.00003 -0.00003 1.90150 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 -0.00001 -0.00001 1.93090 A19 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91782 A20 1.89738 0.00000 0.00000 0.00002 0.00003 1.89741 A21 1.91400 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0.00000 -0.00001 -0.00001 3.13757 D105 -0.02269 0.00000 0.00000 -0.00002 -0.00002 -0.02271 D106 3.10819 0.00000 0.00000 -0.00007 -0.00007 3.10812 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13281 D108 -0.00192 0.00000 0.00000 -0.00005 -0.00005 -0.00197 D109 3.13944 0.00000 0.00000 -0.00004 -0.00005 3.13939 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00020 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00006 0.00006 -3.13610 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 -0.00005 -0.00005 -0.00097 D116 3.13996 0.00000 0.00000 -0.00006 -0.00006 3.13990 D117 0.00062 0.00000 0.00000 0.00004 0.00004 0.00066 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00005 0.00005 -3.14020 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13189 0.00000 0.00000 -0.00003 -0.00003 3.13185 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00005 0.00005 -3.13971 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000551 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-1.393758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992626 7.929021 6.676343 2 9 0 -2.010193 10.812022 2.836418 3 9 0 2.406524 9.473045 -0.004793 4 8 0 1.072824 8.393335 4.466263 5 7 0 1.119777 11.166051 5.085599 6 7 0 2.149146 10.902436 5.921988 7 7 0 2.709405 12.540214 4.466639 8 7 0 -0.511046 7.359080 6.486061 9 7 0 3.787662 4.282280 11.980797 10 6 0 3.073392 11.751009 5.511989 11 6 0 1.474237 12.137695 4.226570 12 6 0 -0.103988 10.395637 5.143547 13 6 0 -0.064763 9.168839 4.191170 14 6 0 -1.365166 8.318888 4.371072 15 6 0 -1.373264 7.103152 3.433147 16 6 0 -1.498647 7.859563 5.799554 17 6 0 -2.208952 7.237997 8.040394 18 6 0 -0.890679 7.009052 7.765389 19 6 0 2.996710 4.745326 11.270148 20 6 0 0.109822 6.431252 8.681860 21 6 0 -0.108068 6.401700 10.064625 22 6 0 0.832796 5.846681 10.917048 23 6 0 2.017035 5.317959 10.390828 24 6 0 2.250595 5.350148 9.011795 25 6 0 1.300378 5.904026 8.168168 26 6 0 0.060059 9.652918 2.749128 27 6 0 1.185011 9.327042 1.993689 28 6 0 1.308928 9.802151 0.698256 29 6 0 0.347570 10.602887 0.104248 30 6 0 -0.780407 10.934253 0.846581 31 6 0 -0.902618 10.458310 2.140688 32 1 0 4.042254 11.806977 5.987651 33 1 0 0.810170 12.515999 3.462796 34 1 0 0.910218 7.951496 5.318817 35 1 0 -2.220182 8.956070 4.134750 36 1 0 -2.757210 7.024718 8.945818 37 1 0 -1.010807 6.830146 10.485935 38 1 0 0.658626 5.829259 11.986702 39 1 0 3.169246 4.941029 8.607158 40 1 0 1.475199 5.925495 7.099015 41 1 0 1.959284 8.707805 2.426104 42 1 0 0.479368 10.957236 -0.910787 43 1 0 -1.564481 11.557554 0.433679 44 1 0 -0.943903 11.046181 4.897759 45 1 0 -0.211304 10.060626 6.175598 46 1 0 -0.493016 6.482745 3.614004 47 1 0 -2.268979 6.500601 3.600328 48 1 0 -1.365302 7.425102 2.389421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901214 0.000000 3 F 8.727681 5.419661 0.000000 4 O 4.650583 4.243988 4.789036 0.000000 5 N 5.469981 3.870512 5.516708 2.841432 0.000000 6 N 5.987325 5.179673 6.102141 3.094057 1.352272 7 N 7.658919 5.283831 5.430743 4.458139 2.190514 8 N 2.553289 5.243105 7.423762 2.767293 4.371945 9 N 9.349238 12.644062 13.134151 8.985507 10.101864 10 C 7.263600 5.820929 6.005723 4.045960 2.083410 11 C 6.608115 3.978842 5.086645 3.773436 1.344494 12 C 4.096082 3.021562 5.801659 2.419260 1.447237 13 C 4.035544 2.884458 4.879129 1.403990 2.488372 14 C 2.848667 2.997823 5.891172 2.440983 3.846014 15 C 3.717892 3.810181 5.632283 2.952160 5.045097 16 C 1.733655 4.214127 7.179423 2.945342 4.277703 17 C 1.718224 6.316212 9.540602 4.987912 5.936401 18 C 2.539792 6.325397 8.793096 4.081154 5.338900 19 C 8.192136 11.532635 12.240259 7.956265 9.110282 20 C 3.986301 7.606235 9.486058 4.748516 6.030873 21 C 4.704661 8.678479 10.823563 6.058282 6.999811 22 C 6.078945 9.901201 11.615237 6.939430 7.898345 23 C 6.761046 10.172139 11.202025 6.741657 7.946742 24 C 6.292558 9.280176 9.915717 5.595533 7.107636 25 C 4.975543 7.967175 8.986587 4.466827 6.101128 26 C 5.264383 2.374254 3.622476 2.358134 2.978535 27 C 6.429180 3.622801 2.346773 2.645376 3.598071 28 C 7.599310 4.075309 1.344360 4.029688 4.598345 29 C 7.842124 3.614905 2.351111 4.943207 5.072210 30 C 6.921811 2.342385 3.607838 4.795084 4.651204 31 C 5.598000 1.354945 4.065004 3.684398 3.641905 32 H 8.062405 6.895819 6.635679 4.773373 3.124957 33 H 6.769676 3.354152 4.881812 4.251152 2.133473 34 H 4.132260 4.782647 5.735404 0.973915 3.229809 35 H 2.848016 2.274713 6.229726 3.357151 4.116243 36 H 2.454323 7.226789 10.619411 6.050511 6.861703 37 H 4.432620 8.681545 11.345414 6.559080 7.245901 38 H 6.777946 10.755381 12.654180 7.956321 8.736088 39 H 7.115111 9.726078 9.761486 5.784498 7.439933 40 H 4.914695 7.361782 7.994783 3.630912 5.625264 41 H 6.572096 4.511412 2.587446 2.246542 3.717615 42 H 8.876338 4.501171 2.595685 5.986522 6.034100 43 H 7.360483 2.554923 4.506253 5.764495 5.385061 44 H 4.132471 2.332580 6.142893 3.360204 2.075676 45 H 3.539807 3.866617 6.737619 2.711212 2.044955 46 H 4.209239 4.652860 5.517691 2.613150 5.167208 47 H 3.467841 4.386214 6.610041 3.936995 5.954504 48 H 4.613006 3.476625 4.914571 3.345924 5.238291 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 4.466561 6.426003 0.000000 9 N 9.122520 11.216893 7.624808 0.000000 10 C 1.320003 1.359444 5.752048 9.906441 0.000000 11 C 2.203590 1.321096 5.646398 11.277744 2.087852 12 C 2.437094 3.601748 3.344955 9.963235 3.473978 13 C 3.301891 4.374707 2.956505 9.969851 4.273194 14 C 4.629303 5.867781 2.474658 10.037617 5.725552 15 C 5.747718 6.877349 3.182641 10.375683 6.759949 16 C 4.751890 6.433728 1.302740 8.885369 6.010789 17 C 6.075259 8.066936 2.305103 7.760310 7.393461 18 C 5.272296 7.378083 1.379609 6.862348 6.578589 19 C 8.199462 10.350389 6.482557 1.159758 9.068730 20 C 5.636242 7.864181 2.463306 5.387724 6.865177 21 C 6.520206 8.772512 3.726270 4.831187 7.711245 22 C 7.228005 9.483292 4.871027 3.508582 8.312402 23 C 7.153626 9.366769 5.079820 2.595333 8.142671 24 C 6.354927 8.518568 4.247564 3.509685 7.341435 25 C 5.545254 7.728239 2.868436 4.832471 6.662288 26 C 3.999077 4.278476 4.421823 11.312051 4.595168 27 C 4.340847 4.331713 5.189497 11.487634 4.671192 28 C 5.404069 4.864055 6.540610 12.802688 5.484834 29 C 6.097664 5.325594 7.210204 13.886566 6.163761 30 C 5.860294 5.278515 6.682675 13.750882 6.106135 31 C 4.879419 4.774000 5.351712 12.528759 5.370791 32 H 2.099135 2.151186 6.384727 9.623081 1.080778 33 H 3.231728 2.148343 6.122055 12.215397 3.147471 34 H 3.256809 5.001961 1.932202 8.131716 4.376407 35 H 5.106230 6.103856 3.316653 10.931558 6.142508 36 H 6.946407 8.964799 3.347754 7.717992 8.253783 37 H 6.884654 9.092677 4.065529 5.634850 8.101587 38 H 8.046088 10.285619 5.827996 3.490565 9.100556 39 H 6.617335 8.666197 4.887798 3.492538 7.480982 40 H 5.158443 7.225453 2.525083 5.646188 6.245757 41 H 4.132028 4.406113 4.940125 10.687394 4.474932 42 H 7.034057 6.032876 8.284986 14.889351 6.972165 43 H 6.658960 5.957893 7.440984 14.659842 6.880155 44 H 3.261390 3.970473 4.037919 10.876925 4.124648 45 H 2.518866 4.195169 2.735797 9.114897 3.753266 46 H 5.642825 6.904738 3.002832 9.652434 6.638992 47 H 6.654778 7.874752 3.486369 10.575259 7.730599 48 H 6.076366 6.861665 4.185280 11.332469 6.940167 11 12 13 14 15 11 C 0.000000 12 C 2.523174 0.000000 13 C 3.344231 1.553575 0.000000 14 C 4.760922 2.549544 1.563914 0.000000 15 C 5.838185 3.921351 2.560046 1.535507 0.000000 16 C 5.441942 2.967675 2.521334 1.506439 2.487521 17 C 7.219292 4.774232 4.810637 3.917171 4.684366 18 C 6.664762 4.354526 4.256978 3.669087 4.360053 19 C 10.323616 8.892445 8.891120 8.910306 9.277640 20 C 7.367139 5.318057 5.262240 4.931699 5.495452 21 C 8.335960 6.337867 6.492797 6.137789 6.787434 22 C 9.206020 7.409715 7.555117 7.334347 7.902797 23 C 9.208773 7.603651 7.589395 7.528766 7.942944 24 C 8.340978 6.779703 6.571280 6.589648 6.879440 25 C 7.377334 5.594207 5.323451 5.230165 5.568365 26 C 3.218206 2.512327 1.526236 2.538031 3.003931 27 C 3.601275 3.567214 2.532959 3.629286 3.682729 28 C 4.234512 4.702039 3.806384 4.779165 4.685977 29 C 4.540766 5.063733 4.350798 5.133800 5.127473 30 C 4.237454 4.383100 3.849039 4.427653 4.660379 31 C 3.580597 3.107877 2.563047 3.125010 3.626161 32 H 3.131372 4.460461 5.201414 6.634779 7.614414 33 H 1.080486 2.855966 3.535465 4.813813 5.836710 34 H 4.362956 2.652011 1.924604 2.492101 3.080540 35 H 4.876464 2.751055 2.166629 1.092201 2.154721 36 H 8.143647 5.732360 5.869686 4.953884 5.684277 37 H 8.574682 6.486613 6.781486 6.303449 7.067371 38 H 10.034004 8.262092 8.511546 8.263886 8.883394 39 H 8.593871 7.243163 6.916224 7.065072 7.216617 40 H 6.844149 5.128339 4.620209 4.608435 4.789489 41 H 3.903985 3.806622 2.724845 3.871191 3.833395 42 H 5.364297 6.108245 5.433636 6.185565 6.095570 43 H 4.894527 5.066158 4.698282 5.102132 5.373553 44 H 2.736658 1.090448 2.190107 2.809447 4.228111 45 H 3.309679 1.090357 2.180531 2.760682 4.197362 46 H 6.018619 4.219191 2.780579 2.169151 1.091994 47 H 6.795636 4.715932 3.511004 2.171886 1.092393 48 H 5.800572 4.242665 2.824592 2.173889 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431510 0.000000 18 C 2.226545 1.365975 0.000000 19 C 7.735251 6.613897 5.702594 0.000000 20 C 3.596517 2.537524 1.474712 4.227966 0.000000 21 C 4.716981 3.034900 2.503566 3.719745 1.400139 22 C 5.972944 4.411703 3.775503 2.453607 2.420842 23 C 6.316610 5.202888 4.267028 1.435575 2.792392 24 C 5.538274 4.939145 3.764717 2.454110 2.420858 25 C 4.155599 3.756488 2.486774 3.720538 1.399739 26 C 3.866624 6.243216 5.749505 10.262367 6.751217 27 C 4.882634 7.241942 6.556987 10.503669 7.367039 28 C 6.138352 8.535652 7.911008 11.839974 8.748643 29 C 6.585655 8.991146 8.552309 12.884343 9.541200 30 C 5.873800 8.213038 7.955455 12.697251 9.080811 31 C 4.527254 6.847149 6.598089 11.453819 7.747849 32 H 6.805810 8.010425 7.107339 8.880589 7.184790 33 H 5.698550 7.610966 7.192473 11.230274 8.046942 34 H 2.458086 4.200629 3.180746 7.074696 3.776485 35 H 2.120027 4.266844 4.328972 9.790824 5.699109 36 H 3.489975 1.079754 2.208528 6.611031 2.939685 37 H 4.822847 2.753645 2.729067 4.584938 2.160928 38 H 6.859793 5.077489 4.648843 2.674882 3.403757 39 H 6.179782 5.875567 4.633388 2.675740 3.403883 40 H 3.777959 4.022663 2.686173 4.594143 2.150685 41 H 4.904790 7.145263 6.286176 9.746517 6.909247 42 H 7.650934 10.058998 9.630224 13.903237 10.613198 43 H 6.517061 8.771319 8.654297 13.588229 9.854682 44 H 3.357903 5.096938 4.952227 9.789615 6.060308 45 H 2.577468 3.928778 3.507291 8.031077 4.422310 46 H 2.771922 4.807055 4.203467 8.591470 5.103845 47 H 2.697551 4.501282 4.416555 9.467555 5.611192 48 H 3.440282 5.716664 5.412891 10.250642 6.539000 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407689 1.399599 0.000000 24 C 2.788818 2.426250 1.399042 0.000000 25 C 2.414115 2.788953 2.407756 1.386146 0.000000 26 C 8.007196 9.044307 9.000956 7.907799 6.705116 27 C 8.681572 9.584534 9.342213 8.136643 7.060775 28 C 10.064781 10.967960 10.703053 9.477447 8.425856 29 C 10.819737 11.822588 11.684661 10.514617 9.381575 30 C 10.294096 11.397373 11.421956 10.346010 9.123513 31 C 8.937347 10.064952 10.149501 9.124044 7.869257 32 H 7.941280 8.374050 8.099188 7.351608 6.864210 33 H 9.044997 10.002309 10.063097 9.176908 8.130131 34 H 5.095240 5.981340 5.821156 4.711869 3.530321 35 H 6.793324 8.061547 8.386201 7.534991 6.162612 36 H 2.942419 4.261650 5.272048 5.280781 4.280737 37 H 1.084438 2.133526 3.385791 3.873013 3.401664 38 H 2.147065 1.083881 2.157201 3.407930 3.872807 39 H 3.872797 3.408048 2.156651 1.083987 2.147729 40 H 3.395343 3.872502 3.390976 2.142660 1.083565 41 H 8.242516 9.030567 8.656282 7.397976 6.423911 42 H 11.897801 12.889544 12.723693 11.534050 10.422879 43 H 11.020849 12.176290 12.284324 11.254811 9.999606 44 H 6.997595 8.150049 8.470743 7.718479 6.494162 45 H 5.340686 6.428749 6.725068 6.024414 4.851066 46 H 6.462606 7.449618 7.320002 6.160059 4.928650 47 H 6.816631 7.973895 8.116615 7.143813 5.827639 48 H 7.844536 8.946701 8.938834 7.825342 6.543198 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405831 1.385363 0.000000 29 C 2.824977 2.428802 1.385003 0.000000 30 C 2.442926 2.786010 2.380961 1.390393 0.000000 31 C 1.394848 2.378985 2.720678 2.393943 1.384258 32 H 5.566497 5.501423 6.282364 7.050883 7.102838 33 H 3.044540 3.531038 3.905946 3.892794 3.446221 34 H 3.197016 3.608893 4.993343 5.876919 5.635241 35 H 2.757724 4.039442 4.997996 5.054731 4.098562 36 H 7.296808 8.317085 9.605722 10.030769 9.208141 37 H 8.304997 9.119996 10.488691 11.129159 10.479214 38 H 10.015559 10.600560 11.984814 12.809254 12.338317 39 H 8.135445 8.179992 9.467947 10.598018 10.570953 40 H 5.900663 6.141586 7.485040 8.489777 8.322760 41 H 2.145843 1.081636 2.146163 3.402936 3.867541 42 H 3.907946 3.404621 2.147419 1.083157 2.162383 43 H 3.409996 3.868917 3.377561 2.162372 1.083404 44 H 2.750588 3.990155 4.925310 4.984191 4.056020 45 H 3.461295 4.469475 5.690272 6.121085 5.430058 46 H 3.332251 3.678480 4.771482 5.477275 5.249490 47 H 4.010743 4.743427 5.667775 5.991465 5.427360 48 H 2.669121 3.205944 3.957513 4.272502 3.877706 31 32 33 34 35 31 C 0.000000 32 H 6.408571 0.000000 33 H 2.985916 4.162208 0.000000 34 H 4.435199 5.012158 4.928439 0.000000 35 H 2.822938 7.125940 4.723098 3.494365 0.000000 36 H 7.844671 8.823461 8.540720 5.240619 5.211996 37 H 9.100462 8.398621 9.217883 5.625555 6.805857 38 H 10.991341 9.119795 10.834779 7.001991 8.928473 39 H 9.425269 7.400352 9.455680 4.997931 8.072727 40 H 7.126389 6.512813 7.556394 2.755538 5.623797 41 H 3.366929 5.160257 4.110662 3.168648 4.522062 42 H 3.386785 7.810548 4.654825 6.930228 6.062151 43 H 2.135482 7.895841 3.966502 6.556856 4.571169 44 H 2.819350 5.160275 2.701158 3.632097 2.565080 45 H 4.112975 4.601937 3.798890 2.537778 3.069315 46 H 4.259524 7.385819 6.174246 2.651920 3.061309 47 H 4.434067 8.584206 6.759074 3.894302 2.513427 48 H 3.078360 7.835162 5.639331 3.746524 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726947 2.457862 0.000000 39 H 6.291210 4.956955 4.302729 0.000000 40 H 4.746816 4.297656 4.956363 2.472542 0.000000 41 H 8.220996 8.792492 10.068901 7.338804 5.460007 42 H 11.094719 12.212238 13.880688 11.576764 9.511415 43 H 9.717290 11.122176 13.085409 11.532231 9.240479 44 H 5.987239 7.000510 8.946368 8.243211 6.076102 45 H 4.834510 5.445567 7.240868 6.599309 4.560296 46 H 5.817951 6.900162 8.476757 6.381273 4.041002 47 H 5.393267 7.007366 8.908021 7.554793 5.156590 48 H 6.714466 8.126080 9.937344 8.086594 5.700661 41 42 43 44 45 41 H 0.000000 42 H 4.287766 0.000000 43 H 4.950530 2.518985 0.000000 44 H 4.472760 5.981038 4.535927 0.000000 45 H 4.538754 7.176196 6.086175 1.772257 0.000000 46 H 3.517921 6.437416 6.084093 4.761961 4.409349 47 H 4.912103 6.911234 6.008057 4.909323 4.851785 48 H 3.563642 5.173988 4.576217 4.425105 4.755296 46 47 48 46 H 0.000000 47 H 1.776105 0.000000 48 H 1.774407 1.771335 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320444 0.0729771 0.0655345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4925424499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4500885662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000146 -0.000009 -0.000039 Rot= 1.000000 -0.000001 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 7.11D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2915 907. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2262 855. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007624 0.000002529 0.000006233 2 9 0.000002148 0.000002500 -0.000002633 3 9 0.000001048 -0.000001661 -0.000004489 4 8 0.000002936 0.000011880 -0.000023553 5 7 -0.000003488 -0.000004574 -0.000004704 6 7 0.000005720 0.000006361 -0.000005155 7 7 0.000012920 -0.000000025 -0.000001573 8 7 0.000004806 -0.000007235 -0.000001321 9 7 0.000005426 -0.000008289 0.000006154 10 6 -0.000000144 -0.000007272 0.000007389 11 6 -0.000002561 -0.000004469 0.000003857 12 6 0.000006875 0.000006015 -0.000001224 13 6 -0.000004914 0.000003452 -0.000000705 14 6 -0.000004225 -0.000009720 0.000000718 15 6 0.000005638 0.000001785 -0.000002075 16 6 -0.000010607 0.000010102 -0.000005905 17 6 -0.000001233 -0.000002124 -0.000012226 18 6 -0.000004328 0.000002378 0.000008735 19 6 -0.000002228 0.000004776 -0.000012322 20 6 0.000009914 0.000002750 -0.000004518 21 6 0.000006314 0.000002464 0.000005903 22 6 0.000001586 -0.000004154 -0.000003206 23 6 -0.000009955 0.000001167 -0.000002139 24 6 0.000005358 -0.000004712 0.000001560 25 6 -0.000005691 -0.000003513 0.000004617 26 6 0.000003089 -0.000001407 0.000008843 27 6 -0.000000258 0.000000431 0.000003450 28 6 -0.000000098 0.000002326 0.000006001 29 6 0.000000784 -0.000003415 0.000002620 30 6 -0.000001825 0.000004869 -0.000001571 31 6 -0.000001831 0.000002465 0.000009856 32 1 0.000000552 -0.000002522 -0.000000591 33 1 -0.000006439 -0.000000195 -0.000001241 34 1 -0.000008824 -0.000005742 0.000014989 35 1 0.000006137 -0.000001638 0.000007591 36 1 -0.000003146 0.000002455 0.000002071 37 1 -0.000002571 -0.000001578 0.000002652 38 1 0.000000508 -0.000002715 -0.000002041 39 1 -0.000003851 -0.000001366 -0.000000450 40 1 0.000001683 -0.000000408 -0.000003851 41 1 -0.000001361 0.000000680 -0.000004431 42 1 -0.000001242 0.000001352 -0.000003241 43 1 -0.000000161 0.000001850 -0.000000426 44 1 0.000001411 -0.000001699 0.000003238 45 1 0.000000340 0.000002880 -0.000000867 46 1 -0.000005802 0.000001139 0.000000203 47 1 -0.000003351 0.000000378 -0.000000358 48 1 -0.000002684 0.000001449 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023553 RMS 0.000005232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017266 RMS 0.000003199 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 7.49D-09 DEPred=-1.39D-10 R=-5.38D+01 Trust test=-5.38D+01 RLast= 8.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00112 0.00181 0.00307 0.00398 Eigenvalues --- 0.00409 0.00656 0.00723 0.01004 0.01136 Eigenvalues --- 0.01373 0.01538 0.01728 0.01821 0.01842 Eigenvalues --- 0.01919 0.01975 0.02008 0.02044 0.02058 Eigenvalues --- 0.02107 0.02158 0.02175 0.02181 0.02238 Eigenvalues --- 0.02245 0.02380 0.02412 0.02536 0.02563 Eigenvalues --- 0.02867 0.02891 0.03494 0.03539 0.03807 Eigenvalues --- 0.04032 0.04438 0.04713 0.04814 0.04925 Eigenvalues --- 0.05305 0.05322 0.05556 0.05844 0.06652 Eigenvalues --- 0.07544 0.07601 0.08238 0.08710 0.09868 Eigenvalues --- 0.10960 0.11923 0.12295 0.12931 0.13610 Eigenvalues --- 0.13719 0.14060 0.14083 0.14447 0.15295 Eigenvalues --- 0.15521 0.15541 0.15843 0.15868 0.16095 Eigenvalues --- 0.16225 0.16785 0.17005 0.17706 0.18363 Eigenvalues --- 0.19413 0.19596 0.20934 0.21737 0.21892 Eigenvalues --- 0.22112 0.22239 0.22402 0.22698 0.23178 Eigenvalues --- 0.23743 0.24340 0.24701 0.25071 0.25885 Eigenvalues --- 0.27075 0.27570 0.28759 0.29222 0.30386 Eigenvalues --- 0.31205 0.31560 0.32076 0.33495 0.33697 Eigenvalues --- 0.34140 0.34338 0.34394 0.34866 0.34940 Eigenvalues --- 0.35271 0.35313 0.35510 0.35540 0.35603 Eigenvalues --- 0.35690 0.35749 0.35920 0.36104 0.36634 Eigenvalues --- 0.36716 0.37124 0.37298 0.38078 0.39002 Eigenvalues --- 0.39968 0.40544 0.41897 0.42134 0.43809 Eigenvalues --- 0.44230 0.44389 0.45110 0.45787 0.46780 Eigenvalues --- 0.47210 0.47747 0.47957 0.48688 0.49830 Eigenvalues --- 0.49905 0.50667 0.51381 0.53051 0.57237 Eigenvalues --- 0.60399 0.63793 1.16784 Eigenvalue 1 is 8.26D-07 Eigenvector: D55 D54 D56 D61 D60 1 -0.25102 -0.25005 -0.23681 -0.21371 -0.21274 D62 D58 D57 D50 D59 1 -0.19950 -0.19395 -0.19298 0.18641 -0.17973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-4.89770661D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01242 0.83632 -0.03465 -0.06035 0.24626 Iteration 1 RMS(Cart)= 0.00022065 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 3.27613 -0.00001 -0.00003 0.00002 -0.00001 3.27612 R2 3.24697 -0.00001 -0.00003 0.00000 -0.00003 3.24694 R3 2.56047 0.00000 -0.00001 -0.00001 -0.00002 2.56046 R4 2.54047 0.00000 0.00001 0.00003 0.00004 2.54052 R5 2.65316 -0.00001 -0.00001 0.00003 0.00002 2.65318 R6 1.84043 0.00002 0.00004 0.00000 0.00004 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54073 -0.00001 -0.00001 -0.00001 -0.00002 2.54071 R9 2.73488 -0.00001 -0.00002 0.00000 -0.00002 2.73487 R10 2.49444 -0.00001 -0.00002 0.00000 -0.00002 2.49442 R11 2.56898 0.00000 0.00001 0.00001 0.00002 2.56900 R12 2.49651 0.00001 0.00002 0.00001 0.00003 2.49654 R13 2.46182 0.00001 0.00002 0.00000 0.00002 2.46184 R14 2.60708 0.00001 0.00001 0.00000 0.00001 2.60709 R15 2.19162 0.00001 0.00001 0.00001 0.00002 2.19164 R16 2.04237 0.00000 0.00000 0.00000 -0.00001 2.04237 R17 2.04182 0.00001 0.00002 -0.00001 0.00001 2.04183 R18 2.93583 0.00000 0.00000 -0.00004 -0.00003 2.93580 R19 2.06065 0.00000 -0.00001 0.00000 -0.00001 2.06064 R20 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06046 R21 2.95537 0.00000 0.00001 -0.00002 -0.00001 2.95536 R22 2.88417 -0.00001 -0.00003 0.00000 -0.00003 2.88414 R23 2.90169 0.00000 -0.00001 -0.00001 -0.00002 2.90167 R24 2.84676 0.00000 -0.00002 0.00003 0.00001 2.84677 R25 2.06396 -0.00001 -0.00002 0.00000 -0.00002 2.06394 R26 2.06357 0.00000 -0.00001 0.00001 0.00000 2.06357 R27 2.06432 0.00000 0.00001 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04044 R31 2.78680 0.00001 0.00002 0.00001 0.00003 2.78683 R32 2.71284 0.00000 0.00000 -0.00001 0.00000 2.71284 R33 2.64588 0.00001 0.00002 0.00000 0.00002 2.64589 R34 2.64512 0.00000 -0.00001 0.00002 0.00002 2.64514 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61842 R36 2.04929 0.00000 0.00001 -0.00001 0.00000 2.04929 R37 2.64486 -0.00001 -0.00001 -0.00001 -0.00002 2.64484 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64381 -0.00001 -0.00001 0.00001 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63371 0.00000 0.00000 -0.00001 0.00000 2.63371 R44 2.63588 0.00000 0.00000 -0.00002 -0.00002 2.63586 R45 2.61796 0.00000 -0.00001 -0.00001 -0.00001 2.61794 R46 2.04400 0.00000 -0.00001 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61587 0.00001 0.00001 0.00000 0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 -0.00001 0.00000 1.56314 A2 1.86171 -0.00001 -0.00004 0.00000 -0.00004 1.86167 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11196 0.00000 -0.00001 -0.00002 -0.00003 2.11193 A5 2.25650 0.00000 0.00000 0.00003 0.00003 2.25654 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78563 0.00000 -0.00001 -0.00002 -0.00003 1.78560 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00001 0.00001 2.00930 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 -0.00001 -0.00001 2.15121 A12 1.92898 0.00000 0.00000 0.00002 0.00002 1.92900 A13 2.14437 0.00000 -0.00004 0.00002 -0.00002 2.14435 A14 2.20981 0.00001 0.00004 -0.00004 0.00000 2.20980 A15 1.95462 -0.00001 -0.00004 0.00000 -0.00004 1.95458 A16 1.90150 0.00000 0.00003 0.00002 0.00005 1.90154 A17 1.85947 0.00000 0.00000 0.00001 0.00001 1.85948 A18 1.93090 0.00000 0.00001 0.00002 0.00003 1.93093 A19 1.91782 0.00000 0.00002 -0.00001 0.00001 1.91784 A20 1.89741 0.00000 -0.00002 -0.00004 -0.00007 1.89734 A21 1.91401 0.00000 -0.00001 0.00000 -0.00001 1.91401 A22 1.92943 0.00000 -0.00002 0.00001 -0.00001 1.92942 A23 1.86926 0.00000 -0.00003 -0.00001 -0.00004 1.86922 A24 1.91522 0.00000 0.00004 -0.00003 0.00002 1.91523 A25 1.90796 -0.00001 -0.00002 0.00004 0.00002 1.90798 A26 1.92737 0.00001 0.00003 -0.00001 0.00002 1.92739 A27 1.94380 0.00000 0.00002 0.00001 0.00002 1.94383 A28 1.92673 0.00000 -0.00002 -0.00004 -0.00006 1.92667 A29 1.88492 0.00000 -0.00002 0.00001 -0.00002 1.88490 A30 1.91488 0.00000 0.00005 0.00001 0.00006 1.91494 A31 1.90245 0.00000 0.00002 0.00002 0.00004 1.90248 A32 1.88987 0.00000 -0.00004 0.00000 -0.00004 1.88983 A33 1.92240 0.00000 0.00002 -0.00001 0.00000 1.92241 A34 1.92577 0.00000 -0.00001 0.00000 -0.00001 1.92576 A35 1.92865 0.00000 0.00000 0.00002 0.00002 1.92867 A36 1.89889 0.00000 -0.00001 0.00001 0.00000 1.89888 A37 1.89636 0.00000 0.00001 -0.00001 0.00000 1.89636 A38 1.89104 0.00000 -0.00001 0.00000 -0.00001 1.89102 A39 1.98468 0.00000 -0.00001 0.00000 -0.00001 1.98467 A40 2.14565 0.00000 0.00001 0.00001 0.00002 2.14568 A41 2.15276 0.00000 0.00000 -0.00001 -0.00001 2.15275 A42 1.92596 0.00000 0.00001 0.00001 0.00002 1.92598 A43 2.11011 0.00000 -0.00004 0.00003 -0.00001 2.11011 A44 2.24688 0.00000 0.00003 -0.00004 -0.00001 2.24687 A45 1.99296 0.00000 -0.00002 0.00000 -0.00002 1.99293 A46 2.08174 0.00000 -0.00001 -0.00001 -0.00002 2.08172 A47 2.20843 0.00001 0.00004 0.00001 0.00005 2.20848 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07928 0.00000 -0.00001 0.00000 -0.00001 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10005 0.00000 0.00002 0.00000 0.00002 2.10007 A53 2.07659 0.00000 -0.00001 -0.00001 -0.00002 2.07657 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09187 0.00000 0.00001 0.00001 0.00002 2.09189 A58 2.09326 0.00000 -0.00002 -0.00002 -0.00004 2.09322 A59 2.09805 0.00000 0.00001 0.00001 0.00002 2.09808 A60 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09525 0.00000 0.00001 -0.00001 0.00000 2.09525 A62 2.09969 0.00000 0.00000 0.00001 0.00001 2.09970 A63 2.10623 0.00000 0.00001 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09190 0.00000 -0.00002 0.00000 -0.00002 2.09188 A66 2.09901 -0.00001 0.00000 -0.00001 -0.00002 2.09899 A67 2.13985 0.00001 0.00000 0.00001 0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00000 0.00001 2.04390 A69 2.09308 0.00000 0.00000 -0.00001 0.00000 2.09308 A70 2.08859 0.00000 0.00003 -0.00001 0.00002 2.08861 A71 2.10149 0.00000 -0.00003 0.00002 -0.00001 2.10148 A72 2.06927 0.00000 0.00001 -0.00001 0.00000 2.06927 A73 2.07596 0.00000 -0.00001 0.00000 -0.00001 2.07596 A74 2.13795 0.00000 0.00000 0.00001 0.00001 2.13796 A75 2.06226 0.00000 0.00000 -0.00002 -0.00001 2.06225 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10203 A77 2.11890 0.00000 -0.00001 0.00001 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 -0.00001 0.00001 0.00000 2.11854 A80 2.08313 0.00000 0.00001 -0.00002 0.00000 2.08312 A81 2.08394 0.00000 0.00001 0.00000 0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00000 -0.00001 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14124 0.00000 -0.00005 0.00001 -0.00003 3.14120 A85 3.14222 0.00000 0.00003 0.00011 0.00014 3.14236 D1 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D2 3.12784 0.00000 0.00003 0.00007 0.00010 3.12794 D3 0.00808 0.00000 0.00006 -0.00001 0.00005 0.00813 D4 -3.11265 0.00000 -0.00005 0.00000 -0.00006 -3.11271 D5 1.25622 0.00000 0.00008 -0.00002 0.00005 1.25627 D6 -0.85778 0.00000 0.00004 0.00000 0.00004 -0.85774 D7 -2.95837 0.00000 0.00003 0.00001 0.00005 -2.95832 D8 0.00532 0.00000 -0.00001 0.00004 0.00003 0.00535 D9 3.08621 0.00000 -0.00005 0.00001 -0.00004 3.08618 D10 -0.00648 0.00000 0.00002 -0.00004 -0.00002 -0.00649 D11 -3.14115 0.00000 0.00003 0.00005 0.00008 -3.14107 D12 -3.08085 0.00000 0.00007 0.00000 0.00007 -3.08078 D13 0.06766 0.00000 0.00008 0.00009 0.00016 0.06782 D14 -1.58728 0.00000 -0.00002 0.00006 0.00004 -1.58724 D15 2.55415 0.00000 -0.00003 0.00002 -0.00001 2.55414 D16 0.51007 0.00000 -0.00002 0.00005 0.00004 0.51011 D17 1.48041 0.00000 -0.00007 0.00002 -0.00005 1.48036 D18 -0.66134 0.00000 -0.00008 -0.00002 -0.00010 -0.66144 D19 -2.70542 0.00000 -0.00007 0.00001 -0.00005 -2.70547 D20 -0.00263 0.00000 -0.00001 -0.00003 -0.00004 -0.00268 D21 3.13203 0.00000 0.00000 -0.00005 -0.00005 3.13198 D22 -0.00106 0.00000 0.00002 0.00001 0.00003 -0.00103 D23 -3.13560 0.00000 0.00001 0.00003 0.00004 -3.13556 D24 0.00447 0.00000 -0.00002 0.00001 -0.00001 0.00446 D25 3.13883 0.00000 -0.00004 -0.00008 -0.00011 3.13871 D26 -0.00834 0.00000 -0.00002 0.00000 -0.00002 -0.00836 D27 -3.13597 0.00000 -0.00007 -0.00007 -0.00014 -3.13611 D28 0.01497 0.00000 0.00007 -0.00001 0.00006 0.01503 D29 -3.13668 0.00000 0.00008 0.00000 0.00007 -3.13661 D30 0.94807 0.00000 -0.00005 0.00002 -0.00003 0.94804 D31 3.07062 0.00000 -0.00006 0.00002 -0.00004 3.07058 D32 -1.09641 0.00000 0.00000 0.00001 0.00001 -1.09641 D33 3.07304 0.00000 -0.00003 0.00006 0.00002 3.07307 D34 -1.08759 0.00000 -0.00004 0.00006 0.00001 -1.08757 D35 1.02856 0.00000 0.00001 0.00005 0.00006 1.02862 D36 -1.11490 0.00000 -0.00004 0.00002 -0.00003 -1.11493 D37 1.00765 0.00000 -0.00005 0.00001 -0.00004 1.00761 D38 3.12380 0.00000 0.00000 0.00001 0.00001 3.12381 D39 -1.04018 0.00000 -0.00003 -0.00006 -0.00010 -1.04028 D40 1.09152 0.00000 0.00003 -0.00008 -0.00005 1.09147 D41 -3.12855 0.00000 -0.00005 -0.00009 -0.00014 -3.12870 D42 3.12972 0.00000 -0.00004 -0.00006 -0.00009 3.12962 D43 -1.02177 0.00000 0.00003 -0.00007 -0.00004 -1.02181 D44 1.04135 0.00000 -0.00005 -0.00008 -0.00014 1.04121 D45 1.02529 0.00000 -0.00006 -0.00008 -0.00014 1.02515 D46 -3.12620 0.00000 0.00000 -0.00009 -0.00009 -3.12629 D47 -1.06308 0.00000 -0.00008 -0.00011 -0.00019 -1.06327 D48 -0.02975 0.00000 0.00004 0.00009 0.00013 -0.02962 D49 -3.13888 0.00000 0.00002 0.00004 0.00006 -3.13882 D50 2.04277 0.00000 0.00000 0.00011 0.00011 2.04288 D51 -1.06636 0.00000 -0.00002 0.00006 0.00004 -1.06632 D52 -2.13165 0.00000 0.00006 0.00009 0.00016 -2.13149 D53 1.04241 0.00000 0.00004 0.00004 0.00008 1.04249 D54 1.00598 0.00000 0.00017 -0.00015 0.00002 1.00600 D55 3.10273 0.00000 0.00016 -0.00015 0.00001 3.10274 D56 -1.08947 0.00000 0.00014 -0.00014 0.00000 -1.08947 D57 -1.13255 0.00000 0.00015 -0.00012 0.00004 -1.13251 D58 0.96420 0.00000 0.00015 -0.00012 0.00003 0.96423 D59 3.05518 0.00000 0.00013 -0.00011 0.00002 3.05520 D60 3.08393 0.00000 0.00016 -0.00013 0.00003 3.08396 D61 -1.10251 0.00000 0.00016 -0.00013 0.00003 -1.10249 D62 0.98848 0.00000 0.00014 -0.00012 0.00001 0.98849 D63 2.36928 0.00000 -0.00020 -0.00007 -0.00027 2.36901 D64 -0.78754 0.00000 -0.00015 0.00001 -0.00014 -0.78769 D65 -1.76527 0.00000 -0.00016 -0.00008 -0.00024 -1.76551 D66 1.36109 0.00000 -0.00011 0.00000 -0.00011 1.36098 D67 0.30920 0.00000 -0.00014 -0.00006 -0.00019 0.30901 D68 -2.84762 0.00000 -0.00008 0.00002 -0.00006 -2.84768 D69 -0.01456 0.00000 -0.00008 0.00001 -0.00007 -0.01463 D70 3.13795 0.00000 -0.00009 0.00000 -0.00009 3.13786 D71 3.10408 0.00000 0.00004 0.00001 0.00005 3.10413 D72 -0.02659 0.00000 0.00003 0.00000 0.00003 -0.02656 D73 2.83199 0.00000 0.00023 0.00001 0.00024 2.83224 D74 -0.30754 0.00000 0.00018 0.00000 0.00017 -0.30737 D75 -0.32102 0.00000 0.00024 0.00001 0.00026 -0.32076 D76 2.82264 0.00000 0.00019 0.00000 0.00019 2.82282 D77 3.13214 0.00000 -0.00005 0.00002 -0.00003 3.13210 D78 -0.02839 0.00000 0.00004 -0.00001 0.00003 -0.02836 D79 -0.01150 0.00000 0.00001 0.00003 0.00004 -0.01147 D80 3.11115 0.00000 0.00010 0.00000 0.00010 3.11125 D81 -3.13574 0.00000 0.00001 0.00000 0.00002 -3.13572 D82 -0.00041 0.00000 0.00005 -0.00001 0.00004 -0.00037 D83 0.00788 0.00000 -0.00004 -0.00001 -0.00005 0.00783 D84 -3.13998 0.00000 0.00000 -0.00003 -0.00003 -3.14001 D85 0.00724 0.00000 0.00004 -0.00002 0.00002 0.00726 D86 3.13909 0.00000 0.00005 -0.00003 0.00001 3.13910 D87 -3.11567 0.00000 -0.00005 0.00001 -0.00004 -3.11571 D88 0.01618 0.00000 -0.00004 -0.00001 -0.00005 0.01613 D89 3.13844 0.00000 -0.00006 -0.00004 -0.00010 3.13833 D90 0.00074 0.00000 -0.00005 -0.00001 -0.00006 0.00068 D91 0.00657 0.00000 -0.00007 -0.00002 -0.00010 0.00647 D92 -3.13113 0.00000 -0.00006 0.00000 -0.00006 -3.13118 D93 3.14118 0.00000 0.00003 0.00006 0.00009 3.14127 D94 0.00256 0.00000 0.00004 0.00002 0.00007 0.00263 D95 -0.00431 0.00000 0.00002 0.00003 0.00005 -0.00427 D96 3.14025 0.00000 0.00003 0.00000 0.00002 3.14028 D97 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00005 D98 -3.13536 0.00000 -0.00001 -0.00001 -0.00001 -3.13538 D99 3.13855 0.00000 0.00002 0.00002 0.00003 3.13859 D100 0.00325 0.00000 -0.00002 0.00003 0.00001 0.00326 D101 -3.10925 0.00000 -0.00005 -0.00004 -0.00010 -3.10934 D102 0.02669 0.00000 -0.00001 -0.00006 -0.00007 0.02663 D103 0.00163 0.00000 -0.00003 0.00001 -0.00003 0.00160 D104 3.13757 0.00000 0.00001 -0.00001 0.00000 3.13757 D105 -0.02271 0.00000 0.00002 0.00001 0.00004 -0.02268 D106 3.10812 0.00000 0.00006 0.00005 0.00012 3.10824 D107 -3.13281 0.00000 0.00000 -0.00004 -0.00003 -3.13284 D108 -0.00197 0.00000 0.00005 0.00000 0.00005 -0.00192 D109 3.13939 0.00000 0.00004 -0.00001 0.00004 3.13943 D110 -0.00020 0.00000 -0.00001 -0.00002 -0.00003 -0.00024 D111 0.00350 0.00000 0.00000 0.00000 0.00001 0.00350 D112 -3.13610 0.00000 -0.00006 -0.00001 -0.00006 -3.13617 D113 -3.14056 0.00000 -0.00001 0.00002 0.00001 -3.14056 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00097 0.00000 0.00005 0.00003 0.00008 -0.00090 D116 3.13990 0.00000 0.00006 0.00001 0.00007 3.13996 D117 0.00066 0.00000 -0.00004 -0.00002 -0.00005 0.00061 D118 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14118 D119 -3.14020 0.00000 -0.00005 0.00000 -0.00005 -3.14025 D120 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 D121 3.13185 0.00000 0.00003 0.00004 0.00007 3.13193 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00083 D123 -0.00869 0.00000 -0.00001 0.00003 0.00003 -0.00866 D124 -3.13971 0.00000 -0.00005 -0.00001 -0.00005 -3.13976 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000837 0.000006 NO RMS Displacement 0.000221 0.000004 NO Predicted change in Energy=-7.539448D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992619 7.929306 6.676460 2 9 0 -2.010102 10.812180 2.836259 3 9 0 2.406685 9.472610 -0.004574 4 8 0 1.072693 8.393428 4.466421 5 7 0 1.119569 11.166070 5.085720 6 7 0 2.148864 10.902383 5.922185 7 7 0 2.709381 12.540086 4.466835 8 7 0 -0.511143 7.358980 6.485966 9 7 0 3.787944 4.282345 11.980484 10 6 0 3.073198 11.750877 5.512256 11 6 0 1.474185 12.137649 4.226696 12 6 0 -0.104216 10.395699 5.143586 13 6 0 -0.064900 9.168909 4.191230 14 6 0 -1.365283 8.318912 4.371034 15 6 0 -1.373360 7.103247 3.433032 16 6 0 -1.498747 7.859569 5.799520 17 6 0 -2.208921 7.238237 8.040455 18 6 0 -0.890689 7.009117 7.765371 19 6 0 2.996969 4.745440 11.269877 20 6 0 0.109881 6.431317 8.681791 21 6 0 -0.107975 6.401656 10.064567 22 6 0 0.832932 5.846609 10.916930 23 6 0 2.017176 5.317993 10.390639 24 6 0 2.250696 5.350235 9.011601 25 6 0 1.300434 5.904124 8.168033 26 6 0 0.060073 9.652947 2.749206 27 6 0 1.185047 9.326925 1.993869 28 6 0 1.309069 9.801895 0.698403 29 6 0 0.347782 10.602603 0.104234 30 6 0 -0.780194 10.934152 0.846491 31 6 0 -0.902496 10.458360 2.140651 32 1 0 4.042010 11.806802 5.988019 33 1 0 0.810170 12.516040 3.462916 34 1 0 0.909972 7.951565 5.318964 35 1 0 -2.220294 8.956114 4.134785 36 1 0 -2.757117 7.025143 8.945964 37 1 0 -1.010739 6.829982 10.485942 38 1 0 0.658789 5.829088 11.986586 39 1 0 3.169351 4.941171 8.606927 40 1 0 1.475237 5.925642 7.098877 41 1 0 1.959251 8.707661 2.426366 42 1 0 0.479632 10.956793 -0.910853 43 1 0 -1.564221 11.557443 0.433479 44 1 0 -0.944126 11.046235 4.897777 45 1 0 -0.211629 10.060707 6.175627 46 1 0 -0.493118 6.482822 3.613868 47 1 0 -2.269077 6.500691 3.600163 48 1 0 -1.365390 7.425245 2.389325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901372 0.000000 3 F 8.727570 5.419667 0.000000 4 O 4.650424 4.243986 4.788941 0.000000 5 N 5.469660 3.870420 5.516843 2.841351 0.000000 6 N 5.986899 5.179582 6.102228 3.093906 1.352276 7 N 7.658625 5.283745 5.430887 4.457973 2.190534 8 N 2.553288 5.243265 7.423494 2.767161 4.371938 9 N 9.349279 12.644087 13.133481 8.985251 10.101666 10 C 7.263188 5.820829 6.005843 4.045771 2.083410 11 C 6.607861 3.978748 5.086810 3.773309 1.344486 12 C 4.095811 3.021526 5.801747 2.419247 1.447228 13 C 4.035408 2.884457 4.879113 1.404002 2.488319 14 C 2.848685 2.997951 5.891070 2.440979 3.845981 15 C 3.718091 3.810219 5.632030 2.952225 5.045057 16 C 1.733650 4.214298 7.179262 2.945244 4.277620 17 C 1.718208 6.316349 9.540374 4.987703 5.936091 18 C 2.539800 6.325545 8.792811 4.080963 5.338719 19 C 8.192169 11.532650 12.239600 7.955983 9.110044 20 C 3.986330 7.606348 9.485658 4.748287 6.030678 21 C 4.704695 8.678666 10.823210 6.058084 6.999673 22 C 6.078984 9.901363 11.614811 6.939225 7.898218 23 C 6.761074 10.172203 11.201473 6.741417 7.946563 24 C 6.292602 9.280200 9.915126 5.595300 7.107456 25 C 4.975585 7.967213 8.986066 4.466591 6.100937 26 C 5.264331 2.374241 3.622488 2.358096 2.978485 27 C 6.429066 3.622787 2.346784 2.645289 3.598095 28 C 7.599229 4.075292 1.344383 4.029592 4.598417 29 C 7.842126 3.614899 2.351129 4.943139 5.072312 30 C 6.921883 2.342376 3.607855 4.795035 4.651231 31 C 5.598061 1.354935 4.065019 3.684362 3.641844 32 H 8.061943 6.895717 6.635805 4.773178 3.124954 33 H 6.769504 3.354067 4.882091 4.251102 2.133457 34 H 4.132009 4.782653 5.735310 0.973936 3.229764 35 H 2.847970 2.274935 6.229767 3.357136 4.116171 36 H 2.454306 7.226907 10.619184 6.050286 6.861301 37 H 4.432665 8.681837 11.345184 6.558940 7.245845 38 H 6.777989 10.755588 12.653786 7.956132 8.735997 39 H 7.115162 9.726052 9.760817 5.784276 7.439749 40 H 4.914757 7.361777 7.994223 3.630680 5.625067 41 H 6.571921 4.511405 2.587434 2.246453 3.717661 42 H 8.876347 4.501171 2.595703 5.986455 6.034253 43 H 7.360605 2.554912 4.506275 5.764453 5.385095 44 H 4.132225 2.332583 6.143068 3.360211 2.075698 45 H 3.539436 3.866600 6.737678 2.711216 2.044948 46 H 4.209429 4.652877 5.517320 2.613240 5.167196 47 H 3.468149 4.386292 6.609779 3.937040 5.954457 48 H 4.613185 3.476598 4.914367 3.346035 5.238257 6 7 8 9 10 6 N 0.000000 7 N 2.261480 0.000000 8 N 4.466452 6.425926 0.000000 9 N 9.122197 11.216439 7.624799 0.000000 10 C 1.319991 1.359455 5.751902 9.905948 0.000000 11 C 2.203578 1.321110 5.646371 11.277434 2.087846 12 C 2.437070 3.601766 3.345031 9.963191 3.473958 13 C 3.301801 4.374635 2.956482 9.969724 4.273094 14 C 4.629214 5.867740 2.474664 10.037597 5.725460 15 C 5.747641 6.877263 3.182644 10.375715 6.759846 16 C 4.751718 6.433632 1.302750 8.885378 6.010614 17 C 6.074811 8.066602 2.305096 7.760381 7.393003 18 C 5.271977 7.377836 1.379615 6.862366 6.578238 19 C 8.199088 10.349908 6.482534 1.159768 9.068195 20 C 5.635895 7.863861 2.463306 5.387727 6.864760 21 C 6.519908 8.772253 3.726312 4.831191 7.710873 22 C 7.227726 9.483007 4.871062 3.508585 8.312021 23 C 7.153309 9.366388 5.079813 2.595341 8.142223 24 C 6.354622 8.518172 4.247546 3.509670 7.340991 25 C 5.544931 7.727871 2.868408 4.832459 6.661859 26 C 3.998992 4.278394 4.421758 11.311803 4.595071 27 C 4.340815 4.331693 5.189297 11.487181 4.671157 28 C 5.404094 4.864119 6.540405 12.802172 5.484876 29 C 6.097730 5.325719 7.210086 13.886169 6.163857 30 C 5.860295 5.278546 6.682658 13.750644 6.106147 31 C 4.879339 4.773926 5.351735 12.528595 5.370704 32 H 2.099121 2.151187 6.384534 9.622455 1.080775 33 H 3.231717 2.148357 6.122088 12.215147 3.147470 34 H 3.256695 5.001853 1.931998 8.131528 4.376264 35 H 5.106104 6.103835 3.316638 10.931516 6.142408 36 H 6.945854 8.964363 3.347751 7.718101 8.253211 37 H 6.884433 9.092537 4.065617 5.634844 8.101315 38 H 8.045844 10.285381 5.828047 3.490567 9.100214 39 H 6.617045 8.665763 4.887772 3.492505 7.480530 40 H 5.158133 7.225070 2.525039 5.646160 6.245335 41 H 4.132010 4.406097 4.939852 10.686847 4.474903 42 H 7.034181 6.033087 8.284855 14.888914 6.972337 43 H 6.658978 5.957954 7.441012 14.659674 6.880192 44 H 3.261394 3.970569 4.038028 10.876922 4.124682 45 H 2.518845 4.195187 2.735936 9.114956 3.753242 46 H 5.642776 6.904637 3.002819 9.652453 6.638893 47 H 6.654689 7.874672 3.486381 10.575365 7.730489 48 H 6.076312 6.861589 4.185283 11.332476 6.940090 11 12 13 14 15 11 C 0.000000 12 C 2.523178 0.000000 13 C 3.344168 1.553557 0.000000 14 C 4.760900 2.549543 1.563912 0.000000 15 C 5.838118 3.921347 2.560057 1.535498 0.000000 16 C 5.441881 2.967645 2.521286 1.506447 2.487571 17 C 7.219022 4.774013 4.810494 3.917172 4.684520 18 C 6.664585 4.354450 4.256890 3.669105 4.360159 19 C 10.323276 8.892368 8.890971 8.910274 9.277670 20 C 7.366914 5.317993 5.262138 4.931709 5.495540 21 C 8.335802 6.337858 6.492737 6.137835 6.787539 22 C 9.205848 7.409721 7.555053 7.334385 7.902885 23 C 9.208515 7.603615 7.589286 7.528758 7.942994 24 C 8.340701 6.779665 6.571168 6.589630 6.879481 25 C 7.377070 5.594154 5.323337 5.230149 5.568420 26 C 3.218142 2.512315 1.526219 2.538033 3.003884 27 C 3.601290 3.567239 2.532930 3.629213 3.682578 28 C 4.234603 4.702088 3.806351 4.779081 4.685758 29 C 4.540908 5.063811 4.350784 5.133752 5.127252 30 C 4.237501 4.383139 3.849027 4.427664 4.660244 31 C 3.580532 3.107860 2.563030 3.125062 3.626120 32 H 3.131364 4.460433 5.201311 6.634669 7.614304 33 H 1.080489 2.855976 3.535459 4.813850 5.836696 34 H 4.362877 2.652004 1.924601 2.492048 3.080582 35 H 4.876452 2.750976 2.166607 1.092192 2.154732 36 H 8.143287 5.732068 5.869519 4.953890 5.684479 37 H 8.574634 6.486670 6.781489 6.303549 7.067511 38 H 10.033878 8.262127 8.511504 8.263941 8.883489 39 H 8.593562 7.243124 6.916107 7.065044 7.216646 40 H 6.843863 5.128278 4.620088 4.608408 4.789538 41 H 3.904010 3.806659 2.724828 3.871096 3.833252 42 H 5.364510 6.108350 5.433627 6.185504 6.095305 43 H 4.894593 5.066199 4.698270 5.102155 5.373417 44 H 2.736743 1.090445 2.190114 2.809470 4.228106 45 H 3.309681 1.090351 2.180519 2.760674 4.197382 46 H 6.018548 4.219228 2.780608 2.169147 1.091996 47 H 6.795576 4.715916 3.511003 2.171869 1.092390 48 H 5.800506 4.242654 2.824624 2.173893 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226561 1.365981 0.000000 19 C 7.735248 6.613962 5.702603 0.000000 20 C 3.596537 2.537573 1.474727 4.227960 0.000000 21 C 4.717032 3.034942 2.503588 3.719745 1.400147 22 C 5.972991 4.411758 3.775529 2.453610 2.420854 23 C 6.316621 5.202941 4.267038 1.435573 2.792387 24 C 5.538281 4.939217 3.764742 2.454080 2.420868 25 C 4.155603 3.756555 2.486798 3.720513 1.399748 26 C 3.866592 6.243114 5.749408 10.262106 6.751070 27 C 4.882506 7.241743 6.556764 10.503208 7.366738 28 C 6.138229 8.535475 7.910789 11.839460 8.748334 29 C 6.585604 8.991067 8.552191 12.883948 9.541001 30 C 5.873829 8.213049 7.955439 12.697011 9.080731 31 C 4.527311 6.847162 6.598097 11.453647 7.747805 32 H 6.805598 8.009895 7.106918 8.879919 7.184281 33 H 5.698555 7.610780 7.192373 11.230002 8.046795 34 H 2.457910 4.200339 3.180487 7.074472 3.776229 35 H 2.119996 4.266790 4.328949 9.790768 5.699086 36 H 3.489968 1.079756 2.208531 6.611136 2.939744 37 H 4.822941 2.753674 2.729104 4.584931 2.160945 38 H 6.859854 5.077540 4.648871 2.674892 3.403770 39 H 6.179783 5.875646 4.633416 2.675692 3.403895 40 H 3.777960 4.022747 2.686212 4.594103 2.150702 41 H 4.904608 7.144989 6.285872 9.745960 6.908853 42 H 7.650875 10.058921 9.630098 13.902808 10.612986 43 H 6.517127 8.771389 8.654337 13.588059 9.854665 44 H 3.357914 5.096762 4.952199 9.789582 6.060294 45 H 2.577428 3.928498 3.507223 8.031099 4.422296 46 H 2.771966 4.807213 4.203573 8.591488 5.103930 47 H 2.697616 4.501531 4.416719 9.467664 5.611345 48 H 3.440327 5.716799 5.412982 10.250646 6.539071 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407678 1.399590 0.000000 24 C 2.788827 2.426257 1.399041 0.000000 25 C 2.414124 2.788961 2.407747 1.386146 0.000000 26 C 8.007099 9.044183 9.000754 7.907576 6.704913 27 C 8.681318 9.584238 9.341826 8.136230 7.060395 28 C 10.064526 10.967648 10.702628 9.476983 8.425442 29 C 10.819607 11.822404 11.684353 10.514259 9.381263 30 C 10.294092 11.397325 11.421790 10.345794 9.123331 31 C 8.937368 10.064941 10.149392 9.123898 7.869136 32 H 7.940795 8.373545 8.098621 7.351063 6.863695 33 H 9.044914 10.002208 10.062906 9.176698 8.129939 34 H 5.095016 5.981137 5.820953 4.711691 3.530109 35 H 6.793340 8.061558 8.386166 7.534949 6.162569 36 H 2.942442 4.261702 5.272127 5.280892 4.280838 37 H 1.084436 2.133517 3.385773 3.873021 3.401681 38 H 2.147072 1.083880 2.157192 3.407932 3.872813 39 H 3.872803 3.408048 2.156648 1.083984 2.147734 40 H 3.395359 3.872510 3.390963 2.142649 1.083565 41 H 8.242160 9.030166 8.655798 7.397471 6.423441 42 H 11.897664 12.889347 12.723358 11.533658 10.422541 43 H 11.020918 12.176318 12.284224 11.254653 9.999479 44 H 6.997641 8.150108 8.470750 7.718476 6.494146 45 H 5.340717 6.428817 6.725120 6.024479 4.851103 46 H 6.462696 7.449690 7.320042 6.160097 4.928705 47 H 6.816795 7.974043 8.116730 7.143918 5.827756 48 H 7.844627 8.946774 8.938864 7.825362 6.543233 26 27 28 29 30 26 C 0.000000 27 C 1.393698 0.000000 28 C 2.405821 1.385356 0.000000 29 C 2.824978 2.428804 1.385006 0.000000 30 C 2.442920 2.786006 2.380957 1.390395 0.000000 31 C 1.394836 2.378977 2.720671 2.393950 1.384264 32 H 5.566401 5.501387 6.282409 7.050982 7.102850 33 H 3.044557 3.531159 3.906151 3.893043 3.446346 34 H 3.196981 3.608814 4.993254 5.876858 5.635202 35 H 2.757802 4.039476 4.998047 5.054827 4.098707 36 H 7.296692 8.316879 9.605545 10.030693 9.208151 37 H 8.304990 9.119842 10.488551 11.129156 10.479331 38 H 10.015465 10.600292 11.984537 12.809116 12.338317 39 H 8.135192 8.179538 9.467420 10.597587 10.570671 40 H 5.900435 6.141176 7.484586 8.489414 8.322528 41 H 2.145850 1.081635 2.146146 3.402931 3.867535 42 H 3.907951 3.404628 2.147431 1.083161 2.162391 43 H 3.409989 3.868915 3.377562 2.162377 1.083406 44 H 2.750641 3.990250 4.925446 4.984364 4.056150 45 H 3.461279 4.469479 5.690298 6.121144 5.430088 46 H 3.332170 3.678255 4.771171 5.476974 5.249298 47 H 4.010709 4.743285 5.667565 5.991256 5.427252 48 H 2.669103 3.205854 3.957324 4.272259 3.877527 31 32 33 34 35 31 C 0.000000 32 H 6.408484 0.000000 33 H 2.985909 4.162205 0.000000 34 H 4.435170 5.012001 4.928418 0.000000 35 H 2.823101 7.125822 4.723154 3.494275 0.000000 36 H 7.844672 8.822802 8.540451 5.240317 5.211936 37 H 9.100589 8.398233 9.217910 5.625366 6.805929 38 H 10.991369 9.119323 10.834721 7.001798 8.928504 39 H 9.425075 7.399804 9.455433 4.997796 8.072676 40 H 7.126230 6.512325 7.556181 2.755355 5.623749 41 H 3.366924 5.160226 4.110787 3.168563 4.522059 42 H 3.386797 7.810729 4.655144 6.930167 6.062242 43 H 2.135486 7.895879 3.966626 6.556824 4.571324 44 H 2.819410 5.160295 2.701241 3.632088 2.565028 45 H 4.112961 4.601901 3.798886 2.537783 3.069185 46 H 4.259444 7.385712 6.174226 2.652021 3.061318 47 H 4.434057 8.584084 6.759069 3.894311 2.513425 48 H 3.078294 7.835088 5.639312 3.746607 2.474075 36 37 38 39 40 36 H 0.000000 37 H 2.336549 0.000000 38 H 4.726981 2.457853 0.000000 39 H 6.291336 4.956960 4.302721 0.000000 40 H 4.746941 4.297687 4.956370 2.472533 0.000000 41 H 8.220715 8.792229 10.068524 7.338264 5.459511 42 H 11.094650 12.212237 13.880540 11.576288 9.511020 43 H 9.717363 11.122376 13.085491 11.531999 9.240293 44 H 5.986981 7.000630 8.946461 8.243197 6.076071 45 H 4.834142 5.445639 7.240958 6.599386 4.560337 46 H 5.818165 6.900279 8.476830 6.381301 4.041059 47 H 5.393590 7.007553 8.908172 7.554885 5.156701 48 H 6.714648 8.126212 9.937426 8.086599 5.700689 41 42 43 44 45 41 H 0.000000 42 H 4.287762 0.000000 43 H 4.950526 2.518997 0.000000 44 H 4.472852 5.981244 4.536056 0.000000 45 H 4.538768 7.176281 6.086212 1.772207 0.000000 46 H 3.517696 6.437062 6.083906 4.761993 4.409434 47 H 4.911952 6.910971 6.007949 4.909305 4.851785 48 H 3.563594 5.173694 4.576016 4.425084 4.755303 46 47 48 46 H 0.000000 47 H 1.776102 0.000000 48 H 1.774409 1.771322 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320378 0.0729800 0.0655378 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5146012347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4721467323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000157 -0.000009 0.000059 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3670 3471. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3670 3471. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 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 0.000005022 0.000000514 -0.000000483 2 9 -0.000002395 0.000003159 0.000004009 3 9 -0.000011895 0.000003253 0.000004627 4 8 -0.000008062 0.000007744 -0.000005304 5 7 0.000006247 -0.000005489 0.000003140 6 7 -0.000001104 0.000005380 0.000001296 7 7 -0.000004460 -0.000011039 0.000008265 8 7 -0.000004905 0.000000131 0.000001415 9 7 -0.000007110 0.000005890 -0.000009110 10 6 0.000007636 -0.000000132 -0.000002855 11 6 0.000001111 0.000010874 -0.000002745 12 6 0.000002423 0.000007452 0.000001062 13 6 0.000007049 -0.000007168 -0.000003380 14 6 -0.000001395 -0.000005189 0.000010167 15 6 0.000005351 -0.000002037 0.000001642 16 6 -0.000002297 0.000004156 -0.000004231 17 6 0.000007695 -0.000002122 0.000002344 18 6 -0.000001137 -0.000000185 0.000002181 19 6 0.000005385 -0.000016591 0.000007686 20 6 0.000002641 -0.000004058 -0.000002977 21 6 0.000007496 -0.000002218 0.000001295 22 6 -0.000002598 0.000001437 -0.000005867 23 6 0.000004468 0.000001098 -0.000004599 24 6 -0.000001421 0.000001991 0.000002482 25 6 -0.000008281 -0.000000504 0.000004025 26 6 0.000003520 -0.000002908 0.000006573 27 6 0.000003687 0.000000619 0.000000147 28 6 0.000008800 -0.000002061 -0.000010338 29 6 0.000002208 -0.000000118 0.000005055 30 6 -0.000001129 0.000002470 -0.000002096 31 6 -0.000005212 0.000003223 -0.000003173 32 1 0.000003286 -0.000003923 -0.000000720 33 1 -0.000002771 -0.000002741 -0.000002676 34 1 -0.000001100 -0.000002043 0.000000446 35 1 -0.000000288 0.000001445 0.000000256 36 1 -0.000002967 0.000001724 0.000000146 37 1 -0.000002877 0.000001151 0.000001294 38 1 0.000000310 -0.000001405 -0.000001240 39 1 -0.000002599 -0.000001762 -0.000001717 40 1 -0.000000810 0.000000031 -0.000003696 41 1 -0.000001857 0.000000808 -0.000003183 42 1 -0.000000887 0.000001119 0.000000184 43 1 0.000000905 0.000001581 -0.000000147 44 1 0.000003211 0.000001991 -0.000003256 45 1 0.000003993 -0.000000257 0.000004045 46 1 -0.000006310 0.000002583 -0.000000108 47 1 -0.000004806 -0.000001490 0.000000567 48 1 -0.000001772 0.000003617 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016591 RMS 0.000004429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012741 RMS 0.000002845 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -2.11D-09 DEPred=-7.54D-09 R= 2.80D-01 Trust test= 2.80D-01 RLast= 9.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00104 0.00209 0.00312 0.00411 Eigenvalues --- 0.00576 0.00712 0.00746 0.00970 0.01195 Eigenvalues --- 0.01463 0.01572 0.01746 0.01757 0.01853 Eigenvalues --- 0.01892 0.01909 0.02001 0.02029 0.02061 Eigenvalues --- 0.02109 0.02171 0.02178 0.02204 0.02224 Eigenvalues --- 0.02251 0.02362 0.02435 0.02461 0.02558 Eigenvalues --- 0.02916 0.03189 0.03223 0.03581 0.03878 Eigenvalues --- 0.04267 0.04482 0.04509 0.04882 0.05101 Eigenvalues --- 0.05354 0.05552 0.05732 0.06085 0.06586 Eigenvalues --- 0.07520 0.07687 0.08484 0.08648 0.09707 Eigenvalues --- 0.11167 0.11698 0.12262 0.12776 0.13651 Eigenvalues --- 0.13795 0.13939 0.14151 0.14410 0.15041 Eigenvalues --- 0.15591 0.15749 0.15849 0.15888 0.16074 Eigenvalues --- 0.16392 0.16856 0.17012 0.17945 0.18779 Eigenvalues --- 0.19438 0.19668 0.21164 0.21687 0.21861 Eigenvalues --- 0.22096 0.22240 0.22390 0.22708 0.23238 Eigenvalues --- 0.23938 0.24229 0.24707 0.25601 0.26821 Eigenvalues --- 0.27027 0.27929 0.28428 0.29529 0.30492 Eigenvalues --- 0.30724 0.31628 0.31840 0.33131 0.33942 Eigenvalues --- 0.34249 0.34325 0.34398 0.34528 0.35049 Eigenvalues --- 0.35229 0.35326 0.35519 0.35553 0.35610 Eigenvalues --- 0.35683 0.35762 0.36085 0.36396 0.36729 Eigenvalues --- 0.36764 0.37131 0.37295 0.38029 0.38953 Eigenvalues --- 0.39873 0.41109 0.41915 0.42140 0.43449 Eigenvalues --- 0.44299 0.44556 0.45083 0.45616 0.46136 Eigenvalues --- 0.46958 0.47618 0.48226 0.48761 0.49736 Eigenvalues --- 0.50196 0.50333 0.51488 0.52885 0.56914 Eigenvalues --- 0.60051 0.63779 1.10767 Eigenvalue 1 is 9.61D-06 Eigenvector: D76 D75 D74 D73 D63 1 -0.27421 -0.27196 -0.26314 -0.26090 0.19798 D60 D62 D65 D61 D54 1 0.17920 0.17572 0.16435 0.15601 0.15543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-3.82380669D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03010 0.02629 0.80530 0.10537 0.03293 Iteration 1 RMS(Cart)= 0.00014900 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 3.27612 0.00000 -0.00001 -0.00001 -0.00002 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00001 0.00000 0.00001 2.56046 R4 2.54052 -0.00001 -0.00003 0.00000 -0.00003 2.54048 R5 2.65318 -0.00001 -0.00003 0.00000 -0.00003 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 -0.00001 0.00000 -0.00001 2.55542 R8 2.54071 0.00000 0.00001 0.00000 0.00001 2.54072 R9 2.73487 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49654 0.00000 -0.00001 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19164 -0.00001 -0.00001 -0.00001 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93580 0.00001 0.00004 0.00000 0.00004 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95536 0.00001 0.00002 0.00000 0.00002 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90167 0.00000 0.00001 0.00000 0.00001 2.90168 R24 2.84677 0.00000 -0.00003 0.00000 -0.00003 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06357 0.00000 -0.00001 0.00000 -0.00002 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58133 -0.00001 -0.00001 0.00000 -0.00001 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78683 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64514 -0.00001 -0.00002 0.00000 -0.00002 2.64512 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00002 2.61840 R36 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63371 0.00001 0.00001 0.00000 0.00001 2.63372 R44 2.63586 0.00001 0.00002 0.00000 0.00002 2.63588 R45 2.61794 0.00000 0.00001 0.00000 0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61728 0.00000 -0.00001 0.00000 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11193 0.00000 0.00002 0.00000 0.00002 2.11195 A5 2.25654 -0.00001 -0.00003 0.00000 -0.00003 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78560 0.00001 0.00002 0.00000 0.00003 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00930 0.00000 -0.00001 0.00000 -0.00002 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15121 0.00000 0.00001 0.00000 0.00002 2.15123 A12 1.92900 -0.00001 -0.00002 0.00000 -0.00002 1.92898 A13 2.14435 0.00000 -0.00002 0.00000 -0.00003 2.14433 A14 2.20980 0.00001 0.00004 0.00000 0.00005 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00001 1.95459 A16 1.90154 0.00000 -0.00002 0.00000 -0.00002 1.90152 A17 1.85948 0.00000 -0.00001 0.00000 -0.00001 1.85947 A18 1.93093 0.00000 -0.00003 0.00000 -0.00002 1.93091 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91784 A20 1.89734 0.00000 0.00004 0.00000 0.00004 1.89739 A21 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A22 1.92942 0.00000 -0.00001 0.00000 -0.00001 1.92941 A23 1.86922 0.00000 0.00001 0.00000 0.00001 1.86923 A24 1.91523 0.00000 0.00002 0.00000 0.00002 1.91525 A25 1.90798 0.00000 -0.00004 0.00000 -0.00004 1.90794 A26 1.92739 0.00000 0.00001 0.00000 0.00001 1.92740 A27 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A28 1.92667 0.00001 0.00004 0.00000 0.00003 1.92671 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00001 1.88489 A30 1.91494 0.00000 -0.00001 0.00000 -0.00001 1.91493 A31 1.90248 0.00000 -0.00001 0.00000 -0.00001 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00001 0.00000 0.00001 1.92242 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92867 0.00000 -0.00002 0.00000 -0.00002 1.92865 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89887 A37 1.89636 0.00000 0.00001 0.00000 0.00001 1.89638 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98468 A40 2.14568 -0.00001 -0.00001 0.00000 -0.00001 2.14566 A41 2.15275 0.00001 0.00001 0.00000 0.00001 2.15276 A42 1.92598 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11011 0.00000 -0.00003 -0.00001 -0.00003 2.11007 A44 2.24687 0.00000 0.00003 0.00000 0.00004 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00001 2.08172 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08812 0.00000 0.00001 0.00000 0.00001 2.08813 A55 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A58 2.09322 0.00000 0.00002 0.00000 0.00002 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-0.00004 3.13189 D122 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00866 0.00000 -0.00003 0.00000 -0.00003 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000721 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-5.197162D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992560 7.929293 6.676442 2 9 0 -2.010216 10.812035 2.836332 3 9 0 2.406629 9.472992 -0.004662 4 8 0 1.072769 8.393412 4.466317 5 7 0 1.119677 11.166068 5.085619 6 7 0 2.149007 10.902461 5.922059 7 7 0 2.709415 12.540087 4.466605 8 7 0 -0.511090 7.358961 6.486014 9 7 0 3.787747 4.282248 11.980688 10 6 0 3.073314 11.750940 5.512036 11 6 0 1.474216 12.137632 4.226537 12 6 0 -0.104100 10.395690 5.143556 13 6 0 -0.064836 9.168876 4.191197 14 6 0 -1.365201 8.318851 4.371065 15 6 0 -1.373262 7.103144 3.433108 16 6 0 -1.498673 7.859559 5.799549 17 6 0 -2.208910 7.238211 8.040457 18 6 0 -0.890673 7.009095 7.765408 19 6 0 2.996802 4.745309 11.270038 20 6 0 0.109858 6.431286 8.681855 21 6 0 -0.108042 6.401627 10.064625 22 6 0 0.832823 5.846558 10.917006 23 6 0 2.017081 5.317927 10.390757 24 6 0 2.250650 5.350198 9.011735 25 6 0 1.300418 5.904098 8.168139 26 6 0 0.060055 9.652956 2.749176 27 6 0 1.185054 9.327084 1.993799 28 6 0 1.309016 9.802136 0.698352 29 6 0 0.347650 10.602798 0.104258 30 6 0 -0.780353 10.934201 0.846539 31 6 0 -0.902601 10.458325 2.140676 32 1 0 4.042158 11.806881 5.987732 33 1 0 0.810148 12.515912 3.462743 34 1 0 0.910097 7.951518 5.318854 35 1 0 -2.220223 8.956024 4.134781 36 1 0 -2.757168 7.025118 8.945931 37 1 0 -1.010823 6.829960 10.485971 38 1 0 0.658635 5.829019 11.986653 39 1 0 3.169307 4.941127 8.607078 40 1 0 1.475259 5.925634 7.098985 41 1 0 1.959324 8.707866 2.426235 42 1 0 0.479454 10.957061 -0.910811 43 1 0 -1.564429 11.557448 0.433556 44 1 0 -0.944010 11.046228 4.897743 45 1 0 -0.211452 10.060715 6.175614 46 1 0 -0.493079 6.482677 3.614036 47 1 0 -2.269031 6.500637 3.600181 48 1 0 -1.365193 7.425124 2.389393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901188 0.000000 3 F 8.727622 5.419668 0.000000 4 O 4.650480 4.243982 4.788979 0.000000 5 N 5.469729 3.870512 5.516675 2.841366 0.000000 6 N 5.987030 5.179673 6.102111 3.093994 1.352272 7 N 7.658677 5.283831 5.430560 4.457973 2.190519 8 N 2.553280 5.243212 7.423684 2.767287 4.372021 9 N 9.349253 12.644118 13.133922 8.985463 10.101859 10 C 7.263309 5.820928 6.005619 4.045825 2.083411 11 C 6.607893 3.978837 5.086526 3.773306 1.344491 12 C 4.095859 3.021573 5.801662 2.419255 1.447228 13 C 4.035415 2.884464 4.879124 1.403988 2.488341 14 C 2.848651 2.997902 5.891157 2.440970 3.846018 15 C 3.718045 3.810213 5.632230 2.952182 5.045085 16 C 1.733638 4.214195 7.179374 2.945305 4.277670 17 C 1.718208 6.316218 9.540512 4.987824 5.936213 18 C 2.539792 6.325466 8.793007 4.081108 5.338839 19 C 8.192151 11.532683 12.240022 7.956204 9.110257 20 C 3.986315 7.606300 9.485921 4.748463 6.030821 21 C 4.704678 8.678605 10.823465 6.058266 6.999835 22 C 6.078958 9.901319 11.615107 6.939412 7.898389 23 C 6.761056 10.172201 11.201832 6.741612 7.946734 24 C 6.292581 9.280207 9.915502 5.595479 7.107590 25 C 4.975563 7.967201 8.986399 4.466765 6.101059 26 C 5.264304 2.374254 3.622488 2.358095 2.978468 27 C 6.429107 3.622801 2.346781 2.645315 3.597983 28 C 7.599254 4.075310 1.344366 4.029624 4.598290 29 C 7.842081 3.614905 2.351110 4.943151 5.072204 30 C 6.921784 2.342384 3.607843 4.795045 4.651202 31 C 5.597956 1.354939 4.065016 3.684367 3.641868 32 H 8.062089 6.895815 6.635569 4.773233 3.124955 33 H 6.769455 3.354107 4.881701 4.251016 2.133451 34 H 4.132103 4.782646 5.735356 0.973936 3.229807 35 H 2.847933 2.274829 6.229767 3.357118 4.116226 36 H 2.454287 7.226748 10.619322 6.050421 6.861444 37 H 4.432643 8.681744 11.345394 6.559114 7.246010 38 H 6.777959 10.755538 12.654077 7.956324 8.736185 39 H 7.115132 9.726074 9.761226 5.784431 7.439862 40 H 4.914733 7.361770 7.994560 3.630822 5.625143 41 H 6.572031 4.511424 2.587423 2.246507 3.717538 42 H 8.876298 4.501174 2.595683 5.986470 6.034131 43 H 7.360482 2.554936 4.506251 5.764469 5.385099 44 H 4.132265 2.332607 6.142917 3.360203 2.075684 45 H 3.539542 3.866631 6.737623 2.711240 2.044945 46 H 4.209327 4.652941 5.517722 2.613268 5.167271 47 H 3.468131 4.386184 6.609961 3.937056 5.954504 48 H 4.613166 3.476633 4.914458 3.345871 5.238213 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466603 6.426019 0.000000 9 N 9.122482 11.216780 7.624802 0.000000 10 C 1.319992 1.359449 5.752048 9.906323 0.000000 11 C 2.203584 1.321105 5.646448 11.277692 2.087858 12 C 2.437082 3.601745 3.345079 9.963283 3.473966 13 C 3.301863 4.374629 2.956539 9.969840 4.273132 14 C 4.629285 5.867747 2.474653 10.037599 5.725510 15 C 5.747700 6.877261 3.182612 10.375673 6.759880 16 C 4.751824 6.433668 1.302749 8.885374 6.010705 17 C 6.075012 8.066736 2.305096 7.760350 7.393208 18 C 5.272180 7.377981 1.379615 6.862353 6.578447 19 C 8.199400 10.350259 6.482543 1.159760 9.068589 20 C 5.636134 7.864062 2.463305 5.387720 6.865023 21 C 6.520171 8.772490 3.726311 4.831173 7.711177 22 C 7.228001 9.483280 4.871052 3.508570 8.312354 23 C 7.153579 9.366670 5.079812 2.595336 8.142555 24 C 6.354845 8.518402 4.247541 3.509681 7.341265 25 C 5.545142 7.728064 2.868402 4.832467 6.662102 26 C 3.999020 4.278340 4.421830 11.311985 4.595069 27 C 4.340765 4.331493 5.189451 11.487486 4.671038 28 C 5.404018 4.863869 6.540560 12.802515 5.484718 29 C 6.097662 5.325514 7.210182 13.886440 6.163727 30 C 5.860295 5.278469 6.682703 13.750829 6.106118 31 C 4.879387 4.773923 5.351757 12.528732 5.370738 32 H 2.099122 2.151191 6.384696 9.622908 1.080775 33 H 3.231718 2.148381 6.122089 12.215347 3.147492 34 H 3.256811 5.001883 1.932139 8.131694 4.376349 35 H 5.106187 6.103846 3.316632 10.931521 6.142468 36 H 6.946088 8.964529 3.347762 7.718095 8.253457 37 H 6.884699 9.092771 4.065615 5.634828 8.101620 38 H 8.046138 10.285682 5.828036 3.490541 9.100577 39 H 6.617238 8.665980 4.887755 3.492539 7.480779 40 H 5.158284 7.225203 2.525023 5.646179 6.245509 41 H 4.131949 4.405867 4.940070 10.687226 4.474756 42 H 7.034095 6.032852 8.284958 14.889214 6.972181 43 H 6.658999 5.957920 7.441039 14.659829 6.880193 44 H 3.261387 3.970518 4.038064 10.876997 4.124666 45 H 2.518847 4.195171 2.735983 9.114996 3.753250 46 H 5.642878 6.904712 3.002742 9.652369 6.638987 47 H 6.654789 7.874679 3.486418 10.575381 7.730557 48 H 6.076281 6.861493 4.185233 11.332405 6.940024 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344166 1.553578 0.000000 14 C 4.760911 2.549585 1.563920 0.000000 15 C 5.838127 3.921386 2.560063 1.535503 0.000000 16 C 5.441907 2.967680 2.521308 1.506429 2.487555 17 C 7.219123 4.774090 4.810543 3.917150 4.684465 18 C 6.664698 4.354518 4.256953 3.669088 4.360110 19 C 10.323547 8.892479 8.891095 8.910281 9.277624 20 C 7.367069 5.318067 5.262217 4.931694 5.495487 21 C 8.335980 6.337939 6.492819 6.137819 6.787483 22 C 9.206051 7.409801 7.555137 7.334363 7.902819 23 C 9.208729 7.603697 7.589383 7.528750 7.942941 24 C 8.340877 6.779723 6.571253 6.589621 6.879436 25 C 7.377220 5.594208 5.323416 5.230136 5.568374 26 C 3.218083 2.512301 1.526223 2.538054 3.003948 27 C 3.601099 3.567185 2.532945 3.629287 3.682730 28 C 4.234374 4.702025 3.806370 4.779162 4.685943 29 C 4.540711 5.063743 4.350787 5.133801 5.127412 30 C 4.237419 4.383112 3.849035 4.427684 4.660351 31 C 3.580524 3.107864 2.563038 3.125058 3.626175 32 H 3.131378 4.460442 5.201347 6.634720 7.614330 33 H 1.080493 2.855927 3.535377 4.813784 5.836626 34 H 4.362905 2.652038 1.924595 2.492032 3.080504 35 H 4.876467 2.751044 2.166606 1.092191 2.154727 36 H 8.143408 5.732154 5.869570 4.953859 5.684409 37 H 8.574807 6.486754 6.781563 6.303527 7.067451 38 H 10.034101 8.262217 8.511592 8.263919 8.883419 39 H 8.593727 7.243164 6.916180 7.065026 7.216593 40 H 6.843967 5.128302 4.620145 4.608389 4.789494 41 H 3.903808 3.806613 2.724857 3.871197 3.833413 42 H 5.364294 6.108276 5.433631 6.185557 6.095479 43 H 4.894557 5.066197 4.698289 5.102174 5.373517 44 H 2.736695 1.090446 2.190115 2.809516 4.228158 45 H 3.309677 1.090356 2.180546 2.760729 4.197423 46 H 6.018631 4.219290 2.780678 2.169153 1.091987 47 H 6.795582 4.715970 3.511022 2.171882 1.092396 48 H 5.800438 4.242645 2.824553 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226557 1.365978 0.000000 19 C 7.735251 6.613939 5.702597 0.000000 20 C 3.596530 2.537558 1.474720 4.227961 0.000000 21 C 4.717022 3.034926 2.503583 3.719740 1.400148 22 C 5.972974 4.411731 3.775513 2.453607 2.420844 23 C 6.316615 5.202923 4.267030 1.435576 2.792386 24 C 5.538273 4.939195 3.764728 2.454091 2.420860 25 C 4.155593 3.756533 2.486782 3.720523 1.399737 26 C 3.866611 6.243144 5.749475 10.262289 6.751171 27 C 4.882597 7.241854 6.556919 10.503509 7.366938 28 C 6.138317 8.535574 7.910941 11.839792 8.748538 29 C 6.585636 8.991090 8.552272 12.884208 9.541133 30 C 5.873815 8.213012 7.955462 12.697189 9.080798 31 C 4.527277 6.847116 6.598102 11.453783 7.747847 32 H 6.805702 8.010136 7.107159 8.880391 7.184588 33 H 5.698503 7.610802 7.192409 11.230209 8.046875 34 H 2.457987 4.200493 3.180654 7.074653 3.776409 35 H 2.119981 4.266769 4.328937 9.790780 5.699075 36 H 3.489961 1.079759 2.208551 6.611140 2.939764 37 H 4.822927 2.753655 2.729100 4.584931 2.160949 38 H 6.859835 5.077509 4.648854 2.674881 3.403759 39 H 6.179766 5.875616 4.633393 2.675716 3.403879 40 H 3.777946 4.022726 2.686194 4.594121 2.150693 41 H 4.904754 7.145176 6.286101 9.746336 6.909132 42 H 7.650911 10.058944 9.630185 13.903093 10.613127 43 H 6.517099 8.771323 8.654335 13.588209 9.854705 44 H 3.357941 5.096824 4.952251 9.789674 6.060349 45 H 2.577490 3.928614 3.507303 8.031164 4.422356 46 H 2.771911 4.807090 4.203461 8.591396 5.103818 47 H 2.697654 4.501520 4.416731 9.467675 5.611357 48 H 3.440307 5.716758 5.412928 10.250574 6.539003 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788818 2.426245 1.399034 0.000000 25 C 2.414115 2.788947 2.407745 1.386147 0.000000 26 C 8.007196 9.044295 9.000899 7.907723 6.705042 27 C 8.681511 9.584454 9.342083 8.136495 7.060638 28 C 10.064720 10.967873 10.702906 9.477276 8.425704 29 C 10.819723 11.822552 11.684559 10.514483 9.381456 30 C 10.294141 11.397401 11.421921 10.345941 9.123451 31 C 8.937399 10.064992 10.149487 9.124002 7.869217 32 H 7.941158 8.373949 8.099018 7.351385 6.863976 33 H 9.045021 10.002341 10.063054 9.176809 8.130018 34 H 5.095205 5.981316 5.821119 4.711828 3.530255 35 H 6.793328 8.061541 8.386164 7.534943 6.162559 36 H 2.942462 4.261710 5.272142 5.280902 4.280847 37 H 1.084442 2.133518 3.385782 3.873019 3.401676 38 H 2.147060 1.083879 2.157192 3.407920 3.872799 39 H 3.872792 3.408039 2.156643 1.083982 2.147726 40 H 3.395354 3.872501 3.390965 2.142655 1.083570 41 H 8.242435 9.030464 8.656133 7.397811 6.423763 42 H 11.897787 12.889506 12.723583 11.533905 10.422751 43 H 11.020937 12.176363 12.284327 11.254774 9.999574 44 H 6.997702 8.150167 8.470815 7.718519 6.494185 45 H 5.340789 6.428875 6.725164 6.024492 4.851120 46 H 6.462579 7.449566 7.319939 6.160010 4.928614 47 H 6.816796 7.974035 8.116741 7.143944 5.827783 48 H 7.844563 8.946694 8.938786 7.825283 6.543157 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405834 1.385361 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442929 2.786010 2.380965 1.390396 0.000000 31 C 1.394847 2.378987 2.720685 2.393949 1.384266 32 H 5.566398 5.501267 6.282246 7.050849 7.102820 33 H 3.044393 3.530860 3.905803 3.892727 3.446161 34 H 3.196984 3.608846 4.993291 5.876873 5.635212 35 H 2.757768 4.039479 4.998047 5.054794 4.098651 36 H 7.296716 8.316989 9.605636 10.030697 9.208088 37 H 8.305063 9.120005 10.488706 11.129228 10.479339 38 H 10.015577 10.600505 11.984757 12.809254 12.338384 39 H 8.135342 8.179813 9.467737 10.597840 10.570843 40 H 5.900557 6.141417 7.484852 8.489615 8.322656 41 H 2.145858 1.081632 2.146138 3.402916 3.867537 42 H 3.907952 3.404623 2.147424 1.083162 2.162387 43 H 3.410005 3.868919 3.377562 2.162369 1.083405 44 H 2.750581 3.990145 4.925320 4.984227 4.056056 45 H 3.461280 4.469453 5.690262 6.121095 5.430070 46 H 3.332358 3.678579 4.771537 5.477294 5.249536 47 H 4.010732 4.743413 5.667709 5.991345 5.427264 48 H 2.669085 3.205886 3.957423 4.272386 3.877635 31 32 33 34 35 31 C 0.000000 32 H 6.408517 0.000000 33 H 2.985805 4.162234 0.000000 34 H 4.435174 5.012089 4.928370 0.000000 35 H 2.823029 7.125885 4.723090 3.494276 0.000000 36 H 7.844606 8.823097 8.540487 5.240491 5.211898 37 H 9.100588 8.398602 9.218010 5.625560 6.805910 38 H 10.991415 9.119766 10.834876 7.001985 8.928488 39 H 9.425193 7.400096 9.455537 4.997890 8.072662 40 H 7.126313 6.512521 7.556216 2.755446 5.623731 41 H 3.366937 5.160073 4.110495 3.168624 4.522092 42 H 3.386795 7.810567 4.654819 6.930185 6.062211 43 H 2.135497 7.895879 3.966515 6.556840 4.571273 44 H 2.819356 5.160285 2.701160 3.632118 2.565109 45 H 4.112968 4.601912 3.798859 2.537838 3.069284 46 H 4.259609 7.385794 6.174237 2.651943 3.061314 47 H 4.434026 8.584156 6.758976 3.894322 2.513385 48 H 3.078337 7.835004 5.639176 3.746435 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336563 0.000000 38 H 4.726981 2.457849 0.000000 39 H 6.291339 4.956956 4.302714 0.000000 40 H 4.746948 4.297683 4.956360 2.472529 0.000000 41 H 8.220911 8.792476 10.068820 7.338610 5.459828 42 H 11.094651 12.212310 13.880688 11.576571 9.511242 43 H 9.717262 11.122350 13.085525 11.532147 9.240399 44 H 5.987044 7.000690 8.946529 8.243227 6.076085 45 H 4.834272 5.445728 7.241028 6.599373 4.560318 46 H 5.818028 6.900156 8.476700 6.381216 4.040980 47 H 5.393552 7.007541 8.908154 7.554906 5.156739 48 H 6.714596 8.126153 9.937346 8.086504 5.700605 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950528 2.518977 0.000000 44 H 4.472766 5.981095 4.535993 0.000000 45 H 4.538756 7.176225 6.086213 1.772239 0.000000 46 H 3.518041 6.437404 6.084122 4.762063 4.409461 47 H 4.912127 6.911074 6.007938 4.909353 4.851870 48 H 3.563593 5.173843 4.576144 4.425112 4.755305 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320461 0.0729780 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5052997926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4628453669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000009 0.000036 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2952 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000001537 0.000001392 2 9 0.000000350 0.000002184 0.000001248 3 9 -0.000001137 -0.000000071 -0.000000617 4 8 -0.000000963 0.000000339 0.000000350 5 7 0.000002118 -0.000000215 0.000000201 6 7 0.000000279 -0.000002437 0.000000333 7 7 0.000002465 0.000000262 -0.000000623 8 7 -0.000000403 0.000000961 0.000000475 9 7 0.000003960 -0.000005015 0.000001889 10 6 0.000001157 -0.000001716 -0.000000717 11 6 0.000000984 -0.000001785 0.000000672 12 6 0.000001487 0.000000890 0.000000802 13 6 0.000000899 0.000000204 -0.000000778 14 6 -0.000000814 0.000000935 0.000000275 15 6 -0.000001527 0.000001984 -0.000000375 16 6 0.000000106 0.000001748 -0.000000964 17 6 0.000000413 0.000000201 0.000001737 18 6 -0.000000917 -0.000000439 0.000001328 19 6 -0.000004013 -0.000001010 -0.000005369 20 6 -0.000000536 -0.000000721 0.000000356 21 6 -0.000000003 0.000000719 -0.000001162 22 6 0.000000336 -0.000001619 0.000000263 23 6 0.000000216 -0.000001483 -0.000000522 24 6 0.000000311 -0.000001330 -0.000001508 25 6 -0.000001424 -0.000001438 -0.000001412 26 6 0.000000898 0.000000088 0.000000618 27 6 -0.000000924 0.000000700 -0.000000569 28 6 -0.000001418 -0.000000185 0.000000729 29 6 -0.000001042 0.000001417 0.000000537 30 6 0.000000270 0.000001587 0.000000263 31 6 -0.000000813 0.000001229 0.000000287 32 1 0.000002355 -0.000001969 -0.000000577 33 1 0.000001271 0.000000532 0.000000102 34 1 -0.000001222 0.000000241 -0.000000833 35 1 -0.000000305 0.000001060 0.000000971 36 1 0.000001118 0.000001270 0.000000087 37 1 0.000001001 -0.000000453 0.000000033 38 1 0.000000596 -0.000001366 -0.000000558 39 1 -0.000000725 -0.000002289 -0.000001668 40 1 -0.000000820 -0.000000675 -0.000000521 41 1 -0.000000806 -0.000000717 -0.000000464 42 1 -0.000000955 0.000000992 0.000000518 43 1 0.000000046 0.000001774 0.000001206 44 1 0.000001553 0.000000139 0.000000970 45 1 0.000000995 0.000000468 0.000000549 46 1 -0.000001539 0.000000324 -0.000000058 47 1 -0.000001546 0.000001756 0.000000631 48 1 -0.000001431 0.000001393 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005369 RMS 0.000001305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005900 RMS 0.000000551 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= -5.19D-09 DEPred=-5.20D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00010 0.00163 0.00218 0.00422 0.00446 Eigenvalues --- 0.00619 0.00796 0.00830 0.00969 0.01315 Eigenvalues --- 0.01520 0.01549 0.01710 0.01808 0.01908 Eigenvalues --- 0.01956 0.01995 0.02000 0.02082 0.02138 Eigenvalues --- 0.02168 0.02186 0.02209 0.02261 0.02283 Eigenvalues --- 0.02374 0.02461 0.02506 0.02600 0.02685 Eigenvalues --- 0.02941 0.03186 0.03550 0.03772 0.04187 Eigenvalues --- 0.04393 0.04748 0.04881 0.05058 0.05334 Eigenvalues --- 0.05481 0.05640 0.05757 0.06157 0.06571 Eigenvalues --- 0.07786 0.08035 0.08308 0.08483 0.10311 Eigenvalues --- 0.11417 0.12258 0.12462 0.13043 0.13788 Eigenvalues --- 0.13983 0.14120 0.14253 0.14407 0.15323 Eigenvalues --- 0.15657 0.15708 0.15864 0.15922 0.16342 Eigenvalues --- 0.16465 0.16514 0.17647 0.18758 0.19232 Eigenvalues --- 0.19638 0.20546 0.21639 0.21841 0.21891 Eigenvalues --- 0.22202 0.22242 0.22702 0.23064 0.23403 Eigenvalues --- 0.24234 0.24725 0.25346 0.26047 0.27058 Eigenvalues --- 0.27212 0.28341 0.28973 0.29636 0.30246 Eigenvalues --- 0.31356 0.31806 0.32984 0.33558 0.33747 Eigenvalues --- 0.34352 0.34384 0.34662 0.34960 0.35295 Eigenvalues --- 0.35374 0.35397 0.35545 0.35573 0.35694 Eigenvalues --- 0.35760 0.36003 0.36135 0.36541 0.36893 Eigenvalues --- 0.37199 0.37428 0.38496 0.38929 0.39889 Eigenvalues --- 0.40398 0.41493 0.41922 0.43026 0.43607 Eigenvalues --- 0.44837 0.45051 0.45467 0.46947 0.47255 Eigenvalues --- 0.47854 0.48242 0.48623 0.49178 0.49713 Eigenvalues --- 0.50180 0.51036 0.51431 0.53146 0.57041 Eigenvalues --- 0.60676 0.64092 1.23768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-1.07329101D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.29160 0.00407 0.00765 0.78084 -0.08416 Iteration 1 RMS(Cart)= 0.00007559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00001 0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 0.00000 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00001 2.60710 R15 2.19163 0.00001 0.00000 0.00000 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00001 0.00001 2.93585 R19 2.06064 0.00000 0.00000 0.00000 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06047 R21 2.95538 0.00000 0.00000 -0.00002 -0.00002 2.95536 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 -0.00001 0.00000 2.84673 R25 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06356 R27 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06432 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00001 0.00001 2.64591 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86168 0.00000 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0.00003 0.00004 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00003 0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.481554D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992561 7.929273 6.676390 2 9 0 -2.010228 10.812097 2.836382 3 9 0 2.406511 9.472969 -0.004745 4 8 0 1.072781 8.393448 4.466290 5 7 0 1.119703 11.166032 5.085659 6 7 0 2.149013 10.902370 5.922104 7 7 0 2.709503 12.539986 4.466658 8 7 0 -0.511089 7.358922 6.485993 9 7 0 3.787809 4.282426 11.980738 10 6 0 3.073354 11.750829 5.512099 11 6 0 1.474287 12.137590 4.226592 12 6 0 -0.104105 10.395701 5.143548 13 6 0 -0.064840 9.168886 4.191180 14 6 0 -1.365179 8.318836 4.371045 15 6 0 -1.373185 7.103136 3.433077 16 6 0 -1.498660 7.859536 5.799523 17 6 0 -2.208934 7.238152 8.040404 18 6 0 -0.890686 7.009041 7.765382 19 6 0 2.996821 4.745419 11.270087 20 6 0 0.109844 6.431265 8.681852 21 6 0 -0.108056 6.401658 10.064628 22 6 0 0.832819 5.846638 10.917034 23 6 0 2.017086 5.317990 10.390800 24 6 0 2.250644 5.350203 9.011772 25 6 0 1.300403 5.904058 8.168157 26 6 0 0.060021 9.652972 2.749157 27 6 0 1.184986 9.327073 1.993744 28 6 0 1.308928 9.802142 0.698301 29 6 0 0.347581 10.602857 0.104251 30 6 0 -0.780398 10.934283 0.846565 31 6 0 -0.902638 10.458366 2.140688 32 1 0 4.042198 11.806723 5.987802 33 1 0 0.810250 12.515901 3.462785 34 1 0 0.910107 7.951565 5.318831 35 1 0 -2.220221 8.955973 4.134755 36 1 0 -2.757221 7.025040 8.945859 37 1 0 -1.010845 6.829984 10.485960 38 1 0 0.658624 5.829132 11.986681 39 1 0 3.169292 4.941106 8.607121 40 1 0 1.475239 5.925534 7.099004 41 1 0 1.959250 8.707821 2.426147 42 1 0 0.479381 10.957143 -0.910810 43 1 0 -1.564462 11.557570 0.433619 44 1 0 -0.943998 11.046260 4.897745 45 1 0 -0.211483 10.060688 6.175586 46 1 0 -0.492955 6.482725 3.613995 47 1 0 -2.268908 6.500571 3.600165 48 1 0 -1.365146 7.425117 2.389361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901155 0.000000 3 F 8.727574 5.419672 0.000000 4 O 4.650485 4.243985 4.788983 0.000000 5 N 5.469712 3.870528 5.516752 2.841310 0.000000 6 N 5.986989 5.179683 6.102216 3.093923 1.352271 7 N 7.658663 5.283867 5.430639 4.457874 2.190520 8 N 2.553283 5.243233 7.423696 2.767325 4.372013 9 N 9.349280 12.644094 13.133985 8.985478 10.101730 10 C 7.263277 5.820952 6.005739 4.045741 2.083409 11 C 6.607887 3.978876 5.086596 3.773230 1.344489 12 C 4.095858 3.021540 5.801685 2.419247 1.447227 13 C 4.035401 2.884468 4.879122 1.403984 2.488338 14 C 2.848640 2.997938 5.891113 2.440960 3.846016 15 C 3.718059 3.810284 5.632125 2.952149 5.045061 16 C 1.733638 4.214205 7.179349 2.945315 4.277656 17 C 1.718212 6.316202 9.540501 4.987850 5.936209 18 C 2.539805 6.325477 8.793027 4.081151 5.338834 19 C 8.192171 11.532671 12.240099 7.956236 9.110158 20 C 3.986329 7.606307 9.485969 4.748512 6.030790 21 C 4.704693 8.678581 10.823506 6.058299 6.999770 22 C 6.078977 9.901295 11.615164 6.939446 7.898302 23 C 6.761080 10.172203 11.201914 6.741659 7.946660 24 C 6.292600 9.280235 9.915598 5.595543 7.107549 25 C 4.975581 7.967242 8.986486 4.466843 6.101050 26 C 5.264272 2.374260 3.622484 2.358099 2.978510 27 C 6.429068 3.622807 2.346778 2.645322 3.598051 28 C 7.599210 4.075316 1.344364 4.029631 4.598360 29 C 7.842042 3.614911 2.351109 4.943156 5.072255 30 C 6.921749 2.342388 3.607846 4.795052 4.651238 31 C 5.597918 1.354944 4.065016 3.684371 3.641911 32 H 8.062047 6.895838 6.635699 4.773142 3.124951 33 H 6.769475 3.354166 4.881726 4.250949 2.133455 34 H 4.132104 4.782630 5.735360 0.973935 3.229720 35 H 2.847900 2.274877 6.229718 3.357114 4.116269 36 H 2.454284 7.226722 10.619313 6.050454 6.861450 37 H 4.432658 8.681707 11.345422 6.559142 7.245950 38 H 6.777974 10.755495 12.654128 7.956351 8.736085 39 H 7.115146 9.726119 9.761345 5.784505 7.439839 40 H 4.914754 7.361856 7.994674 3.630944 5.625192 41 H 6.571996 4.511432 2.587418 2.246518 3.717613 42 H 8.876260 4.501182 2.595680 5.986474 6.034178 43 H 7.360448 2.554937 4.506257 5.764474 5.385120 44 H 4.132287 2.332573 6.142928 3.360203 2.075698 45 H 3.539510 3.866573 6.737641 2.711221 2.044940 46 H 4.209370 4.652984 5.517585 2.613197 5.167187 47 H 3.468144 4.386290 6.609846 3.937009 5.954486 48 H 4.613163 3.476721 4.914350 3.345861 5.238219 6 7 8 9 10 6 N 0.000000 7 N 2.261473 0.000000 8 N 4.466557 6.425990 0.000000 9 N 9.122300 11.216571 7.624801 0.000000 10 C 1.319998 1.359450 5.752004 9.906099 0.000000 11 C 2.203585 1.321103 5.646439 11.277534 2.087853 12 C 2.437089 3.601739 3.345119 9.963248 3.473967 13 C 3.301849 4.374606 2.956564 9.969836 4.273116 14 C 4.629252 5.867732 2.474653 10.037596 5.725483 15 C 5.747635 6.877206 3.182598 10.375682 6.759814 16 C 4.751776 6.433644 1.302748 8.885376 6.010665 17 C 6.074980 8.066729 2.305093 7.760379 7.393182 18 C 5.272139 7.377960 1.379619 6.862359 6.578408 19 C 8.199252 10.350095 6.482545 1.159764 9.068409 20 C 5.636061 7.864004 2.463311 5.387726 6.864946 21 C 6.520067 8.772399 3.726315 4.831190 7.711065 22 C 7.227870 9.483154 4.871059 3.508589 8.312207 23 C 7.153456 9.366543 5.079822 2.595334 8.142410 24 C 6.354757 8.518310 4.247551 3.509670 7.341157 25 C 5.545088 7.728014 2.868416 4.832459 6.662036 26 C 3.999060 4.278366 4.421852 11.311997 4.595110 27 C 4.340843 4.331543 5.189469 11.487524 4.671118 28 C 5.404106 4.863940 6.540578 12.802559 5.484818 29 C 6.097728 5.325574 7.210205 13.886467 6.163806 30 C 5.860339 5.278519 6.682730 13.750838 6.106175 31 C 4.879429 4.773975 5.351779 12.528732 5.370790 32 H 2.099124 2.151193 6.384633 9.622632 1.080775 33 H 3.231721 2.148371 6.122104 12.215217 3.147485 34 H 3.256697 5.001763 1.932173 8.131714 4.376231 35 H 5.106200 6.103891 3.316628 10.931511 6.142494 36 H 6.946072 8.964538 3.347765 7.718151 8.253448 37 H 6.884607 9.092696 4.065621 5.634847 8.101525 38 H 8.045998 10.285544 5.828040 3.490579 9.100419 39 H 6.617171 8.665900 4.887763 3.492523 7.480688 40 H 5.158290 7.225208 2.525051 5.646160 6.245503 41 H 4.132042 4.405911 4.940086 10.687281 4.474844 42 H 7.034159 6.032910 8.284982 14.889244 6.972259 43 H 6.659028 5.957962 7.441066 14.659826 6.880236 44 H 3.261401 3.970532 4.038118 10.876959 4.124678 45 H 2.518853 4.195177 2.735993 9.114958 3.753258 46 H 5.642749 6.904577 3.002735 9.652391 6.638846 47 H 6.654717 7.874637 3.486359 10.575349 7.730489 48 H 6.076255 6.861473 4.185234 11.332431 6.939997 11 12 13 14 15 11 C 0.000000 12 C 2.523153 0.000000 13 C 3.344154 1.553584 0.000000 14 C 4.760916 2.549596 1.563911 0.000000 15 C 5.838106 3.921385 2.560041 1.535504 0.000000 16 C 5.441899 2.967697 2.521310 1.506427 2.487559 17 C 7.219125 4.774118 4.810550 3.917141 4.684460 18 C 6.664694 4.354560 4.256979 3.669091 4.360106 19 C 10.323425 8.892464 8.891105 8.910282 9.277634 20 C 7.367034 5.318094 5.262244 4.931700 5.495491 21 C 8.335910 6.337936 6.492828 6.137819 6.787495 22 C 9.205953 7.409787 7.555146 7.334366 7.902838 23 C 9.208639 7.603700 7.589407 7.528761 7.942959 24 C 8.340821 6.779754 6.571295 6.589636 6.879444 25 C 7.377200 5.594261 5.323470 5.230156 5.568378 26 C 3.218119 2.512308 1.526224 2.538037 3.003912 27 C 3.601154 3.567209 2.532945 3.629248 3.682636 28 C 4.234442 4.702041 3.806370 4.779131 4.685868 29 C 4.540767 5.063738 4.350788 5.133793 5.127393 30 C 4.237468 4.383093 3.849039 4.427696 4.660378 31 C 3.580581 3.107853 2.563042 3.125064 3.626189 32 H 3.131374 4.460445 5.201326 6.634680 7.614244 33 H 1.080493 2.855916 3.535372 4.813813 5.836634 34 H 4.362807 2.652009 1.924575 2.492009 3.080474 35 H 4.876526 2.751078 2.166606 1.092188 2.154722 36 H 8.143421 5.732186 5.869580 4.953848 5.684402 37 H 8.574745 6.486748 6.781567 6.303525 7.067465 38 H 10.033988 8.262190 8.511591 8.263916 8.883438 39 H 8.593687 7.243209 6.916232 7.065042 7.216592 40 H 6.844004 5.128405 4.620240 4.608430 4.789497 41 H 3.903858 3.806657 2.724860 3.871145 3.833280 42 H 5.364345 6.108267 5.433631 6.185553 6.095468 43 H 4.894595 5.066163 4.698291 5.102199 5.373576 44 H 2.736705 1.090443 2.190134 2.809564 4.228200 45 H 3.309671 1.090352 2.180524 2.760695 4.197383 46 H 6.018539 4.219255 2.780626 2.169147 1.091991 47 H 6.795579 4.715977 3.510999 2.171881 1.092393 48 H 5.800448 4.242657 2.824549 2.173891 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.226562 1.365982 0.000000 19 C 7.735253 6.613959 5.702600 0.000000 20 C 3.596535 2.537568 1.474721 4.227963 0.000000 21 C 4.717024 3.034945 2.503588 3.719747 1.400153 22 C 5.972979 4.411754 3.775521 2.453616 2.420851 23 C 6.316625 5.202944 4.267038 1.435571 2.792393 24 C 5.538283 4.939205 3.764729 2.454084 2.420861 25 C 4.155608 3.756537 2.486782 3.720517 1.399736 26 C 3.866604 6.243140 5.749498 10.262315 6.751203 27 C 4.882578 7.241848 6.556942 10.503562 7.366981 28 C 6.138300 8.535565 7.910964 11.839851 8.748582 29 C 6.585631 8.991080 8.552295 12.884251 9.541170 30 C 5.873820 8.213003 7.955484 12.697213 9.080827 31 C 4.527276 6.847104 6.598119 11.453797 7.747870 32 H 6.805647 8.010097 7.107101 8.880166 7.184487 33 H 5.698522 7.610828 7.192429 11.230113 8.046864 34 H 2.457985 4.200515 3.180695 7.074687 3.776459 35 H 2.119971 4.266747 4.328934 9.790774 5.699074 36 H 3.489956 1.079762 2.208560 6.611181 2.939784 37 H 4.822928 2.753682 2.729110 4.584937 2.160955 38 H 6.859835 5.077532 4.648861 2.674903 3.403765 39 H 6.179775 5.875619 4.633389 2.675710 3.403877 40 H 3.777974 4.022726 2.686196 4.594107 2.150692 41 H 4.904731 7.145177 6.286129 9.746407 6.909186 42 H 7.650908 10.058934 9.630208 13.903139 10.613166 43 H 6.517109 8.771310 8.654354 13.588220 9.854727 44 H 3.357984 5.096866 4.952304 9.789657 6.060381 45 H 2.577464 3.928621 3.507324 8.031142 4.422367 46 H 2.771927 4.807113 4.203476 8.591421 5.103840 47 H 2.697636 4.501482 4.416681 9.467637 5.611310 48 H 3.440312 5.716748 5.412932 10.250601 6.539020 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407687 1.399599 0.000000 24 C 2.788823 2.426252 1.399037 0.000000 25 C 2.414118 2.788953 2.407749 1.386146 0.000000 26 C 8.007210 9.044313 9.000938 7.907781 6.705107 27 C 8.681542 9.584495 9.342145 8.136574 7.060717 28 C 10.064751 10.967916 10.702974 9.477362 8.425786 29 C 10.819741 11.822578 11.684612 10.514559 9.381533 30 C 10.294145 11.397410 11.421956 10.346003 9.123519 31 C 8.937397 10.064994 10.149512 9.124051 7.869275 32 H 7.941023 8.373771 8.098834 7.351238 6.863879 33 H 9.044976 10.002270 10.062990 9.176777 8.130021 34 H 5.095239 5.981352 5.821168 4.711894 3.530336 35 H 6.793318 8.061534 8.386167 7.534953 6.162573 36 H 2.942503 4.261755 5.272181 5.280923 4.280857 37 H 1.084440 2.133516 3.385786 3.873021 3.401679 38 H 2.147061 1.083880 2.157202 3.407930 3.872805 39 H 3.872796 3.408048 2.156648 1.083982 2.147723 40 H 3.395357 3.872503 3.390963 2.142648 1.083567 41 H 8.242484 9.030525 8.656212 7.397903 6.423849 42 H 11.897806 12.889534 12.723639 11.533984 10.422830 43 H 11.020929 12.176358 12.284352 11.254828 9.999636 44 H 6.997700 8.150152 8.470817 7.718550 6.494241 45 H 5.340772 6.428850 6.725157 6.024508 4.851156 46 H 6.462614 7.449608 7.319973 6.160028 4.928628 47 H 6.816770 7.974015 8.116709 7.143892 5.827723 48 H 7.844582 8.946723 8.938820 7.825314 6.543184 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385361 0.000000 29 C 2.824978 2.428797 1.385001 0.000000 30 C 2.442933 2.786015 2.380968 1.390399 0.000000 31 C 1.394850 2.378989 2.720686 2.393951 1.384267 32 H 5.566435 5.501347 6.282351 7.050934 7.102880 33 H 3.044417 3.530883 3.905834 3.892757 3.446199 34 H 3.196976 3.608847 4.993294 5.876872 5.635208 35 H 2.757751 4.039440 4.998011 5.054779 4.098657 36 H 7.296711 8.316986 9.605628 10.030683 9.208071 37 H 8.305067 9.120025 10.488725 11.129231 10.479328 38 H 10.015584 10.600539 11.984791 12.809267 12.338376 39 H 8.135416 8.179910 9.467843 10.597937 10.570925 40 H 5.900661 6.141530 7.484968 8.489731 8.322767 41 H 2.145860 1.081632 2.146138 3.402916 3.867542 42 H 3.907952 3.404621 2.147421 1.083162 2.162391 43 H 3.410008 3.868924 3.377567 2.162376 1.083406 44 H 2.750589 3.990163 4.925326 4.984212 4.056029 45 H 3.461266 4.469465 5.690268 6.121079 5.430037 46 H 3.332295 3.678453 4.771434 5.477252 5.249539 47 H 4.010704 4.743320 5.667636 5.991342 5.427317 48 H 2.669062 3.205795 3.957348 4.272375 3.877679 31 32 33 34 35 31 C 0.000000 32 H 6.408569 0.000000 33 H 2.985864 4.162227 0.000000 34 H 4.435165 5.011961 4.928290 0.000000 35 H 2.823032 7.125900 4.723176 3.494256 0.000000 36 H 7.844588 8.823077 8.540522 5.240523 5.211871 37 H 9.100574 8.398488 9.217974 5.625587 6.805897 38 H 10.991402 9.119578 10.834790 7.002013 8.928473 39 H 9.425260 7.399965 9.455517 4.997963 8.072674 40 H 7.126413 6.512482 7.556272 2.755575 5.623768 41 H 3.366941 5.160161 4.110510 3.168634 4.522046 42 H 3.386797 7.810654 4.654840 6.930184 6.062199 43 H 2.135496 7.895927 3.966548 6.556833 4.571294 44 H 2.819343 5.160298 2.701175 3.632100 2.565189 45 H 4.112937 4.601923 3.798855 2.537793 3.069270 46 H 4.259600 7.385629 6.174174 2.651894 3.061306 47 H 4.434062 8.584061 6.759015 3.894269 2.513395 48 H 3.078368 7.834961 5.639209 3.746427 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.727028 2.457843 0.000000 39 H 6.291350 4.956959 4.302728 0.000000 40 H 4.746947 4.297687 4.956364 2.472515 0.000000 41 H 8.220918 8.792515 10.068877 7.338718 5.459943 42 H 11.094637 12.212313 13.880703 11.576672 9.511359 43 H 9.717239 11.122325 13.085501 11.532222 9.240507 44 H 5.987087 7.000685 8.946498 8.243271 6.076190 45 H 4.834290 5.445710 7.240993 6.599403 4.560399 46 H 5.818056 6.900196 8.476744 6.381219 4.040982 47 H 5.393511 7.007525 8.908138 7.554837 5.156663 48 H 6.714581 8.126169 9.937372 8.086531 5.700638 41 42 43 44 45 41 H 0.000000 42 H 4.287744 0.000000 43 H 4.950533 2.518988 0.000000 44 H 4.472800 5.981076 4.535949 0.000000 45 H 4.538791 7.176207 6.086164 1.772232 0.000000 46 H 3.517861 6.437369 6.084157 4.762069 4.409398 47 H 4.911984 6.911080 6.008036 4.909418 4.851827 48 H 3.563466 5.173840 4.576223 4.425159 4.755279 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774415 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5035984311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4611441299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000025 -0.000014 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2708 2643. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000002376 -0.000001582 0.000003444 2 9 0.000002983 0.000000167 -0.000000575 3 9 -0.000000384 -0.000000167 -0.000001520 4 8 -0.000002041 -0.000000647 0.000001450 5 7 -0.000002194 0.000001335 -0.000002747 6 7 0.000002662 0.000004660 -0.000000888 7 7 0.000003561 0.000001183 0.000006172 8 7 0.000002449 0.000001270 0.000001811 9 7 -0.000003094 -0.000002741 -0.000003450 10 6 0.000001649 -0.000007869 -0.000001302 11 6 0.000000388 -0.000002494 -0.000004516 12 6 0.000003925 -0.000007080 0.000002654 13 6 0.000000105 0.000008388 -0.000004777 14 6 -0.000001604 -0.000001431 -0.000001195 15 6 0.000001909 0.000000037 0.000001304 16 6 -0.000000686 0.000000819 -0.000001661 17 6 0.000000622 0.000000008 0.000004203 18 6 -0.000006195 0.000002936 -0.000001358 19 6 0.000005374 -0.000003267 0.000002708 20 6 -0.000001939 -0.000002111 0.000003060 21 6 0.000003701 -0.000000948 -0.000002836 22 6 0.000002366 -0.000004134 -0.000004054 23 6 -0.000006317 0.000001365 -0.000003527 24 6 -0.000001259 -0.000002326 0.000001152 25 6 -0.000001627 -0.000001235 -0.000000238 26 6 0.000000271 0.000000353 0.000000714 27 6 -0.000001010 0.000000928 -0.000000821 28 6 -0.000001422 0.000000072 0.000002063 29 6 -0.000003706 0.000002247 0.000001296 30 6 0.000001701 -0.000001259 0.000000416 31 6 -0.000000041 0.000004651 0.000002570 32 1 0.000002274 -0.000001564 -0.000000618 33 1 -0.000000027 -0.000000210 0.000000732 34 1 0.000001520 -0.000002583 0.000000558 35 1 -0.000001217 0.000003908 0.000000074 36 1 0.000003181 0.000001969 -0.000000633 37 1 -0.000000103 0.000000980 -0.000000136 38 1 0.000001536 -0.000001157 -0.000000981 39 1 -0.000000139 -0.000001877 -0.000001095 40 1 -0.000000893 0.000000377 -0.000002579 41 1 -0.000001094 -0.000000180 -0.000000291 42 1 -0.000001233 0.000001216 0.000000257 43 1 0.000000436 0.000001511 0.000000772 44 1 0.000001700 0.000001563 -0.000000667 45 1 0.000000592 0.000001524 0.000004144 46 1 -0.000003765 0.000001117 -0.000000963 47 1 -0.000003512 0.000000654 0.000000370 48 1 -0.000001777 0.000001627 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008388 RMS 0.000002512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005332 RMS 0.000001417 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 1.53D-09 DEPred=-1.48D-10 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00137 0.00201 0.00306 0.00354 0.00418 Eigenvalues --- 0.00741 0.00810 0.00861 0.01221 0.01500 Eigenvalues --- 0.01526 0.01616 0.01784 0.01903 0.01926 Eigenvalues --- 0.01959 0.01994 0.02040 0.02065 0.02145 Eigenvalues --- 0.02169 0.02193 0.02251 0.02260 0.02307 Eigenvalues --- 0.02356 0.02447 0.02554 0.02604 0.02695 Eigenvalues --- 0.03165 0.03464 0.03548 0.04144 0.04245 Eigenvalues --- 0.04515 0.04781 0.04900 0.05157 0.05327 Eigenvalues --- 0.05524 0.05749 0.05816 0.06214 0.06931 Eigenvalues --- 0.07367 0.07905 0.08411 0.08871 0.11018 Eigenvalues --- 0.11545 0.12270 0.12686 0.13181 0.13767 Eigenvalues --- 0.13982 0.14227 0.14364 0.14721 0.15360 Eigenvalues --- 0.15675 0.15855 0.15886 0.16101 0.16380 Eigenvalues --- 0.16448 0.16886 0.17374 0.19185 0.19365 Eigenvalues --- 0.19949 0.20750 0.21630 0.21868 0.22016 Eigenvalues --- 0.22192 0.22328 0.22739 0.23196 0.23548 Eigenvalues --- 0.24128 0.24701 0.25769 0.26327 0.26607 Eigenvalues --- 0.27211 0.28449 0.28791 0.29618 0.30545 Eigenvalues --- 0.31637 0.31776 0.32607 0.33608 0.34326 Eigenvalues --- 0.34367 0.34565 0.34788 0.34970 0.35313 Eigenvalues --- 0.35399 0.35439 0.35560 0.35663 0.35740 Eigenvalues --- 0.35765 0.36064 0.36389 0.36578 0.36891 Eigenvalues --- 0.37192 0.37412 0.38607 0.38977 0.40018 Eigenvalues --- 0.40573 0.41448 0.42223 0.42878 0.44248 Eigenvalues --- 0.45030 0.45307 0.45903 0.46974 0.47424 Eigenvalues --- 0.47746 0.47977 0.48648 0.49167 0.50162 Eigenvalues --- 0.50523 0.51115 0.51901 0.53078 0.57261 Eigenvalues --- 0.60697 0.64496 1.22820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-1.08076197D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02710 0.26392 0.01085 0.00840 0.68973 Iteration 1 RMS(Cart)= 0.00006504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00001 0.00000 0.00000 3.27611 R2 3.24695 0.00000 -0.00001 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00001 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 -0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 -0.00001 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93585 0.00000 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00001 0.00000 0.00001 2.06047 R21 2.95536 0.00000 0.00002 0.00000 0.00002 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84673 0.00000 0.00001 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00001 0.00000 0.00001 2.06394 R26 2.06356 0.00000 -0.00001 0.00000 -0.00001 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00001 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 -0.00001 -0.00001 0.00000 -0.00001 2.58132 R30 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64591 0.00000 -0.00001 0.00000 -0.00001 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64486 -0.00001 -0.00001 0.00000 -0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86166 0.00000 0.00002 0.00000 0.00002 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11197 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25649 0.00000 0.00002 0.00000 0.00002 2.25651 A6 1.78807 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 -0.00001 0.00000 -0.00001 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 -0.00001 2.14433 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90154 0.00000 -0.00002 0.00000 -0.00002 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93093 0.00000 -0.00002 0.00000 -0.00002 1.93091 A19 1.91781 0.00000 0.00004 0.00000 0.00004 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00001 0.00000 0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91527 0.00000 -0.00001 0.00000 -0.00001 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92739 0.00000 0.00001 0.00000 0.00001 1.92741 A27 1.94380 0.00000 0.00002 0.00000 0.00002 1.94382 A28 1.92672 0.00000 -0.00001 0.00000 -0.00001 1.92671 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91494 0.00000 -0.00001 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00001 0.00000 0.00001 1.88983 A33 1.92241 0.00000 0.00001 0.00000 0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 -0.00001 0.00000 -0.00001 1.89103 A39 1.98468 0.00000 -0.00001 0.00000 -0.00001 1.98467 A40 2.14565 0.00000 0.00001 0.00000 0.00001 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11006 0.00000 0.00002 0.00000 0.00002 2.11008 A44 2.24692 0.00000 -0.00001 0.00000 -0.00001 2.24691 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11349 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00001 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 -0.00001 0.00000 0.00000 2.09548 A57 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A58 2.09323 0.00000 0.00001 0.00000 0.00001 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00001 0.00000 0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14121 0.00000 -0.00002 0.00000 -0.00002 3.14119 A85 3.14222 0.00000 0.00004 -0.00001 0.00003 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00001 0.00012 D2 3.12787 0.00000 0.00000 0.00001 0.00001 3.12788 D3 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D4 -3.11269 0.00000 -0.00002 0.00000 -0.00002 -3.11271 D5 1.25632 0.00000 -0.00001 0.00002 0.00000 1.25632 D6 -0.85773 0.00000 0.00000 0.00002 0.00002 -0.85771 D7 -2.95831 0.00000 -0.00001 0.00001 0.00000 -2.95831 D8 0.00532 0.00000 -0.00001 0.00000 -0.00001 0.00531 D9 3.08616 0.00000 0.00001 0.00000 0.00001 3.08617 D10 -0.00645 0.00000 -0.00001 0.00000 -0.00001 -0.00646 D11 -3.14114 0.00000 0.00002 0.00000 0.00002 -3.14112 D12 -3.08075 0.00000 -0.00003 0.00000 -0.00003 -3.08078 D13 0.06774 0.00000 0.00000 0.00000 0.00000 0.06774 D14 -1.58727 0.00000 -0.00004 0.00002 -0.00002 -1.58728 D15 2.55412 0.00000 0.00000 0.00002 0.00002 2.55414 D16 0.51004 0.00000 0.00001 0.00002 0.00003 0.51008 D17 1.48036 0.00000 -0.00002 0.00002 0.00000 1.48036 D18 -0.66144 0.00000 0.00002 0.00002 0.00004 -0.66140 D19 -2.70552 0.00000 0.00003 0.00002 0.00005 -2.70547 D20 -0.00267 0.00000 0.00002 0.00000 0.00003 -0.00264 D21 3.13203 0.00000 0.00000 0.00000 -0.00001 3.13202 D22 -0.00101 0.00000 -0.00003 0.00000 -0.00003 -0.00105 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00442 0.00000 0.00002 0.00000 0.00003 0.00445 D25 3.13879 0.00000 0.00000 0.00000 -0.00001 3.13878 D26 -0.00837 0.00000 0.00001 0.00000 0.00000 -0.00836 D27 -3.13605 0.00000 0.00001 -0.00001 0.00000 -3.13605 D28 0.01505 0.00000 -0.00002 0.00000 -0.00002 0.01504 D29 -3.13656 0.00000 -0.00004 0.00000 -0.00005 -3.13661 D30 0.94795 0.00000 0.00007 0.00000 0.00007 0.94803 D31 3.07051 0.00000 0.00006 0.00000 0.00006 3.07057 D32 -1.09648 0.00000 0.00007 0.00000 0.00007 -1.09641 D33 3.07298 0.00000 0.00003 0.00000 0.00003 3.07302 D34 -1.08765 0.00000 0.00002 0.00000 0.00002 -1.08762 D35 1.02855 0.00000 0.00003 0.00000 0.00003 1.02858 D36 -1.11498 0.00000 0.00004 0.00001 0.00005 -1.11494 D37 1.00757 0.00000 0.00003 0.00000 0.00004 1.00761 D38 3.12377 0.00000 0.00004 0.00000 0.00005 3.12381 D39 -1.04021 0.00000 -0.00001 0.00000 -0.00001 -1.04022 D40 1.09156 0.00000 -0.00001 0.00000 -0.00001 1.09154 D41 -3.12859 0.00000 -0.00001 0.00000 -0.00002 -3.12861 D42 3.12969 0.00000 -0.00001 0.00000 -0.00001 3.12968 D43 -1.02173 0.00000 -0.00001 0.00000 -0.00001 -1.02174 D44 1.04130 0.00000 -0.00001 0.00000 -0.00001 1.04129 D45 1.02523 0.00000 -0.00001 0.00000 0.00000 1.02523 D46 -3.12619 0.00000 -0.00001 0.00000 -0.00001 -3.12620 D47 -1.06315 0.00000 -0.00001 0.00000 -0.00001 -1.06316 D48 -0.02967 0.00000 -0.00004 0.00000 -0.00005 -0.02972 D49 -3.13883 0.00000 -0.00004 0.00000 -0.00004 -3.13887 D50 2.04281 0.00000 -0.00004 -0.00001 -0.00004 2.04277 D51 -1.06635 0.00000 -0.00003 -0.00001 -0.00003 -1.06638 D52 -2.13155 0.00000 -0.00004 -0.00001 -0.00005 -2.13159 D53 1.04248 0.00000 -0.00003 -0.00001 -0.00004 1.04244 D54 1.00610 0.00000 0.00004 0.00000 0.00005 1.00615 D55 3.10283 0.00000 0.00005 0.00000 0.00005 3.10289 D56 -1.08937 0.00000 0.00004 0.00000 0.00004 -1.08933 D57 -1.13246 0.00000 0.00005 0.00000 0.00005 -1.13240 D58 0.96427 0.00000 0.00006 0.00000 0.00006 0.96433 D59 3.05525 0.00000 0.00004 0.00000 0.00005 3.05530 D60 3.08404 0.00000 0.00004 0.00000 0.00005 3.08408 D61 -1.10242 0.00000 0.00005 0.00000 0.00005 -1.10236 D62 0.98856 0.00000 0.00004 0.00000 0.00004 0.98860 D63 2.36899 0.00000 0.00006 -0.00002 0.00004 2.36903 D64 -0.78777 0.00000 0.00006 -0.00002 0.00004 -0.78773 D65 -1.76553 0.00000 0.00007 -0.00002 0.00005 -1.76548 D66 1.36089 0.00000 0.00007 -0.00002 0.00005 1.36095 D67 0.30897 0.00000 0.00007 -0.00002 0.00005 0.30903 D68 -2.84779 0.00000 0.00007 -0.00002 0.00006 -2.84773 D69 -0.01466 0.00000 0.00002 0.00000 0.00002 -0.01464 D70 3.13781 0.00000 0.00005 0.00001 0.00006 3.13787 D71 3.10409 0.00000 0.00002 0.00000 0.00002 3.10412 D72 -0.02661 0.00000 0.00005 0.00001 0.00006 -0.02656 D73 2.83218 0.00000 0.00004 -0.00002 0.00003 2.83220 D74 -0.30741 0.00000 0.00004 -0.00002 0.00002 -0.30739 D75 -0.32080 0.00000 0.00001 -0.00003 -0.00001 -0.32081 D76 2.82280 0.00000 0.00002 -0.00003 -0.00001 2.82279 D77 3.13211 0.00000 -0.00002 -0.00001 -0.00003 3.13208 D78 -0.02833 0.00000 -0.00002 -0.00001 -0.00003 -0.02836 D79 -0.01147 0.00000 -0.00002 -0.00001 -0.00003 -0.01150 D80 3.11127 0.00000 -0.00002 0.00000 -0.00003 3.11125 D81 -3.13573 0.00000 0.00001 0.00000 0.00002 -3.13572 D82 -0.00038 0.00000 0.00003 0.00001 0.00003 -0.00035 D83 0.00782 0.00000 0.00001 0.00000 0.00001 0.00784 D84 -3.14001 0.00000 0.00003 0.00001 0.00003 -3.13998 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11574 0.00000 0.00002 0.00000 0.00002 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13838 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00648 0.00000 0.00002 0.00000 0.00002 0.00649 D92 -3.13120 0.00000 0.00002 0.00000 0.00002 -3.13118 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D94 0.00262 0.00000 -0.00002 0.00000 -0.00002 0.00260 D95 -0.00429 0.00000 -0.00001 0.00000 -0.00001 -0.00430 D96 3.14030 0.00000 -0.00002 0.00000 -0.00002 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13536 0.00000 -0.00001 0.00000 -0.00001 -3.13537 D99 3.13856 0.00000 0.00002 0.00000 0.00002 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 -0.00001 0.00000 -0.00001 -3.10930 D102 0.02669 0.00000 -0.00001 0.00000 -0.00001 0.02668 D103 0.00161 0.00000 -0.00002 0.00000 -0.00002 0.00159 D104 3.13759 0.00000 -0.00001 0.00000 -0.00001 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10816 0.00000 0.00003 0.00000 0.00004 3.10819 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00196 0.00000 0.00004 0.00000 0.00004 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 -0.00001 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00002 -3.13616 D113 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D114 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D115 -0.00094 0.00000 0.00002 0.00000 0.00002 -0.00092 D116 3.13994 0.00000 0.00002 0.00000 0.00002 3.13996 D117 0.00062 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00001 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00086 0.00000 -0.00004 0.00000 -0.00004 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13973 0.00000 -0.00003 0.00000 -0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.597273D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992566 7.929258 6.676431 2 9 0 -2.010215 10.812049 2.836341 3 9 0 2.406619 9.473011 -0.004670 4 8 0 1.072766 8.393414 4.466313 5 7 0 1.119680 11.166056 5.085616 6 7 0 2.149014 10.902427 5.922041 7 7 0 2.709421 12.540075 4.466608 8 7 0 -0.511087 7.358967 6.486018 9 7 0 3.787743 4.282264 11.980713 10 6 0 3.073324 11.750907 5.512021 11 6 0 1.474217 12.137631 4.226545 12 6 0 -0.104101 10.395687 5.143554 13 6 0 -0.064839 9.168875 4.191191 14 6 0 -1.365200 8.318844 4.371058 15 6 0 -1.373249 7.103138 3.433100 16 6 0 -1.498673 7.859552 5.799544 17 6 0 -2.208914 7.238182 8.040449 18 6 0 -0.890673 7.009089 7.765409 19 6 0 2.996798 4.745317 11.270054 20 6 0 0.109859 6.431290 8.681860 21 6 0 -0.108035 6.401654 10.064632 22 6 0 0.832827 5.846582 10.917017 23 6 0 2.017081 5.317936 10.390769 24 6 0 2.250647 5.350193 9.011745 25 6 0 1.300412 5.904088 8.168146 26 6 0 0.060052 9.652962 2.749173 27 6 0 1.185047 9.327091 1.993792 28 6 0 1.309007 9.802152 0.698348 29 6 0 0.347643 10.602821 0.104262 30 6 0 -0.780357 10.934222 0.846546 31 6 0 -0.902604 10.458337 2.140679 32 1 0 4.042174 11.806835 5.987709 33 1 0 0.810142 12.515931 3.462765 34 1 0 0.910084 7.951520 5.318849 35 1 0 -2.220227 8.956008 4.134772 36 1 0 -2.757171 7.025079 8.945921 37 1 0 -1.010811 6.829999 10.485975 38 1 0 0.658640 5.829054 11.986664 39 1 0 3.169300 4.941112 8.607089 40 1 0 1.475251 5.925615 7.098992 41 1 0 1.959315 8.707864 2.426221 42 1 0 0.479446 10.957091 -0.910805 43 1 0 -1.564433 11.557473 0.433568 44 1 0 -0.944009 11.046226 4.897742 45 1 0 -0.211455 10.060712 6.175611 46 1 0 -0.493068 6.482670 3.614035 47 1 0 -2.269018 6.500629 3.600163 48 1 0 -1.365168 7.425120 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901203 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650482 4.243981 4.788986 0.000000 5 N 5.469747 3.870503 5.516668 2.841353 0.000000 6 N 5.987044 5.179662 6.102089 3.093962 1.352271 7 N 7.658695 5.283825 5.430552 4.457964 2.190519 8 N 2.553278 5.243214 7.423693 2.767286 4.372008 9 N 9.349255 12.644127 13.133954 8.985481 10.101858 10 C 7.263324 5.820918 6.005596 4.045800 2.083410 11 C 6.607912 3.978831 5.086527 3.773303 1.344490 12 C 4.095878 3.021565 5.801660 2.419250 1.447227 13 C 4.035426 2.884463 4.879123 1.403986 2.488336 14 C 2.848657 2.997911 5.891155 2.440965 3.846016 15 C 3.718045 3.810232 5.632225 2.952174 5.045078 16 C 1.733640 4.214200 7.179376 2.945303 4.277668 17 C 1.718209 6.316229 9.540521 4.987828 5.936226 18 C 2.539791 6.325471 8.793018 4.081112 5.338837 19 C 8.192151 11.532689 12.240049 7.956218 9.110255 20 C 3.986314 7.606303 9.485936 4.748469 6.030815 21 C 4.704679 8.678597 10.823472 6.058264 6.999815 22 C 6.078958 9.901316 11.615121 6.939416 7.898375 23 C 6.761055 10.172205 11.201854 6.741622 7.946728 24 C 6.292579 9.280216 9.915527 5.595493 7.107590 25 C 4.975559 7.967212 8.986424 4.466781 6.101063 26 C 5.264313 2.374255 3.622486 2.358097 2.978461 27 C 6.429114 3.622801 2.346780 2.645321 3.597977 28 C 7.599259 4.075308 1.344366 4.029629 4.598282 29 C 7.842089 3.614904 2.351110 4.943155 5.072195 30 C 6.921795 2.342384 3.607842 4.795049 4.651194 31 C 5.597967 1.354939 4.065015 3.684369 3.641861 32 H 8.062103 6.895804 6.635539 4.773204 3.124954 33 H 6.769477 3.354107 4.881721 4.251027 2.133453 34 H 4.132095 4.782637 5.735364 0.973937 3.229794 35 H 2.847939 2.274844 6.229765 3.357117 4.116236 36 H 2.454289 7.226759 10.619330 6.050424 6.861459 37 H 4.432646 8.681729 11.345394 6.559107 7.245982 38 H 6.777960 10.755531 12.654088 7.956326 8.736168 39 H 7.115129 9.726089 9.761259 5.784451 7.439869 40 H 4.914726 7.361786 7.994590 3.630843 5.625153 41 H 6.572035 4.511425 2.587423 2.246514 3.717536 42 H 8.876305 4.501172 2.595683 5.986474 6.034122 43 H 7.360493 2.554936 4.506250 5.764471 5.385092 44 H 4.132290 2.332596 6.142911 3.360197 2.075685 45 H 3.539562 3.866622 6.737624 2.711237 2.044944 46 H 4.209320 4.652963 5.517730 2.613265 5.167264 47 H 3.468131 4.386199 6.609951 3.937051 5.954499 48 H 4.613170 3.476657 4.914441 3.345855 5.238200 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466577 6.426007 0.000000 9 N 9.122472 11.216773 7.624810 0.000000 10 C 1.319994 1.359448 5.752026 9.906311 0.000000 11 C 2.203585 1.321106 5.646439 11.277691 2.087857 12 C 2.437080 3.601744 3.345073 9.963290 3.473963 13 C 3.301847 4.374627 2.956541 9.969856 4.273119 14 C 4.629271 5.867747 2.474657 10.037612 5.725500 15 C 5.747675 6.877253 3.182622 10.375686 6.759858 16 C 4.751812 6.433667 1.302750 8.885383 6.010696 17 C 6.075021 8.066749 2.305095 7.760350 7.393218 18 C 5.272170 7.377978 1.379616 6.862357 6.578439 19 C 8.199389 10.350252 6.482548 1.159763 9.068577 20 C 5.636117 7.864053 2.463307 5.387725 6.865008 21 C 6.520144 8.772464 3.726309 4.831177 7.711148 22 C 7.227980 9.483260 4.871054 3.508572 8.312331 23 C 7.153563 9.366659 5.079815 2.595339 8.142539 24 C 6.354832 8.518400 4.247546 3.509688 7.341253 25 C 5.545133 7.728067 2.868407 4.832474 6.662095 26 C 3.999002 4.278336 4.421834 11.312003 4.595053 27 C 4.340744 4.331489 5.189458 11.487511 4.671018 28 C 5.403997 4.863862 6.540566 12.802541 5.484697 29 C 6.097644 5.325506 7.210188 13.886462 6.163708 30 C 5.860280 5.278463 6.682709 13.750846 6.106103 31 C 4.879374 4.773919 5.351762 12.528748 5.370725 32 H 2.099123 2.151190 6.384671 9.622889 1.080776 33 H 3.231720 2.148382 6.122090 12.215352 3.147492 34 H 3.256783 5.001876 1.932131 8.131715 4.376330 35 H 5.106187 6.103858 3.316633 10.931532 6.142472 36 H 6.946101 8.964544 3.347760 7.718089 8.253471 37 H 6.884668 9.092737 4.065610 5.634831 8.101586 38 H 8.046116 10.285658 5.828037 3.490542 9.100552 39 H 6.617231 8.665986 4.887762 3.492548 7.480773 40 H 5.158278 7.225213 2.525030 5.646187 6.245506 41 H 4.131930 4.405868 4.940077 10.687254 4.474739 42 H 7.034077 6.032844 8.284964 14.889237 6.972163 43 H 6.658988 5.957915 7.441044 14.659844 6.880181 44 H 3.261389 3.970518 4.038059 10.877001 4.124667 45 H 2.518848 4.195170 2.735974 9.115002 3.753250 46 H 5.642849 6.904706 3.002750 9.652380 6.638963 47 H 6.654769 7.874674 3.486435 10.575402 7.730540 48 H 6.076249 6.861479 4.185239 11.332414 6.939993 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344167 1.553578 0.000000 14 C 4.760914 2.549588 1.563920 0.000000 15 C 5.838127 3.921386 2.560060 1.535504 0.000000 16 C 5.441907 2.967682 2.521311 1.506431 2.487559 17 C 7.219136 4.774105 4.810554 3.917157 4.684468 18 C 6.664698 4.354522 4.256960 3.669094 4.360118 19 C 10.323545 8.892483 8.891108 8.910290 9.277634 20 C 7.367064 5.318067 5.262224 4.931701 5.495496 21 C 8.335958 6.337927 6.492818 6.137822 6.787493 22 C 9.206035 7.409794 7.555142 7.334369 7.902829 23 C 9.208724 7.603698 7.589393 7.528757 7.942949 24 C 8.340880 6.779730 6.571267 6.589629 6.879442 25 C 7.377227 5.594218 5.323431 5.230144 5.568379 26 C 3.218084 2.512299 1.526222 2.538055 3.003949 27 C 3.601102 3.567184 2.532945 3.629286 3.682724 28 C 4.234374 4.702022 3.806368 4.779161 4.685941 29 C 4.540708 5.063738 4.350785 5.133803 5.127418 30 C 4.237416 4.383107 3.849035 4.427689 4.660363 31 C 3.580523 3.107860 2.563038 3.125063 3.626185 32 H 3.131378 4.460440 5.201332 6.634706 7.614302 33 H 1.080494 2.855929 3.535390 4.813798 5.836643 34 H 4.362900 2.652028 1.924589 2.492018 3.080490 35 H 4.876480 2.751055 2.166609 1.092191 2.154726 36 H 8.143422 5.732169 5.869580 4.953865 5.684411 37 H 8.574775 6.486733 6.781557 6.303527 7.067462 38 H 10.034080 8.262207 8.511594 8.263924 8.883430 39 H 8.593739 7.243177 6.916198 7.065035 7.216598 40 H 6.843982 5.128317 4.620164 4.608397 4.789496 41 H 3.903816 3.806616 2.724857 3.871192 3.833397 42 H 5.364291 6.108270 5.433629 6.185559 6.095485 43 H 4.894553 5.066191 4.698288 5.102180 5.373531 44 H 2.736692 1.090445 2.190115 2.809522 4.228164 45 H 3.309673 1.090356 2.180550 2.760733 4.197426 46 H 6.018634 4.219292 2.780681 2.169155 1.091988 47 H 6.795583 4.715973 3.511020 2.171882 1.092396 48 H 5.800433 4.242641 2.824543 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613937 5.702599 0.000000 20 C 3.596534 2.537556 1.474720 4.227963 0.000000 21 C 4.717024 3.034928 2.503583 3.719742 1.400147 22 C 5.972978 4.411731 3.775514 2.453608 2.420845 23 C 6.316619 5.202920 4.267030 1.435577 2.792386 24 C 5.538277 4.939190 3.764728 2.454094 2.420861 25 C 4.155597 3.756525 2.486781 3.720526 1.399736 26 C 3.866614 6.243154 5.749484 10.262303 6.751180 27 C 4.882599 7.241863 6.556928 10.503530 7.366950 28 C 6.138319 8.535582 7.910950 11.839813 8.748550 29 C 6.585639 8.991099 8.552281 12.884227 9.541143 30 C 5.873820 8.213023 7.955470 12.697204 9.080806 31 C 4.527282 6.847127 6.598109 11.453796 7.747854 32 H 6.805691 8.010146 7.107148 8.880373 7.184569 33 H 5.698512 7.610817 7.192414 11.230213 8.046876 34 H 2.457974 4.200489 3.180653 7.074670 3.776414 35 H 2.119982 4.266775 4.328941 9.790788 5.699080 36 H 3.489964 1.079757 2.208547 6.611132 2.939757 37 H 4.822927 2.753663 2.729100 4.584933 2.160949 38 H 6.859838 5.077511 4.648855 2.674882 3.403760 39 H 6.179771 5.875610 4.633394 2.675719 3.403880 40 H 3.777949 4.022716 2.686191 4.594124 2.150692 41 H 4.904755 7.145184 6.286111 9.746360 6.909146 42 H 7.650914 10.058952 9.630194 13.903112 10.613138 43 H 6.517104 8.771333 8.654342 13.588220 9.854711 44 H 3.357945 5.096842 4.952255 9.789677 6.060349 45 H 2.577492 3.928631 3.507306 8.031168 4.422356 46 H 2.771911 4.807085 4.203464 8.591402 5.103823 47 H 2.697662 4.501527 4.416746 9.467691 5.611374 48 H 3.440310 5.716763 5.412934 10.250579 6.539009 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788949 2.407746 1.386148 0.000000 26 C 8.007196 9.044301 9.000911 7.907739 6.705059 27 C 8.681515 9.584464 9.342100 8.136516 7.060659 28 C 10.064723 10.967883 10.702924 9.477298 8.425726 29 C 10.819724 11.822558 11.684574 10.514503 9.381476 30 C 10.294139 11.397404 11.421932 10.345958 9.123469 31 C 8.937396 10.064994 10.149496 9.124017 7.869233 32 H 7.941127 8.373923 8.098997 7.351366 6.863963 33 H 9.045003 10.002330 10.063055 9.176821 8.130034 34 H 5.095204 5.981322 5.821132 4.711846 3.530273 35 H 6.793329 8.061545 8.386170 7.534951 6.162566 36 H 2.942464 4.261708 5.272134 5.280891 4.280833 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872801 39 H 3.872794 3.408042 2.156645 1.083982 2.147728 40 H 3.395354 3.872502 3.390966 2.142656 1.083569 41 H 8.242442 9.030477 8.656152 7.397834 6.423785 42 H 11.897788 12.889513 12.723599 11.533926 10.422772 43 H 11.020932 12.176363 12.284336 11.254789 9.999590 44 H 6.997689 8.150160 8.470815 7.718526 6.494194 45 H 5.340775 6.428868 6.725166 6.024499 4.851130 46 H 6.462585 7.449573 7.319943 6.160012 4.928615 47 H 6.816818 7.974056 8.116757 7.143956 5.827792 48 H 7.844570 8.946701 8.938790 7.825285 6.543159 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384265 32 H 5.566379 5.501243 6.282220 7.050827 7.102804 33 H 3.044411 3.530883 3.905824 3.892742 3.446171 34 H 3.196982 3.608851 4.993296 5.876875 5.635211 35 H 2.757771 4.039479 4.998046 5.054796 4.098657 36 H 7.296725 8.316997 9.605643 10.030705 9.208098 37 H 8.305057 9.120002 10.488702 11.129221 10.479330 38 H 10.015579 10.600513 11.984764 12.809257 12.338383 39 H 8.135363 8.179840 9.467766 10.597867 10.570866 40 H 5.900578 6.141443 7.484879 8.489641 8.322680 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750577 3.990142 4.925313 4.984218 4.056047 45 H 3.461280 4.469456 5.690261 6.121091 5.430066 46 H 3.332369 3.678586 4.771548 5.477313 5.249557 47 H 4.010730 4.743404 5.667702 5.991346 5.427270 48 H 2.669079 3.205868 3.957411 4.272388 3.877648 31 32 33 34 35 31 C 0.000000 32 H 6.408503 0.000000 33 H 2.985817 4.162234 0.000000 34 H 4.435171 5.012066 4.928375 0.000000 35 H 2.823036 7.125886 4.723111 3.494265 0.000000 36 H 7.844616 8.823111 8.540502 5.240487 5.211904 37 H 9.100578 8.398568 9.217981 5.625552 6.805908 38 H 10.991414 9.119738 10.834858 7.001989 8.928490 39 H 9.425213 7.400082 9.455559 4.997913 8.072671 40 H 7.126334 6.512511 7.556242 2.755470 5.623739 41 H 3.366938 5.160050 4.110522 3.168634 4.522090 42 H 3.386793 7.810544 4.654832 6.930188 6.062212 43 H 2.135496 7.895866 3.966520 6.556836 4.571279 44 H 2.819349 5.160288 2.701155 3.632107 2.565125 45 H 4.112964 4.601913 3.798855 2.537830 3.069293 46 H 4.259628 7.385762 6.174260 2.651933 3.061315 47 H 4.434032 8.584133 6.758992 3.894312 2.513379 48 H 3.078348 7.834967 5.639191 3.746416 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726983 2.457850 0.000000 39 H 6.291326 4.956958 4.302717 0.000000 40 H 4.746932 4.297682 4.956361 2.472531 0.000000 41 H 8.220918 8.792477 10.068832 7.338639 5.459855 42 H 11.094658 12.212303 13.880691 11.576599 9.511268 43 H 9.717272 11.122338 13.085522 11.532169 9.240421 44 H 5.987064 7.000670 8.946519 8.243239 6.076099 45 H 4.834289 5.445706 7.241018 6.599386 4.560333 46 H 5.818021 6.900163 8.476707 6.381217 4.040979 47 H 5.393558 7.007566 8.908177 7.554913 5.156743 48 H 6.714600 8.126161 9.937353 8.086504 5.700604 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472767 5.981086 4.535984 0.000000 45 H 4.538763 7.176220 6.086206 1.772237 0.000000 46 H 3.518036 6.437422 6.084145 4.762069 4.409463 47 H 4.912111 6.911073 6.007947 4.909360 4.851876 48 H 3.563563 5.173845 4.576163 4.425115 4.755303 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729779 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5049508372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4624964334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000046 0.000013 -0.000028 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2802 2683. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000042 0.000001666 0.000000963 2 9 0.000000291 0.000001795 0.000001144 3 9 -0.000001345 -0.000000109 -0.000000546 4 8 -0.000000534 -0.000000735 -0.000000021 5 7 0.000001175 -0.000000178 0.000000245 6 7 0.000001375 -0.000000526 -0.000000436 7 7 0.000001497 -0.000000883 -0.000000608 8 7 -0.000000002 0.000000519 0.000000055 9 7 -0.000000706 -0.000002651 -0.000002340 10 6 0.000001918 -0.000002155 0.000000284 11 6 0.000001385 -0.000000574 0.000000537 12 6 0.000001383 0.000000316 0.000000606 13 6 -0.000000061 0.000001087 0.000000560 14 6 -0.000000928 0.000000602 0.000000469 15 6 -0.000001238 0.000001372 0.000000447 16 6 -0.000000239 0.000001020 0.000000561 17 6 0.000000114 0.000001208 0.000000437 18 6 0.000000047 0.000000008 -0.000000118 19 6 0.000000223 -0.000002668 -0.000001554 20 6 -0.000000094 -0.000000455 -0.000000269 21 6 0.000000405 -0.000000724 -0.000000190 22 6 0.000000663 -0.000001277 -0.000000854 23 6 -0.000000100 -0.000001699 -0.000000813 24 6 -0.000000523 -0.000001623 -0.000000908 25 6 -0.000000224 -0.000001025 -0.000000682 26 6 -0.000000358 0.000000480 0.000000160 27 6 -0.000000719 0.000000045 -0.000000014 28 6 -0.000000784 0.000000140 -0.000000151 29 6 -0.000000471 0.000000990 0.000000248 30 6 -0.000000364 0.000001442 0.000000802 31 6 -0.000000089 0.000001053 0.000001068 32 1 0.000002010 -0.000002065 -0.000000692 33 1 0.000001564 -0.000000012 0.000000528 34 1 -0.000000145 -0.000000083 -0.000000675 35 1 -0.000000173 0.000001537 0.000000913 36 1 0.000000235 0.000000992 0.000000892 37 1 0.000000732 -0.000000214 0.000000153 38 1 0.000000711 -0.000001302 -0.000000642 39 1 -0.000001006 -0.000002080 -0.000001563 40 1 -0.000000904 -0.000000989 -0.000000824 41 1 -0.000000960 -0.000000330 -0.000000554 42 1 -0.000000771 0.000001062 0.000000346 43 1 -0.000000043 0.000001992 0.000001155 44 1 0.000001216 0.000000899 0.000000763 45 1 0.000001059 0.000000118 0.000000405 46 1 -0.000001859 0.000000814 -0.000000094 47 1 -0.000001725 0.000001768 0.000000511 48 1 -0.000001598 0.000001437 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000816 RMS 0.000000133 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= -1.79D-09 DEPred=-1.60D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00103 0.00143 0.00203 0.00323 0.00393 Eigenvalues --- 0.00428 0.00752 0.00865 0.01023 0.01296 Eigenvalues --- 0.01474 0.01606 0.01663 0.01742 0.01849 Eigenvalues --- 0.01901 0.01978 0.02007 0.02061 0.02108 Eigenvalues --- 0.02145 0.02175 0.02203 0.02231 0.02274 Eigenvalues --- 0.02326 0.02397 0.02457 0.02537 0.02603 Eigenvalues --- 0.03160 0.03356 0.03561 0.03901 0.04201 Eigenvalues --- 0.04491 0.04625 0.04820 0.05156 0.05239 Eigenvalues --- 0.05413 0.05700 0.05716 0.06130 0.06916 Eigenvalues --- 0.07540 0.07823 0.08258 0.08917 0.10427 Eigenvalues --- 0.11330 0.12186 0.12522 0.13054 0.13411 Eigenvalues --- 0.13668 0.13848 0.14314 0.14555 0.15304 Eigenvalues --- 0.15678 0.15774 0.15859 0.15889 0.16326 Eigenvalues --- 0.16424 0.16714 0.17253 0.18010 0.19287 Eigenvalues --- 0.20096 0.20369 0.20987 0.21617 0.21821 Eigenvalues --- 0.21975 0.22234 0.22634 0.22817 0.23205 Eigenvalues --- 0.24071 0.24666 0.25697 0.26238 0.26562 Eigenvalues --- 0.26823 0.28029 0.28781 0.29382 0.29937 Eigenvalues --- 0.30841 0.31538 0.32709 0.33289 0.34028 Eigenvalues --- 0.34345 0.34434 0.34656 0.34740 0.34954 Eigenvalues --- 0.35273 0.35372 0.35486 0.35583 0.35656 Eigenvalues --- 0.35693 0.35899 0.36413 0.36678 0.36802 Eigenvalues --- 0.37183 0.37543 0.38166 0.38457 0.39483 Eigenvalues --- 0.40392 0.41384 0.42256 0.42636 0.42904 Eigenvalues --- 0.44478 0.44710 0.45377 0.46477 0.47186 Eigenvalues --- 0.47792 0.48106 0.48344 0.48548 0.49822 Eigenvalues --- 0.50131 0.50999 0.51500 0.52914 0.57313 Eigenvalues --- 0.60721 0.62893 1.22110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-9.09534660D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84666 0.01538 0.14454 -0.00432 -0.00225 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 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0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02668 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13758 D105 -0.02269 0.00000 0.00000 0.00000 -0.00001 -0.02270 D106 3.10819 0.00000 0.00000 0.00000 -0.00001 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13281 D108 -0.00192 0.00000 0.00000 0.00000 -0.00001 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.952383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992576 7.929243 6.676426 2 9 0 -2.010211 10.812059 2.836349 3 9 0 2.406608 9.472996 -0.004673 4 8 0 1.072760 8.393408 4.466313 5 7 0 1.119689 11.166051 5.085619 6 7 0 2.149022 10.902417 5.922045 7 7 0 2.709439 12.540053 4.466601 8 7 0 -0.511092 7.358971 6.486018 9 7 0 3.787757 4.282301 11.980713 10 6 0 3.073338 11.750888 5.512018 11 6 0 1.474232 12.137616 4.226542 12 6 0 -0.104095 10.395686 5.143558 13 6 0 -0.064842 9.168875 4.191193 14 6 0 -1.365206 8.318848 4.371060 15 6 0 -1.373258 7.103144 3.433101 16 6 0 -1.498679 7.859553 5.799545 17 6 0 -2.208925 7.238163 8.040442 18 6 0 -0.890681 7.009081 7.765405 19 6 0 2.996810 4.745348 11.270053 20 6 0 0.109853 6.431286 8.681857 21 6 0 -0.108050 6.401630 10.064626 22 6 0 0.832817 5.846570 10.917012 23 6 0 2.017087 5.317957 10.390768 24 6 0 2.250663 5.350233 9.011746 25 6 0 1.300421 5.904114 8.168146 26 6 0 0.060049 9.652960 2.749176 27 6 0 1.185038 9.327080 1.993791 28 6 0 1.309001 9.802145 0.698349 29 6 0 0.347644 10.602826 0.104267 30 6 0 -0.780354 10.934232 0.846553 31 6 0 -0.902603 10.458343 2.140685 32 1 0 4.042188 11.806811 5.987705 33 1 0 0.810159 12.515915 3.462760 34 1 0 0.910079 7.951520 5.318851 35 1 0 -2.220231 8.956016 4.134775 36 1 0 -2.757185 7.025049 8.945909 37 1 0 -1.010840 6.829949 10.485967 38 1 0 0.658624 5.829026 11.986658 39 1 0 3.169327 4.941176 8.607093 40 1 0 1.475266 5.925654 7.098993 41 1 0 1.959301 8.707844 2.426216 42 1 0 0.479448 10.957099 -0.910798 43 1 0 -1.564424 11.557491 0.433578 44 1 0 -0.943999 11.046232 4.897748 45 1 0 -0.211451 10.060709 6.175614 46 1 0 -0.493088 6.482664 3.614049 47 1 0 -2.269037 6.500646 3.600150 48 1 0 -1.365156 7.425126 2.389386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901210 0.000000 3 F 8.727625 5.419667 0.000000 4 O 4.650485 4.243980 4.788985 0.000000 5 N 5.469763 3.870504 5.516672 2.841353 0.000000 6 N 5.987060 5.179663 6.102096 3.093965 1.352271 7 N 7.658712 5.283822 5.430546 4.457956 2.190518 8 N 2.553278 5.243211 7.423688 2.767283 4.372003 9 N 9.349255 12.644113 13.133940 8.985468 10.101828 10 C 7.263341 5.820917 6.005597 4.045797 2.083410 11 C 6.607927 3.978829 5.086522 3.773295 1.344490 12 C 4.095894 3.021565 5.801661 2.419249 1.447227 13 C 4.035430 2.884462 4.879124 1.403986 2.488337 14 C 2.848655 2.997912 5.891153 2.440966 3.846019 15 C 3.718036 3.810233 5.632217 2.952171 5.045078 16 C 1.733640 4.214200 7.179374 2.945303 4.277670 17 C 1.718209 6.316234 9.540519 4.987830 5.936240 18 C 2.539791 6.325471 8.793014 4.081112 5.338842 19 C 8.192151 11.532676 12.240034 7.956205 9.110226 20 C 3.986314 7.606301 9.485931 4.748466 6.030812 21 C 4.704678 8.678600 10.823474 6.058268 6.999826 22 C 6.078958 9.901313 11.615119 6.939414 7.898373 23 C 6.761056 10.172194 11.201842 6.741611 7.946705 24 C 6.292580 9.280200 9.915509 5.595474 7.107553 25 C 4.975561 7.967200 8.986408 4.466764 6.101034 26 C 5.264315 2.374255 3.622487 2.358096 2.978464 27 C 6.429112 3.622801 2.346781 2.645320 3.597984 28 C 7.599259 4.075309 1.344366 4.029628 4.598285 29 C 7.842091 3.614904 2.351110 4.943153 5.072193 30 C 6.921799 2.342384 3.607842 4.795047 4.651192 31 C 5.597971 1.354939 4.065015 3.684367 3.641861 32 H 8.062120 6.895804 6.635541 4.773202 3.124954 33 H 6.769490 3.354103 4.881711 4.251016 2.133451 34 H 4.132097 4.782635 5.735363 0.973936 3.229790 35 H 2.847941 2.274844 6.229762 3.357118 4.116239 36 H 2.454288 7.226765 10.619328 6.050427 6.861478 37 H 4.432644 8.681740 11.345403 6.559118 7.246011 38 H 6.777960 10.755531 12.654090 7.956328 8.736174 39 H 7.115130 9.726067 9.761232 5.784424 7.439816 40 H 4.914728 7.361769 7.994567 3.630816 5.625110 41 H 6.572031 4.511425 2.587424 2.246513 3.717547 42 H 8.876308 4.501173 2.595683 5.986473 6.034119 43 H 7.360499 2.554937 4.506249 5.764470 5.385088 44 H 4.132310 2.332597 6.142912 3.360197 2.075683 45 H 3.539579 3.866621 6.737625 2.711236 2.044945 46 H 4.209298 4.652971 5.517741 2.613269 5.167269 47 H 3.468122 4.386190 6.609938 3.937055 5.954501 48 H 4.613170 3.476663 4.914417 3.345838 5.238191 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466574 6.425999 0.000000 9 N 9.122437 11.216734 7.624807 0.000000 10 C 1.319994 1.359449 5.752020 9.906271 0.000000 11 C 2.203585 1.321106 5.646431 11.277657 2.087857 12 C 2.437079 3.601743 3.345068 9.963267 3.473963 13 C 3.301849 4.374622 2.956537 9.969842 4.273118 14 C 4.629275 5.867745 2.474656 10.037608 5.725501 15 C 5.747676 6.877246 3.182622 10.375689 6.759855 16 C 4.751816 6.433667 1.302750 8.885381 6.010698 17 C 6.075036 8.066764 2.305096 7.760352 7.393234 18 C 5.272175 7.377982 1.379617 6.862357 6.578444 19 C 8.199356 10.350216 6.482545 1.159762 9.068539 20 C 5.636115 7.864049 2.463307 5.387724 6.865004 21 C 6.520157 8.772478 3.726309 4.831176 7.711163 22 C 7.227979 9.483260 4.871052 3.508571 8.312331 23 C 7.153537 9.366631 5.079813 2.595339 8.142509 24 C 6.354788 8.518352 4.247542 3.509687 7.341203 25 C 5.545100 7.728030 2.868404 4.832473 6.662058 26 C 3.999006 4.278331 4.421830 11.311988 4.595053 27 C 4.340752 4.331487 5.189452 11.487496 4.671021 28 C 5.404002 4.863855 6.540562 12.802526 5.484697 29 C 6.097643 5.325493 7.210185 13.886446 6.163702 30 C 5.860279 5.278452 6.682706 13.750831 6.106098 31 C 4.879375 4.773913 5.351758 12.528733 5.370723 32 H 2.099123 2.151191 6.384666 9.622845 1.080776 33 H 3.231719 2.148381 6.122080 12.215319 3.147492 34 H 3.256780 5.001865 1.932129 8.131704 4.376322 35 H 5.106191 6.103857 3.316633 10.931528 6.142474 36 H 6.946122 8.964566 3.347761 7.718094 8.253493 37 H 6.884701 9.092773 4.065612 5.634830 8.101624 38 H 8.046124 10.285669 5.828036 3.490540 9.100563 39 H 6.617167 8.665916 4.887758 3.492547 7.480700 40 H 5.158229 7.225161 2.525026 5.646186 6.245452 41 H 4.131944 4.405871 4.940070 10.687240 4.474748 42 H 7.034075 6.032828 8.284961 14.889221 6.972154 43 H 6.658984 5.957902 7.441042 14.659828 6.880174 44 H 3.261387 3.970516 4.038057 10.876980 4.124665 45 H 2.518850 4.195172 2.735968 9.114979 3.753252 46 H 5.642854 6.904706 3.002740 9.652373 6.638965 47 H 6.654775 7.874668 3.486449 10.575427 7.730540 48 H 6.076239 6.861459 4.185235 11.332406 6.939976 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344162 1.553578 0.000000 14 C 4.760912 2.549590 1.563920 0.000000 15 C 5.838121 3.921386 2.560059 1.535503 0.000000 16 C 5.441907 2.967684 2.521310 1.506431 2.487558 17 C 7.219149 4.774118 4.810557 3.917155 4.684460 18 C 6.664700 4.354525 4.256960 3.669093 4.360114 19 C 10.323512 8.892462 8.891094 8.910286 9.277635 20 C 7.367059 5.318064 5.262221 4.931699 5.495494 21 C 8.335969 6.337935 6.492821 6.137822 6.787489 22 C 9.206033 7.409793 7.555139 7.334367 7.902827 23 C 9.208697 7.603680 7.589382 7.528754 7.942950 24 C 8.340838 6.779702 6.571249 6.589624 6.879446 25 C 7.377194 5.594195 5.323416 5.230140 5.568382 26 C 3.218080 2.512299 1.526221 2.538054 3.003945 27 C 3.601100 3.567186 2.532944 3.629283 3.682714 28 C 4.234368 4.702022 3.806368 4.779159 4.685935 29 C 4.540697 5.063736 4.350784 5.133803 5.127417 30 C 4.237407 4.383104 3.849034 4.427690 4.660364 31 C 3.580517 3.107859 2.563037 3.125063 3.626185 32 H 3.131378 4.460440 5.201332 6.634708 7.614299 33 H 1.080493 2.855926 3.535381 4.813793 5.836633 34 H 4.362889 2.652023 1.924587 2.492020 3.080491 35 H 4.876480 2.751059 2.166609 1.092191 2.154726 36 H 8.143442 5.732186 5.869585 4.953863 5.684401 37 H 8.574806 6.486756 6.781568 6.303529 7.067454 38 H 10.034087 8.262212 8.511596 8.263923 8.883426 39 H 8.593679 7.243138 6.916173 7.065029 7.216604 40 H 6.843935 5.128284 4.620142 4.608392 4.789503 41 H 3.903818 3.806620 2.724858 3.871187 3.833383 42 H 5.364278 6.108268 5.433628 6.185560 6.095486 43 H 4.894543 5.066188 4.698288 5.102182 5.373536 44 H 2.736691 1.090445 2.190115 2.809527 4.228167 45 H 3.309675 1.090355 2.180547 2.760733 4.197424 46 H 6.018635 4.219295 2.780686 2.169153 1.091987 47 H 6.795576 4.715974 3.511019 2.171881 1.092397 48 H 5.800416 4.242636 2.824533 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735254 6.613939 5.702599 0.000000 20 C 3.596533 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034928 2.503583 3.719742 1.400148 22 C 5.972976 4.411732 3.775513 2.453608 2.420844 23 C 6.316617 5.202923 4.267030 1.435577 2.792386 24 C 5.538275 4.939194 3.764729 2.454093 2.420860 25 C 4.155596 3.756529 2.486781 3.720525 1.399736 26 C 3.866612 6.243155 5.749482 10.262289 6.751176 27 C 4.882595 7.241861 6.556925 10.503515 7.366945 28 C 6.138316 8.535581 7.910947 11.839798 8.748545 29 C 6.585639 8.991100 8.552279 12.884211 9.541139 30 C 5.873820 8.213025 7.955469 12.697189 9.080802 31 C 4.527281 6.847129 6.598108 11.453781 7.747851 32 H 6.805693 8.010162 7.107153 8.880331 7.184566 33 H 5.698508 7.610828 7.192414 11.230181 8.046870 34 H 2.457975 4.200491 3.180653 7.074658 3.776411 35 H 2.119983 4.266777 4.328942 9.790783 5.699080 36 H 3.489963 1.079758 2.208548 6.611138 2.939760 37 H 4.822928 2.753659 2.729100 4.584933 2.160949 38 H 6.859837 5.077511 4.648855 2.674882 3.403759 39 H 6.179768 5.875614 4.633394 2.675718 3.403880 40 H 3.777947 4.022720 2.686192 4.594122 2.150692 41 H 4.904750 7.145181 6.286106 9.746346 6.909140 42 H 7.650914 10.058953 9.630192 13.903097 10.613134 43 H 6.517105 8.771337 8.654343 13.588206 9.854709 44 H 3.357950 5.096857 4.952261 9.789657 6.060348 45 H 2.577493 3.928645 3.507310 8.031146 4.422353 46 H 2.771900 4.807061 4.203446 8.591394 5.103808 47 H 2.697669 4.501526 4.416755 9.467715 5.611388 48 H 3.440310 5.716759 5.412929 10.250571 6.539003 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007198 9.044298 9.000899 7.907720 6.705044 27 C 8.681516 9.584460 9.342087 8.136496 7.060642 28 C 10.064725 10.967880 10.702911 9.477279 8.425710 29 C 10.819726 11.822555 11.684561 10.514485 9.381461 30 C 10.294141 11.397401 11.421920 10.345940 9.123455 31 C 8.937398 10.064991 10.149484 9.123999 7.869219 32 H 7.941143 8.373924 8.098964 7.351312 6.863924 33 H 9.045011 10.002327 10.063029 9.176780 8.130002 34 H 5.095207 5.981320 5.821122 4.711829 3.530258 35 H 6.793331 8.061544 8.386167 7.534946 6.162563 36 H 2.942464 4.261710 5.272140 5.280898 4.280839 37 H 1.084442 2.133519 3.385783 3.873020 3.401675 38 H 2.147060 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142656 1.083569 41 H 8.242444 9.030474 8.656140 7.397814 6.423767 42 H 11.897790 12.889510 12.723586 11.533908 10.422758 43 H 11.020936 12.176361 12.284325 11.254772 9.999577 44 H 6.997698 8.150159 8.470799 7.718500 6.494175 45 H 5.340784 6.428866 6.725147 6.024470 4.851106 46 H 6.462567 7.449558 7.319934 6.160009 4.928610 47 H 6.816826 7.974069 8.116779 7.143984 5.827818 48 H 7.844563 8.946693 8.938783 7.825278 6.543152 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384265 32 H 5.566380 5.501247 6.282220 7.050821 7.102799 33 H 3.044401 3.530874 3.905812 3.892725 3.446156 34 H 3.196980 3.608849 4.993294 5.876873 5.635209 35 H 2.757769 4.039475 4.998043 5.054795 4.098656 36 H 7.296727 8.316996 9.605643 10.030707 9.208101 37 H 8.305067 9.120011 10.488712 11.129230 10.479340 38 H 10.015580 10.600514 11.984765 12.809258 12.338384 39 H 8.135338 8.179812 9.467738 10.597841 10.570841 40 H 5.900556 6.141419 7.484856 8.489621 8.322660 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377560 2.162368 1.083405 44 H 2.750578 3.990144 4.925313 4.984215 4.056045 45 H 3.461279 4.469456 5.690260 6.121089 5.430063 46 H 3.332378 3.678593 4.771559 5.477328 5.249572 47 H 4.010721 4.743391 5.667689 5.991335 5.427260 48 H 2.669064 3.205841 3.957391 4.272380 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408501 0.000000 33 H 2.985806 4.162233 0.000000 34 H 4.435169 5.012060 4.928363 0.000000 35 H 2.823035 7.125889 4.723108 3.494266 0.000000 36 H 7.844620 8.823134 8.540519 5.240489 5.211906 37 H 9.100588 8.398608 9.218008 5.625562 6.805912 38 H 10.991415 9.119751 10.834864 7.001990 8.928490 39 H 9.425189 7.400002 9.455501 4.997890 8.072664 40 H 7.126314 6.512455 7.556196 2.755445 5.623734 41 H 3.366938 5.160060 4.110518 3.168632 4.522085 42 H 3.386794 7.810536 4.654814 6.930186 6.062212 43 H 2.135497 7.895859 3.966506 6.556835 4.571281 44 H 2.819348 5.160286 2.701153 3.632104 2.565132 45 H 4.112962 4.601916 3.798855 2.537825 3.069295 46 H 4.259639 7.385764 6.174257 2.651936 3.061315 47 H 4.434022 8.584135 6.758978 3.894323 2.513373 48 H 3.078346 7.834950 5.639172 3.746405 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726983 2.457850 0.000000 39 H 6.291333 4.956958 4.302717 0.000000 40 H 4.746937 4.297682 4.956361 2.472530 0.000000 41 H 8.220915 8.792486 10.068833 7.338610 5.459827 42 H 11.094661 12.212313 13.880692 11.576573 9.511249 43 H 9.717278 11.122348 13.085523 11.532145 9.240404 44 H 5.987083 7.000693 8.946524 8.243203 6.076072 45 H 4.834307 5.445730 7.241022 6.599346 4.560299 46 H 5.817994 6.900140 8.476690 6.381219 4.040979 47 H 5.393554 7.007566 8.908186 7.554948 5.156775 48 H 6.714596 8.126155 9.937346 8.086496 5.700597 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472771 5.981083 4.535981 0.000000 45 H 4.538766 7.176217 6.086203 1.772237 0.000000 46 H 3.518037 6.437440 6.084161 4.762074 4.409460 47 H 4.912096 6.911064 6.007940 4.909362 4.851878 48 H 3.563529 5.173840 4.576170 4.425116 4.755297 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5058233602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4633689212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000003 -0.000008 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 0.000001717 0.000000956 2 9 0.000000390 0.000001864 0.000001220 3 9 -0.000001339 -0.000000161 -0.000000446 4 8 -0.000000668 -0.000000389 -0.000000329 5 7 0.000001231 -0.000001253 0.000000487 6 7 0.000001788 -0.000000680 -0.000000473 7 7 0.000002328 -0.000001275 0.000000025 8 7 -0.000000969 0.000000581 0.000000295 9 7 -0.000000177 -0.000002870 -0.000001963 10 6 0.000001400 -0.000001521 -0.000000054 11 6 0.000001422 -0.000000056 0.000000319 12 6 0.000000300 0.000000723 0.000000546 13 6 0.000000403 0.000000486 -0.000000011 14 6 -0.000000359 0.000001516 0.000000702 15 6 -0.000001737 0.000001269 0.000000262 16 6 -0.000000017 0.000000569 0.000000260 17 6 0.000000588 0.000000895 0.000000589 18 6 -0.000000010 -0.000000120 0.000000170 19 6 -0.000000048 -0.000002624 -0.000001501 20 6 -0.000000303 -0.000000024 -0.000000086 21 6 0.000000340 -0.000000487 -0.000000611 22 6 0.000000258 -0.000001173 -0.000000413 23 6 0.000000014 -0.000001859 -0.000000819 24 6 -0.000000628 -0.000001823 -0.000001494 25 6 -0.000000361 -0.000000956 -0.000000961 26 6 -0.000000115 0.000000441 0.000000231 27 6 -0.000000530 0.000000307 -0.000000368 28 6 -0.000000718 0.000000147 0.000000095 29 6 -0.000000766 0.000000884 0.000000181 30 6 -0.000000183 0.000001637 0.000000619 31 6 -0.000000451 0.000001351 0.000000754 32 1 0.000001958 -0.000002070 -0.000000735 33 1 0.000001278 0.000000234 0.000000186 34 1 -0.000000124 -0.000000449 -0.000000218 35 1 -0.000000189 0.000001517 0.000000944 36 1 0.000000411 0.000001140 0.000000798 37 1 0.000000944 -0.000000189 0.000000170 38 1 0.000000746 -0.000001301 -0.000000511 39 1 -0.000000846 -0.000002209 -0.000001579 40 1 -0.000000856 -0.000000935 -0.000000659 41 1 -0.000000895 -0.000000253 -0.000000444 42 1 -0.000000799 0.000001027 0.000000389 43 1 -0.000000108 0.000001878 0.000001219 44 1 0.000001189 0.000000537 0.000000845 45 1 0.000001169 0.000000285 0.000000645 46 1 -0.000001467 0.000000513 -0.000000111 47 1 -0.000001594 0.000001778 0.000000459 48 1 -0.000001762 0.000001381 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000670 RMS 0.000000162 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= -4.55D-13 DEPred=-1.95D-11 R= 2.33D-02 Trust test= 2.33D-02 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00022 0.00085 0.00236 Eigenvalues --- 0.00355 0.00405 0.00516 0.00867 0.01126 Eigenvalues --- 0.01249 0.01368 0.01556 0.01648 0.01677 Eigenvalues --- 0.01762 0.01860 0.01985 0.02041 0.02083 Eigenvalues --- 0.02118 0.02126 0.02164 0.02204 0.02217 Eigenvalues --- 0.02267 0.02323 0.02448 0.02492 0.02662 Eigenvalues --- 0.02915 0.03067 0.03284 0.03436 0.03749 Eigenvalues --- 0.04078 0.04293 0.04647 0.04949 0.05096 Eigenvalues --- 0.05214 0.05417 0.05511 0.05748 0.06389 Eigenvalues --- 0.06779 0.07754 0.07810 0.08619 0.10392 Eigenvalues --- 0.10926 0.11185 0.11575 0.12097 0.12702 Eigenvalues --- 0.12982 0.13354 0.14006 0.14186 0.14810 Eigenvalues --- 0.15019 0.15111 0.15592 0.15776 0.15852 Eigenvalues --- 0.16061 0.16215 0.16663 0.16946 0.18111 Eigenvalues --- 0.18685 0.19283 0.20384 0.20986 0.21266 Eigenvalues --- 0.21616 0.21936 0.22368 0.22490 0.23062 Eigenvalues --- 0.24030 0.24122 0.24362 0.24895 0.25545 Eigenvalues --- 0.26353 0.26748 0.27751 0.28711 0.29289 Eigenvalues --- 0.30011 0.30887 0.32253 0.32495 0.33399 Eigenvalues --- 0.34178 0.34384 0.34458 0.34553 0.34703 Eigenvalues --- 0.34995 0.35099 0.35249 0.35376 0.35566 Eigenvalues --- 0.35608 0.35710 0.35868 0.36006 0.36223 Eigenvalues --- 0.37197 0.37703 0.37834 0.38286 0.38944 Eigenvalues --- 0.39121 0.40331 0.41744 0.42009 0.42941 Eigenvalues --- 0.43889 0.44250 0.44883 0.46217 0.46661 Eigenvalues --- 0.46904 0.47916 0.48363 0.48692 0.49192 Eigenvalues --- 0.49736 0.51576 0.52456 0.54066 0.57280 Eigenvalues --- 0.59285 0.63824 1.26102 Eigenvalue 1 is 5.01D-09 Eigenvector: D56 D55 D76 D54 D65 1 0.22602 0.21876 -0.21143 0.21101 0.20216 D62 D66 D61 D60 D67 1 0.18535 0.18002 0.17808 0.17034 0.16939 Eigenvalue 2 is 2.71D-06 Eigenvector: D64 D68 D66 D63 D67 1 -0.27161 -0.26917 -0.26629 -0.25546 -0.25303 D65 D6 D5 D7 D105 1 -0.25015 0.22833 0.22060 0.21919 -0.13644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-1.76217596D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35676 0.59835 -0.00291 0.04682 0.00097 Iteration 1 RMS(Cart)= 0.00026694 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 3.27610 0.00000 0.00000 -0.00001 -0.00001 3.27609 R2 3.24694 0.00000 0.00000 -0.00003 -0.00003 3.24691 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56048 R4 2.54048 0.00000 0.00000 -0.00001 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00002 0.00002 2.65317 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 -0.00004 -0.00004 2.55538 R8 2.54072 0.00000 0.00000 0.00003 0.00003 2.54074 R9 2.73486 0.00000 0.00000 -0.00008 -0.00008 2.73479 R10 2.49443 0.00000 0.00000 -0.00009 -0.00009 2.49434 R11 2.56899 0.00000 0.00000 0.00010 0.00010 2.56909 R12 2.49653 0.00000 0.00000 0.00002 0.00002 2.49655 R13 2.46184 0.00000 0.00000 0.00005 0.00005 2.46190 R14 2.60710 0.00000 0.00000 0.00003 0.00003 2.60713 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00001 0.00001 2.93584 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R21 2.95538 0.00000 0.00000 0.00004 0.00004 2.95542 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90168 0.00000 0.00000 -0.00004 -0.00004 2.90164 R24 2.84674 0.00000 0.00000 0.00002 0.00003 2.84677 R25 2.06394 0.00000 0.00000 -0.00003 -0.00003 2.06392 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 -0.00001 -0.00002 2.06432 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58132 0.00000 0.00000 0.00001 0.00001 2.58133 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00002 0.00001 2.78683 R32 2.71285 0.00000 0.00000 -0.00008 -0.00008 2.71277 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R37 2.64485 0.00000 0.00000 -0.00004 -0.00004 2.64480 R38 2.04823 0.00000 0.00000 -0.00002 -0.00001 2.04822 R39 2.64379 0.00000 0.00000 -0.00003 -0.00003 2.64376 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61943 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00002 0.00002 2.61797 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61727 0.00000 0.00000 -0.00004 -0.00004 2.61723 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 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0.00082 0.00000 0.00000 -0.00006 -0.00006 0.00076 D123 -0.00869 0.00000 0.00000 -0.00012 -0.00012 -0.00881 D124 -3.13976 0.00000 0.00000 -0.00002 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001365 0.000006 NO RMS Displacement 0.000267 0.000004 NO Predicted change in Energy=-2.677949D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992523 7.929626 6.676477 2 9 0 -2.010091 10.812224 2.836518 3 9 0 2.406628 9.473036 -0.004639 4 8 0 1.072808 8.393377 4.466341 5 7 0 1.119593 11.166028 5.085604 6 7 0 2.149129 10.902425 5.921751 7 7 0 2.709007 12.540325 4.466390 8 7 0 -0.511165 7.358792 6.485944 9 7 0 3.787821 4.282219 11.980494 10 6 0 3.073248 11.750994 5.511633 11 6 0 1.473794 12.137743 4.226534 12 6 0 -0.104096 10.395598 5.143684 13 6 0 -0.064811 9.168843 4.191245 14 6 0 -1.365179 8.318754 4.370967 15 6 0 -1.372907 7.102978 3.433131 16 6 0 -1.498720 7.859530 5.799481 17 6 0 -2.208912 7.238584 8.040515 18 6 0 -0.890751 7.009091 7.765400 19 6 0 2.996712 4.745305 11.270030 20 6 0 0.109737 6.431183 8.681843 21 6 0 -0.108045 6.401687 10.064637 22 6 0 0.832840 5.846648 10.917018 23 6 0 2.017000 5.317857 10.390766 24 6 0 2.250463 5.349931 9.011738 25 6 0 1.300231 5.903824 8.168138 26 6 0 0.060100 9.652979 2.749255 27 6 0 1.185060 9.327059 1.993837 28 6 0 1.309049 9.802199 0.698414 29 6 0 0.347761 10.602994 0.104424 30 6 0 -0.780263 10.934344 0.846691 31 6 0 -0.902534 10.458410 2.140807 32 1 0 4.042198 11.806981 5.987096 33 1 0 0.809524 12.515986 3.462893 34 1 0 0.910085 7.951267 5.318756 35 1 0 -2.220228 8.955811 4.134527 36 1 0 -2.757186 7.025772 8.946044 37 1 0 -1.010731 6.830151 10.486045 38 1 0 0.658746 5.829299 11.986676 39 1 0 3.169060 4.940756 8.607067 40 1 0 1.475038 5.925226 7.098980 41 1 0 1.959280 8.707746 2.426247 42 1 0 0.479563 10.957311 -0.910628 43 1 0 -1.564323 11.557622 0.433720 44 1 0 -0.944070 11.046078 4.897952 45 1 0 -0.211315 10.060541 6.175734 46 1 0 -0.492629 6.482680 3.614206 47 1 0 -2.268565 6.500315 3.600188 48 1 0 -1.364796 7.424880 2.389387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901003 0.000000 3 F 8.727558 5.419686 0.000000 4 O 4.650450 4.243985 4.788987 0.000000 5 N 5.469431 3.870205 5.516634 2.841350 0.000000 6 N 5.986964 5.179374 6.101766 3.093866 1.352248 7 N 7.658360 5.283248 5.430450 4.458063 2.190515 8 N 2.553290 5.243212 7.423692 2.767333 4.372113 9 N 9.349291 12.643933 13.133761 8.985288 10.101771 10 C 7.263146 5.820469 6.005224 4.045736 2.083375 11 C 6.607455 3.978266 5.086616 3.773404 1.344504 12 C 4.095545 3.021491 5.801730 2.419253 1.447186 13 C 4.035287 2.884458 4.879137 1.403995 2.488261 14 C 2.848693 2.997971 5.891080 2.440993 3.846006 15 C 3.718306 3.810571 5.632080 2.951979 5.044958 16 C 1.733634 4.214149 7.179342 2.945337 4.277629 17 C 1.718192 6.316013 9.540466 4.987781 5.935930 18 C 2.539800 6.325395 8.793022 4.081128 5.338812 19 C 8.192165 11.532550 12.240008 7.956131 9.110236 20 C 3.986332 7.606249 9.485966 4.748492 6.030879 21 C 4.704725 8.678498 10.823451 6.058231 6.999772 22 C 6.079012 9.901196 11.615080 6.939355 7.898318 23 C 6.761109 10.172128 11.201864 6.741597 7.946772 24 C 6.292629 9.280210 9.915615 5.595540 7.107769 25 C 4.975607 7.967233 8.986527 4.466867 6.101266 26 C 5.264174 2.374269 3.622500 2.358084 2.978316 27 C 6.429008 3.622818 2.346794 2.645305 3.597932 28 C 7.599164 4.075331 1.344363 4.029623 4.598191 29 C 7.841956 3.614911 2.351092 4.943118 5.071970 30 C 6.921620 2.342392 3.607833 4.795023 4.650969 31 C 5.597777 1.354947 4.065027 3.684352 3.641641 32 H 8.062036 6.895352 6.635003 4.773119 3.124921 33 H 6.768854 3.353413 4.882013 4.251133 2.133476 34 H 4.132098 4.782678 5.735325 0.973936 3.230006 35 H 2.847983 2.274918 6.229607 3.357159 4.116310 36 H 2.454235 7.226457 10.619266 6.050367 6.861059 37 H 4.432736 8.681641 11.345379 6.559089 7.245886 38 H 6.778004 10.755353 12.653993 7.956216 8.736009 39 H 7.115169 9.726097 9.761370 5.784503 7.440096 40 H 4.914797 7.361892 7.994761 3.631025 5.625480 41 H 6.571932 4.511436 2.587469 2.246474 3.717581 42 H 8.876172 4.501170 2.595663 5.986442 6.033904 43 H 7.360308 2.554949 4.506229 5.764454 5.384865 44 H 4.131778 2.332509 6.143047 3.360195 2.075645 45 H 3.539303 3.866650 6.737639 2.711168 2.044944 46 H 4.209588 4.653218 5.517604 2.612947 5.167013 47 H 3.468516 4.386634 6.609786 3.936836 5.954406 48 H 4.613394 3.477129 4.914259 3.345689 5.238125 6 7 8 9 10 6 N 0.000000 7 N 2.261472 0.000000 8 N 4.466857 6.426227 0.000000 9 N 9.122543 11.217036 7.624741 0.000000 10 C 1.319947 1.359502 5.752281 9.906532 0.000000 11 C 2.203599 1.321119 5.646536 11.277760 2.087895 12 C 2.437065 3.601684 3.345080 9.963052 3.473902 13 C 3.301741 4.374548 2.956545 9.969667 4.272978 14 C 4.629325 5.867688 2.474671 10.037526 5.725471 15 C 5.747501 6.877092 3.182405 10.375317 6.759624 16 C 4.751943 6.433656 1.302779 8.885358 6.010759 17 C 6.074983 8.066521 2.305100 7.760434 7.393125 18 C 5.272378 7.378094 1.379632 6.862353 6.578632 19 C 8.199550 10.350586 6.482515 1.159768 9.068885 20 C 5.636420 7.864341 2.463322 5.387712 6.865349 21 C 6.520351 8.772629 3.726339 4.831193 7.711391 22 C 7.228153 9.483455 4.871073 3.508608 8.312576 23 C 7.153807 9.367024 5.079830 2.595301 8.142902 24 C 6.355192 8.518932 4.247558 3.509557 7.341751 25 C 5.545529 7.728566 2.868426 4.832366 6.662582 26 C 3.998736 4.278087 4.421818 11.311796 4.594720 27 C 4.340474 4.331398 5.189439 11.487301 4.670717 28 C 5.403655 4.863627 6.540559 12.802336 5.484275 29 C 6.097202 5.324986 7.210159 13.886225 6.163123 30 C 5.859914 5.277917 6.682675 13.750626 6.105583 31 C 4.879071 4.773462 5.351730 12.528536 5.370296 32 H 2.099095 2.151217 6.385010 9.623283 1.080770 33 H 3.231734 2.148403 6.122067 12.215346 3.147537 34 H 3.257018 5.002209 1.932177 8.131545 4.376573 35 H 5.106344 6.103788 3.316703 10.931528 6.142503 36 H 6.945986 8.964199 3.347776 7.718295 8.253294 37 H 6.884832 9.092787 4.065690 5.634841 8.101750 38 H 8.046189 10.285724 5.828044 3.490646 9.100685 39 H 6.617604 8.666620 4.887752 3.492355 7.481326 40 H 5.158757 7.225838 2.525060 5.646026 6.246079 41 H 4.131732 4.406012 4.940032 10.687024 4.474582 42 H 7.033624 6.032303 8.284935 14.889004 6.971554 43 H 6.658640 5.957305 7.441016 14.659635 6.879654 44 H 3.261392 3.970389 4.037971 10.876718 4.124603 45 H 2.518922 4.195171 2.735981 9.114677 3.753266 46 H 5.642499 6.904473 3.002464 9.651894 6.638586 47 H 6.654641 7.874532 3.486118 10.574936 7.730343 48 H 6.076066 6.861311 4.185072 11.332039 6.939734 11 12 13 14 15 11 C 0.000000 12 C 2.523087 0.000000 13 C 3.344088 1.553581 0.000000 14 C 4.760809 2.549648 1.563940 0.000000 15 C 5.837984 3.921380 2.560010 1.535483 0.000000 16 C 5.441793 2.967606 2.521273 1.506444 2.487532 17 C 7.218763 4.773743 4.810400 3.917172 4.684579 18 C 6.664662 4.354384 4.256911 3.669125 4.360028 19 C 10.323675 8.892297 8.890996 8.910259 9.277348 20 C 7.367175 5.317978 5.262198 4.931730 5.495319 21 C 8.335947 6.337754 6.492747 6.137868 6.787383 22 C 9.206046 7.409602 7.555050 7.334398 7.902674 23 C 9.208891 7.603577 7.589341 7.528778 7.942721 24 C 8.341210 6.779716 6.571281 6.589654 6.879160 25 C 7.377541 5.594238 5.323473 5.230183 5.568118 26 C 3.217909 2.512316 1.526213 2.538016 3.003948 27 C 3.601146 3.567244 2.532945 3.629207 3.682567 28 C 4.234329 4.702076 3.806376 4.779095 4.685868 29 C 4.540396 5.063726 4.350760 5.133741 5.127485 30 C 4.237013 4.383103 3.849013 4.427635 4.660500 31 C 3.580134 3.107848 2.563018 3.125025 3.626331 32 H 3.131401 4.460392 5.201190 6.634706 7.614049 33 H 1.080495 2.855836 3.535297 4.813593 5.836484 34 H 4.363175 2.652163 1.924628 2.492023 3.080135 35 H 4.876367 2.751254 2.166661 1.092178 2.154739 36 H 8.142925 5.731716 5.869391 4.953870 5.684576 37 H 8.574665 6.486542 6.781501 6.303630 7.067475 38 H 10.033971 8.261934 8.511453 8.263939 8.883299 39 H 8.594162 7.243195 6.916222 7.065037 7.216251 40 H 6.844436 5.128457 4.620293 4.608456 4.789190 41 H 3.904051 3.806682 2.724843 3.871082 3.833088 42 H 5.363986 6.108262 5.433605 6.185490 6.095553 43 H 4.894092 5.066193 4.698275 5.102140 5.373729 44 H 2.736531 1.090442 2.190102 2.809509 4.228196 45 H 3.309643 1.090360 2.180547 2.760871 4.197422 46 H 6.018430 4.219146 2.780552 2.169147 1.091992 47 H 6.795452 4.715988 3.510971 2.171849 1.092389 48 H 5.800326 4.242721 2.824545 2.173860 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431497 0.000000 18 C 2.226591 1.365980 0.000000 19 C 7.735258 6.613980 5.702590 0.000000 20 C 3.596571 2.537584 1.474728 4.227945 0.000000 21 C 4.717079 3.034981 2.503609 3.719689 1.400149 22 C 5.973027 4.411804 3.775545 2.453552 2.420860 23 C 6.316667 5.202999 4.267064 1.435534 2.792411 24 C 5.538326 4.939262 3.764757 2.454047 2.420877 25 C 4.155653 3.756589 2.486809 3.720477 1.399742 26 C 3.866556 6.243008 5.749432 10.262191 6.751151 27 C 4.882544 7.241760 6.556898 10.503443 7.366943 28 C 6.138274 8.535492 7.910933 11.839740 8.748557 29 C 6.585572 8.990961 8.552228 12.884107 9.541110 30 C 5.873737 8.212842 7.955397 12.697076 9.080758 31 C 4.527197 6.846931 6.598029 11.453664 7.747800 32 H 6.805831 8.010191 7.107468 8.880862 7.185062 33 H 5.698264 7.610292 7.192245 11.230257 8.046861 34 H 2.458018 4.200480 3.180688 7.074593 3.776450 35 H 2.120018 4.266818 4.329026 9.790823 5.699172 36 H 3.489950 1.079758 2.208569 6.611262 2.939828 37 H 4.823032 2.753738 2.729162 4.584846 2.160964 38 H 6.859874 5.077571 4.648873 2.674830 3.403761 39 H 6.179801 5.875676 4.633409 2.675683 3.403883 40 H 3.778024 4.022796 2.686231 4.594058 2.150697 41 H 4.904685 7.145087 6.286069 9.746266 6.909127 42 H 7.650844 10.058816 9.630143 13.903002 10.613110 43 H 6.517022 8.771141 8.654269 13.588094 9.854663 44 H 3.357750 5.096327 4.952007 9.789428 6.060166 45 H 2.577485 3.928263 3.507139 8.030880 4.422206 46 H 2.771888 4.807206 4.203335 8.591020 5.103572 47 H 2.697595 4.501678 4.416584 9.467295 5.611089 48 H 3.440290 5.716860 5.412866 10.250302 6.538860 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407667 1.399570 0.000000 24 C 2.788790 2.426207 1.399019 0.000000 25 C 2.414088 2.788919 2.407735 1.386145 0.000000 26 C 8.007121 9.044205 9.000857 7.907755 6.705101 27 C 8.681459 9.584387 9.342068 8.136557 7.060722 28 C 10.064680 10.967818 10.702906 9.477357 8.425805 29 C 10.819639 11.822450 11.684514 10.514522 9.381518 30 C 10.294046 11.397291 11.421863 10.345963 9.123496 31 C 8.937299 10.064878 10.149423 9.124014 7.869254 32 H 7.941541 8.374347 8.099535 7.352025 6.864590 33 H 9.044867 10.002230 10.063125 9.177054 8.130241 34 H 5.095211 5.981299 5.821116 4.711865 3.530328 35 H 6.793458 8.061656 8.386258 7.535027 6.162651 36 H 2.942564 4.261849 5.272290 5.281033 4.280951 37 H 1.084439 2.133488 3.385744 3.872986 3.401664 38 H 2.147051 1.083871 2.157164 3.407876 3.872762 39 H 3.872757 3.407996 2.156625 1.083975 2.147714 40 H 3.395334 3.872468 3.390940 2.142636 1.083566 41 H 8.242375 9.030390 8.656110 7.397864 6.423834 42 H 11.897707 12.889410 12.723547 11.533955 10.422822 43 H 11.020843 12.176254 12.284270 11.254794 9.999616 44 H 6.997425 8.149887 8.470623 7.718443 6.494135 45 H 5.340548 6.428603 6.724949 6.024377 4.851057 46 H 6.462394 7.449327 7.319619 6.159629 4.928257 47 H 6.816647 7.973832 8.116416 7.143519 5.827373 48 H 7.844476 8.946559 8.938577 7.825026 6.542931 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405845 1.385371 0.000000 29 C 2.824962 2.428778 1.384980 0.000000 30 C 2.442919 2.786001 2.380958 1.390393 0.000000 31 C 1.394845 2.378992 2.720700 2.393950 1.384268 32 H 5.566007 5.500851 6.281673 7.050125 7.102209 33 H 3.044293 3.531063 3.905958 3.892566 3.445798 34 H 3.196972 3.608808 4.993263 5.876829 5.635192 35 H 2.757701 4.039352 4.997903 5.054652 4.098531 36 H 7.296541 8.316875 9.605531 10.030527 9.207860 37 H 8.304996 9.119958 10.488668 11.129146 10.479249 38 H 10.015430 10.600384 11.984644 12.809089 12.338212 39 H 8.135394 8.179897 9.467844 10.597905 10.570888 40 H 5.900703 6.141582 7.485033 8.489763 8.322785 41 H 2.145853 1.081639 2.146167 3.402913 3.867535 42 H 3.907937 3.404609 2.147404 1.083163 2.162374 43 H 3.410002 3.868912 3.377548 2.162363 1.083407 44 H 2.750633 3.990251 4.925434 4.984281 4.056110 45 H 3.461290 4.469465 5.690279 6.121080 5.430094 46 H 3.332333 3.678413 4.771487 5.477391 5.249684 47 H 4.010743 4.743244 5.667632 5.991453 5.427467 48 H 2.669130 3.205699 3.957332 4.272507 3.877876 31 32 33 34 35 31 C 0.000000 32 H 6.408038 0.000000 33 H 2.985410 4.162267 0.000000 34 H 4.435168 5.012318 4.928589 0.000000 35 H 2.822949 7.125949 4.722852 3.494333 0.000000 36 H 7.844361 8.823092 8.539837 5.240481 5.211916 37 H 9.100493 8.398897 9.217739 5.625594 6.806107 38 H 10.991242 9.120054 10.834638 7.001934 8.928594 39 H 9.425227 7.400789 9.455900 4.997913 8.072713 40 H 7.126436 6.513189 7.556596 2.755578 5.623825 41 H 3.366939 5.159792 4.110871 3.168545 4.521951 42 H 3.386790 7.809794 4.654678 6.930142 6.062051 43 H 2.135504 7.895266 3.966043 6.556833 4.571171 44 H 2.819385 5.160239 2.700946 3.632193 2.565271 45 H 4.112994 4.601957 3.798792 2.537910 3.069639 46 H 4.259736 7.385353 6.174081 2.651386 3.061324 47 H 4.434225 8.583924 6.758830 3.893913 2.513427 48 H 3.078600 7.834660 5.639099 3.746114 2.474071 36 37 38 39 40 36 H 0.000000 37 H 2.336659 0.000000 38 H 4.727110 2.457793 0.000000 39 H 6.291469 4.956916 4.302667 0.000000 40 H 4.747059 4.297691 4.956320 2.472492 0.000000 41 H 8.220818 8.792421 10.068696 7.338686 5.459976 42 H 11.094482 12.212230 13.880527 11.576650 9.511396 43 H 9.717008 11.122260 13.085354 11.532191 9.240524 44 H 5.986427 7.000377 8.946162 8.243199 6.076161 45 H 4.833830 5.445482 7.240681 6.599282 4.560373 46 H 5.818219 6.900097 8.476486 6.380764 4.040559 47 H 5.393796 7.007565 8.908006 7.554390 5.156242 48 H 6.714744 8.126188 9.937230 8.086177 5.700341 41 42 43 44 45 41 H 0.000000 42 H 4.287754 0.000000 43 H 4.950528 2.518951 0.000000 44 H 4.472870 5.981154 4.536050 0.000000 45 H 4.538743 7.176212 6.086263 1.772270 0.000000 46 H 3.517673 6.437514 6.084328 4.761975 4.409269 47 H 4.911777 6.911185 6.008231 4.909424 4.851899 48 H 3.563226 5.173956 4.576461 4.425266 4.755381 46 47 48 46 H 0.000000 47 H 1.776078 0.000000 48 H 1.774428 1.771344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320537 0.0729778 0.0655369 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5252277138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4827722209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000288 0.000110 -0.000071 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3673 3572. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3673 3572. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543455 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001328 0.000009341 -0.000005558 2 9 0.000002985 -0.000005267 -0.000002314 3 9 0.000000574 -0.000001032 -0.000000365 4 8 -0.000005313 0.000000330 -0.000000386 5 7 -0.000006702 0.000025468 -0.000020749 6 7 -0.000014398 -0.000030693 0.000016683 7 7 0.000001245 -0.000032536 0.000012499 8 7 -0.000025906 0.000002132 -0.000006628 9 7 -0.000013029 0.000004339 -0.000002209 10 6 0.000014031 0.000057919 -0.000037152 11 6 0.000031740 -0.000001599 0.000022660 12 6 -0.000009524 -0.000024121 -0.000001911 13 6 -0.000004658 -0.000007031 -0.000000743 14 6 0.000026117 -0.000009550 0.000024500 15 6 -0.000003077 -0.000002853 -0.000008621 16 6 0.000018351 -0.000006924 0.000013784 17 6 -0.000000084 -0.000009736 0.000006468 18 6 0.000004154 0.000011750 -0.000008818 19 6 0.000039542 -0.000025198 0.000009478 20 6 0.000006688 0.000002200 0.000004531 21 6 -0.000004491 0.000002907 0.000002039 22 6 -0.000014356 0.000007218 -0.000001518 23 6 -0.000011993 0.000004180 -0.000002667 24 6 0.000000792 0.000001890 -0.000013683 25 6 -0.000006091 -0.000001521 -0.000005676 26 6 0.000001728 -0.000000738 -0.000003329 27 6 0.000001414 0.000001053 -0.000002047 28 6 0.000009208 -0.000007555 0.000020612 29 6 -0.000017797 0.000000657 -0.000017742 30 6 -0.000002173 0.000006237 0.000006687 31 6 -0.000000749 0.000011001 -0.000003194 32 1 0.000005117 -0.000002306 0.000001292 33 1 0.000001237 0.000002729 0.000005099 34 1 -0.000004139 0.000005258 0.000001592 35 1 -0.000004336 0.000007189 0.000000474 36 1 0.000003622 -0.000002759 0.000002784 37 1 -0.000003191 0.000001214 -0.000002991 38 1 -0.000002148 -0.000002757 0.000004666 39 1 0.000002859 -0.000004866 -0.000003838 40 1 -0.000001706 0.000000003 -0.000003877 41 1 -0.000003314 0.000002948 -0.000004352 42 1 0.000000178 0.000002072 0.000001247 43 1 0.000001570 0.000003279 0.000002908 44 1 -0.000001212 0.000001492 0.000004514 45 1 -0.000000936 0.000002653 -0.000002807 46 1 -0.000004226 0.000004550 -0.000001598 47 1 -0.000007300 -0.000000804 -0.000002249 48 1 -0.000001630 -0.000002166 0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057919 RMS 0.000011656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040279 RMS 0.000006846 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= 2.65D-08 DEPred=-2.68D-10 R=-9.91D+01 Trust test=-9.91D+01 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00107 0.00164 0.00312 Eigenvalues --- 0.00380 0.00433 0.00524 0.00843 0.01094 Eigenvalues --- 0.01267 0.01439 0.01571 0.01619 0.01658 Eigenvalues --- 0.01788 0.01859 0.01995 0.02022 0.02082 Eigenvalues --- 0.02099 0.02112 0.02160 0.02176 0.02215 Eigenvalues --- 0.02247 0.02312 0.02369 0.02482 0.02545 Eigenvalues --- 0.02948 0.03079 0.03108 0.03535 0.04005 Eigenvalues --- 0.04149 0.04418 0.04724 0.04854 0.04968 Eigenvalues --- 0.05319 0.05407 0.05558 0.05837 0.06269 Eigenvalues --- 0.07102 0.07564 0.07942 0.08789 0.10355 Eigenvalues --- 0.10973 0.11417 0.12133 0.12313 0.12620 Eigenvalues --- 0.12946 0.13238 0.13970 0.14408 0.14733 Eigenvalues --- 0.15131 0.15319 0.15685 0.15868 0.15934 Eigenvalues --- 0.16087 0.16375 0.16689 0.17607 0.18608 Eigenvalues --- 0.18910 0.20215 0.20419 0.20998 0.21509 Eigenvalues --- 0.21937 0.22195 0.22554 0.22574 0.23112 Eigenvalues --- 0.23718 0.24272 0.24428 0.25241 0.25625 Eigenvalues --- 0.26331 0.27022 0.28443 0.28551 0.29515 Eigenvalues --- 0.30986 0.31386 0.32011 0.33079 0.33860 Eigenvalues --- 0.34163 0.34376 0.34564 0.34674 0.34759 Eigenvalues --- 0.35112 0.35250 0.35324 0.35447 0.35608 Eigenvalues --- 0.35696 0.35845 0.35891 0.36065 0.36509 Eigenvalues --- 0.36713 0.37613 0.38018 0.38333 0.39469 Eigenvalues --- 0.40071 0.40964 0.41259 0.42277 0.43318 Eigenvalues --- 0.43986 0.44253 0.44768 0.45785 0.46415 Eigenvalues --- 0.47124 0.47906 0.48227 0.48683 0.48967 Eigenvalues --- 0.50131 0.51045 0.52548 0.53296 0.56333 Eigenvalues --- 0.59670 0.63322 1.23447 Eigenvalue 1 is 1.42D-08 Eigenvector: D59 D57 D62 D56 D58 1 -0.26912 -0.25638 -0.24962 -0.24376 -0.23690 D60 D54 D61 D55 D32 1 -0.23688 -0.23102 -0.21741 -0.21154 -0.17083 Eigenvalue 2 is 4.28D-06 Eigenvector: D68 D64 D5 D66 D6 1 -0.26553 -0.25094 0.24854 -0.24265 0.23556 D7 D67 D76 D63 D65 1 0.23467 -0.19711 0.19105 -0.18252 -0.17423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-2.05647146D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00562 0.43882 0.26848 -0.00613 0.29321 Iteration 1 RMS(Cart)= 0.00018595 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 3.27609 0.00000 0.00001 -0.00001 0.00000 3.27610 R2 3.24691 0.00000 0.00003 0.00001 0.00004 3.24696 R3 2.56048 -0.00001 -0.00001 0.00000 -0.00002 2.56046 R4 2.54048 0.00000 0.00001 0.00001 0.00001 2.54049 R5 2.65317 -0.00001 -0.00002 0.00001 -0.00001 2.65316 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55538 0.00001 0.00004 0.00000 0.00004 2.55542 R8 2.54074 0.00000 -0.00002 0.00000 -0.00003 2.54071 R9 2.73479 0.00003 0.00008 0.00000 0.00007 2.73486 R10 2.49434 0.00004 0.00009 0.00000 0.00009 2.49442 R11 2.56909 -0.00004 -0.00010 0.00000 -0.00010 2.56898 R12 2.49655 -0.00001 -0.00002 0.00000 -0.00002 2.49653 R13 2.46190 -0.00003 -0.00005 0.00000 -0.00005 2.46184 R14 2.60713 -0.00001 -0.00003 0.00001 -0.00002 2.60711 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 -0.00001 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00001 0.00000 0.00000 2.06064 R20 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R21 2.95542 0.00000 -0.00004 0.00002 -0.00002 2.95540 R22 2.88412 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90164 0.00001 0.00004 -0.00002 0.00002 2.90166 R24 2.84677 -0.00001 -0.00003 -0.00001 -0.00003 2.84674 R25 2.06392 0.00001 0.00003 0.00000 0.00002 2.06394 R26 2.06357 0.00000 -0.00001 0.00000 0.00000 2.06356 R27 2.06432 0.00001 0.00001 0.00000 0.00001 2.06433 R28 2.06412 0.00000 -0.00001 0.00000 -0.00001 2.06411 R29 2.58133 -0.00001 -0.00001 0.00000 -0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04045 R31 2.78683 -0.00001 -0.00002 0.00000 -0.00001 2.78682 R32 2.71277 0.00003 0.00008 0.00000 0.00008 2.71284 R33 2.64590 0.00000 0.00000 0.00001 0.00000 2.64590 R34 2.64513 0.00000 -0.00001 0.00000 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R37 2.64480 0.00002 0.00004 0.00000 0.00004 2.64484 R38 2.04822 0.00001 0.00001 0.00000 0.00001 2.04823 R39 2.64376 0.00002 0.00003 -0.00001 0.00002 2.64379 R40 2.61943 0.00000 0.00000 0.00001 0.00001 2.61945 R41 2.04842 0.00001 0.00001 0.00000 0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63372 0.00000 -0.00001 0.00000 -0.00001 2.63371 R44 2.63588 0.00000 0.00001 0.00001 0.00001 2.63589 R45 2.61797 -0.00001 -0.00002 0.00000 -0.00002 2.61795 R46 2.04400 -0.00001 -0.00001 0.00000 -0.00001 2.04399 R47 2.61723 0.00002 0.00004 0.00000 0.00004 2.61727 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 1.86172 -0.00001 -0.00005 -0.00001 -0.00006 1.86166 A3 1.91283 -0.00002 -0.00003 0.00000 -0.00003 1.91279 A4 2.11201 0.00000 -0.00006 0.00001 -0.00005 2.11197 A5 2.25642 0.00002 0.00009 -0.00001 0.00007 2.25650 A6 1.78809 -0.00001 -0.00002 0.00000 -0.00002 1.78807 A7 1.78561 0.00001 0.00002 0.00000 0.00001 1.78562 A8 1.95792 0.00000 0.00001 0.00000 0.00001 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12268 0.00000 -0.00003 0.00000 -0.00003 2.12265 A11 2.15120 0.00000 0.00003 0.00000 0.00003 2.15123 A12 1.92895 0.00002 0.00003 0.00000 0.00004 1.92899 A13 2.14435 -0.00001 -0.00002 0.00000 -0.00001 2.14433 A14 2.20986 -0.00001 -0.00002 -0.00001 -0.00002 2.20984 A15 1.95453 0.00002 0.00005 0.00003 0.00009 1.95462 A16 1.90152 0.00000 0.00000 -0.00002 -0.00002 1.90150 A17 1.85951 -0.00001 -0.00004 0.00004 0.00000 1.85951 A18 1.93089 0.00000 0.00002 -0.00003 -0.00001 1.93088 A19 1.91784 0.00000 0.00001 -0.00001 0.00000 1.91783 A20 1.89743 0.00000 -0.00005 -0.00001 -0.00005 1.89738 A21 1.91400 0.00000 0.00001 0.00000 0.00001 1.91401 A22 1.92941 0.00000 0.00000 -0.00001 -0.00001 1.92940 A23 1.86922 0.00000 0.00001 -0.00001 0.00001 1.86923 A24 1.91530 0.00000 -0.00005 0.00000 -0.00005 1.91525 A25 1.90796 0.00000 -0.00002 0.00001 -0.00002 1.90795 A26 1.92735 0.00000 0.00005 0.00001 0.00006 1.92741 A27 1.94376 0.00001 0.00006 -0.00001 0.00005 1.94381 A28 1.92663 0.00000 0.00007 0.00000 0.00007 1.92670 A29 1.88495 0.00000 -0.00006 0.00000 -0.00006 1.88490 A30 1.91491 0.00000 0.00002 0.00000 0.00002 1.91493 A31 1.90253 0.00000 -0.00005 0.00001 -0.00005 1.90248 A32 1.88988 0.00000 -0.00005 0.00000 -0.00004 1.88984 A33 1.92243 0.00000 -0.00001 0.00001 -0.00001 1.92243 A34 1.92575 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92864 0.00000 0.00001 0.00001 0.00002 1.92866 A36 1.89885 0.00000 0.00002 -0.00001 0.00001 1.89886 A37 1.89639 0.00000 -0.00001 -0.00001 -0.00002 1.89637 A38 1.89105 0.00000 -0.00003 0.00001 -0.00002 1.89103 A39 1.98467 0.00000 0.00001 0.00001 0.00001 1.98468 A40 2.14571 0.00000 -0.00004 0.00001 -0.00004 2.14567 A41 2.15272 0.00000 0.00003 -0.00001 0.00002 2.15275 A42 1.92600 -0.00001 -0.00002 0.00000 -0.00003 1.92597 A43 2.11002 0.00001 0.00006 0.00000 0.00006 2.11008 A44 2.24694 0.00000 -0.00003 0.00000 -0.00003 2.24691 A45 1.99292 0.00001 0.00002 0.00000 0.00002 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00000 2.08172 A47 2.20850 0.00000 -0.00003 0.00000 -0.00002 2.20848 A48 2.11351 -0.00001 -0.00003 -0.00001 -0.00003 2.11348 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00002 2.09043 A50 2.07922 0.00001 0.00005 0.00000 0.00005 2.07927 A51 2.10641 0.00000 -0.00002 0.00000 -0.00002 2.10638 A52 2.10009 0.00000 -0.00003 -0.00001 -0.00004 2.10006 A53 2.07653 0.00001 0.00005 0.00001 0.00006 2.07659 A54 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08813 A55 2.09954 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00001 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 -0.00001 0.00000 -0.00001 2.09323 A59 2.09806 0.00000 0.00001 0.00000 0.00001 2.09806 A60 2.08824 0.00000 -0.00001 0.00000 0.00000 2.08824 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00001 -0.00001 0.00000 2.09968 A63 2.10626 0.00000 -0.00002 0.00000 -0.00002 2.10623 A64 2.08505 0.00000 0.00000 0.00000 -0.00001 2.08505 A65 2.09186 0.00000 0.00002 0.00000 0.00003 2.09189 A66 2.09901 0.00000 -0.00001 0.00000 -0.00001 2.09900 A67 2.13984 0.00000 0.00001 -0.00001 0.00001 2.13985 A68 2.04391 0.00000 -0.00001 0.00001 0.00000 2.04391 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08860 0.00000 0.00002 0.00000 0.00002 2.08862 A71 2.10149 0.00000 -0.00002 0.00000 -0.00002 2.10146 A72 2.06929 0.00000 -0.00001 0.00000 -0.00001 2.06928 A73 2.07596 0.00000 0.00000 0.00000 -0.00001 2.07595 A74 2.13793 0.00000 0.00001 0.00000 0.00002 2.13795 A75 2.06229 0.00000 -0.00002 0.00000 -0.00002 2.06226 A76 2.10202 0.00000 0.00000 0.00001 0.00001 2.10203 A77 2.11888 0.00000 0.00002 0.00000 0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00001 -0.00001 0.00000 2.11852 A80 2.08315 0.00000 -0.00001 0.00000 0.00000 2.08314 A81 2.08396 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05154 0.00000 0.00000 0.00001 0.00001 2.05155 A83 2.14763 0.00000 0.00001 -0.00001 0.00001 2.14764 A84 3.14141 -0.00002 -0.00022 -0.00001 -0.00023 3.14118 A85 3.14227 0.00000 -0.00002 -0.00001 -0.00002 3.14225 D1 0.00017 0.00000 -0.00004 -0.00001 -0.00005 0.00012 D2 3.12801 0.00000 -0.00013 0.00001 -0.00012 3.12789 D3 0.00804 0.00000 0.00009 0.00001 0.00009 0.00813 D4 -3.11276 0.00000 0.00006 0.00003 0.00009 -3.11267 D5 1.25652 0.00000 -0.00020 0.00003 -0.00017 1.25635 D6 -0.85756 0.00000 -0.00015 0.00004 -0.00011 -0.85767 D7 -2.95809 0.00000 -0.00022 0.00004 -0.00018 -2.95827 D8 0.00529 0.00000 0.00002 -0.00001 0.00001 0.00530 D9 3.08616 0.00000 0.00000 -0.00005 -0.00005 3.08611 D10 -0.00649 0.00000 0.00003 0.00000 0.00003 -0.00646 D11 -3.14121 0.00000 0.00010 0.00003 0.00012 -3.14109 D12 -3.08084 0.00000 0.00006 0.00005 0.00011 -3.08073 D13 0.06762 0.00000 0.00012 0.00007 0.00019 0.06781 D14 -1.58718 0.00000 -0.00010 0.00004 -0.00006 -1.58725 D15 2.55430 0.00000 -0.00017 0.00007 -0.00009 2.55421 D16 0.51016 0.00000 -0.00009 0.00007 -0.00002 0.51014 D17 1.48049 0.00000 -0.00013 -0.00001 -0.00014 1.48035 D18 -0.66121 0.00000 -0.00020 0.00002 -0.00017 -0.66139 D19 -2.70536 0.00000 -0.00012 0.00002 -0.00009 -2.70545 D20 -0.00257 0.00000 -0.00007 0.00001 -0.00006 -0.00263 D21 3.13202 0.00000 0.00000 -0.00001 -0.00001 3.13201 D22 -0.00113 0.00001 0.00008 -0.00001 0.00008 -0.00106 D23 -3.13560 0.00000 0.00001 0.00001 0.00003 -3.13557 D24 0.00452 -0.00001 -0.00007 0.00000 -0.00006 0.00445 D25 3.13892 0.00000 -0.00013 -0.00002 -0.00015 3.13877 D26 -0.00835 0.00000 -0.00002 0.00001 -0.00001 -0.00836 D27 -3.13612 0.00000 0.00007 -0.00001 0.00006 -3.13607 D28 0.01495 0.00000 0.00009 0.00000 0.00008 0.01503 D29 -3.13659 0.00000 -0.00002 -0.00003 -0.00004 -3.13664 D30 0.94818 0.00000 -0.00015 0.00008 -0.00007 0.94811 D31 3.07075 0.00000 -0.00018 0.00007 -0.00011 3.07064 D32 -1.09625 0.00000 -0.00016 0.00008 -0.00008 -1.09632 D33 3.07312 0.00000 -0.00010 0.00005 -0.00005 3.07307 D34 -1.08749 0.00000 -0.00013 0.00004 -0.00009 -1.08758 D35 1.02869 0.00000 -0.00011 0.00006 -0.00005 1.02864 D36 -1.11480 0.00000 -0.00014 0.00002 -0.00012 -1.11492 D37 1.00778 0.00000 -0.00017 0.00001 -0.00016 1.00762 D38 3.12396 0.00000 -0.00015 0.00002 -0.00013 3.12384 D39 -1.03995 -0.00001 -0.00026 0.00004 -0.00022 -1.04017 D40 1.09169 0.00000 -0.00014 0.00003 -0.00011 1.09158 D41 -3.12841 0.00000 -0.00019 0.00004 -0.00016 -3.12857 D42 3.12992 0.00000 -0.00024 0.00005 -0.00019 3.12973 D43 -1.02162 0.00000 -0.00012 0.00004 -0.00008 -1.02170 D44 1.04146 0.00000 -0.00017 0.00004 -0.00013 1.04133 D45 1.02544 0.00000 -0.00022 0.00004 -0.00018 1.02526 D46 -3.12610 0.00000 -0.00010 0.00003 -0.00007 -3.12617 D47 -1.06302 0.00000 -0.00015 0.00003 -0.00012 -1.06314 D48 -0.02963 0.00000 -0.00009 -0.00001 -0.00010 -0.02973 D49 -3.13882 0.00000 -0.00004 -0.00001 -0.00005 -3.13888 D50 2.04285 0.00000 -0.00008 -0.00001 -0.00009 2.04276 D51 -1.06634 0.00000 -0.00004 0.00000 -0.00004 -1.06639 D52 -2.13147 0.00000 -0.00012 0.00000 -0.00013 -2.13160 D53 1.04252 0.00000 -0.00008 0.00000 -0.00008 1.04244 D54 1.00599 0.00000 0.00016 0.00011 0.00027 1.00626 D55 3.10270 0.00000 0.00019 0.00010 0.00029 3.10299 D56 -1.08950 0.00000 0.00017 0.00011 0.00029 -1.08921 D57 -1.13241 0.00000 0.00001 0.00012 0.00013 -1.13228 D58 0.96430 0.00000 0.00004 0.00011 0.00015 0.96445 D59 3.05528 0.00000 0.00002 0.00013 0.00015 3.05544 D60 3.08400 0.00000 0.00008 0.00011 0.00020 3.08420 D61 -1.10247 0.00000 0.00011 0.00010 0.00022 -1.10226 D62 0.98851 0.00000 0.00010 0.00012 0.00022 0.98873 D63 2.36870 0.00000 0.00034 -0.00010 0.00024 2.36893 D64 -0.78797 0.00000 0.00024 -0.00008 0.00016 -0.78780 D65 -1.76595 0.00000 0.00047 -0.00011 0.00036 -1.76559 D66 1.36057 0.00000 0.00038 -0.00009 0.00029 1.36085 D67 0.30863 0.00000 0.00039 -0.00010 0.00029 0.30893 D68 -2.84803 0.00000 0.00030 -0.00008 0.00022 -2.84781 D69 -0.01453 0.00000 -0.00012 0.00000 -0.00012 -0.01464 D70 3.13787 0.00000 0.00000 0.00002 0.00002 3.13789 D71 3.10420 0.00000 -0.00008 -0.00003 -0.00012 3.10408 D72 -0.02659 0.00000 0.00003 -0.00001 0.00002 -0.02657 D73 2.83220 0.00000 0.00001 0.00000 0.00001 2.83221 D74 -0.30728 0.00000 -0.00009 -0.00002 -0.00011 -0.30739 D75 -0.32069 0.00000 -0.00011 -0.00003 -0.00014 -0.32082 D76 2.82301 0.00000 -0.00021 -0.00004 -0.00025 2.82276 D77 3.13221 0.00000 -0.00012 0.00000 -0.00012 3.13209 D78 -0.02828 0.00000 -0.00007 0.00002 -0.00006 -0.02833 D79 -0.01148 0.00000 -0.00002 0.00001 -0.00001 -0.01148 D80 3.11122 0.00000 0.00003 0.00003 0.00006 3.11128 D81 -3.13581 0.00000 0.00009 -0.00002 0.00007 -3.13575 D82 -0.00044 0.00000 0.00008 0.00000 0.00008 -0.00036 D83 0.00784 0.00000 -0.00001 -0.00004 -0.00005 0.00780 D84 -3.13997 0.00000 -0.00002 -0.00002 -0.00004 -3.14000 D85 0.00725 0.00000 0.00002 0.00002 0.00004 0.00729 D86 3.13906 0.00000 0.00007 0.00002 0.00008 3.13915 D87 -3.11570 0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01611 0.00000 0.00002 0.00000 0.00002 0.01613 D89 3.13836 0.00000 0.00001 -0.00001 0.00001 3.13837 D90 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D91 0.00652 0.00000 -0.00003 -0.00001 -0.00004 0.00649 D92 -3.13114 0.00000 -0.00004 -0.00002 -0.00006 -3.13121 D93 3.14125 0.00000 -0.00004 -0.00002 -0.00006 3.14119 D94 0.00259 0.00000 0.00001 0.00001 0.00001 0.00261 D95 -0.00427 0.00000 -0.00003 0.00000 -0.00003 -0.00430 D96 3.14025 0.00000 0.00002 0.00002 0.00004 3.14030 D97 -0.00006 0.00000 0.00003 0.00003 0.00007 0.00000 D98 -3.13541 0.00000 0.00004 0.00001 0.00005 -3.13536 D99 3.13859 0.00000 -0.00002 0.00001 -0.00001 3.13858 D100 0.00324 0.00000 -0.00001 -0.00001 -0.00002 0.00322 D101 -3.10927 0.00000 -0.00002 0.00002 0.00000 -3.10928 D102 0.02669 0.00000 0.00000 0.00003 0.00002 0.02671 D103 0.00166 0.00000 -0.00007 0.00002 -0.00005 0.00161 D104 3.13762 0.00000 -0.00005 0.00002 -0.00002 3.13760 D105 -0.02260 0.00000 -0.00009 -0.00005 -0.00014 -0.02274 D106 3.10819 0.00000 0.00000 -0.00004 -0.00004 3.10815 D107 -3.13276 0.00000 -0.00005 -0.00004 -0.00009 -3.13285 D108 -0.00197 0.00000 0.00004 -0.00004 0.00001 -0.00196 D109 3.13942 0.00000 0.00002 0.00002 0.00004 3.13945 D110 -0.00020 0.00000 -0.00002 0.00000 -0.00001 -0.00022 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D112 -3.13612 0.00000 -0.00004 0.00000 -0.00004 -3.13616 D113 -3.14066 0.00000 0.00008 -0.00002 0.00006 -3.14060 D114 0.00036 0.00000 -0.00006 -0.00003 -0.00009 0.00027 D115 -0.00104 0.00000 0.00012 -0.00001 0.00011 -0.00093 D116 3.13998 0.00000 -0.00002 -0.00002 -0.00004 3.13994 D117 0.00076 0.00000 -0.00014 -0.00001 -0.00014 0.00062 D118 3.14129 0.00000 -0.00010 -0.00001 -0.00011 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00001 -3.14025 D120 0.00027 0.00000 0.00004 0.00000 0.00004 0.00031 D121 3.13174 0.00000 0.00015 0.00004 0.00019 3.13192 D122 0.00076 0.00000 0.00006 0.00003 0.00009 0.00085 D123 -0.00881 0.00000 0.00012 0.00004 0.00016 -0.00866 D124 -3.13979 0.00000 0.00002 0.00003 0.00006 -3.13973 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000961 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-2.652110D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992522 7.929415 6.676486 2 9 0 -2.010221 10.811969 2.836316 3 9 0 2.406678 9.473012 -0.004642 4 8 0 1.072793 8.393404 4.466321 5 7 0 1.119625 11.166141 5.085588 6 7 0 2.149039 10.902569 5.921932 7 7 0 2.709239 12.540258 4.466467 8 7 0 -0.511083 7.358949 6.486029 9 7 0 3.787682 4.282074 11.980681 10 6 0 3.073270 11.751099 5.511842 11 6 0 1.474040 12.137741 4.226501 12 6 0 -0.104090 10.395674 5.143564 13 6 0 -0.064816 9.168866 4.191197 14 6 0 -1.365177 8.318819 4.371071 15 6 0 -1.373178 7.103086 3.433162 16 6 0 -1.498658 7.859572 5.799566 17 6 0 -2.208882 7.238326 8.040513 18 6 0 -0.890661 7.009136 7.765446 19 6 0 2.996753 4.745163 11.270029 20 6 0 0.109856 6.431275 8.681878 21 6 0 -0.108003 6.401686 10.064659 22 6 0 0.832843 5.846561 10.917030 23 6 0 2.017049 5.317831 10.390764 24 6 0 2.250574 5.350033 9.011736 25 6 0 1.300346 5.903956 8.168142 26 6 0 0.060083 9.652944 2.749178 27 6 0 1.185087 9.327081 1.993809 28 6 0 1.309064 9.802160 0.698374 29 6 0 0.347712 10.602843 0.104286 30 6 0 -0.780305 10.934227 0.846562 31 6 0 -0.902581 10.458311 2.140679 32 1 0 4.042148 11.807088 5.987461 33 1 0 0.809880 12.516026 3.462785 34 1 0 0.910090 7.951489 5.318836 35 1 0 -2.220207 8.955962 4.134749 36 1 0 -2.757140 7.025263 8.945997 37 1 0 -1.010747 6.830094 10.486007 38 1 0 0.658680 5.829057 11.986681 39 1 0 3.169180 4.940870 8.607061 40 1 0 1.475146 5.925427 7.098981 41 1 0 1.959347 8.707845 2.426238 42 1 0 0.479531 10.957144 -0.910767 43 1 0 -1.564367 11.557495 0.433582 44 1 0 -0.944039 11.046163 4.897762 45 1 0 -0.211427 10.060681 6.175616 46 1 0 -0.493049 6.482576 3.614220 47 1 0 -2.268992 6.500624 3.600150 48 1 0 -1.364955 7.425020 2.389435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901115 0.000000 3 F 8.727630 5.419672 0.000000 4 O 4.650473 4.243978 4.788979 0.000000 5 N 5.469653 3.870478 5.516669 2.841436 0.000000 6 N 5.987040 5.179641 6.101991 3.094030 1.352270 7 N 7.658598 5.283718 5.430502 4.458066 2.190520 8 N 2.553281 5.243202 7.423706 2.767306 4.372088 9 N 9.349265 12.644153 13.133963 8.985503 10.102040 10 C 7.263298 5.820849 6.005466 4.045880 2.083410 11 C 6.607769 3.978738 5.086567 3.773404 1.344488 12 C 4.095768 3.021594 5.801663 2.419256 1.447225 13 C 4.035388 2.884456 4.879125 1.403991 2.488362 14 C 2.848653 2.997891 5.891173 2.440969 3.846040 15 C 3.718097 3.810231 5.632260 2.952136 5.045096 16 C 1.733636 4.214165 7.179392 2.945315 4.277683 17 C 1.718215 6.316173 9.540531 4.987829 5.936183 18 C 2.539796 6.325446 8.793031 4.081124 5.338874 19 C 8.192161 11.532711 12.240056 7.956238 9.110427 20 C 3.986322 7.606299 9.485947 4.748486 6.030911 21 C 4.704691 8.678592 10.823470 6.058268 6.999875 22 C 6.078973 9.901324 11.615121 6.939426 7.898474 23 C 6.761067 10.172223 11.201866 6.741646 7.946885 24 C 6.292587 9.280243 9.915564 5.595540 7.107798 25 C 4.975563 7.967233 8.986464 4.466834 6.101261 26 C 5.264285 2.374256 3.622487 2.358093 2.978457 27 C 6.429102 3.622803 2.346783 2.645312 3.597989 28 C 7.599252 4.075311 1.344369 4.029621 4.598259 29 C 7.842078 3.614909 2.351111 4.943147 5.072132 30 C 6.921763 2.342384 3.607847 4.795040 4.651114 31 C 5.597921 1.354937 4.065023 3.684366 3.641817 32 H 8.062114 6.895734 6.635357 4.773277 3.124952 33 H 6.769279 3.353989 4.881880 4.251144 2.133453 34 H 4.132079 4.782621 5.735349 0.973932 3.229907 35 H 2.847929 2.274814 6.229765 3.357121 4.116244 36 H 2.454297 7.226702 10.619342 6.050429 6.861409 37 H 4.432650 8.681707 11.345375 6.559092 7.245986 38 H 6.777975 10.755538 12.654080 7.956329 8.736247 39 H 7.115131 9.726124 9.761309 5.784510 7.440124 40 H 4.914725 7.361819 7.994659 3.630936 5.625409 41 H 6.572029 4.511426 2.587425 2.246506 3.717592 42 H 8.876300 4.501175 2.595689 5.986468 6.034043 43 H 7.360465 2.554942 4.506252 5.764466 5.384992 44 H 4.132101 2.332627 6.142937 3.360191 2.075665 45 H 3.539442 3.866654 6.737613 2.711222 2.044971 46 H 4.209297 4.653019 5.517906 2.613274 5.167342 47 H 3.468253 4.386126 6.609956 3.937054 5.954520 48 H 4.613263 3.476707 4.914376 3.345719 5.238165 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466732 6.426123 0.000000 9 N 9.122749 11.217132 7.624811 0.000000 10 C 1.319993 1.359448 5.752183 9.906695 0.000000 11 C 2.203580 1.321106 5.646507 11.277933 2.087854 12 C 2.437086 3.601738 3.345079 9.963341 3.473964 13 C 3.301867 4.374636 2.956553 9.969882 4.273128 14 C 4.629325 5.867752 2.474647 10.037601 5.725532 15 C 5.747700 6.877258 3.182557 10.375581 6.759870 16 C 4.751894 6.433690 1.302751 8.885385 6.010765 17 C 6.075075 8.066733 2.305101 7.760356 7.393269 18 C 5.272299 7.378065 1.379622 6.862359 6.578578 19 C 8.199659 10.350586 6.482549 1.159762 9.068943 20 C 5.636314 7.864232 2.463310 5.387724 6.865237 21 C 6.520305 8.772609 3.726314 4.831176 7.711347 22 C 7.228180 9.483470 4.871060 3.508568 8.312590 23 C 7.153822 9.366956 5.079819 2.595337 8.142875 24 C 6.355143 8.518754 4.247550 3.509683 7.341644 25 C 5.545437 7.728381 2.868411 4.832474 6.662452 26 C 3.998958 4.278281 4.421843 11.312024 4.594982 27 C 4.340681 4.331464 5.189468 11.487524 4.670937 28 C 5.403889 4.863763 6.540579 12.802553 5.484548 29 C 6.097509 5.325318 7.210202 13.886478 6.163507 30 C 5.860157 5.278254 6.682715 13.750864 6.105912 31 C 4.879306 4.773786 5.351764 12.528772 5.370608 32 H 2.099121 2.151187 6.384859 9.623372 1.080774 33 H 3.231717 2.148379 6.122123 12.215557 3.147489 34 H 3.256929 5.002026 1.932143 8.131748 4.376487 35 H 5.106233 6.103823 3.316636 10.931543 6.142482 36 H 6.946154 8.964521 3.347769 7.718102 8.253522 37 H 6.884771 9.092806 4.065609 5.634836 8.101716 38 H 8.046296 10.285846 5.828043 3.490537 9.100789 39 H 6.617587 8.666415 4.887762 3.492545 7.481230 40 H 5.158635 7.225586 2.525035 5.646187 6.245916 41 H 4.131908 4.405934 4.940086 10.687266 4.474726 42 H 7.033919 6.032619 8.284982 14.889253 6.971926 43 H 6.658851 5.957658 7.441056 14.659866 6.879962 44 H 3.261392 3.970488 4.038018 10.877033 4.124658 45 H 2.518915 4.195210 2.735965 9.115040 3.753312 46 H 5.642916 6.904816 3.002606 9.652178 6.639047 47 H 6.654832 7.874672 3.486440 10.575375 7.730577 48 H 6.076186 6.861397 4.185158 11.332245 6.939901 11 12 13 14 15 11 C 0.000000 12 C 2.523152 0.000000 13 C 3.344181 1.553577 0.000000 14 C 4.760905 2.549591 1.563928 0.000000 15 C 5.838132 3.921376 2.560053 1.535494 0.000000 16 C 5.441893 2.967654 2.521310 1.506428 2.487546 17 C 7.219063 4.774024 4.810533 3.917156 4.684482 18 C 6.664723 4.354491 4.256960 3.669089 4.360084 19 C 10.323767 8.892529 8.891131 8.910279 9.277531 20 C 7.367166 5.318072 5.262236 4.931694 5.495429 21 C 8.336023 6.337912 6.492820 6.137820 6.787443 22 C 9.206154 7.409803 7.555153 7.334367 7.902763 23 C 9.208918 7.603737 7.589417 7.528750 7.942858 24 C 8.341131 6.779800 6.571310 6.589622 6.879336 25 C 7.377451 5.594286 5.323476 5.230136 5.568274 26 C 3.218070 2.512306 1.526221 2.538068 3.003972 27 C 3.601141 3.567187 2.532944 3.629299 3.682745 28 C 4.234363 4.702018 3.806366 4.779180 4.685988 29 C 4.540614 5.063730 4.350782 5.133829 5.127492 30 C 4.237275 4.383096 3.849027 4.427708 4.660433 31 C 3.580428 3.107866 2.563034 3.125071 3.626225 32 H 3.131372 4.460442 5.201340 6.634750 7.614317 33 H 1.080495 2.855916 3.535415 4.813772 5.836655 34 H 4.363020 2.652041 1.924583 2.491994 3.080401 35 H 4.876433 2.751078 2.166616 1.092189 2.154724 36 H 8.143338 5.732088 5.869562 4.953867 5.684431 37 H 8.574771 6.486685 6.781539 6.303520 7.067425 38 H 10.034177 8.262206 8.511600 8.263923 8.883371 39 H 8.594054 7.243272 6.916252 7.065023 7.216469 40 H 6.844267 5.128425 4.620236 4.608389 4.789369 41 H 3.903928 3.806625 2.724859 3.871198 3.833389 42 H 5.364176 6.108256 5.433626 6.185590 6.095573 43 H 4.894367 5.066179 4.698284 5.102207 5.373620 44 H 2.736648 1.090445 2.190094 2.809478 4.228128 45 H 3.309687 1.090355 2.180539 2.760726 4.197391 46 H 6.018739 4.219303 2.780726 2.169152 1.091990 47 H 6.795564 4.715966 3.511017 2.171873 1.092396 48 H 5.800383 4.242616 2.824483 2.173880 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735259 6.613945 5.702602 0.000000 20 C 3.596536 2.537563 1.474722 4.227963 0.000000 21 C 4.717030 3.034934 2.503584 3.719744 1.400151 22 C 5.972985 4.411740 3.775518 2.453608 2.420848 23 C 6.316624 5.202929 4.267035 1.435576 2.792388 24 C 5.538281 4.939197 3.764734 2.454086 2.420860 25 C 4.155600 3.756529 2.486785 3.720525 1.399734 26 C 3.866616 6.243140 5.749485 10.262321 6.751189 27 C 4.882608 7.241861 6.556935 10.503541 7.366958 28 C 6.138332 8.535584 7.910959 11.839823 8.748560 29 C 6.585653 8.991097 8.552290 12.884240 9.541154 30 C 5.873822 8.213004 7.955468 12.697218 9.080811 31 C 4.527274 6.847099 6.598102 11.453816 7.747859 32 H 6.805786 8.010242 7.107333 8.880832 7.184857 33 H 5.698461 7.610692 7.192397 11.230396 8.046935 34 H 2.457971 4.200489 3.180666 7.074700 3.776436 35 H 2.119981 4.266778 4.328947 9.790798 5.699090 36 H 3.489967 1.079761 2.208552 6.611147 2.939770 37 H 4.822925 2.753656 2.729089 4.584941 2.160946 38 H 6.859846 5.077518 4.648857 2.674884 3.403762 39 H 6.179771 5.875613 4.633395 2.675711 3.403875 40 H 3.777950 4.022716 2.686196 4.594122 2.150689 41 H 4.904764 7.145187 6.286119 9.746369 6.909154 42 H 7.650932 10.058955 9.630206 13.903126 10.613151 43 H 6.517111 8.771318 8.654344 13.588240 9.854721 44 H 3.357858 5.096698 4.952176 9.789701 6.060315 45 H 2.577451 3.928530 3.507255 8.031202 4.422347 46 H 2.771842 4.807007 4.203337 8.591201 5.103654 47 H 2.697700 4.501626 4.416794 9.467669 5.611389 48 H 3.440306 5.716795 5.412892 10.250418 6.538917 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407681 1.399590 0.000000 24 C 2.788817 2.426240 1.399031 0.000000 25 C 2.414117 2.788949 2.407749 1.386151 0.000000 26 C 8.007196 9.044308 9.000930 7.907776 6.705097 27 C 8.681511 9.584465 9.342114 8.136552 7.060698 28 C 10.064721 10.967884 10.702938 9.477334 8.425764 29 C 10.819724 11.822563 11.684590 10.514540 9.381514 30 C 10.294136 11.397408 11.421947 10.345990 9.123501 31 C 8.937395 10.065002 10.149516 9.124051 7.869266 32 H 7.941390 8.374257 8.099417 7.351839 6.864387 33 H 9.045021 10.002403 10.063208 9.177032 8.130216 34 H 5.095217 5.981343 5.821165 4.711897 3.530330 35 H 6.793348 8.061565 8.386183 7.534959 6.162572 36 H 2.942479 4.261724 5.272149 5.280901 4.280839 37 H 1.084442 2.133528 3.385787 3.873017 3.401673 38 H 2.147061 1.083878 2.157190 3.407915 3.872801 39 H 3.872790 3.408034 2.156641 1.083981 2.147726 40 H 3.395355 3.872502 3.390969 2.142662 1.083569 41 H 8.242438 9.030476 8.656165 7.397871 6.423825 42 H 11.897789 12.889518 12.723616 11.533965 10.422813 43 H 11.020935 12.176373 12.284356 11.254825 9.999625 44 H 6.997639 8.150139 8.470826 7.718564 6.494224 45 H 5.340749 6.428866 6.725191 6.024552 4.851183 46 H 6.462428 7.449399 7.319752 6.159813 4.928415 47 H 6.816857 7.974077 8.116747 7.143920 5.827755 48 H 7.844502 8.946604 8.938649 7.825119 6.543005 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824976 2.428798 1.385002 0.000000 30 C 2.442926 2.786012 2.380966 1.390400 0.000000 31 C 1.394851 2.378993 2.720689 2.393954 1.384264 32 H 5.566296 5.501135 6.282032 7.050589 7.102590 33 H 3.044449 3.531011 3.905921 3.892734 3.446070 34 H 3.196968 3.608834 4.993279 5.876859 5.635193 35 H 2.757773 4.039478 4.998047 5.054805 4.098661 36 H 7.296712 8.316997 9.605647 10.030704 9.208079 37 H 8.305039 9.119981 10.488682 11.129203 10.479308 38 H 10.015582 10.600508 11.984758 12.809255 12.338382 39 H 8.135411 8.179889 9.467815 10.597915 10.570909 40 H 5.900641 6.141511 7.484946 8.489704 8.322733 41 H 2.145857 1.081631 2.146138 3.402917 3.867538 42 H 3.907950 3.404626 2.147428 1.083162 2.162388 43 H 3.410006 3.868921 3.377561 2.162369 1.083406 44 H 2.750588 3.990158 4.925330 4.984231 4.056052 45 H 3.461278 4.469444 5.690247 6.121080 5.430057 46 H 3.332489 3.678734 4.771730 5.477509 5.249728 47 H 4.010719 4.743401 5.667710 5.991361 5.427271 48 H 2.669044 3.205787 3.957380 4.272434 3.877732 31 32 33 34 35 31 C 0.000000 32 H 6.408375 0.000000 33 H 2.985746 4.162228 0.000000 34 H 4.435157 5.012234 4.928486 0.000000 35 H 2.823031 7.125907 4.723031 3.494252 0.000000 36 H 7.844588 8.823214 8.540358 5.240493 5.211909 37 H 9.100558 8.398758 9.217926 5.625548 6.805923 38 H 10.991418 9.120052 10.834908 7.002005 8.928514 39 H 9.425258 7.400630 9.455838 4.997973 8.072672 40 H 7.126386 6.512980 7.556487 2.755563 5.623740 41 H 3.366942 5.160007 4.110711 3.168618 4.522084 42 H 3.386797 7.810262 4.654804 6.930173 6.062223 43 H 2.135497 7.895624 3.966346 6.556823 4.571294 44 H 2.819361 5.160283 2.701090 3.632094 2.565099 45 H 4.112970 4.601983 3.798848 2.537827 3.069322 46 H 4.259754 7.385845 6.174389 2.651834 3.061318 47 H 4.434007 8.584189 6.758948 3.894285 2.513337 48 H 3.078396 7.834862 5.639178 3.746250 2.474138 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726997 2.457861 0.000000 39 H 6.291331 4.956954 4.302710 0.000000 40 H 4.746931 4.297677 4.956361 2.472531 0.000000 41 H 8.220923 8.792455 10.068824 7.338690 5.459929 42 H 11.094662 12.212286 13.880689 11.576650 9.511335 43 H 9.717254 11.122322 13.085527 11.532214 9.240474 44 H 5.986917 7.000583 8.946490 8.243305 6.076163 45 H 4.834193 5.445647 7.241008 6.599462 4.560423 46 H 5.817943 6.900017 8.476536 6.381006 4.040763 47 H 5.393664 7.007621 8.908207 7.554846 5.156669 48 H 6.714647 8.126123 9.937269 8.086300 5.700419 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950529 2.518971 0.000000 44 H 4.472785 5.981094 4.535986 0.000000 45 H 4.538751 7.176204 6.086202 1.772232 0.000000 46 H 3.518148 6.437638 6.084323 4.762058 4.409410 47 H 4.912102 6.911102 6.007961 4.909299 4.851866 48 H 3.563422 5.173912 4.576295 4.425104 4.755260 46 47 48 46 H 0.000000 47 H 1.776091 0.000000 48 H 1.774406 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320480 0.0729767 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5026085418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4601540824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000213 -0.000073 0.000044 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3141 1520. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 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 0.000000396 -0.000000085 0.000004046 2 9 0.000000305 0.000004025 0.000002352 3 9 -0.000002454 0.000000888 0.000000883 4 8 -0.000002492 0.000002604 -0.000001550 5 7 0.000002317 -0.000004610 0.000000462 6 7 0.000002477 -0.000004957 0.000000319 7 7 0.000000682 -0.000001377 -0.000000919 8 7 -0.000002843 -0.000000085 0.000003424 9 7 0.000000838 -0.000003639 -0.000001509 10 6 0.000000855 -0.000000197 0.000001936 11 6 0.000001008 0.000003628 -0.000003000 12 6 -0.000005341 0.000002097 -0.000002326 13 6 0.000004017 -0.000002735 0.000000182 14 6 0.000003349 0.000005097 0.000000668 15 6 0.000000024 -0.000003626 -0.000000707 16 6 0.000001609 0.000001104 0.000001817 17 6 -0.000000573 0.000000890 -0.000000097 18 6 0.000000715 -0.000001164 -0.000003725 19 6 -0.000000769 -0.000001749 -0.000000718 20 6 -0.000003676 -0.000000213 0.000003109 21 6 0.000002554 -0.000002449 -0.000002623 22 6 -0.000004073 0.000001755 -0.000000686 23 6 0.000000800 -0.000002995 -0.000001058 24 6 -0.000002879 -0.000002063 -0.000007059 25 6 0.000002470 0.000000273 0.000001223 26 6 -0.000003802 0.000001411 0.000001490 27 6 -0.000001204 0.000001253 -0.000000403 28 6 0.000000044 -0.000001120 -0.000002686 29 6 -0.000003403 0.000002733 0.000003864 30 6 0.000001746 0.000001773 -0.000003049 31 6 0.000003154 -0.000001312 0.000000033 32 1 0.000003322 -0.000002472 -0.000000274 33 1 0.000002073 -0.000001185 0.000000581 34 1 0.000000727 -0.000002284 0.000003444 35 1 -0.000000743 0.000001822 0.000000446 36 1 0.000001822 0.000002336 -0.000000968 37 1 0.000001507 0.000000201 0.000001366 38 1 0.000000666 -0.000001008 0.000000156 39 1 0.000000272 -0.000002308 -0.000001649 40 1 -0.000000253 -0.000000735 -0.000000938 41 1 -0.000000330 -0.000000270 -0.000000135 42 1 -0.000000639 0.000000465 0.000000343 43 1 -0.000000402 0.000001056 0.000001213 44 1 -0.000000381 0.000001363 0.000001783 45 1 0.000004106 0.000001979 0.000001661 46 1 -0.000002585 0.000002008 -0.000000389 47 1 -0.000002261 0.000001795 0.000000170 48 1 -0.000002750 0.000002083 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007059 RMS 0.000002199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006547 RMS 0.000001166 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= -2.48D-08 DEPred=-2.65D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 1.42D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00001 0.00134 0.00239 0.00330 Eigenvalues --- 0.00372 0.00481 0.00712 0.00839 0.01105 Eigenvalues --- 0.01316 0.01455 0.01558 0.01582 0.01678 Eigenvalues --- 0.01783 0.01882 0.02009 0.02040 0.02098 Eigenvalues --- 0.02113 0.02140 0.02174 0.02206 0.02240 Eigenvalues --- 0.02339 0.02361 0.02391 0.02514 0.02716 Eigenvalues --- 0.02905 0.03160 0.03326 0.03551 0.04028 Eigenvalues --- 0.04233 0.04434 0.04755 0.04977 0.05026 Eigenvalues --- 0.05345 0.05354 0.05528 0.05903 0.06760 Eigenvalues --- 0.07188 0.07618 0.08237 0.08747 0.09994 Eigenvalues --- 0.10586 0.11844 0.11927 0.12305 0.13004 Eigenvalues --- 0.13162 0.13747 0.14051 0.14231 0.14850 Eigenvalues --- 0.15152 0.15427 0.15738 0.15885 0.15939 Eigenvalues --- 0.16065 0.16563 0.17124 0.17623 0.18922 Eigenvalues --- 0.19028 0.20077 0.21024 0.21325 0.21436 Eigenvalues --- 0.21764 0.22110 0.22573 0.22824 0.23189 Eigenvalues --- 0.23792 0.24247 0.24662 0.25483 0.25749 Eigenvalues --- 0.26292 0.26789 0.28438 0.28988 0.29359 Eigenvalues --- 0.30688 0.31730 0.32185 0.33095 0.33154 Eigenvalues --- 0.34280 0.34339 0.34422 0.34589 0.34767 Eigenvalues --- 0.35179 0.35273 0.35425 0.35482 0.35605 Eigenvalues --- 0.35697 0.35786 0.36020 0.36071 0.36226 Eigenvalues --- 0.36582 0.36911 0.37884 0.38389 0.38733 Eigenvalues --- 0.39997 0.40281 0.41654 0.42817 0.43188 Eigenvalues --- 0.43913 0.44377 0.44759 0.45969 0.46450 Eigenvalues --- 0.46915 0.47129 0.48027 0.48295 0.48864 Eigenvalues --- 0.50308 0.50776 0.51532 0.52984 0.56276 Eigenvalues --- 0.59752 0.62762 1.23089 Eigenvalue 1 is 6.80D-07 Eigenvector: D68 D64 D76 D66 D59 1 0.26265 0.25357 -0.19979 0.19664 0.18676 D67 D75 D63 D56 D13 1 0.17738 -0.17450 0.16830 0.15937 -0.15884 Eigenvalue 2 is 1.25D-05 Eigenvector: D5 D6 D7 D49 D58 1 0.21058 0.19177 0.19165 0.18004 0.17417 D59 D57 D61 D62 D55 1 0.17356 0.17195 0.16199 0.16138 0.15983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-7.60506734D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08234 0.00772 -0.01419 0.97816 -0.05403 Iteration 1 RMS(Cart)= 0.00021154 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 3.27610 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24696 0.00000 -0.00001 0.00001 0.00000 3.24696 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56045 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65316 0.00000 -0.00001 -0.00003 -0.00003 2.65312 R6 1.84046 0.00000 0.00001 0.00001 0.00002 1.84048 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49442 0.00000 0.00000 -0.00001 -0.00001 2.49442 R11 2.56898 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 -0.00001 0.00000 2.49652 R13 2.46184 0.00000 0.00000 0.00002 0.00002 2.46186 R14 2.60711 0.00000 -0.00001 -0.00001 -0.00002 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04238 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93584 0.00000 0.00000 0.00004 0.00004 2.93588 R19 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06049 R21 2.95540 0.00000 -0.00001 0.00003 0.00002 2.95541 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90166 0.00000 0.00002 -0.00003 -0.00001 2.90165 R24 2.84674 0.00000 0.00001 0.00002 0.00002 2.84676 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R27 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00002 -0.00002 2.58130 R30 2.04045 0.00000 -0.00001 -0.00001 -0.00002 2.04043 R31 2.78682 0.00000 0.00000 0.00000 -0.00001 2.78682 R32 2.71284 0.00000 0.00000 0.00001 0.00001 2.71285 R33 2.64590 0.00000 -0.00001 -0.00003 -0.00004 2.64586 R34 2.64511 0.00000 0.00000 -0.00001 0.00000 2.64511 R35 2.61841 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04928 R37 2.64484 0.00000 0.00000 0.00001 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00001 0.00001 0.00002 2.64380 R40 2.61945 0.00000 -0.00001 0.00001 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63589 0.00000 0.00000 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62748 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00001 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00001 1.56316 A2 1.86166 0.00000 0.00001 -0.00001 0.00000 1.86166 A3 1.91279 0.00000 0.00000 0.00002 0.00003 1.91282 A4 2.11197 0.00000 -0.00001 -0.00003 -0.00004 2.11192 A5 2.25650 0.00000 0.00001 0.00000 0.00001 2.25651 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00001 0.00002 1.78564 A8 1.95792 0.00000 0.00000 0.00003 0.00003 1.95795 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 -0.00001 0.00000 2.15122 A12 1.92899 0.00000 0.00000 -0.00002 -0.00003 1.92896 A13 2.14433 0.00000 0.00000 0.00003 0.00003 2.14436 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20984 A15 1.95462 -0.00001 -0.00003 -0.00002 -0.00005 1.95457 A16 1.90150 0.00000 0.00002 0.00001 0.00003 1.90153 A17 1.85951 0.00000 -0.00004 0.00001 -0.00003 1.85948 A18 1.93088 0.00000 0.00002 -0.00006 -0.00003 1.93085 A19 1.91783 0.00000 0.00001 0.00004 0.00005 1.91789 A20 1.89738 0.00000 0.00001 0.00002 0.00003 1.89741 A21 1.91401 0.00000 0.00000 0.00007 0.00006 1.91407 A22 1.92940 0.00000 0.00001 -0.00003 -0.00003 1.92938 A23 1.86923 0.00000 0.00001 0.00000 0.00000 1.86923 A24 1.91525 0.00000 0.00000 -0.00002 -0.00001 1.91524 A25 1.90795 0.00000 -0.00001 -0.00003 -0.00004 1.90791 A26 1.92741 0.00000 -0.00001 0.00002 0.00002 1.92743 A27 1.94381 0.00000 0.00001 0.00003 0.00004 1.94385 A28 1.92670 0.00000 0.00000 -0.00001 -0.00001 1.92669 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91493 0.00000 0.00000 0.00003 0.00003 1.91497 A31 1.90248 0.00000 -0.00001 -0.00006 -0.00007 1.90241 A32 1.88984 0.00000 0.00000 -0.00001 -0.00002 1.88982 A33 1.92243 0.00000 0.00000 0.00007 0.00007 1.92249 A34 1.92576 0.00000 0.00000 -0.00003 -0.00003 1.92573 A35 1.92866 0.00000 -0.00001 -0.00002 -0.00002 1.92863 A36 1.89886 0.00000 0.00001 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00001 0.00001 0.00001 1.89638 A38 1.89103 0.00000 -0.00001 -0.00002 -0.00003 1.89100 A39 1.98468 0.00000 -0.00001 -0.00003 -0.00004 1.98464 A40 2.14567 0.00000 0.00000 0.00006 0.00006 2.14573 A41 2.15275 0.00000 0.00001 -0.00003 -0.00002 2.15273 A42 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.24691 0.00000 0.00000 -0.00001 -0.00001 2.24690 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08172 0.00000 0.00001 -0.00003 -0.00002 2.08170 A47 2.20848 0.00000 -0.00001 0.00004 0.00003 2.20851 A48 2.11348 0.00000 0.00001 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00001 0.00000 2.07928 A51 2.10638 0.00000 0.00000 0.00001 0.00001 2.10640 A52 2.10006 0.00000 0.00001 -0.00001 0.00000 2.10006 A53 2.07659 0.00000 -0.00001 0.00000 -0.00002 2.07658 A54 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A57 2.09188 0.00000 0.00000 0.00001 0.00000 2.09188 A58 2.09323 0.00000 0.00000 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0.00001 0.00781 D84 -3.14000 0.00000 0.00002 -0.00003 -0.00001 -3.14001 D85 0.00729 0.00000 -0.00001 -0.00003 -0.00005 0.00725 D86 3.13915 0.00000 -0.00001 -0.00004 -0.00005 3.13910 D87 -3.11572 0.00000 0.00000 0.00001 0.00002 -3.11571 D88 0.01613 0.00000 0.00000 0.00001 0.00001 0.01614 D89 3.13837 0.00000 0.00000 -0.00004 -0.00004 3.13833 D90 0.00067 0.00000 0.00002 0.00001 0.00003 0.00070 D91 0.00649 0.00000 0.00000 -0.00004 -0.00003 0.00645 D92 -3.13121 0.00000 0.00002 0.00001 0.00003 -3.13118 D93 3.14119 0.00000 0.00002 0.00006 0.00008 3.14127 D94 0.00261 0.00000 -0.00001 0.00003 0.00003 0.00264 D95 -0.00430 0.00000 0.00000 0.00001 0.00001 -0.00429 D96 3.14030 0.00000 -0.00002 -0.00001 -0.00003 3.14026 D97 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00003 D98 -3.13536 0.00000 -0.00002 0.00000 -0.00001 -3.13537 D99 3.13858 0.00000 -0.00001 0.00002 0.00002 3.13860 D100 0.00322 0.00000 0.00001 0.00003 0.00003 0.00325 D101 -3.10928 0.00000 -0.00002 0.00009 0.00007 -3.10920 D102 0.02671 0.00000 -0.00003 0.00004 0.00002 0.02673 D103 0.00161 0.00000 -0.00002 0.00000 -0.00002 0.00159 D104 3.13760 0.00000 -0.00002 -0.00006 -0.00008 3.13752 D105 -0.02274 0.00000 0.00005 -0.00010 -0.00005 -0.02279 D106 3.10815 0.00000 0.00004 -0.00013 -0.00009 3.10806 D107 -3.13285 0.00000 0.00004 0.00000 0.00004 -3.13280 D108 -0.00196 0.00000 0.00004 -0.00002 0.00001 -0.00195 D109 3.13945 0.00000 -0.00001 -0.00004 -0.00005 3.13940 D110 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D111 0.00351 0.00000 -0.00001 0.00002 0.00000 0.00351 D112 -3.13616 0.00000 0.00000 0.00007 0.00007 -3.13609 D113 -3.14060 0.00000 0.00002 0.00005 0.00007 -3.14053 D114 0.00027 0.00000 0.00003 -0.00005 -0.00002 0.00026 D115 -0.00093 0.00000 0.00001 -0.00001 0.00000 -0.00093 D116 3.13994 0.00000 0.00002 -0.00010 -0.00008 3.13985 D117 0.00062 0.00000 0.00001 -0.00002 -0.00001 0.00060 D118 3.14118 0.00000 0.00001 -0.00006 -0.00005 3.14113 D119 -3.14025 0.00000 0.00000 0.00008 0.00007 -3.14017 D120 0.00031 0.00000 0.00000 0.00004 0.00004 0.00035 D121 3.13192 0.00000 -0.00004 0.00001 -0.00002 3.13190 D122 0.00085 0.00000 -0.00003 0.00004 0.00001 0.00086 D123 -0.00866 0.00000 -0.00004 0.00005 0.00001 -0.00865 D124 -3.13973 0.00000 -0.00003 0.00007 0.00004 -3.13969 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000831 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-1.403967D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992576 7.929547 6.676653 2 9 0 -2.010264 10.811867 2.836127 3 9 0 2.406982 9.473080 -0.004365 4 8 0 1.072669 8.393455 4.466463 5 7 0 1.119507 11.166203 5.085568 6 7 0 2.148753 10.902624 5.922115 7 7 0 2.709389 12.539969 4.466432 8 7 0 -0.511199 7.358941 6.486086 9 7 0 3.788048 4.282314 11.980423 10 6 0 3.073156 11.750958 5.512019 11 6 0 1.474167 12.137599 4.226349 12 6 0 -0.104282 10.395833 5.143478 13 6 0 -0.064904 9.168903 4.191236 14 6 0 -1.365268 8.318849 4.371124 15 6 0 -1.373337 7.103114 3.433229 16 6 0 -1.498758 7.859665 5.799652 17 6 0 -2.208913 7.238393 8.040634 18 6 0 -0.890737 7.009105 7.765499 19 6 0 2.996967 4.745237 11.269832 20 6 0 0.109825 6.431215 8.681860 21 6 0 -0.107999 6.401500 10.064622 22 6 0 0.832920 5.846424 10.916947 23 6 0 2.017158 5.317815 10.390616 24 6 0 2.250638 5.350124 9.011575 25 6 0 1.300345 5.904042 8.168051 26 6 0 0.060066 9.652887 2.749196 27 6 0 1.185168 9.327070 1.993943 28 6 0 1.309254 9.802131 0.698514 29 6 0 0.347925 10.602770 0.104321 30 6 0 -0.780168 10.934123 0.846482 31 6 0 -0.902562 10.458214 2.140594 32 1 0 4.042006 11.806853 5.987719 33 1 0 0.810189 12.515840 3.462458 34 1 0 0.909911 7.951589 5.319004 35 1 0 -2.220312 8.955964 4.134779 36 1 0 -2.757130 7.025345 8.946134 37 1 0 -1.010747 6.829820 10.486024 38 1 0 0.658801 5.828863 11.986606 39 1 0 3.169281 4.941084 8.606860 40 1 0 1.475111 5.925609 7.098886 41 1 0 1.959440 8.707924 2.426479 42 1 0 0.479867 10.957122 -0.910698 43 1 0 -1.564195 11.557391 0.433439 44 1 0 -0.944170 11.046320 4.897434 45 1 0 -0.211764 10.061005 6.175577 46 1 0 -0.493133 6.482639 3.614069 47 1 0 -2.269090 6.500603 3.600401 48 1 0 -1.365394 7.425066 2.389507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901259 0.000000 3 F 8.727755 5.419668 0.000000 4 O 4.650416 4.243958 4.788975 0.000000 5 N 5.469618 3.870530 5.516491 2.841410 0.000000 6 N 5.986800 5.179670 6.101922 3.093995 1.352269 7 N 7.658555 5.283877 5.430036 4.457850 2.190499 8 N 2.553260 5.243290 7.423700 2.767262 4.372173 9 N 9.349286 12.644114 13.133413 8.985230 10.101884 10 C 7.263103 5.820949 6.005249 4.045734 2.083397 11 C 6.607835 3.978887 5.086133 3.773257 1.344490 12 C 4.095783 3.021543 5.801570 2.419314 1.447232 13 C 4.035414 2.884454 4.879120 1.403973 2.488346 14 C 2.848710 2.997895 5.891266 2.440940 3.846032 15 C 3.718161 3.810125 5.632460 2.952202 5.045115 16 C 1.733639 4.214215 7.179451 2.945261 4.277665 17 C 1.718216 6.316333 9.540562 4.987750 5.936201 18 C 2.539789 6.325586 8.793003 4.081057 5.338967 19 C 8.192176 11.532724 12.239612 7.956020 9.110366 20 C 3.986319 7.606410 9.485798 4.748371 6.030993 21 C 4.704684 8.678772 10.823319 6.058156 7.000010 22 C 6.078973 9.901463 11.614876 6.939279 7.898554 23 C 6.761072 10.172268 11.201510 6.741455 7.946883 24 C 6.292580 9.280197 9.915159 5.595312 7.107725 25 C 4.975551 7.967200 8.986160 4.466629 6.101208 26 C 5.264355 2.374248 3.622492 2.358079 2.978452 27 C 6.429182 3.622800 2.346781 2.645306 3.597898 28 C 7.599371 4.075310 1.344367 4.029612 4.598145 29 C 7.842233 3.614905 2.351112 4.943138 5.072043 30 C 6.921930 2.342386 3.607840 4.795024 4.651073 31 C 5.598048 1.354931 4.065024 3.684349 3.641825 32 H 8.061853 6.895832 6.635124 4.773098 3.124949 33 H 6.769502 3.354217 4.881291 4.250997 2.133467 34 H 4.131960 4.782602 5.735365 0.973942 3.229886 35 H 2.847990 2.274861 6.229909 3.357105 4.116255 36 H 2.454295 7.226876 10.619364 6.050334 6.861413 37 H 4.432646 8.681972 11.345305 6.559016 7.246179 38 H 6.777981 10.755719 12.653847 7.956191 8.736348 39 H 7.115131 9.726003 9.760803 5.784250 7.439972 40 H 4.914699 7.361689 7.994317 3.630686 5.625275 41 H 6.572086 4.511423 2.587423 2.246506 3.717443 42 H 8.876483 4.501172 2.595687 5.986456 6.033909 43 H 7.360655 2.554935 4.506247 5.764444 5.384941 44 H 4.132294 2.332490 6.142714 3.360218 2.075700 45 H 3.539365 3.866564 6.737594 2.711376 2.044960 46 H 4.209533 4.652858 5.517832 2.613337 5.167368 47 H 3.468232 4.386126 6.610265 3.937043 5.954505 48 H 4.613224 3.476456 4.914856 3.345994 5.238281 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466665 6.426060 0.000000 9 N 9.122438 11.216614 7.624755 0.000000 10 C 1.319989 1.359454 5.752063 9.906158 0.000000 11 C 2.203600 1.321104 5.646563 11.277642 2.087871 12 C 2.437063 3.601729 3.345280 9.963391 3.473945 13 C 3.301819 4.374531 2.956599 9.969725 4.273043 14 C 4.629234 5.867688 2.474656 10.037514 5.725436 15 C 5.747691 6.877176 3.182556 10.375516 6.759817 16 C 4.751729 6.433600 1.302762 8.885363 6.010598 17 C 6.074863 8.066679 2.305078 7.760405 7.393064 18 C 5.272196 7.378021 1.379613 6.862361 6.578434 19 C 8.199448 10.350207 6.482507 1.159762 9.068536 20 C 5.636214 7.864123 2.463284 5.387729 6.865048 21 C 6.520231 8.772583 3.726283 4.831192 7.711203 22 C 7.228065 9.483344 4.871026 3.508589 8.312366 23 C 7.153664 9.366678 5.079777 2.595342 8.142553 24 C 6.354950 8.518370 4.247491 3.509688 7.341260 25 C 5.545254 7.728060 2.868349 4.832478 6.662116 26 C 3.998984 4.278207 4.421864 11.311783 4.594976 27 C 4.340669 4.331186 5.189465 11.487138 4.670823 28 C 5.403874 4.863470 6.540582 12.802119 5.484442 29 C 6.097510 5.325154 7.210233 13.886123 6.163475 30 C 5.860173 5.278237 6.682770 13.750629 6.105945 31 C 4.879337 4.773827 5.351818 12.528599 5.370664 32 H 2.099128 2.151195 6.384667 9.622664 1.080780 33 H 3.231738 2.148373 6.122255 12.215331 3.147501 34 H 3.256851 5.001823 1.932063 8.131528 4.376310 35 H 5.106152 6.103855 3.316654 10.931492 6.142442 36 H 6.945910 8.964465 3.347735 7.718192 8.253290 37 H 6.884724 9.092892 4.065589 5.634842 8.101641 38 H 8.046183 10.285761 5.828015 3.490564 9.100582 39 H 6.617348 8.665893 4.887704 3.492532 7.480754 40 H 5.158416 7.225165 2.524954 5.646193 6.245525 41 H 4.131831 4.405497 4.940064 10.686799 4.474481 42 H 7.033881 6.032387 8.285019 14.888859 6.971844 43 H 6.658849 5.957685 7.441124 14.659675 6.880005 44 H 3.261410 3.970547 4.038322 10.877242 4.124699 45 H 2.518850 4.195184 2.736280 9.115262 3.753258 46 H 5.642952 6.904630 3.002784 9.652244 6.638963 47 H 6.654734 7.874592 3.486273 10.575183 7.730466 48 H 6.076345 6.861466 4.185210 11.332278 6.940040 11 12 13 14 15 11 C 0.000000 12 C 2.523168 0.000000 13 C 3.344119 1.553600 0.000000 14 C 4.760903 2.549604 1.563936 0.000000 15 C 5.838096 3.921410 2.560089 1.535488 0.000000 16 C 5.441901 2.967705 2.521318 1.506440 2.487581 17 C 7.219146 4.774140 4.810562 3.917196 4.684513 18 C 6.664818 4.354702 4.257004 3.669113 4.360081 19 C 10.323594 8.892648 8.891029 8.910216 9.277471 20 C 7.367213 5.318287 5.262240 4.931683 5.495392 21 C 8.336158 6.338168 6.492846 6.137823 6.787394 22 C 9.206204 7.410021 7.555140 7.334351 7.902713 23 C 9.208827 7.603896 7.589346 7.528698 7.942794 24 C 8.340930 6.779896 6.571185 6.589527 6.879251 25 C 7.377294 5.594390 5.323371 5.230051 5.568203 26 C 3.217990 2.512283 1.526216 2.538086 3.003978 27 C 3.600865 3.567143 2.532942 3.629356 3.682862 28 C 4.234055 4.701943 3.806362 4.779252 4.686113 29 C 4.540401 5.063637 4.350779 5.133901 5.127570 30 C 4.237202 4.383008 3.849024 4.427765 4.660445 31 C 3.580440 3.107806 2.563031 3.125099 3.626187 32 H 3.131392 4.460428 5.201234 6.634618 7.614231 33 H 1.080491 2.855961 3.535377 4.813836 5.836629 34 H 4.362908 2.652117 1.924572 2.491945 3.080467 35 H 4.876512 2.751052 2.166637 1.092189 2.154667 36 H 8.143426 5.732188 5.869581 4.953902 5.684457 37 H 8.575013 6.486981 6.781613 6.303561 7.067395 38 H 10.034270 8.262440 8.511605 8.263924 8.883330 39 H 8.593726 7.243309 6.916079 7.064905 7.216384 40 H 6.843997 5.128450 4.620068 4.608257 4.789281 41 H 3.903549 3.806583 2.724856 3.871267 3.833584 42 H 5.363898 6.108136 5.433620 6.185681 6.095691 43 H 4.894328 5.066067 4.698275 5.102263 5.373616 44 H 2.736714 1.090451 2.190095 2.809523 4.228114 45 H 3.309697 1.090362 2.180602 2.760748 4.197481 46 H 6.018616 4.219406 2.780741 2.169198 1.091994 47 H 6.795551 4.715963 3.511032 2.171849 1.092401 48 H 5.800437 4.242667 2.824619 2.173858 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431522 0.000000 18 C 2.226589 1.365965 0.000000 19 C 7.735248 6.613980 5.702603 0.000000 20 C 3.596544 2.537568 1.474719 4.227968 0.000000 21 C 4.717036 3.034924 2.503563 3.719751 1.400129 22 C 5.972986 4.411746 3.775506 2.453617 2.420839 23 C 6.316614 5.202953 4.267031 1.435580 2.792388 24 C 5.538249 4.939218 3.764725 2.454103 2.420857 25 C 4.155568 3.756543 2.486775 3.720537 1.399732 26 C 3.866633 6.243185 5.749513 10.262146 6.751158 27 C 4.882638 7.241880 6.556920 10.503234 7.366856 28 C 6.138380 8.535629 7.910956 11.839481 8.748457 29 C 6.585716 8.991191 8.552331 12.883973 9.541108 30 C 5.873888 8.213133 7.955551 12.697058 9.080827 31 C 4.527318 6.847209 6.598185 11.453707 7.747890 32 H 6.805565 8.009948 7.107097 8.880272 7.184561 33 H 5.698567 7.610921 7.192596 11.230287 8.047069 34 H 2.457876 4.200355 3.180557 7.074521 3.776304 35 H 2.119980 4.266835 4.328991 9.790771 5.699108 36 H 3.489977 1.079751 2.208526 6.611210 2.939772 37 H 4.822946 2.753628 2.729065 4.584933 2.160919 38 H 6.859855 5.077525 4.648847 2.674889 3.403756 39 H 6.179734 5.875646 4.633394 2.675718 3.403879 40 H 3.777893 4.022726 2.686182 4.594139 2.150686 41 H 4.904791 7.145168 6.286067 9.745986 6.909000 42 H 7.651012 10.059066 9.630254 13.902827 10.613101 43 H 6.517185 8.771477 8.654453 13.588121 9.854769 44 H 3.358025 5.097017 4.952550 9.789977 6.060691 45 H 2.577512 3.928636 3.507556 8.031487 4.422697 46 H 2.772049 4.807239 4.203526 8.591279 5.103793 47 H 2.697623 4.501513 4.416614 9.467462 5.611174 48 H 3.440313 5.716783 5.412912 10.250456 6.538938 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407682 1.399596 0.000000 24 C 2.788811 2.426248 1.399040 0.000000 25 C 2.414099 2.788948 2.407754 1.386151 0.000000 26 C 8.007198 9.044258 9.000798 7.907575 6.704932 27 C 8.681423 9.584309 9.341866 8.136245 7.060453 28 C 10.064635 10.967720 10.702666 9.477000 8.425506 29 C 10.819711 11.822476 11.684390 10.514265 9.381306 30 C 10.294202 11.397412 11.421841 10.345799 9.123356 31 C 8.937476 10.065032 10.149450 9.123904 7.869150 32 H 7.941128 8.373902 8.098958 7.351329 6.863944 33 H 9.045264 10.002551 10.063186 9.176876 8.130112 34 H 5.095077 5.981188 5.820998 4.711713 3.530150 35 H 6.793394 8.061592 8.386166 7.534893 6.162511 36 H 2.942464 4.261739 5.272192 5.280945 4.280868 37 H 1.084432 2.133512 3.385775 3.873000 3.401647 38 H 2.147072 1.083881 2.157194 3.407924 3.872801 39 H 3.872783 3.408038 2.156641 1.083980 2.147735 40 H 3.395335 3.872501 3.390976 2.142662 1.083569 41 H 8.242277 9.030243 8.655845 7.397506 6.423536 42 H 11.897770 12.889416 12.723394 11.533670 10.422595 43 H 11.021044 12.176422 12.284290 11.254666 9.999508 44 H 6.998097 8.150552 8.471144 7.718782 6.494444 45 H 5.341107 6.429203 6.725511 6.024840 4.851471 46 H 6.462550 7.449511 7.319834 6.159865 4.928498 47 H 6.816619 7.973848 8.116522 7.143692 5.827536 48 H 7.844497 8.946615 8.938675 7.825142 6.543031 26 27 28 29 30 26 C 0.000000 27 C 1.393707 0.000000 28 C 2.405835 1.385358 0.000000 29 C 2.824979 2.428798 1.385006 0.000000 30 C 2.442925 2.786006 2.380963 1.390392 0.000000 31 C 1.394848 2.378993 2.720693 2.393956 1.384268 32 H 5.566278 5.501009 6.281921 7.050563 7.102629 33 H 3.044327 3.530637 3.905466 3.892379 3.445924 34 H 3.196961 3.608843 4.993286 5.876863 5.635187 35 H 2.757837 4.039578 4.998174 5.054939 4.098784 36 H 7.296753 8.317007 9.605688 10.030803 9.208219 37 H 8.305109 9.119963 10.488678 11.129281 10.479467 38 H 10.015557 10.600369 11.984614 12.809198 12.338423 39 H 8.135142 8.179502 9.467387 10.597543 10.570626 40 H 5.900403 6.141209 7.484630 8.489425 8.322503 41 H 2.145863 1.081632 2.146134 3.402917 3.867533 42 H 3.907952 3.404623 2.147429 1.083160 2.162382 43 H 3.409998 3.868914 3.377559 2.162364 1.083404 44 H 2.750467 3.990008 4.925124 4.983993 4.055823 45 H 3.461291 4.469468 5.690231 6.121022 5.429979 46 H 3.332342 3.678626 4.771592 5.477335 5.249537 47 H 4.010787 4.743577 5.667943 5.991588 5.427436 48 H 2.669176 3.206160 3.957731 4.272627 3.877745 31 32 33 34 35 31 C 0.000000 32 H 6.408429 0.000000 33 H 2.985744 4.162240 0.000000 34 H 4.435146 5.012011 4.928397 0.000000 35 H 2.823118 7.125839 4.723206 3.494203 0.000000 36 H 7.844704 8.822884 8.540609 5.240342 5.211967 37 H 9.100722 8.398566 9.218302 5.625423 6.806015 38 H 10.991483 9.119708 10.835113 7.001853 8.928563 39 H 9.425032 7.400022 9.455533 4.997789 8.072576 40 H 7.126184 6.512501 7.556247 2.755363 5.623623 41 H 3.366943 5.159736 4.110262 3.168637 4.522184 42 H 3.386798 7.810188 4.654375 6.930177 6.062379 43 H 2.135492 7.895679 3.966268 6.556809 4.571415 44 H 2.819178 5.160338 2.701189 3.632175 2.565106 45 H 4.112914 4.601938 3.798896 2.538013 3.069241 46 H 4.259572 7.385727 6.174233 2.652009 3.061310 47 H 4.434086 8.584026 6.758999 3.894227 2.513311 48 H 3.078337 7.834996 5.639182 3.746491 2.473966 36 37 38 39 40 36 H 0.000000 37 H 2.336524 0.000000 38 H 4.727010 2.457856 0.000000 39 H 6.291391 4.956936 4.302714 0.000000 40 H 4.746958 4.297649 4.956362 2.472547 0.000000 41 H 8.220889 8.792358 10.068599 7.338250 5.459601 42 H 11.094780 12.212363 13.880616 11.576250 9.511050 43 H 9.717433 11.122531 13.085619 11.531961 9.240267 44 H 5.987239 7.001117 8.946940 8.243435 6.076264 45 H 4.834264 5.445997 7.241338 6.599712 4.560652 46 H 5.818172 6.900161 8.476659 6.381037 4.040819 47 H 5.393551 7.007396 8.907986 7.554642 5.156458 48 H 6.714616 8.126111 9.937281 8.086342 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950522 2.518971 0.000000 44 H 4.472658 5.980822 4.535733 0.000000 45 H 4.538799 7.176118 6.086082 1.772262 0.000000 46 H 3.518151 6.437487 6.084134 4.762105 4.409671 47 H 4.912314 6.911392 6.008130 4.909302 4.851864 48 H 3.563933 5.174144 4.576225 4.424998 4.755351 46 47 48 46 H 0.000000 47 H 1.776100 0.000000 48 H 1.774418 1.771317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320422 0.0729791 0.0655364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5115440140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4690892441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000055 -0.000004 0.000031 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3669 3481. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3107 1485. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 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 -0.000002298 0.000004448 0.000000889 2 9 -0.000004014 0.000004348 0.000002531 3 9 -0.000002302 -0.000001278 -0.000000382 4 8 0.000003445 0.000001691 0.000010264 5 7 -0.000014503 -0.000010492 0.000002421 6 7 0.000000649 0.000000326 -0.000003782 7 7 0.000007820 0.000003690 0.000003535 8 7 -0.000002839 0.000007482 -0.000011803 9 7 -0.000001570 -0.000007170 -0.000000732 10 6 0.000008946 0.000000724 -0.000008068 11 6 0.000009767 -0.000003128 0.000006946 12 6 0.000003087 -0.000003545 -0.000005124 13 6 -0.000013422 -0.000002631 0.000001651 14 6 -0.000003359 0.000012433 0.000008198 15 6 -0.000003524 -0.000008467 -0.000001234 16 6 0.000011821 -0.000015096 0.000009187 17 6 -0.000007554 -0.000000665 -0.000004608 18 6 0.000009728 0.000005598 -0.000007722 19 6 0.000000745 0.000004943 -0.000005375 20 6 -0.000002416 -0.000000176 -0.000009208 21 6 0.000005711 -0.000000982 0.000014173 22 6 0.000002222 -0.000004032 -0.000002653 23 6 -0.000003254 -0.000000939 -0.000001909 24 6 -0.000002616 -0.000000705 0.000001490 25 6 0.000005746 -0.000005582 -0.000000434 26 6 0.000001378 0.000002181 -0.000002121 27 6 -0.000003293 0.000000440 0.000002172 28 6 -0.000001651 0.000004072 -0.000002500 29 6 0.000004283 0.000002379 0.000005036 30 6 -0.000003658 0.000002517 0.000001902 31 6 0.000006529 -0.000002436 -0.000004381 32 1 -0.000002065 -0.000000137 0.000000307 33 1 -0.000001008 -0.000001529 -0.000000300 34 1 0.000003659 -0.000001059 -0.000003393 35 1 0.000000152 0.000006108 0.000002422 36 1 -0.000003913 0.000001946 0.000004632 37 1 -0.000005054 0.000001869 0.000003842 38 1 -0.000000232 -0.000001255 -0.000001932 39 1 -0.000000607 -0.000003009 -0.000003230 40 1 0.000000347 -0.000000502 -0.000000164 41 1 -0.000001427 -0.000001560 -0.000000655 42 1 -0.000001913 -0.000001049 -0.000001628 43 1 -0.000001433 0.000000981 -0.000000213 44 1 0.000004876 -0.000000195 0.000006134 45 1 0.000001423 0.000000231 -0.000004400 46 1 -0.000004025 0.000005918 0.000002328 47 1 0.000001101 0.000001397 -0.000000515 48 1 0.000000514 0.000001897 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015096 RMS 0.000004926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014434 RMS 0.000003209 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= 7.23D-09 DEPred=-1.40D-09 R=-5.15D+00 Trust test=-5.15D+00 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00001 0.00002 0.00167 0.00246 0.00283 Eigenvalues --- 0.00358 0.00617 0.00693 0.01051 0.01165 Eigenvalues --- 0.01190 0.01452 0.01557 0.01568 0.01671 Eigenvalues --- 0.01882 0.01912 0.01984 0.02032 0.02087 Eigenvalues --- 0.02122 0.02142 0.02174 0.02204 0.02236 Eigenvalues --- 0.02339 0.02393 0.02417 0.02523 0.02600 Eigenvalues --- 0.03132 0.03244 0.03514 0.03884 0.04017 Eigenvalues --- 0.04090 0.04440 0.04763 0.04992 0.05023 Eigenvalues --- 0.05251 0.05465 0.05627 0.05881 0.06620 Eigenvalues --- 0.07044 0.07366 0.08025 0.08737 0.09795 Eigenvalues --- 0.10953 0.11881 0.12066 0.12364 0.13095 Eigenvalues --- 0.13521 0.13890 0.13955 0.14434 0.14965 Eigenvalues --- 0.15282 0.15557 0.15778 0.15804 0.15916 Eigenvalues --- 0.16141 0.16491 0.16922 0.18042 0.19010 Eigenvalues --- 0.19845 0.20068 0.20490 0.21151 0.21446 Eigenvalues --- 0.21805 0.22079 0.22401 0.22613 0.23236 Eigenvalues --- 0.23996 0.24229 0.24797 0.25652 0.25819 Eigenvalues --- 0.26356 0.26907 0.28422 0.28894 0.29269 Eigenvalues --- 0.30553 0.31212 0.32130 0.32508 0.33157 Eigenvalues --- 0.34210 0.34333 0.34443 0.34554 0.34796 Eigenvalues --- 0.35042 0.35349 0.35434 0.35501 0.35611 Eigenvalues --- 0.35687 0.35756 0.36000 0.36091 0.36410 Eigenvalues --- 0.36593 0.36823 0.38002 0.38563 0.38844 Eigenvalues --- 0.39702 0.40304 0.41844 0.41987 0.42806 Eigenvalues --- 0.44175 0.44424 0.44960 0.46174 0.46484 Eigenvalues --- 0.46850 0.47281 0.48051 0.48836 0.49057 Eigenvalues --- 0.50080 0.50480 0.51708 0.52929 0.56255 Eigenvalues --- 0.59984 0.62781 1.21431 Eigenvalue 1 is 1.24D-05 Eigenvector: D59 D57 D58 D62 D60 1 0.21291 0.20636 0.20594 0.19590 0.18935 D56 D61 D54 D5 D55 1 0.18918 0.18893 0.18263 0.18222 0.18221 Eigenvalue 2 is 1.69D-05 Eigenvector: D33 D34 D30 D31 D35 1 0.26779 0.25008 0.24559 0.22788 0.22450 D36 D32 D37 D38 D51 1 0.20857 0.20230 0.19086 0.16528 0.15411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-5.31705102D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02620 0.14431 0.00349 0.05053 0.77546 Iteration 1 RMS(Cart)= 0.00024906 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 3.27610 0.00000 0.00000 0.00002 0.00002 3.27613 R2 3.24696 -0.00001 -0.00001 0.00000 -0.00002 3.24694 R3 2.56045 0.00000 0.00001 0.00000 0.00002 2.56046 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65312 0.00001 0.00002 0.00001 0.00004 2.65316 R6 1.84048 0.00000 -0.00001 -0.00001 -0.00002 1.84046 R7 2.55542 0.00000 0.00000 -0.00001 0.00000 2.55542 R8 2.54072 0.00000 0.00000 -0.00001 0.00000 2.54071 R9 2.73487 0.00000 -0.00001 0.00001 0.00000 2.73487 R10 2.49442 0.00001 0.00001 -0.00001 0.00000 2.49442 R11 2.56900 -0.00001 -0.00001 0.00001 0.00000 2.56900 R12 2.49652 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46186 -0.00001 -0.00002 -0.00002 -0.00004 2.46182 R14 2.60709 0.00000 0.00001 -0.00001 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04238 0.00000 -0.00001 0.00000 -0.00001 2.04237 R17 2.04183 0.00000 0.00001 0.00001 0.00001 2.04184 R18 2.93588 -0.00001 -0.00004 0.00000 -0.00004 2.93584 R19 2.06065 0.00000 -0.00001 0.00001 0.00000 2.06065 R20 2.06049 0.00000 -0.00001 0.00001 -0.00001 2.06048 R21 2.95541 -0.00001 -0.00003 0.00001 -0.00002 2.95539 R22 2.88413 0.00000 0.00001 0.00001 0.00002 2.88415 R23 2.90165 0.00000 0.00003 0.00000 0.00003 2.90168 R24 2.84676 -0.00001 -0.00002 -0.00001 -0.00002 2.84674 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06357 0.00000 -0.00001 -0.00001 -0.00002 2.06355 R27 2.06434 0.00000 -0.00001 0.00001 0.00000 2.06434 R28 2.06411 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58130 0.00001 0.00002 0.00001 0.00003 2.58133 R30 2.04043 0.00001 0.00001 0.00000 0.00002 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78680 R32 2.71285 0.00000 -0.00001 -0.00003 -0.00004 2.71282 R33 2.64586 0.00001 0.00003 -0.00002 0.00002 2.64588 R34 2.64511 0.00001 0.00001 0.00000 0.00001 2.64512 R35 2.61841 0.00000 -0.00001 0.00001 0.00000 2.61841 R36 2.04928 0.00001 0.00002 0.00001 0.00003 2.04930 R37 2.64485 0.00000 -0.00001 -0.00002 -0.00003 2.64482 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 -0.00001 0.00002 0.00001 2.63373 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 -0.00001 0.00000 -0.00001 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00001 0.00001 2.61590 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00002 1.56315 A2 1.86166 0.00001 0.00001 0.00004 0.00005 1.86171 A3 1.91282 -0.00001 -0.00002 -0.00001 -0.00003 1.91279 A4 2.11192 0.00001 0.00003 0.00001 0.00004 2.11196 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78806 0.00000 0.00001 0.00001 0.00002 1.78808 A7 1.78564 0.00000 -0.00001 -0.00001 -0.00003 1.78561 A8 1.95795 -0.00001 -0.00003 0.00001 -0.00002 1.95794 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12266 0.00000 -0.00001 0.00002 0.00001 2.12267 A11 2.15122 0.00000 0.00001 -0.00001 -0.00001 2.15121 A12 1.92896 0.00001 0.00002 0.00001 0.00004 1.92900 A13 2.14436 -0.00001 -0.00003 0.00000 -0.00003 2.14433 A14 2.20984 0.00000 0.00001 -0.00001 -0.00001 2.20983 A15 1.95457 0.00000 0.00002 0.00001 0.00003 1.95460 A16 1.90153 0.00000 -0.00001 0.00001 -0.00001 1.90153 A17 1.85948 0.00000 0.00000 -0.00001 -0.00001 1.85947 A18 1.93085 0.00000 0.00005 -0.00002 0.00003 1.93088 A19 1.91789 0.00000 -0.00004 0.00002 -0.00002 1.91787 A20 1.89741 0.00000 -0.00002 -0.00001 -0.00003 1.89737 A21 1.91407 -0.00001 -0.00006 0.00002 -0.00004 1.91403 A22 1.92938 0.00001 0.00003 -0.00002 0.00001 1.92938 A23 1.86923 0.00000 0.00000 -0.00001 0.00000 1.86923 A24 1.91524 0.00000 0.00002 -0.00001 0.00001 1.91525 A25 1.90791 0.00001 0.00003 0.00002 0.00005 1.90796 A26 1.92743 0.00000 -0.00002 0.00000 -0.00003 1.92741 A27 1.94385 0.00000 -0.00003 0.00002 -0.00002 1.94383 A28 1.92669 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88489 A30 1.91497 0.00000 -0.00003 0.00000 -0.00003 1.91494 A31 1.90241 0.00000 0.00006 0.00000 0.00006 1.90247 A32 1.88982 0.00000 0.00001 -0.00001 0.00000 1.88983 A33 1.92249 -0.00001 -0.00007 0.00001 -0.00006 1.92244 A34 1.92573 0.00000 0.00003 -0.00001 0.00003 1.92576 A35 1.92863 0.00000 0.00002 0.00000 0.00002 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 -0.00001 -0.00001 -0.00001 1.89637 A38 1.89100 0.00000 0.00002 0.00000 0.00002 1.89103 A39 1.98464 0.00001 0.00003 0.00000 0.00003 1.98467 A40 2.14573 -0.00001 -0.00006 -0.00001 -0.00007 2.14566 A41 2.15273 0.00000 0.00003 0.00001 0.00004 2.15277 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11007 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08170 0.00000 0.00003 0.00001 0.00004 2.08174 A47 2.20851 -0.00001 -0.00003 -0.00001 -0.00005 2.20846 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07928 0.00000 -0.00001 -0.00001 -0.00002 2.07926 A51 2.10640 0.00000 -0.00001 0.00001 0.00000 2.10639 A52 2.10006 0.00000 0.00001 0.00001 0.00001 2.10007 A53 2.07658 0.00000 0.00001 -0.00002 -0.00001 2.07657 A54 2.08812 0.00000 0.00001 0.00001 0.00001 2.08813 A55 2.09955 0.00000 -0.00001 -0.00001 -0.00002 2.09953 A56 2.09547 0.00000 0.00000 0.00000 0.00001 2.09548 A57 2.09188 0.00000 0.00000 0.00002 0.00002 2.09190 A58 2.09324 0.00000 0.00000 -0.00001 -0.00001 2.09323 A59 2.09806 0.00000 0.00001 -0.00001 0.00000 2.09805 A60 2.08824 0.00000 0.00000 0.00001 0.00001 2.08824 A61 2.09525 0.00000 0.00001 -0.00001 0.00000 2.09525 A62 2.09970 0.00000 -0.00001 0.00000 -0.00001 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 0.00000 0.00000 -0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00001 0.00001 2.09901 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 A71 2.10146 0.00000 0.00000 0.00001 0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07595 A74 2.13795 0.00000 0.00000 0.00001 0.00001 2.13795 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10203 0.00000 0.00000 0.00000 -0.00001 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08153 0.00000 -0.00001 0.00000 -0.00001 2.08152 A79 2.11852 0.00000 0.00000 0.00001 0.00001 2.11853 A80 2.08313 0.00000 0.00001 -0.00001 0.00000 2.08313 A81 2.08395 0.00000 0.00000 0.00001 0.00001 2.08396 A82 2.05155 0.00000 -0.00001 -0.00001 -0.00002 2.05153 A83 2.14764 0.00000 0.00001 0.00000 0.00001 2.14765 A84 3.14121 0.00000 -0.00002 -0.00002 -0.00005 3.14117 A85 3.14213 0.00001 0.00012 -0.00002 0.00010 3.14223 D1 0.00015 0.00000 -0.00002 -0.00001 -0.00003 0.00012 D2 3.12783 0.00000 0.00005 -0.00003 0.00003 3.12785 D3 0.00810 0.00000 0.00003 0.00002 0.00005 0.00815 D4 -3.11269 0.00000 -0.00002 0.00004 0.00003 -3.11266 D5 1.25638 0.00000 -0.00005 -0.00010 -0.00015 1.25622 D6 -0.85765 0.00000 -0.00005 -0.00009 -0.00014 -0.85779 D7 -2.95826 0.00000 -0.00004 -0.00007 -0.00011 -2.95837 D8 0.00531 0.00000 0.00000 -0.00001 -0.00002 0.00530 D9 3.08606 0.00000 0.00010 -0.00004 0.00006 3.08612 D10 -0.00645 0.00000 -0.00001 0.00002 0.00002 -0.00644 D11 -3.14111 0.00000 -0.00001 -0.00001 -0.00001 -3.14112 D12 -3.08065 0.00000 -0.00012 0.00005 -0.00007 -3.08072 D13 0.06788 0.00000 -0.00012 0.00002 -0.00010 0.06778 D14 -1.58726 0.00000 -0.00002 -0.00003 -0.00005 -1.58731 D15 2.55425 0.00000 -0.00009 -0.00002 -0.00011 2.55414 D16 0.51014 0.00000 -0.00006 -0.00001 -0.00006 0.51008 D17 1.48025 0.00000 0.00011 -0.00006 0.00005 1.48029 D18 -0.66143 0.00000 0.00004 -0.00005 -0.00001 -0.66145 D19 -2.70554 0.00000 0.00007 -0.00004 0.00003 -2.70550 D20 -0.00265 0.00000 0.00001 0.00000 0.00001 -0.00264 D21 3.13209 0.00000 -0.00007 0.00000 -0.00007 3.13203 D22 -0.00103 0.00000 -0.00002 0.00002 0.00000 -0.00103 D23 -3.13565 0.00000 0.00007 0.00001 0.00008 -3.13557 D24 0.00444 0.00000 0.00001 -0.00002 -0.00001 0.00443 D25 3.13877 0.00000 0.00001 0.00001 0.00002 3.13879 D26 -0.00837 0.00000 0.00001 0.00000 0.00000 -0.00837 D27 -3.13598 0.00000 -0.00007 0.00002 -0.00005 -3.13604 D28 0.01502 0.00000 0.00002 0.00002 0.00004 0.01506 D29 -3.13658 0.00000 -0.00004 -0.00001 -0.00005 -3.13663 D30 0.94800 0.00000 0.00004 0.00013 0.00017 0.94817 D31 3.07053 0.00000 0.00005 0.00011 0.00016 3.07069 D32 -1.09645 0.00000 0.00005 0.00012 0.00017 -1.09628 D33 3.07295 0.00000 0.00008 0.00014 0.00021 3.07316 D34 -1.08771 0.00000 0.00009 0.00012 0.00020 -1.08750 D35 1.02850 0.00000 0.00009 0.00012 0.00021 1.02871 D36 -1.11499 0.00000 0.00006 0.00012 0.00018 -1.11481 D37 1.00754 0.00000 0.00007 0.00010 0.00017 1.00771 D38 3.12374 0.00000 0.00007 0.00010 0.00017 3.12392 D39 -1.04027 0.00000 0.00006 0.00003 0.00009 -1.04019 D40 1.09154 0.00000 0.00001 0.00004 0.00004 1.09159 D41 -3.12862 0.00000 0.00002 0.00002 0.00004 -3.12858 D42 3.12958 0.00001 0.00011 0.00002 0.00013 3.12970 D43 -1.02179 0.00000 0.00006 0.00003 0.00008 -1.02171 D44 1.04123 0.00000 0.00007 0.00002 0.00008 1.04131 D45 1.02516 0.00000 0.00007 0.00000 0.00007 1.02523 D46 -3.12621 0.00000 0.00002 0.00001 0.00003 -3.12618 D47 -1.06319 0.00000 0.00003 0.00000 0.00003 -1.06316 D48 -0.02984 0.00000 0.00012 -0.00003 0.00009 -0.02975 D49 -3.13889 0.00000 0.00002 -0.00005 -0.00004 -3.13892 D50 2.04270 0.00000 0.00006 0.00001 0.00007 2.04277 D51 -1.06634 0.00000 -0.00004 -0.00002 -0.00006 -1.06640 D52 -2.13169 0.00000 0.00009 0.00001 0.00010 -2.13159 D53 1.04245 0.00000 -0.00001 -0.00002 -0.00003 1.04242 D54 1.00606 0.00000 0.00010 -0.00011 -0.00001 1.00605 D55 3.10282 0.00000 0.00008 -0.00011 -0.00003 3.10279 D56 -1.08946 0.00000 0.00014 -0.00011 0.00003 -1.08943 D57 -1.13251 0.00000 0.00012 -0.00012 0.00000 -1.13251 D58 0.96425 0.00000 0.00010 -0.00012 -0.00001 0.96423 D59 3.05515 0.00000 0.00016 -0.00012 0.00004 3.05520 D60 3.08401 0.00000 0.00009 -0.00011 -0.00001 3.08399 D61 -1.10242 0.00000 0.00007 -0.00011 -0.00003 -1.10245 D62 0.98849 0.00000 0.00013 -0.00011 0.00003 0.98851 D63 2.36889 0.00000 0.00012 0.00005 0.00017 2.36906 D64 -0.78795 0.00000 0.00020 0.00003 0.00023 -0.78772 D65 -1.76557 0.00000 0.00007 0.00007 0.00013 -1.76543 D66 1.36078 0.00000 0.00015 0.00004 0.00019 1.36097 D67 0.30888 0.00000 0.00013 0.00006 0.00018 0.30906 D68 -2.84796 0.00000 0.00021 0.00003 0.00025 -2.84772 D69 -0.01460 0.00000 -0.00004 -0.00002 -0.00006 -0.01467 D70 3.13785 0.00000 0.00002 0.00001 0.00003 3.13788 D71 3.10409 0.00000 0.00002 -0.00005 -0.00004 3.10406 D72 -0.02664 0.00000 0.00008 -0.00002 0.00006 -0.02658 D73 2.83229 0.00000 -0.00009 0.00008 -0.00001 2.83229 D74 -0.30727 0.00000 -0.00012 0.00004 -0.00007 -0.30734 D75 -0.32065 0.00000 -0.00015 0.00005 -0.00011 -0.32076 D76 2.82297 0.00000 -0.00018 0.00001 -0.00017 2.82280 D77 3.13216 0.00000 -0.00007 -0.00003 -0.00010 3.13205 D78 -0.02833 0.00000 -0.00002 -0.00004 -0.00006 -0.02839 D79 -0.01146 0.00000 -0.00004 0.00001 -0.00004 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13578 0.00000 0.00005 0.00006 0.00011 -3.13567 D82 -0.00041 0.00000 0.00005 0.00003 0.00008 -0.00032 D83 0.00781 0.00000 0.00002 0.00002 0.00004 0.00785 D84 -3.14001 0.00000 0.00003 -0.00001 0.00002 -3.13999 D85 0.00725 0.00000 0.00003 -0.00002 0.00001 0.00726 D86 3.13910 0.00000 0.00004 -0.00004 0.00000 3.13910 D87 -3.11571 0.00000 -0.00001 -0.00001 -0.00002 -3.11573 D88 0.01614 0.00000 -0.00001 -0.00003 -0.00003 0.01611 D89 3.13833 0.00000 0.00004 -0.00002 0.00002 3.13835 D90 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D91 0.00645 0.00000 0.00004 0.00000 0.00003 0.00649 D92 -3.13118 0.00000 -0.00001 0.00002 0.00001 -3.13116 D93 3.14127 0.00000 -0.00006 0.00005 -0.00001 3.14126 D94 0.00264 0.00000 -0.00003 0.00003 0.00000 0.00264 D95 -0.00429 0.00000 -0.00001 0.00002 0.00001 -0.00428 D96 3.14026 0.00000 0.00002 0.00001 0.00002 3.14029 D97 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D98 -3.13537 0.00000 0.00000 -0.00001 -0.00001 -3.13538 D99 3.13860 0.00000 -0.00002 -0.00002 -0.00004 3.13856 D100 0.00325 0.00000 -0.00003 0.00001 -0.00002 0.00323 D101 -3.10920 0.00000 -0.00009 -0.00005 -0.00014 -3.10934 D102 0.02673 0.00000 -0.00004 -0.00005 -0.00008 0.02664 D103 0.00159 0.00000 0.00001 -0.00003 -0.00002 0.00157 D104 3.13752 0.00000 0.00006 -0.00002 0.00004 3.13756 D105 -0.02279 0.00000 0.00009 0.00005 0.00014 -0.02265 D106 3.10806 0.00000 0.00012 0.00005 0.00017 3.10823 D107 -3.13280 0.00000 -0.00001 0.00002 0.00002 -3.13279 D108 -0.00195 0.00000 0.00002 0.00002 0.00004 -0.00191 D109 3.13940 0.00000 0.00004 0.00001 0.00005 3.13945 D110 -0.00020 0.00000 -0.00002 0.00001 0.00000 -0.00020 D111 0.00351 0.00000 -0.00001 0.00001 -0.00001 0.00351 D112 -3.13609 0.00000 -0.00007 0.00001 -0.00006 -3.13615 D113 -3.14053 0.00000 -0.00005 0.00000 -0.00005 -3.14057 D114 0.00026 0.00000 0.00004 0.00001 0.00005 0.00031 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13985 0.00000 0.00010 0.00001 0.00011 3.13996 D117 0.00060 0.00000 0.00002 0.00000 0.00002 0.00062 D118 3.14113 0.00000 0.00006 0.00000 0.00006 3.14118 D119 -3.14017 0.00000 -0.00007 -0.00001 -0.00009 -3.14026 D120 0.00035 0.00000 -0.00004 -0.00001 -0.00005 0.00030 D121 3.13190 0.00000 -0.00001 -0.00001 -0.00002 3.13188 D122 0.00086 0.00000 -0.00003 -0.00001 -0.00004 0.00082 D123 -0.00865 0.00000 -0.00004 -0.00001 -0.00006 -0.00870 D124 -3.13969 0.00000 -0.00007 -0.00001 -0.00008 -3.13977 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000949 0.000006 NO RMS Displacement 0.000249 0.000004 NO Predicted change in Energy=-8.491357D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992545 7.929268 6.676444 2 9 0 -2.010153 10.812104 2.836387 3 9 0 2.406597 9.472970 -0.004720 4 8 0 1.072804 8.393361 4.466297 5 7 0 1.119697 11.166139 5.085574 6 7 0 2.149128 10.902595 5.921901 7 7 0 2.709312 12.540231 4.466365 8 7 0 -0.511062 7.358997 6.486054 9 7 0 3.787627 4.282130 11.980772 10 6 0 3.073355 11.751107 5.511773 11 6 0 1.474096 12.137716 4.226455 12 6 0 -0.104022 10.395667 5.143612 13 6 0 -0.064780 9.168881 4.191215 14 6 0 -1.365155 8.318861 4.371087 15 6 0 -1.373243 7.103153 3.433135 16 6 0 -1.498630 7.859577 5.799572 17 6 0 -2.208908 7.238174 8.040460 18 6 0 -0.890655 7.009109 7.765436 19 6 0 2.996698 4.745180 11.270095 20 6 0 0.109853 6.431292 8.681893 21 6 0 -0.108098 6.401553 10.064644 22 6 0 0.832731 5.846432 10.917040 23 6 0 2.017001 5.317821 10.390826 24 6 0 2.250621 5.350165 9.011816 25 6 0 1.300438 5.904128 8.168208 26 6 0 0.060103 9.652981 2.749196 27 6 0 1.185087 9.327100 1.993787 28 6 0 1.309006 9.802131 0.698331 29 6 0 0.347631 10.602793 0.104251 30 6 0 -0.780345 10.934216 0.846559 31 6 0 -0.902562 10.458356 2.140711 32 1 0 4.042250 11.807106 5.987355 33 1 0 0.809929 12.515964 3.462724 34 1 0 0.910187 7.951493 5.318852 35 1 0 -2.220177 8.956041 4.134808 36 1 0 -2.757188 7.025015 8.945906 37 1 0 -1.010896 6.829860 10.485989 38 1 0 0.658496 5.828861 11.986678 39 1 0 3.169289 4.941101 8.607177 40 1 0 1.475332 5.925720 7.099065 41 1 0 1.959366 8.707887 2.426214 42 1 0 0.479408 10.957033 -0.910828 43 1 0 -1.564433 11.557464 0.433598 44 1 0 -0.944009 11.046141 4.897884 45 1 0 -0.211262 10.060679 6.175680 46 1 0 -0.493033 6.482709 3.613983 47 1 0 -2.268982 6.500615 3.600283 48 1 0 -1.365268 7.425129 2.389416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901212 0.000000 3 F 8.727640 5.419672 0.000000 4 O 4.650504 4.244001 4.789004 0.000000 5 N 5.469802 3.870418 5.516705 2.841478 0.000000 6 N 5.987221 5.179595 6.102046 3.094109 1.352268 7 N 7.658760 5.283616 5.430500 4.458103 2.190531 8 N 2.553276 5.243214 7.423730 2.767302 4.372076 9 N 9.349237 12.644152 13.134081 8.985534 10.102039 10 C 7.263474 5.820778 6.005512 4.045946 2.083414 11 C 6.607901 3.978633 5.086578 3.773427 1.344487 12 C 4.095884 3.021596 5.801715 2.419277 1.447233 13 C 4.035444 2.884478 4.879144 1.403993 2.488353 14 C 2.848658 2.997930 5.891160 2.440954 3.846033 15 C 3.718018 3.810260 5.632235 2.952153 5.045113 16 C 1.733651 4.214206 7.179389 2.945304 4.277707 17 C 1.718208 6.316237 9.540551 4.987858 5.936318 18 C 2.539791 6.325470 8.793054 4.081132 5.338920 19 C 8.192135 11.532716 12.240167 7.956272 9.110442 20 C 3.986305 7.606305 9.485994 4.748498 6.030926 21 C 4.704662 8.678621 10.823557 6.058326 6.999993 22 C 6.078946 9.901355 11.615234 6.939493 7.898583 23 C 6.761053 10.172250 11.201984 6.741699 7.946929 24 C 6.292577 9.280242 9.915633 5.595538 7.107737 25 C 4.975565 7.967217 8.986488 4.466793 6.101152 26 C 5.264325 2.374263 3.622498 2.358101 2.978431 27 C 6.429139 3.622812 2.346784 2.645333 3.597984 28 C 7.599263 4.075310 1.344370 4.029640 4.598289 29 C 7.842081 3.614903 2.351109 4.943168 5.072181 30 C 6.921785 2.342382 3.607840 4.795061 4.651150 31 C 5.597963 1.354939 4.065020 3.684375 3.641799 32 H 8.062308 6.895666 6.635399 4.773351 3.124959 33 H 6.769386 3.353848 4.881837 4.251131 2.133454 34 H 4.132175 4.782689 5.735378 0.973931 3.229901 35 H 2.847934 2.274857 6.229763 3.357114 4.116217 36 H 2.454286 7.226778 10.619363 6.050463 6.861582 37 H 4.432636 8.681773 11.345495 6.559194 7.246187 38 H 6.777934 10.755566 12.654209 7.956408 8.736388 39 H 7.115130 9.726115 9.761368 5.784482 7.440001 40 H 4.914747 7.361778 7.994623 3.630805 5.625177 41 H 6.572071 4.511435 2.587433 2.246521 3.717559 42 H 8.876290 4.501171 2.595675 5.986485 6.034114 43 H 7.360465 2.554921 4.506253 5.764479 5.385031 44 H 4.132151 2.332639 6.143041 3.360214 2.075694 45 H 3.539663 3.866720 6.737650 2.711229 2.044951 46 H 4.209366 4.652953 5.517656 2.613212 5.167301 47 H 3.468048 4.386282 6.609991 3.937003 5.954523 48 H 4.613111 3.476673 4.914520 3.345908 5.238270 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466762 6.426129 0.000000 9 N 9.122782 11.217188 7.624812 0.000000 10 C 1.319990 1.359456 5.752208 9.906753 0.000000 11 C 2.203572 1.321111 5.646485 11.277947 2.087854 12 C 2.437087 3.601759 3.345026 9.963283 3.473972 13 C 3.301882 4.374619 2.956541 9.969883 4.273131 14 C 4.629351 5.867736 2.474652 10.037612 5.725543 15 C 5.747767 6.877255 3.182629 10.375685 6.759915 16 C 4.751953 6.433718 1.302739 8.885374 6.010813 17 C 6.075257 8.066898 2.305093 7.760327 7.393451 18 C 5.272393 7.378139 1.379612 6.862346 6.578671 19 C 8.199714 10.350659 6.482551 1.159761 9.069022 20 C 5.636377 7.864286 2.463306 5.387720 6.865307 21 C 6.520488 8.772793 3.726310 4.831167 7.711551 22 C 7.228353 9.483654 4.871064 3.508558 8.312791 23 C 7.153911 9.367056 5.079837 2.595322 8.142986 24 C 6.355105 8.518719 4.247561 3.509670 7.341612 25 C 5.545343 7.728287 2.868417 4.832456 6.662360 26 C 3.998953 4.278223 4.421843 11.312049 4.594960 27 C 4.340696 4.331410 5.189491 11.487594 4.670931 28 C 5.403935 4.863757 6.540589 12.802634 5.484584 29 C 6.097567 5.325339 7.210200 13.886544 6.163561 30 C 5.860197 5.278256 6.682710 13.750902 6.105942 31 C 4.879299 4.773730 5.351757 12.528784 5.370584 32 H 2.099127 2.151187 6.384906 9.623469 1.080774 33 H 3.231713 2.148381 6.122079 12.215557 3.147491 34 H 3.256938 5.002009 1.932191 8.131732 4.376480 35 H 5.106232 6.103786 3.316623 10.931528 6.142467 36 H 6.946378 8.964737 3.347760 7.718059 8.253753 37 H 6.885043 9.093083 4.065624 5.634814 8.102012 38 H 8.046506 10.286079 5.828039 3.490540 9.101040 39 H 6.617465 8.666295 4.887777 3.492525 7.481104 40 H 5.158391 7.225342 2.525039 5.646163 6.245663 41 H 4.131898 4.405847 4.940123 10.687349 4.474688 42 H 7.033998 6.032677 8.284972 14.889325 6.972010 43 H 6.658893 5.957678 7.441031 14.659886 6.880002 44 H 3.261398 3.970550 4.037915 10.876926 4.124688 45 H 2.518862 4.195198 2.735928 9.114924 3.753269 46 H 5.642951 6.904719 3.002832 9.652448 6.639032 47 H 6.654850 7.874672 3.486370 10.575290 7.730590 48 H 6.076364 6.861500 4.185270 11.332470 6.940070 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344153 1.553577 0.000000 14 C 4.760874 2.549583 1.563926 0.000000 15 C 5.838110 3.921391 2.560078 1.535502 0.000000 16 C 5.441899 2.967653 2.521312 1.506428 2.487554 17 C 7.219187 4.774100 4.810571 3.917154 4.684443 18 C 6.664761 4.354483 4.256963 3.669088 4.360111 19 C 10.323796 8.892483 8.891137 8.910290 9.277627 20 C 7.367181 5.318029 5.262231 4.931694 5.495492 21 C 8.336148 6.337943 6.492853 6.137822 6.787470 22 C 9.206276 7.409825 7.555191 7.334378 7.902816 23 C 9.208973 7.603717 7.589443 7.528777 7.942961 24 C 8.341075 6.779707 6.571291 6.589640 6.879465 25 C 7.377343 5.594158 5.323429 5.230148 5.568406 26 C 3.218009 2.512319 1.526227 2.538063 3.003976 27 C 3.601097 3.567217 2.532961 3.629303 3.682760 28 C 4.234368 4.702070 3.806381 4.779160 4.685947 29 C 4.540647 5.063798 4.350801 5.133797 5.127413 30 C 4.237288 4.383163 3.849047 4.427684 4.660359 31 C 3.580374 3.107895 2.563043 3.125061 3.626195 32 H 3.131371 4.460452 5.201350 6.634773 7.614380 33 H 1.080497 2.855933 3.535361 4.813708 5.836578 34 H 4.363002 2.652039 1.924619 2.492067 3.080530 35 H 4.876383 2.751058 2.166615 1.092195 2.154725 36 H 8.143506 5.732191 5.869608 4.953863 5.684369 37 H 8.574980 6.486785 6.781617 6.303542 7.067442 38 H 10.034336 8.262245 8.511644 8.263927 8.883405 39 H 8.593932 7.243144 6.916216 7.065048 7.216632 40 H 6.844033 5.128214 4.620133 4.608400 4.789548 41 H 3.903855 3.806628 2.724869 3.871216 3.833451 42 H 5.364243 6.108336 5.433643 6.185547 6.095468 43 H 4.894396 5.066242 4.698295 5.102164 5.373515 44 H 2.736710 1.090448 2.190097 2.809436 4.228107 45 H 3.309681 1.090358 2.180564 2.760789 4.197466 46 H 6.018623 4.219281 2.780669 2.169161 1.091983 47 H 6.795559 4.715967 3.511033 2.171879 1.092400 48 H 5.800446 4.242691 2.824610 2.173885 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226556 1.365979 0.000000 19 C 7.735248 6.613916 5.702589 0.000000 20 C 3.596525 2.537547 1.474713 4.227959 0.000000 21 C 4.717018 3.034906 2.503573 3.719737 1.400139 22 C 5.972979 4.411714 3.775511 2.453601 2.420846 23 C 6.316629 5.202911 4.267035 1.435562 2.792398 24 C 5.538280 4.939181 3.764727 2.454070 2.420863 25 C 4.155598 3.756528 2.486784 3.720506 1.399738 26 C 3.866618 6.243170 5.749492 10.262349 6.751195 27 C 4.882618 7.241897 6.556960 10.503610 7.366994 28 C 6.138322 8.535599 7.910971 11.839901 8.748588 29 C 6.585635 8.991105 8.552291 12.884303 9.541169 30 C 5.873812 8.213022 7.955469 12.697256 9.080816 31 C 4.527274 6.847127 6.598104 11.453831 7.747857 32 H 6.805850 8.010453 7.107454 8.880953 7.184961 33 H 5.698442 7.610789 7.192410 11.230409 8.046929 34 H 2.458035 4.200562 3.180706 7.074692 3.776452 35 H 2.119977 4.266768 4.328930 9.790784 5.699068 36 H 3.489969 1.079760 2.208554 6.611105 2.939751 37 H 4.822936 2.753646 2.729102 4.584923 2.160948 38 H 6.859831 5.077480 4.648842 2.674891 3.403753 39 H 6.179775 5.875603 4.633393 2.675688 3.403881 40 H 3.777954 4.022733 2.686201 4.594097 2.150693 41 H 4.904784 7.145230 6.286156 9.746452 6.909204 42 H 7.650904 10.058952 9.630199 13.903192 10.613161 43 H 6.517083 8.771315 8.654326 13.588259 9.854706 44 H 3.357802 5.096702 4.952104 9.789604 6.060213 45 H 2.577523 3.928680 3.507275 8.031102 4.422292 46 H 2.771965 4.807146 4.203542 8.591466 5.103903 47 H 2.697608 4.501418 4.416656 9.467573 5.611275 48 H 3.440304 5.716727 5.412940 10.250626 6.539033 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407679 1.399581 0.000000 24 C 2.788803 2.426226 1.399033 0.000000 25 C 2.414099 2.788934 2.407748 1.386145 0.000000 26 C 8.007237 9.044359 9.000976 7.907781 6.705074 27 C 8.681584 9.584553 9.342199 8.136591 7.060703 28 C 10.064787 10.967972 10.703026 9.477377 8.425768 29 C 10.819775 11.822635 11.684663 10.514570 9.381508 30 C 10.294175 11.397462 11.422000 10.346004 9.123485 31 C 8.937423 10.065040 10.149549 9.124049 7.869238 32 H 7.941643 8.374512 8.099569 7.351830 6.864314 33 H 9.045117 10.002499 10.063244 9.176965 8.130101 34 H 5.095268 5.981386 5.821184 4.711863 3.530273 35 H 6.793323 8.061549 8.386184 7.534958 6.162566 36 H 2.942441 4.261683 5.272114 5.280873 4.280833 37 H 1.084445 2.133517 3.385776 3.873006 3.401669 38 H 2.147057 1.083878 2.157183 3.407905 3.872785 39 H 3.872777 3.408020 2.156639 1.083982 2.147725 40 H 3.395339 3.872487 3.390964 2.142651 1.083569 41 H 8.242524 9.030578 8.656264 7.397924 6.423841 42 H 11.897838 12.889590 12.723690 11.533995 10.422803 43 H 11.020952 12.176404 12.284389 11.254822 9.999594 44 H 6.997597 8.150093 8.470752 7.718435 6.494063 45 H 5.340776 6.428864 6.725126 6.024407 4.851012 46 H 6.462646 7.449640 7.320030 6.160105 4.928718 47 H 6.816684 7.973926 8.116657 7.143881 5.827734 48 H 7.844572 8.946722 8.938851 7.825363 6.543230 26 27 28 29 30 26 C 0.000000 27 C 1.393711 0.000000 28 C 2.405838 1.385358 0.000000 29 C 2.824987 2.428800 1.385003 0.000000 30 C 2.442938 2.786014 2.380961 1.390393 0.000000 31 C 1.394850 2.378992 2.720685 2.393954 1.384272 32 H 5.566276 5.501127 6.282063 7.050637 7.102615 33 H 3.044345 3.530917 3.905872 3.892722 3.446044 34 H 3.197004 3.608868 4.993309 5.876898 5.635241 35 H 2.757774 4.039490 4.998038 5.054782 4.098643 36 H 7.296748 8.317036 9.605665 10.030716 9.208104 37 H 8.305119 9.120090 10.488784 11.129290 10.479384 38 H 10.015639 10.600606 11.984858 12.809337 12.338442 39 H 8.135403 8.179913 9.467846 10.597937 10.570914 40 H 5.900568 6.141457 7.484893 8.489649 8.322676 41 H 2.145861 1.081632 2.146141 3.402921 3.867540 42 H 3.907960 3.404622 2.147423 1.083161 2.162385 43 H 3.410010 3.868923 3.377563 2.162372 1.083406 44 H 2.750635 3.990229 4.925432 4.984356 4.056174 45 H 3.461307 4.469470 5.690292 6.121152 5.430143 46 H 3.332332 3.678544 4.771471 5.477228 5.249486 47 H 4.010784 4.743463 5.667745 5.991391 5.427325 48 H 2.669166 3.205983 3.957481 4.272418 3.877658 31 32 33 34 35 31 C 0.000000 32 H 6.408350 0.000000 33 H 2.985648 4.162227 0.000000 34 H 4.435200 5.012232 4.928454 0.000000 35 H 2.823027 7.125903 4.722954 3.494318 0.000000 36 H 7.844625 8.823479 8.540499 5.240565 5.211900 37 H 9.100625 8.399106 9.218103 5.625648 6.805917 38 H 10.991459 9.120366 10.835038 7.002057 8.928486 39 H 9.425245 7.400511 9.455714 4.997908 8.072681 40 H 7.126320 6.512732 7.556259 2.755413 5.623740 41 H 3.366940 5.159970 4.110597 3.168637 4.522107 42 H 3.386800 7.810339 4.654833 6.930206 6.062192 43 H 2.135497 7.895658 3.966348 6.556865 4.571253 44 H 2.819434 5.160310 2.701178 3.632093 2.565035 45 H 4.113030 4.601939 3.798866 2.537807 3.069385 46 H 4.259579 7.385858 6.174201 2.651968 3.061317 47 H 4.434092 8.584207 6.758923 3.894309 2.513407 48 H 3.078379 7.835058 5.639155 3.746512 2.474056 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726942 2.457831 0.000000 39 H 6.291309 4.956944 4.302700 0.000000 40 H 4.746946 4.297680 4.956346 2.472523 0.000000 41 H 8.220968 8.792577 10.068938 7.338725 5.459878 42 H 11.094662 12.212371 13.880774 11.576671 9.511275 43 H 9.717260 11.122374 13.085563 11.532206 9.240409 44 H 5.986949 7.000601 8.946453 8.243154 6.075946 45 H 4.834371 5.445766 7.241026 6.599271 4.560167 46 H 5.818066 6.900229 8.476765 6.381312 4.041100 47 H 5.393424 7.007433 8.908029 7.554856 5.156729 48 H 6.714543 8.126156 9.937360 8.086603 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950532 2.518985 0.000000 44 H 4.472825 5.981237 4.536102 0.000000 45 H 4.538740 7.176286 6.086291 1.772235 0.000000 46 H 3.518021 6.437324 6.084069 4.762005 4.409485 47 H 4.912170 6.911109 6.007995 4.909289 4.851900 48 H 3.563708 5.173856 4.576143 4.425109 4.755381 46 47 48 46 H 0.000000 47 H 1.776092 0.000000 48 H 1.774405 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320487 0.0729762 0.0655345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4974387865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4549843196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000070 -0.000022 -0.000008 Rot= 1.000000 0.000001 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001628 0.000000965 -0.000001511 2 9 0.000001177 0.000000384 0.000002350 3 9 -0.000003465 0.000000448 0.000001741 4 8 0.000004065 0.000008245 -0.000004896 5 7 0.000000246 0.000000158 -0.000000862 6 7 0.000003289 -0.000007911 0.000005043 7 7 -0.000006124 -0.000006111 0.000006436 8 7 0.000010466 -0.000001161 0.000002781 9 7 0.000002629 -0.000005216 -0.000000715 10 6 0.000001940 0.000003257 -0.000006585 11 6 0.000004464 0.000004643 -0.000009167 12 6 0.000001044 0.000003706 0.000000434 13 6 0.000001819 -0.000009070 0.000002715 14 6 -0.000002664 0.000006298 -0.000000429 15 6 -0.000004731 0.000001974 -0.000002386 16 6 -0.000009486 0.000003530 -0.000000435 17 6 0.000001335 0.000000947 0.000000539 18 6 -0.000006714 -0.000001258 0.000001316 19 6 0.000002166 -0.000004248 0.000005841 20 6 0.000003905 -0.000004702 -0.000002478 21 6 -0.000001272 0.000000418 0.000009389 22 6 -0.000008036 0.000004030 0.000002933 23 6 0.000000336 -0.000000262 -0.000010761 24 6 0.000001960 -0.000000524 -0.000005561 25 6 -0.000001323 -0.000002585 -0.000002724 26 6 0.000000667 0.000000393 -0.000001985 27 6 -0.000006179 0.000000337 0.000005196 28 6 0.000002764 0.000000017 -0.000002251 29 6 -0.000001630 0.000000378 0.000001494 30 6 -0.000001329 0.000000397 0.000005567 31 6 0.000001133 0.000001647 -0.000002947 32 1 0.000002529 -0.000003258 0.000000922 33 1 0.000002506 -0.000000921 0.000002348 34 1 -0.000006398 0.000000658 0.000001381 35 1 0.000001080 0.000000030 0.000001070 36 1 0.000001765 0.000002753 0.000000354 37 1 0.000002431 -0.000000839 -0.000001355 38 1 0.000000322 -0.000002338 0.000000260 39 1 -0.000000787 -0.000001729 -0.000002071 40 1 -0.000000891 -0.000000898 -0.000001307 41 1 -0.000001001 -0.000000961 -0.000001246 42 1 -0.000000752 0.000001596 -0.000000337 43 1 0.000000876 0.000001603 0.000000846 44 1 0.000003641 0.000001534 0.000000846 45 1 0.000001736 -0.000001009 -0.000002300 46 1 0.000000776 -0.000000183 0.000001967 47 1 -0.000000261 0.000003177 -0.000000533 48 1 -0.000001655 0.000001660 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010761 RMS 0.000003516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010902 RMS 0.000002142 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= -5.78D-09 DEPred=-8.49D-09 R= 6.80D-01 Trust test= 6.80D-01 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00003 0.00016 0.00199 0.00265 0.00286 Eigenvalues --- 0.00350 0.00627 0.00750 0.00854 0.01009 Eigenvalues --- 0.01225 0.01432 0.01572 0.01616 0.01693 Eigenvalues --- 0.01732 0.01896 0.01935 0.02025 0.02096 Eigenvalues --- 0.02126 0.02164 0.02178 0.02212 0.02232 Eigenvalues --- 0.02265 0.02341 0.02403 0.02534 0.02680 Eigenvalues --- 0.02979 0.03196 0.03553 0.03618 0.04134 Eigenvalues --- 0.04300 0.04426 0.04953 0.05013 0.05114 Eigenvalues --- 0.05311 0.05510 0.05777 0.05891 0.06728 Eigenvalues --- 0.06917 0.07310 0.07732 0.08557 0.10178 Eigenvalues --- 0.10948 0.11933 0.12161 0.12278 0.12785 Eigenvalues --- 0.13683 0.13939 0.14025 0.14143 0.15180 Eigenvalues --- 0.15604 0.15633 0.15739 0.15836 0.16072 Eigenvalues --- 0.16384 0.16610 0.17126 0.18028 0.18281 Eigenvalues --- 0.19098 0.20039 0.20547 0.20861 0.21506 Eigenvalues --- 0.21806 0.22032 0.22520 0.22776 0.23164 Eigenvalues --- 0.23626 0.24201 0.24833 0.25670 0.25939 Eigenvalues --- 0.26346 0.26883 0.28068 0.28702 0.29263 Eigenvalues --- 0.30859 0.31637 0.32341 0.33096 0.33509 Eigenvalues --- 0.34028 0.34241 0.34406 0.34562 0.34923 Eigenvalues --- 0.34975 0.35182 0.35386 0.35587 0.35629 Eigenvalues --- 0.35707 0.35759 0.35976 0.36076 0.36458 Eigenvalues --- 0.36731 0.37231 0.37531 0.38628 0.39181 Eigenvalues --- 0.39682 0.39865 0.41025 0.42101 0.42760 Eigenvalues --- 0.43367 0.44632 0.44790 0.44988 0.46522 Eigenvalues --- 0.46835 0.47622 0.48052 0.48726 0.48928 Eigenvalues --- 0.49438 0.50694 0.51744 0.52674 0.56662 Eigenvalues --- 0.60500 0.62628 1.18258 Eigenvalue 1 is 2.66D-05 Eigenvector: D18 D15 D19 D16 D17 1 -0.23006 -0.22518 -0.22502 -0.22014 -0.19851 D14 D53 D94 D51 D91 1 -0.19363 0.18671 -0.17798 0.17558 0.16845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-2.11962129D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.13956 -0.04815 -0.15314 0.01259 1.32827 Iteration 1 RMS(Cart)= 0.00067673 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27613 0.00000 -0.00002 -0.00001 -0.00003 3.27609 R2 3.24694 0.00000 0.00000 0.00003 0.00003 3.24697 R3 2.56046 0.00000 0.00000 -0.00001 -0.00001 2.56046 R4 2.54049 0.00000 -0.00001 0.00003 0.00002 2.54051 R5 2.65316 -0.00001 -0.00001 -0.00009 -0.00010 2.65306 R6 1.84046 0.00000 0.00001 0.00003 0.00004 1.84051 R7 2.55542 0.00000 0.00001 0.00007 0.00007 2.55549 R8 2.54071 0.00000 0.00001 -0.00002 -0.00001 2.54070 R9 2.73487 0.00000 -0.00001 -0.00005 -0.00007 2.73481 R10 2.49442 0.00000 0.00001 0.00006 0.00007 2.49449 R11 2.56900 0.00000 -0.00001 -0.00006 -0.00008 2.56892 R12 2.49654 -0.00001 -0.00001 -0.00006 -0.00007 2.49646 R13 2.46182 0.00001 0.00002 -0.00004 -0.00001 2.46181 R14 2.60709 0.00000 0.00001 -0.00003 -0.00002 2.60707 R15 2.19163 0.00000 0.00000 0.00005 0.00006 2.19169 R16 2.04237 0.00000 0.00000 0.00001 0.00002 2.04238 R17 2.04184 0.00000 -0.00001 -0.00005 -0.00005 2.04179 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93583 R19 2.06065 0.00000 -0.00001 -0.00003 -0.00003 2.06062 R20 2.06048 0.00000 -0.00001 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00001 -0.00011 -0.00012 2.95527 R22 2.88415 -0.00001 -0.00001 0.00001 0.00000 2.88415 R23 2.90168 0.00000 0.00000 0.00002 0.00002 2.90170 R24 2.84674 0.00000 0.00001 -0.00002 -0.00001 2.84673 R25 2.06395 0.00000 -0.00001 0.00000 0.00000 2.06395 R26 2.06355 0.00000 0.00001 0.00007 0.00007 2.06362 R27 2.06434 0.00000 -0.00001 -0.00003 -0.00004 2.06430 R28 2.06411 0.00000 0.00000 -0.00002 -0.00002 2.06409 R29 2.58133 0.00000 0.00000 -0.00003 -0.00004 2.58129 R30 2.04045 0.00000 0.00000 0.00003 0.00003 2.04048 R31 2.78680 0.00000 0.00001 -0.00007 -0.00005 2.78675 R32 2.71282 0.00001 0.00003 -0.00010 -0.00006 2.71275 R33 2.64588 0.00001 0.00002 -0.00004 -0.00002 2.64586 R34 2.64512 0.00000 0.00000 0.00000 -0.00001 2.64512 R35 2.61841 0.00000 -0.00001 0.00006 0.00005 2.61846 R36 2.04930 0.00000 -0.00001 -0.00001 -0.00002 2.04929 R37 2.64482 0.00001 0.00003 -0.00007 -0.00004 2.64478 R38 2.04823 0.00000 0.00000 -0.00001 -0.00001 2.04822 R39 2.64379 0.00001 0.00000 -0.00001 -0.00001 2.64378 R40 2.61943 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04763 R43 2.63373 -0.00001 -0.00002 -0.00003 -0.00005 2.63368 R44 2.63588 0.00000 0.00000 0.00007 0.00006 2.63595 R45 2.61795 0.00000 0.00001 -0.00008 -0.00007 2.61788 R46 2.04399 0.00000 0.00000 0.00002 0.00002 2.04401 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 -0.00001 0.00000 2.04687 R50 2.61590 0.00000 -0.00001 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 -0.00001 -0.00001 2.04733 A1 1.56315 0.00000 0.00000 -0.00003 -0.00003 1.56312 A2 1.86171 -0.00001 -0.00005 -0.00011 -0.00016 1.86156 A3 1.91279 0.00000 0.00001 0.00001 0.00002 1.91281 A4 2.11196 0.00000 -0.00001 -0.00009 -0.00010 2.11186 A5 2.25651 0.00000 0.00000 0.00008 0.00008 2.25659 A6 1.78808 0.00000 -0.00001 -0.00006 -0.00007 1.78801 A7 1.78561 0.00000 0.00002 0.00003 0.00005 1.78566 A8 1.95794 0.00000 -0.00001 -0.00002 -0.00003 1.95791 A9 2.00928 0.00000 0.00000 0.00001 0.00001 2.00930 A10 2.12267 0.00000 -0.00002 -0.00004 -0.00006 2.12261 A11 2.15121 0.00000 0.00002 0.00003 0.00004 2.15126 A12 1.92900 0.00000 -0.00002 0.00000 -0.00001 1.92899 A13 2.14433 0.00000 -0.00001 0.00001 0.00001 2.14434 A14 2.20983 0.00000 0.00002 -0.00002 0.00000 2.20984 A15 1.95460 0.00000 -0.00002 -0.00007 -0.00009 1.95451 A16 1.90153 0.00000 0.00000 -0.00003 -0.00003 1.90150 A17 1.85947 0.00000 0.00000 -0.00010 -0.00011 1.85937 A18 1.93088 0.00000 0.00004 0.00001 0.00005 1.93093 A19 1.91787 0.00000 -0.00002 0.00013 0.00010 1.91797 A20 1.89737 0.00000 0.00001 0.00006 0.00008 1.89745 A21 1.91403 0.00000 -0.00003 0.00001 -0.00002 1.91401 A22 1.92938 0.00000 0.00003 0.00003 0.00007 1.92945 A23 1.86923 0.00000 0.00001 -0.00002 -0.00002 1.86921 A24 1.91525 0.00000 0.00002 -0.00006 -0.00005 1.91520 A25 1.90796 0.00000 -0.00002 -0.00009 -0.00011 1.90785 A26 1.92741 0.00000 0.00000 0.00013 0.00013 1.92753 A27 1.94383 0.00000 -0.00002 0.00006 0.00003 1.94387 A28 1.92671 0.00000 0.00000 0.00005 0.00005 1.92676 A29 1.88489 0.00000 0.00000 -0.00009 -0.00009 1.88481 A30 1.91494 0.00000 0.00000 -0.00004 -0.00004 1.91489 A31 1.90247 0.00000 0.00001 -0.00002 -0.00001 1.90245 A32 1.88983 0.00000 0.00001 0.00005 0.00006 1.88988 A33 1.92244 0.00000 -0.00002 -0.00001 -0.00003 1.92241 A34 1.92576 0.00000 0.00001 0.00002 0.00003 1.92578 A35 1.92865 0.00000 0.00000 -0.00006 -0.00006 1.92859 A36 1.89887 0.00000 0.00001 0.00002 0.00003 1.89890 A37 1.89637 0.00000 0.00001 0.00006 0.00006 1.89643 A38 1.89103 0.00000 0.00000 -0.00003 -0.00003 1.89099 A39 1.98467 0.00000 0.00001 0.00003 0.00004 1.98471 A40 2.14566 0.00000 0.00000 -0.00007 -0.00006 2.14560 A41 2.15277 0.00000 -0.00001 0.00004 0.00003 2.15280 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11007 0.00000 0.00000 0.00001 0.00002 2.11009 A44 2.24691 0.00000 0.00000 -0.00001 -0.00002 2.24690 A45 1.99294 0.00000 0.00000 0.00002 0.00002 1.99295 A46 2.08174 0.00000 -0.00001 0.00002 0.00001 2.08175 A47 2.20846 0.00000 0.00001 -0.00004 -0.00003 2.20843 A48 2.11349 0.00000 0.00000 -0.00004 -0.00005 2.11344 A49 2.09044 0.00000 -0.00001 0.00005 0.00004 2.09047 A50 2.07926 0.00000 0.00002 0.00000 0.00001 2.07927 A51 2.10639 0.00000 -0.00001 0.00002 0.00001 2.10640 A52 2.10007 0.00000 -0.00001 -0.00003 -0.00004 2.10004 A53 2.07657 0.00000 0.00002 0.00002 0.00003 2.07660 A54 2.08813 0.00000 -0.00001 -0.00002 -0.00003 2.08811 A55 2.09953 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09548 0.00000 0.00000 0.00002 0.00002 2.09549 A57 2.09190 0.00000 -0.00003 -0.00001 -0.00003 2.09187 A58 2.09323 0.00000 0.00001 0.00000 0.00001 2.09324 A59 2.09805 0.00000 0.00001 0.00000 0.00002 2.09807 A60 2.08824 0.00000 -0.00001 0.00002 0.00001 2.08826 A61 2.09525 0.00000 0.00001 0.00000 0.00001 2.09526 A62 2.09969 0.00000 0.00000 -0.00002 -0.00002 2.09967 A63 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10622 A64 2.08505 0.00000 0.00000 -0.00002 -0.00002 2.08503 A65 2.09188 0.00000 0.00000 0.00004 0.00005 2.09192 A66 2.09901 0.00000 -0.00001 -0.00012 -0.00013 2.09888 A67 2.13985 0.00000 0.00000 0.00008 0.00008 2.13993 A68 2.04389 0.00000 0.00001 0.00005 0.00005 2.04395 A69 2.09309 0.00000 0.00000 -0.00002 -0.00002 2.09307 A70 2.08861 0.00000 0.00001 -0.00004 -0.00003 2.08858 A71 2.10147 0.00000 -0.00001 0.00006 0.00005 2.10152 A72 2.06928 0.00000 0.00000 -0.00003 -0.00004 2.06925 A73 2.07595 0.00000 0.00001 0.00001 0.00002 2.07597 A74 2.13795 0.00000 -0.00001 0.00002 0.00002 2.13797 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 -0.00001 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 -0.00001 0.00002 0.00001 2.11855 A80 2.08313 0.00000 0.00001 -0.00002 -0.00001 2.08312 A81 2.08396 0.00000 -0.00001 0.00005 0.00004 2.08399 A82 2.05153 0.00000 0.00001 0.00001 0.00002 2.05155 A83 2.14765 0.00000 0.00000 -0.00006 -0.00006 2.14759 A84 3.14117 0.00000 0.00003 0.00030 0.00033 3.14150 A85 3.14223 0.00000 0.00004 -0.00029 -0.00025 3.14197 D1 0.00012 0.00000 0.00001 0.00006 0.00007 0.00018 D2 3.12785 0.00000 0.00002 0.00035 0.00037 3.12822 D3 0.00815 0.00000 -0.00002 -0.00010 -0.00012 0.00803 D4 -3.11266 0.00000 -0.00006 -0.00007 -0.00013 -3.11279 D5 1.25622 0.00000 0.00010 0.00004 0.00014 1.25637 D6 -0.85779 0.00000 0.00008 0.00009 0.00017 -0.85763 D7 -2.95837 0.00000 0.00006 -0.00007 -0.00001 -2.95839 D8 0.00530 0.00000 0.00002 -0.00005 -0.00004 0.00526 D9 3.08612 0.00000 0.00006 -0.00004 0.00001 3.08613 D10 -0.00644 0.00000 -0.00003 0.00015 0.00012 -0.00632 D11 -3.14112 0.00000 0.00000 0.00020 0.00019 -3.14093 D12 -3.08072 0.00000 -0.00008 0.00015 0.00007 -3.08065 D13 0.06778 0.00000 -0.00005 0.00019 0.00014 0.06792 D14 -1.58731 0.00000 0.00002 0.00041 0.00043 -1.58688 D15 2.55414 0.00000 -0.00001 0.00046 0.00045 2.55458 D16 0.51008 0.00000 -0.00002 0.00045 0.00043 0.51051 D17 1.48029 0.00000 0.00007 0.00041 0.00049 1.48078 D18 -0.66145 0.00000 0.00004 0.00047 0.00051 -0.66094 D19 -2.70550 0.00000 0.00003 0.00046 0.00049 -2.70501 D20 -0.00264 0.00000 0.00000 -0.00006 -0.00005 -0.00270 D21 3.13203 0.00000 -0.00001 -0.00012 -0.00012 3.13190 D22 -0.00103 0.00000 -0.00002 0.00014 0.00012 -0.00091 D23 -3.13557 0.00000 -0.00001 0.00020 0.00019 -3.13538 D24 0.00443 0.00000 0.00003 -0.00017 -0.00014 0.00429 D25 3.13879 0.00000 0.00000 -0.00022 -0.00022 3.13857 D26 -0.00837 0.00000 0.00000 0.00000 0.00001 -0.00836 D27 -3.13604 0.00000 -0.00001 -0.00029 -0.00030 -3.13634 D28 0.01506 0.00000 -0.00002 -0.00008 -0.00010 0.01495 D29 -3.13663 0.00000 0.00002 0.00002 0.00004 -3.13659 D30 0.94817 0.00000 -0.00018 -0.00016 -0.00033 0.94784 D31 3.07069 0.00000 -0.00015 -0.00015 -0.00029 3.07040 D32 -1.09628 0.00000 -0.00015 -0.00008 -0.00024 -1.09652 D33 3.07316 0.00000 -0.00017 -0.00023 -0.00040 3.07276 D34 -1.08750 0.00000 -0.00014 -0.00022 -0.00036 -1.08787 D35 1.02871 0.00000 -0.00015 -0.00016 -0.00031 1.02840 D36 -1.11481 0.00000 -0.00014 -0.00007 -0.00021 -1.11502 D37 1.00771 0.00000 -0.00011 -0.00006 -0.00017 1.00754 D38 3.12392 0.00000 -0.00012 0.00001 -0.00011 3.12381 D39 -1.04019 0.00000 -0.00004 0.00019 0.00016 -1.04003 D40 1.09159 0.00000 -0.00005 0.00021 0.00016 1.09174 D41 -3.12858 0.00000 -0.00003 0.00024 0.00021 -3.12837 D42 3.12970 0.00000 -0.00002 0.00019 0.00017 3.12987 D43 -1.02171 0.00000 -0.00004 0.00021 0.00017 -1.02154 D44 1.04131 0.00000 -0.00002 0.00024 0.00022 1.04153 D45 1.02523 0.00000 -0.00001 0.00027 0.00026 1.02549 D46 -3.12618 0.00000 -0.00002 0.00028 0.00026 -3.12592 D47 -1.06316 0.00000 -0.00001 0.00032 0.00031 -1.06285 D48 -0.02975 0.00000 0.00005 -0.00041 -0.00036 -0.03011 D49 -3.13892 0.00000 0.00007 -0.00040 -0.00033 -3.13926 D50 2.04277 0.00000 0.00000 -0.00046 -0.00045 2.04232 D51 -1.06640 0.00000 0.00002 -0.00045 -0.00043 -1.06683 D52 -2.13159 0.00000 0.00001 -0.00051 -0.00050 -2.13209 D53 1.04242 0.00000 0.00003 -0.00051 -0.00048 1.04195 D54 1.00605 0.00000 0.00012 0.00014 0.00025 1.00631 D55 3.10279 0.00000 0.00011 0.00018 0.00029 3.10308 D56 -1.08943 0.00000 0.00012 0.00011 0.00023 -1.08920 D57 -1.13251 0.00000 0.00013 0.00007 0.00020 -1.13231 D58 0.96423 0.00000 0.00013 0.00011 0.00023 0.96447 D59 3.05520 0.00000 0.00013 0.00004 0.00017 3.05537 D60 3.08399 0.00000 0.00011 0.00005 0.00016 3.08415 D61 -1.10245 0.00000 0.00011 0.00009 0.00020 -1.10226 D62 0.98851 0.00000 0.00012 0.00002 0.00014 0.98865 D63 2.36906 0.00000 0.00000 -0.00028 -0.00028 2.36878 D64 -0.78772 0.00000 0.00002 0.00003 0.00005 -0.78767 D65 -1.76543 0.00000 -0.00002 -0.00021 -0.00023 -1.76567 D66 1.36097 0.00000 -0.00001 0.00010 0.00010 1.36107 D67 0.30906 0.00000 -0.00001 -0.00024 -0.00024 0.30882 D68 -2.84772 0.00000 0.00001 0.00008 0.00009 -2.84763 D69 -0.01467 0.00000 0.00003 0.00013 0.00015 -0.01451 D70 3.13788 0.00000 -0.00002 0.00001 -0.00001 3.13787 D71 3.10406 0.00000 0.00007 0.00009 0.00016 3.10422 D72 -0.02658 0.00000 0.00002 -0.00002 0.00000 -0.02657 D73 2.83229 0.00000 -0.00009 -0.00011 -0.00020 2.83208 D74 -0.30734 0.00000 -0.00004 -0.00030 -0.00034 -0.30768 D75 -0.32076 0.00000 -0.00004 0.00001 -0.00004 -0.32080 D76 2.82280 0.00000 0.00001 -0.00018 -0.00017 2.82262 D77 3.13205 0.00000 0.00004 -0.00008 -0.00004 3.13202 D78 -0.02839 0.00000 0.00005 0.00009 0.00014 -0.02826 D79 -0.01149 0.00000 -0.00001 0.00011 0.00010 -0.01139 D80 3.11125 0.00000 0.00000 0.00028 0.00027 3.11152 D81 -3.13567 0.00000 -0.00006 0.00008 0.00001 -3.13566 D82 -0.00032 0.00000 -0.00004 -0.00002 -0.00006 -0.00038 D83 0.00785 0.00000 -0.00001 -0.00011 -0.00012 0.00773 D84 -3.13999 0.00000 0.00001 -0.00020 -0.00019 -3.14018 D85 0.00726 0.00000 0.00002 0.00003 0.00005 0.00731 D86 3.13910 0.00000 0.00004 0.00007 0.00011 3.13921 D87 -3.11573 0.00000 0.00001 -0.00013 -0.00012 -3.11585 D88 0.01611 0.00000 0.00003 -0.00009 -0.00006 0.01605 D89 3.13835 0.00000 0.00003 -0.00036 -0.00033 3.13802 D90 0.00070 0.00000 0.00000 -0.00018 -0.00018 0.00052 D91 0.00649 0.00000 0.00001 -0.00040 -0.00038 0.00610 D92 -3.13116 0.00000 -0.00002 -0.00022 -0.00024 -3.13140 D93 3.14126 0.00000 -0.00006 0.00036 0.00030 3.14156 D94 0.00264 0.00000 -0.00004 0.00045 0.00040 0.00304 D95 -0.00428 0.00000 -0.00002 0.00018 0.00016 -0.00412 D96 3.14029 0.00000 -0.00001 0.00027 0.00026 3.14054 D97 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00006 D98 -3.13538 0.00000 0.00000 0.00006 0.00007 -3.13531 D99 3.13856 0.00000 0.00002 -0.00012 -0.00011 3.13845 D100 0.00323 0.00000 -0.00001 -0.00003 -0.00004 0.00320 D101 -3.10934 0.00000 0.00005 -0.00007 -0.00003 -3.10937 D102 0.02664 0.00000 0.00004 -0.00004 0.00001 0.02665 D103 0.00157 0.00000 0.00003 -0.00008 -0.00005 0.00152 D104 3.13756 0.00000 0.00003 -0.00004 -0.00002 3.13754 D105 -0.02265 0.00000 -0.00004 0.00029 0.00025 -0.02240 D106 3.10823 0.00000 -0.00004 0.00010 0.00006 3.10829 D107 -3.13279 0.00000 -0.00002 0.00030 0.00028 -3.13251 D108 -0.00191 0.00000 -0.00002 0.00011 0.00009 -0.00181 D109 3.13945 0.00000 -0.00002 -0.00001 -0.00003 3.13942 D110 -0.00020 0.00000 -0.00002 0.00000 -0.00002 -0.00022 D111 0.00351 0.00000 -0.00002 -0.00005 -0.00006 0.00344 D112 -3.13615 0.00000 -0.00002 -0.00004 -0.00005 -3.13620 D113 -3.14057 0.00000 0.00000 0.00006 0.00006 -3.14051 D114 0.00031 0.00000 0.00000 0.00012 0.00012 0.00043 D115 -0.00092 0.00000 0.00000 0.00005 0.00005 -0.00087 D116 3.13996 0.00000 0.00000 0.00011 0.00011 3.14007 D117 0.00062 0.00000 0.00001 -0.00002 -0.00001 0.00061 D118 3.14118 0.00000 0.00001 0.00008 0.00009 3.14127 D119 -3.14026 0.00000 0.00001 -0.00008 -0.00007 -3.14033 D120 0.00030 0.00000 0.00001 0.00002 0.00002 0.00033 D121 3.13188 0.00000 0.00000 -0.00025 -0.00025 3.13163 D122 0.00082 0.00000 0.00000 -0.00006 -0.00006 0.00075 D123 -0.00870 0.00000 0.00000 -0.00034 -0.00034 -0.00904 D124 -3.13977 0.00000 0.00000 -0.00016 -0.00016 -3.13992 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003435 0.000006 NO RMS Displacement 0.000677 0.000004 NO Predicted change in Energy=-5.237031D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992431 7.929224 6.676221 2 9 0 -2.010742 10.811650 2.836261 3 9 0 2.406952 9.474640 -0.004411 4 8 0 1.072796 8.393183 4.465714 5 7 0 1.119767 11.165452 5.085698 6 7 0 2.149241 10.901164 5.921802 7 7 0 2.709641 12.539417 4.467033 8 7 0 -0.511001 7.358689 6.485805 9 7 0 3.788087 4.283559 11.981060 10 6 0 3.073615 11.749719 5.511978 11 6 0 1.474294 12.137442 4.227109 12 6 0 -0.104068 10.395218 5.143544 13 6 0 -0.064860 9.168604 4.190927 14 6 0 -1.365130 8.318551 4.370842 15 6 0 -1.373251 7.102833 3.432885 16 6 0 -1.498578 7.859208 5.799304 17 6 0 -2.208724 7.238444 8.040373 18 6 0 -0.890556 7.009100 7.765269 19 6 0 2.996732 4.746104 11.270480 20 6 0 0.109929 6.431443 8.681807 21 6 0 -0.107934 6.402268 10.064572 22 6 0 0.832841 5.847249 10.917136 23 6 0 2.016959 5.318252 10.391030 24 6 0 2.250424 5.349892 9.011982 25 6 0 1.300303 5.903722 8.168214 26 6 0 0.059905 9.653125 2.749041 27 6 0 1.185144 9.327875 1.993790 28 6 0 1.309060 9.803183 0.698476 29 6 0 0.347425 10.603509 0.104354 30 6 0 -0.780820 10.934344 0.846534 31 6 0 -0.903038 10.458249 2.140593 32 1 0 4.042543 11.805289 5.987563 33 1 0 0.810095 12.516397 3.463796 34 1 0 0.910146 7.951113 5.318184 35 1 0 -2.220134 8.955747 4.134546 36 1 0 -2.756919 7.025654 8.945976 37 1 0 -1.010689 6.830796 10.485760 38 1 0 0.658633 5.830022 11.986777 39 1 0 3.168877 4.940309 8.607413 40 1 0 1.475017 5.924730 7.099037 41 1 0 1.959593 8.708892 2.426273 42 1 0 0.479175 10.957898 -0.910675 43 1 0 -1.565152 11.557238 0.433520 44 1 0 -0.943883 11.045895 4.897838 45 1 0 -0.211340 10.060156 6.175582 46 1 0 -0.493104 6.482273 3.613879 47 1 0 -2.269084 6.500424 3.599866 48 1 0 -1.365118 7.424864 2.389198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900754 0.000000 3 F 8.727686 5.419689 0.000000 4 O 4.650556 4.244091 4.788689 0.000000 5 N 5.469288 3.871076 5.515877 2.841138 0.000000 6 N 5.986515 5.180157 6.100933 3.093363 1.352306 7 N 7.658200 5.284564 5.429392 4.457637 2.190485 8 N 2.553285 5.243218 7.423921 2.767554 4.371630 9 N 9.349204 12.643961 13.134168 8.985668 10.100812 10 C 7.262820 5.821522 6.004246 4.045279 2.083411 11 C 6.607487 3.979655 5.085876 3.773276 1.344481 12 C 4.095469 3.021982 5.801218 2.419216 1.447197 13 C 4.035272 2.884645 4.878973 1.403940 2.488245 14 C 2.848588 2.997883 5.891349 2.440912 3.845853 15 C 3.718050 3.810207 5.632975 2.952098 5.044979 16 C 1.733633 4.214125 7.179547 2.945429 4.277407 17 C 1.718221 6.315837 9.540629 4.987984 5.935517 18 C 2.539789 6.325293 8.793201 4.081360 5.338236 19 C 8.192041 11.532637 12.240510 7.956605 9.109477 20 C 3.986271 7.606173 9.486188 4.748787 6.030143 21 C 4.704555 8.678238 10.823518 6.058471 6.998883 22 C 6.078871 9.901100 11.615334 6.939755 7.897549 23 C 6.760989 10.172234 11.202360 6.742108 7.946147 24 C 6.292557 9.280511 9.916320 5.596158 7.107379 25 C 4.975567 7.967465 8.987098 4.467401 6.100844 26 C 5.264156 2.374314 3.622428 2.358043 2.978323 27 C 6.429115 3.622848 2.346735 2.645124 3.597340 28 C 7.599210 4.075318 1.344380 4.029393 4.597753 29 C 7.841931 3.614912 2.351133 4.942992 5.072088 30 C 6.921504 2.342386 3.607871 4.794982 4.651468 31 C 5.597630 1.354936 4.065042 3.684374 3.642186 32 H 8.061575 6.896396 6.634066 4.772619 3.124959 33 H 6.769123 3.355157 4.881670 4.251323 2.133427 34 H 4.132173 4.782698 5.735119 0.973953 3.229546 35 H 2.847859 2.274592 6.229779 3.357013 4.116119 36 H 2.454321 7.226283 10.619441 6.050586 6.860639 37 H 4.432429 8.681137 11.345214 6.559185 7.244913 38 H 6.777826 10.755191 12.654187 7.956614 8.735236 39 H 7.115113 9.726629 9.762387 5.785289 7.440009 40 H 4.914760 7.362321 7.995583 3.631726 5.625381 41 H 6.572099 4.511456 2.587417 2.246197 3.716522 42 H 8.876143 4.501177 2.595707 5.986294 6.034064 43 H 7.360090 2.554919 4.506285 5.764425 5.385633 44 H 4.131929 2.333058 6.142392 3.360150 2.075630 45 H 3.539206 3.866996 6.737254 2.711355 2.044840 46 H 4.209304 4.653109 5.518752 2.613282 5.167183 47 H 3.468236 4.385944 6.610755 3.937053 5.954368 48 H 4.613144 3.476638 4.915228 3.345592 5.238107 6 7 8 9 10 6 N 0.000000 7 N 2.261476 0.000000 8 N 4.465883 6.425568 0.000000 9 N 9.121026 11.215295 7.624723 0.000000 10 C 1.320026 1.359415 5.751430 9.904697 0.000000 11 C 2.203615 1.321072 5.646201 11.276563 2.087833 12 C 2.437020 3.601696 3.344812 9.962574 3.473915 13 C 3.301505 4.374526 2.956569 9.969706 4.272863 14 C 4.628841 5.867600 2.474660 10.037540 5.725169 15 C 5.747171 6.877203 3.182650 10.375886 6.759497 16 C 4.751324 6.433382 1.302732 8.885280 6.010289 17 C 6.074185 8.065941 2.305083 7.760290 7.392394 18 C 5.271328 7.377275 1.379602 6.862301 6.577647 19 C 8.198254 10.349157 6.482508 1.159790 9.067353 20 C 5.635143 7.863217 2.463283 5.387701 6.864060 21 C 6.519007 8.771304 3.726228 4.831235 7.709967 22 C 7.226917 9.482158 4.871042 3.508638 8.311194 23 C 7.152651 9.365830 5.079837 2.595318 8.141587 24 C 6.354217 8.518023 4.247623 3.509543 7.340671 25 C 5.544501 7.727705 2.868492 4.832369 6.661524 26 C 3.998666 4.278233 4.421965 11.312017 4.594776 27 C 4.339815 4.330707 5.189682 11.487645 4.670042 28 C 5.403203 4.863192 6.540746 12.802677 5.483836 29 C 6.097363 5.325483 7.210317 13.886542 6.163465 30 C 5.860435 5.278976 6.682776 13.750837 6.106379 31 C 4.879561 4.774415 5.351807 12.528697 5.371024 32 H 2.099133 2.151182 6.383984 9.620975 1.080783 33 H 3.231730 2.148323 6.122073 12.214411 3.147438 34 H 3.256149 5.001517 1.932346 8.131876 4.375792 35 H 5.105915 6.103764 3.316647 10.931415 6.142262 36 H 6.945186 8.963581 3.347761 7.718025 8.252530 37 H 6.883514 9.091441 4.065464 5.634943 8.100361 38 H 8.045018 10.284413 5.827998 3.490710 9.099339 39 H 6.616945 8.666031 4.887871 3.492311 7.480565 40 H 5.158039 7.225360 2.525185 5.646050 6.245380 41 H 4.130465 4.404565 4.940312 10.687418 4.473169 42 H 7.033852 6.032904 8.285087 14.889343 6.971985 43 H 6.659457 5.958838 7.441048 14.659783 6.880838 44 H 3.261420 3.970446 4.037885 10.876248 4.124661 45 H 2.518737 4.194997 2.735682 9.114168 3.753121 46 H 5.642260 6.904669 3.002729 9.652598 6.638543 47 H 6.654284 7.874587 3.486563 10.575832 7.730181 48 H 6.075744 6.861466 4.185223 11.332570 6.939631 11 12 13 14 15 11 C 0.000000 12 C 2.523177 0.000000 13 C 3.344294 1.553576 0.000000 14 C 4.760979 2.549489 1.563862 0.000000 15 C 5.838373 3.921350 2.560064 1.535513 0.000000 16 C 5.441787 2.967495 2.521298 1.506422 2.487519 17 C 7.218434 4.773513 4.810396 3.917109 4.684587 18 C 6.664157 4.354056 4.256895 3.669062 4.360199 19 C 10.322731 8.891952 8.891115 8.910288 9.277868 20 C 7.366428 5.317576 5.262187 4.931672 5.495614 21 C 8.334965 6.337206 6.492625 6.137690 6.787569 22 C 9.205132 7.409196 7.555074 7.334328 7.902996 23 C 9.208136 7.603319 7.589497 7.528811 7.943176 24 C 8.340757 6.779659 6.571581 6.589792 6.879692 25 C 7.377116 5.594142 5.323714 5.230293 5.568581 26 C 3.218231 2.512217 1.526224 2.538120 3.004258 27 C 3.600693 3.566825 2.532841 3.629464 3.683367 28 C 4.234067 4.701710 3.806253 4.779300 4.686542 29 C 4.540913 5.063661 4.350748 5.133887 5.127824 30 C 4.238073 4.383257 3.849078 4.427702 4.660543 31 C 3.581193 3.108061 2.563123 3.125036 3.626284 32 H 3.131362 4.460387 5.201035 6.634309 7.613823 33 H 1.080469 2.855984 3.535814 4.814172 5.837348 34 H 4.362804 2.651939 1.924481 2.491856 3.080233 35 H 4.876531 2.750980 2.166494 1.092193 2.154723 36 H 8.142558 5.731498 5.869404 4.953838 5.684599 37 H 8.573584 6.485857 6.781214 6.303274 7.067426 38 H 10.033010 8.261511 8.511454 8.263828 8.883562 39 H 8.594033 7.243383 6.916711 7.065287 7.216868 40 H 6.844397 5.128619 4.620719 4.608672 4.789700 41 H 3.903009 3.806042 2.724655 3.871369 3.834129 42 H 5.364551 6.108220 5.433589 6.185632 6.095861 43 H 4.895526 5.066495 4.698356 5.102118 5.373522 44 H 2.736591 1.090431 2.190120 2.809552 4.228260 45 H 3.309535 1.090356 2.180636 2.760708 4.197402 46 H 6.018941 4.219285 2.780783 2.169179 1.092022 47 H 6.795755 4.715894 3.511003 2.171893 1.092380 48 H 5.800739 4.242602 2.824452 2.173842 1.092269 16 17 18 19 20 16 C 0.000000 17 C 2.431470 0.000000 18 C 2.226520 1.365960 0.000000 19 C 7.735179 6.613783 5.702514 0.000000 20 C 3.596475 2.537487 1.474687 4.227911 0.000000 21 C 4.716892 3.034780 2.503505 3.719683 1.400127 22 C 5.972913 4.411610 3.775481 2.453528 2.420863 23 C 6.316598 5.202800 4.266994 1.435528 2.792383 24 C 5.538320 4.939095 3.764708 2.454047 2.420845 25 C 4.155646 3.756474 2.486783 3.720485 1.399735 26 C 3.866666 6.243041 5.749503 10.262491 6.751255 27 C 4.882753 7.241908 6.557073 10.503878 7.367155 28 C 6.138430 8.535582 7.911054 11.840167 8.748722 29 C 6.585694 8.990993 8.552309 12.884502 9.541239 30 C 5.873804 8.212790 7.955405 12.697357 9.080807 31 C 4.527234 6.846851 6.598012 11.453893 7.747823 32 H 6.805220 8.009273 7.106274 8.878909 7.183497 33 H 5.698594 7.610198 7.192023 11.229566 8.046399 34 H 2.458022 4.200662 3.180903 7.075009 3.776732 35 H 2.120014 4.266702 4.328898 9.790727 5.699025 36 H 3.489954 1.079774 2.208541 6.610912 2.939674 37 H 4.822710 2.753431 2.728973 4.584883 2.160906 38 H 6.859736 5.077351 4.648800 2.674821 3.403764 39 H 6.179853 5.875505 4.633369 2.675683 3.403848 40 H 3.778065 4.022674 2.686198 4.594096 2.150671 41 H 4.904921 7.145293 6.286296 9.746761 6.909395 42 H 7.650961 10.058847 9.630222 13.903418 10.613239 43 H 6.517015 8.770996 8.654200 13.588305 9.854638 44 H 3.357872 5.096277 4.951840 9.789096 6.059878 45 H 2.577351 3.927983 3.506762 8.030496 4.421757 46 H 2.771824 4.807182 4.203516 8.591669 5.103932 47 H 2.697685 4.501824 4.416975 9.468093 5.611647 48 H 3.440246 5.716835 5.412967 10.250789 6.539081 21 22 23 24 25 21 C 0.000000 22 C 1.385629 0.000000 23 C 2.407662 1.399558 0.000000 24 C 2.788780 2.426214 1.399028 0.000000 25 C 2.414095 2.788957 2.407755 1.386147 0.000000 26 C 8.007074 9.044329 9.001176 7.908262 6.705523 27 C 8.681517 9.584621 9.342517 8.137210 7.061274 28 C 10.064684 10.968008 10.703333 9.477993 8.426319 29 C 10.819599 11.822600 11.684904 10.515119 9.381993 30 C 10.293916 11.397344 11.422148 10.346453 9.123882 31 C 8.937148 10.064904 10.149664 9.124453 7.869602 32 H 7.939843 8.372641 8.097849 7.350575 6.863207 33 H 9.044091 10.001516 10.062623 9.176912 8.130148 34 H 5.095450 5.981679 5.821577 4.712414 3.530822 35 H 6.793147 8.061447 8.386175 7.535082 6.162695 36 H 2.942275 4.261511 5.271936 5.280721 4.280735 37 H 1.084436 2.133554 3.385767 3.872978 3.401642 38 H 2.147082 1.083872 2.157166 3.407892 3.872802 39 H 3.872742 3.407995 2.156629 1.083970 2.147704 40 H 3.395317 3.872502 3.390979 2.142675 1.083562 41 H 8.242499 9.030687 8.656621 7.398583 6.424447 42 H 11.897668 12.889566 12.723951 11.534565 10.423299 43 H 11.020633 12.176228 12.284481 11.255211 9.999927 44 H 6.996944 8.149516 8.470399 7.718435 6.494126 45 H 5.339952 6.428159 6.724654 6.024287 4.850936 46 H 6.462677 7.449761 7.320187 6.160256 4.928792 47 H 6.817084 7.974397 8.117119 7.144276 5.828068 48 H 7.844589 8.946821 8.938992 7.825531 6.543345 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405769 1.385321 0.000000 29 C 2.824937 2.428782 1.385007 0.000000 30 C 2.442924 2.786028 2.380976 1.390403 0.000000 31 C 1.394882 2.379034 2.720698 2.393956 1.384266 32 H 5.566079 5.500230 6.281306 7.050554 7.103066 33 H 3.044994 3.531041 3.906085 3.893463 3.447312 34 H 3.196912 3.608696 4.993095 5.876723 5.635129 35 H 2.757633 4.039460 4.997994 5.054694 4.098475 36 H 7.296581 8.317029 9.605629 10.030567 9.207811 37 H 8.304729 9.119794 10.488435 11.128855 10.478866 38 H 10.015505 10.600565 11.984774 12.809176 12.338198 39 H 8.136145 8.180827 9.468778 10.598794 10.571651 40 H 5.901350 6.142391 7.485795 8.490467 8.323390 41 H 2.145826 1.081643 2.146148 3.402935 3.867567 42 H 3.907908 3.404598 2.147427 1.083159 2.162389 43 H 3.409999 3.868931 3.377574 2.162382 1.083399 44 H 2.750405 3.989717 4.924909 4.984041 4.056118 45 H 3.461275 4.469203 5.690021 6.121050 5.430217 46 H 3.332877 3.679492 4.772402 5.477942 5.249945 47 H 4.010937 4.744012 5.668280 5.991663 5.427284 48 H 2.669330 3.206499 3.958052 4.272833 3.877843 31 32 33 34 35 31 C 0.000000 32 H 6.408781 0.000000 33 H 2.986915 4.162186 0.000000 34 H 4.435139 5.011452 4.928547 0.000000 35 H 2.822783 7.125636 4.723391 3.494129 0.000000 36 H 7.844286 8.822120 8.539680 5.240679 5.211838 37 H 9.100100 8.397292 9.216794 5.625705 6.805593 38 H 10.991208 9.118400 10.833824 7.002315 8.928325 39 H 9.425918 7.399652 9.456096 4.998584 8.072901 40 H 7.126999 6.512184 7.556929 2.756220 5.624003 41 H 3.366975 5.158404 4.110339 3.168393 4.522085 42 H 3.386797 7.810336 4.655580 6.930020 6.062106 43 H 2.135478 7.896528 3.967916 6.556765 4.571034 44 H 2.819467 5.160293 2.700979 3.632050 2.565181 45 H 4.113157 4.601778 3.798714 2.537897 3.069333 46 H 4.259931 7.385186 6.175071 2.651652 3.061340 47 H 4.433953 8.583666 6.759570 3.894177 2.513342 48 H 3.078433 7.834485 5.640037 3.746028 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336283 0.000000 38 H 4.726732 2.457893 0.000000 39 H 6.291132 4.956905 4.302676 0.000000 40 H 4.746841 4.297626 4.956355 2.472538 0.000000 41 H 8.221028 8.792335 10.068943 7.339692 5.460869 42 H 11.094522 12.211937 13.880619 11.577559 9.512096 43 H 9.716865 11.121789 13.085257 11.532879 9.241043 44 H 5.986390 6.999743 8.945750 8.243417 6.076405 45 H 4.833556 5.444756 7.240226 6.599432 4.560517 46 H 5.818193 6.900152 8.476871 6.381468 4.041123 47 H 5.393954 7.007727 8.908493 7.555191 5.156928 48 H 6.714746 8.126060 9.937435 8.086800 5.700820 41 42 43 44 45 41 H 0.000000 42 H 4.287760 0.000000 43 H 4.950552 2.518996 0.000000 44 H 4.472179 5.980941 4.536251 0.000000 45 H 4.538301 7.176196 6.086487 1.772267 0.000000 46 H 3.519087 6.438023 6.084344 4.762184 4.409417 47 H 4.912877 6.911366 6.007714 4.909399 4.851836 48 H 3.564241 5.174254 4.576155 4.425221 4.755278 46 47 48 46 H 0.000000 47 H 1.776127 0.000000 48 H 1.774467 1.771288 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320743 0.0729822 0.0655345 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5432337076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5007791885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.001041 0.000076 -0.000101 Rot= 1.000000 -0.000002 0.000011 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2737 2721. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3118 1643. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543449 A.U. after 7 cycles NFock= 7 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 0.000004726 0.000002821 0.000014896 2 9 0.000001525 -0.000011080 0.000001132 3 9 -0.000008899 0.000003107 -0.000002795 4 8 0.000000384 -0.000040973 0.000041623 5 7 0.000025302 0.000002583 0.000033911 6 7 0.000004704 0.000041181 -0.000035410 7 7 0.000026194 0.000043308 0.000005659 8 7 0.000015733 -0.000006397 -0.000014960 9 7 -0.000056603 0.000019295 -0.000034258 10 6 0.000001436 -0.000043085 0.000030999 11 6 -0.000016255 -0.000028389 -0.000006669 12 6 0.000013586 0.000009838 0.000004529 13 6 -0.000012756 0.000038231 -0.000000883 14 6 -0.000020751 -0.000023243 -0.000020492 15 6 0.000025340 0.000006143 0.000004064 16 6 -0.000013789 0.000029283 -0.000009061 17 6 -0.000027973 -0.000004219 0.000006805 18 6 0.000003681 0.000012253 0.000002539 19 6 0.000087705 -0.000046189 0.000039867 20 6 0.000006144 -0.000016502 0.000007040 21 6 0.000009105 -0.000020086 0.000026227 22 6 -0.000039076 0.000023115 -0.000015724 23 6 -0.000009986 0.000005416 -0.000006193 24 6 -0.000002872 -0.000000594 -0.000019120 25 6 -0.000002596 -0.000005478 0.000006263 26 6 -0.000037841 0.000000523 0.000004772 27 6 -0.000001236 -0.000015372 0.000015714 28 6 0.000014954 0.000012473 -0.000034096 29 6 -0.000005908 -0.000006564 0.000002899 30 6 0.000002249 -0.000008390 0.000000412 31 6 0.000035362 0.000000818 0.000014665 32 1 0.000001381 -0.000004821 -0.000008707 33 1 -0.000009131 -0.000001040 -0.000017004 34 1 0.000019260 0.000004842 -0.000010588 35 1 -0.000004559 -0.000006343 0.000009222 36 1 0.000004255 0.000000077 -0.000012183 37 1 0.000002877 0.000006233 0.000006804 38 1 0.000001697 0.000003783 0.000004592 39 1 0.000010643 0.000001585 -0.000002894 40 1 0.000005161 0.000001281 -0.000005857 41 1 -0.000005315 0.000005101 -0.000009554 42 1 0.000001006 0.000004078 -0.000000248 43 1 0.000001162 0.000009909 -0.000001015 44 1 -0.000012987 0.000002836 0.000000436 45 1 -0.000012023 -0.000008825 -0.000004308 46 1 -0.000021447 0.000012579 -0.000008700 47 1 -0.000008476 -0.000004280 0.000006133 48 1 0.000004908 -0.000000824 -0.000010480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087705 RMS 0.000018790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000067262 RMS 0.000011403 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 8.43D-08 DEPred=-5.24D-09 R=-1.61D+01 Trust test=-1.61D+01 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00089 0.00254 0.00267 0.00314 Eigenvalues --- 0.00618 0.00709 0.00811 0.00837 0.01111 Eigenvalues --- 0.01344 0.01539 0.01570 0.01653 0.01713 Eigenvalues --- 0.01863 0.01910 0.01982 0.02026 0.02109 Eigenvalues --- 0.02155 0.02171 0.02186 0.02215 0.02232 Eigenvalues --- 0.02294 0.02336 0.02368 0.02537 0.02713 Eigenvalues --- 0.02995 0.03299 0.03551 0.03597 0.04229 Eigenvalues --- 0.04365 0.04445 0.04867 0.04997 0.05080 Eigenvalues --- 0.05310 0.05529 0.05646 0.06035 0.06904 Eigenvalues --- 0.06946 0.07683 0.07906 0.08567 0.10282 Eigenvalues --- 0.11110 0.12081 0.12261 0.12472 0.12734 Eigenvalues --- 0.13458 0.13878 0.14008 0.14171 0.15243 Eigenvalues --- 0.15590 0.15736 0.15789 0.15914 0.16032 Eigenvalues --- 0.16571 0.16640 0.17410 0.17608 0.18247 Eigenvalues --- 0.19192 0.19976 0.20481 0.21498 0.21702 Eigenvalues --- 0.21904 0.22146 0.22520 0.22769 0.23542 Eigenvalues --- 0.23744 0.24200 0.24804 0.25763 0.25904 Eigenvalues --- 0.26214 0.26978 0.28460 0.28803 0.30110 Eigenvalues --- 0.31430 0.31785 0.32139 0.33193 0.33759 Eigenvalues --- 0.34146 0.34325 0.34566 0.34828 0.34929 Eigenvalues --- 0.35147 0.35247 0.35407 0.35591 0.35621 Eigenvalues --- 0.35702 0.35978 0.35994 0.36266 0.36557 Eigenvalues --- 0.36680 0.37292 0.37573 0.38825 0.39441 Eigenvalues --- 0.39659 0.40472 0.41656 0.42614 0.43011 Eigenvalues --- 0.43368 0.44741 0.45020 0.46083 0.46507 Eigenvalues --- 0.46905 0.47630 0.48094 0.48905 0.49070 Eigenvalues --- 0.49685 0.50683 0.52120 0.52691 0.56611 Eigenvalues --- 0.60500 0.62558 1.19447 Eigenvalue 1 is 9.05D-05 Eigenvector: D37 D36 D58 D38 D61 1 -0.23917 -0.22878 -0.21588 -0.21315 -0.20802 D55 D34 D57 D33 D60 1 -0.18420 -0.18325 -0.17797 -0.17287 -0.17011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-5.81663979D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02010 0.24442 0.13224 0.57010 0.03314 Iteration 1 RMS(Cart)= 0.00063646 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27609 0.00000 0.00001 0.00000 0.00001 3.27610 R2 3.24697 0.00000 -0.00002 -0.00001 -0.00002 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54051 -0.00001 -0.00002 -0.00001 -0.00003 2.54048 R5 2.65306 0.00004 0.00009 0.00000 0.00009 2.65315 R6 1.84051 -0.00001 -0.00004 0.00001 -0.00003 1.84048 R7 2.55549 -0.00002 -0.00007 0.00000 -0.00007 2.55542 R8 2.54070 0.00000 0.00001 0.00000 0.00002 2.54072 R9 2.73481 0.00003 0.00005 -0.00001 0.00004 2.73485 R10 2.49449 -0.00002 -0.00007 0.00000 -0.00007 2.49442 R11 2.56892 0.00002 0.00007 -0.00001 0.00006 2.56898 R12 2.49646 0.00004 0.00007 0.00000 0.00007 2.49653 R13 2.46181 0.00001 0.00003 -0.00001 0.00003 2.46183 R14 2.60707 0.00001 0.00003 -0.00001 0.00002 2.60709 R15 2.19169 -0.00007 -0.00005 -0.00001 -0.00006 2.19162 R16 2.04238 0.00000 -0.00001 0.00001 -0.00001 2.04238 R17 2.04179 0.00002 0.00005 -0.00001 0.00004 2.04183 R18 2.93583 0.00002 0.00001 0.00000 0.00001 2.93584 R19 2.06062 0.00001 0.00003 -0.00001 0.00002 2.06064 R20 2.06047 0.00000 0.00000 -0.00001 0.00000 2.06047 R21 2.95527 0.00002 0.00013 -0.00002 0.00011 2.95538 R22 2.88415 0.00001 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90170 0.00000 -0.00003 0.00003 0.00000 2.90170 R24 2.84673 0.00000 0.00001 0.00000 0.00002 2.84674 R25 2.06395 0.00000 -0.00001 0.00001 0.00000 2.06395 R26 2.06362 -0.00002 -0.00006 -0.00001 -0.00007 2.06356 R27 2.06430 0.00001 0.00003 0.00000 0.00003 2.06433 R28 2.06409 0.00001 0.00002 0.00000 0.00002 2.06411 R29 2.58129 0.00002 0.00003 0.00000 0.00003 2.58132 R30 2.04048 -0.00001 -0.00003 -0.00001 -0.00003 2.04044 R31 2.78675 0.00002 0.00006 0.00000 0.00007 2.78682 R32 2.71275 0.00004 0.00008 0.00000 0.00008 2.71284 R33 2.64586 0.00002 0.00003 0.00001 0.00004 2.64590 R34 2.64512 0.00001 0.00000 0.00000 0.00001 2.64512 R35 2.61846 -0.00002 -0.00005 -0.00001 -0.00006 2.61840 R36 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R37 2.64478 0.00003 0.00006 0.00001 0.00006 2.64484 R38 2.04822 0.00000 0.00001 0.00000 0.00001 2.04823 R39 2.64378 0.00001 0.00001 0.00000 0.00001 2.64379 R40 2.61944 -0.00001 0.00000 -0.00001 0.00000 2.61944 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04763 0.00001 0.00001 0.00000 0.00001 2.04765 R43 2.63368 0.00002 0.00004 -0.00001 0.00003 2.63371 R44 2.63595 -0.00003 -0.00006 -0.00001 -0.00006 2.63588 R45 2.61788 0.00004 0.00007 0.00000 0.00008 2.61795 R46 2.04401 -0.00001 -0.00002 0.00000 -0.00002 2.04399 R47 2.61728 -0.00001 -0.00001 0.00001 0.00000 2.61728 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00001 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04733 0.00000 0.00001 0.00000 0.00001 2.04734 A1 1.56312 0.00001 0.00003 -0.00001 0.00002 1.56315 A2 1.86156 0.00003 0.00012 -0.00002 0.00010 1.86166 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91280 A4 2.11186 0.00002 0.00010 -0.00002 0.00008 2.11194 A5 2.25659 -0.00001 -0.00009 0.00002 -0.00007 2.25652 A6 1.78801 0.00003 0.00006 0.00001 0.00007 1.78808 A7 1.78566 -0.00001 -0.00004 0.00001 -0.00002 1.78563 A8 1.95791 0.00000 0.00002 0.00000 0.00002 1.95793 A9 2.00930 0.00000 -0.00001 -0.00001 -0.00002 2.00927 A10 2.12261 0.00001 0.00005 0.00000 0.00005 2.12266 A11 2.15126 0.00000 -0.00003 0.00001 -0.00003 2.15123 A12 1.92899 0.00000 0.00000 -0.00001 -0.00001 1.92898 A13 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A14 2.20984 0.00000 0.00000 0.00000 0.00001 2.20984 A15 1.95451 0.00002 0.00010 -0.00004 0.00006 1.95457 A16 1.90150 0.00000 0.00001 0.00002 0.00004 1.90154 A17 1.85937 0.00001 0.00013 -0.00005 0.00007 1.85944 A18 1.93093 -0.00001 -0.00005 0.00004 -0.00001 1.93092 A19 1.91797 -0.00001 -0.00012 0.00001 -0.00011 1.91786 A20 1.89745 0.00000 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-3.14033 0.00000 0.00009 0.00000 0.00009 -3.14024 D120 0.00033 0.00000 -0.00001 0.00000 -0.00001 0.00032 D121 3.13163 0.00000 0.00026 -0.00004 0.00023 3.13186 D122 0.00075 0.00000 0.00008 0.00000 0.00008 0.00083 D123 -0.00904 0.00001 0.00036 -0.00004 0.00033 -0.00872 D124 -3.13992 0.00000 0.00019 -0.00001 0.00018 -3.13975 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003218 0.000006 NO RMS Displacement 0.000636 0.000004 NO Predicted change in Energy=-8.805750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992741 7.928903 6.676274 2 9 0 -2.010242 10.812144 2.836453 3 9 0 2.406475 9.473073 -0.004719 4 8 0 1.072642 8.393266 4.466215 5 7 0 1.119819 11.165759 5.085730 6 7 0 2.149028 10.901938 5.922246 7 7 0 2.709882 12.539458 4.466858 8 7 0 -0.511158 7.359028 6.485971 9 7 0 3.787971 4.283024 11.980792 10 6 0 3.073542 11.750230 5.512310 11 6 0 1.474624 12.137248 4.226674 12 6 0 -0.104085 10.395591 5.143555 13 6 0 -0.064926 9.168803 4.191152 14 6 0 -1.365326 8.318829 4.371002 15 6 0 -1.373458 7.103167 3.432974 16 6 0 -1.498789 7.859476 5.799467 17 6 0 -2.209053 7.237865 8.040291 18 6 0 -0.890760 7.009008 7.765314 19 6 0 2.997003 4.745950 11.270085 20 6 0 0.109837 6.431361 8.681793 21 6 0 -0.108158 6.401555 10.064546 22 6 0 0.832790 5.846679 10.916957 23 6 0 2.017229 5.318401 10.390763 24 6 0 2.250891 5.350823 9.011763 25 6 0 1.300571 5.904515 8.168129 26 6 0 0.059958 9.652954 2.749163 27 6 0 1.184920 9.327069 1.993749 28 6 0 1.308893 9.802220 0.698339 29 6 0 0.347577 10.603010 0.104330 30 6 0 -0.780405 10.934405 0.846648 31 6 0 -0.902670 10.458416 2.140741 32 1 0 4.042360 11.805984 5.988092 33 1 0 0.810703 12.515673 3.462826 34 1 0 0.910004 7.951467 5.318809 35 1 0 -2.220337 8.956042 4.134770 36 1 0 -2.757316 7.024614 8.945722 37 1 0 -1.011094 6.829600 10.485852 38 1 0 0.658522 5.829004 11.986588 39 1 0 3.169680 4.942012 8.607143 40 1 0 1.475477 5.926156 7.098989 41 1 0 1.959162 8.707771 2.426125 42 1 0 0.479399 10.957365 -0.910705 43 1 0 -1.564449 11.557734 0.433725 44 1 0 -0.943876 11.046266 4.897711 45 1 0 -0.211533 10.060608 6.175598 46 1 0 -0.493305 6.482650 3.613871 47 1 0 -2.269261 6.500698 3.600004 48 1 0 -1.365380 7.425200 2.389276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901287 0.000000 3 F 8.727638 5.419664 0.000000 4 O 4.650520 4.243969 4.788982 0.000000 5 N 5.469937 3.870603 5.516642 2.841257 0.000000 6 N 5.987093 5.179740 6.102201 3.093876 1.352270 7 N 7.658893 5.284071 5.430449 4.457742 2.190514 8 N 2.553278 5.243114 7.423667 2.767217 4.371723 9 N 9.349247 12.643877 13.133835 8.985320 10.101137 10 C 7.263411 5.821089 6.005667 4.045630 2.083414 11 C 6.608181 3.979059 5.086342 3.773112 1.344491 12 C 4.096109 3.021535 5.801610 2.419253 1.447219 13 C 4.035503 2.884447 4.879113 1.403987 2.488317 14 C 2.848649 2.997895 5.891154 2.440962 3.846009 15 C 3.717917 3.810229 5.632237 2.952177 5.045065 16 C 1.733639 4.214177 7.179371 2.945293 4.277620 17 C 1.718210 6.316244 9.540516 4.987835 5.936259 18 C 2.539791 6.325405 8.792996 4.081075 5.338649 19 C 8.192151 11.532449 12.239920 7.956050 9.109556 20 C 3.986318 7.606182 9.485887 4.748386 6.030444 21 C 4.704678 8.678511 10.823479 6.058260 6.999584 22 C 6.078958 9.901173 11.615086 6.939359 7.897987 23 C 6.761061 10.171988 11.201734 6.741462 7.946088 24 C 6.292590 9.279964 9.915346 5.595242 7.106795 25 C 4.975572 7.967000 8.986272 4.466543 6.100373 26 C 5.264364 2.374252 3.622481 2.358095 2.978494 27 C 6.429134 3.622797 2.346783 2.645313 3.597966 28 C 7.599282 4.075308 1.344364 4.029622 4.598281 29 C 7.842131 3.614905 2.351109 4.943150 5.072217 30 C 6.921850 2.342385 3.607842 4.795043 4.651257 31 C 5.598026 1.354937 4.065015 3.684363 3.641944 32 H 8.062134 6.895979 6.635690 4.773047 3.124963 33 H 6.769852 3.354413 4.881370 4.250840 2.133457 34 H 4.132148 4.782615 5.735387 0.973938 3.229554 35 H 2.847958 2.274837 6.229774 3.357124 4.116286 36 H 2.454294 7.226803 10.619327 6.050436 6.861545 37 H 4.432638 8.681720 11.345475 6.559195 7.245991 38 H 6.777960 10.755416 12.654092 7.956315 8.735880 39 H 7.115139 9.725786 9.761002 5.784117 7.438905 40 H 4.914739 7.361544 7.994376 3.630483 5.624335 41 H 6.572043 4.511421 2.587427 2.246508 3.717486 42 H 8.876349 4.501176 2.595681 5.986468 6.034135 43 H 7.360560 2.554943 4.506249 5.764467 5.385172 44 H 4.132685 2.332539 6.142769 3.360200 2.075684 45 H 3.539769 3.866529 6.737617 2.711296 2.044913 46 H 4.209174 4.652956 5.517749 2.613262 5.167209 47 H 3.467943 4.386191 6.609959 3.937061 5.954497 48 H 4.613065 3.476666 4.914457 3.345860 5.238211 6 7 8 9 10 6 N 0.000000 7 N 2.261456 0.000000 8 N 4.466160 6.425634 0.000000 9 N 9.121520 11.215622 7.624787 0.000000 10 C 1.319990 1.359448 5.751586 9.905091 0.000000 11 C 2.203583 1.321107 5.646162 11.276824 2.087865 12 C 2.437061 3.601735 3.344922 9.962901 3.473952 13 C 3.301823 4.374573 2.956451 9.969661 4.273079 14 C 4.629200 5.867726 2.474655 10.037585 5.725438 15 C 5.747612 6.877198 3.182737 10.375874 6.759781 16 C 4.751654 6.433583 1.302747 8.885360 6.010544 17 C 6.074900 8.066737 2.305089 7.760344 7.393101 18 C 5.271822 7.377690 1.379612 6.862345 6.578062 19 C 8.198453 10.349160 6.482524 1.159756 9.067402 20 C 5.635553 7.863508 2.463297 5.387710 6.864367 21 C 6.519738 8.772076 3.726306 4.831149 7.710667 22 C 7.227396 9.482644 4.871040 3.508541 8.311624 23 C 7.152684 9.365686 5.079793 2.595328 8.141469 24 C 6.353767 8.517235 4.247520 3.509693 7.339981 25 C 5.544196 7.727098 2.868384 4.832473 6.661020 26 C 3.999079 4.278373 4.421765 11.311817 4.595132 27 C 4.340830 4.331422 5.189405 11.487353 4.671067 28 C 5.404111 4.863844 6.540525 12.802387 5.484801 29 C 6.097765 5.325595 7.210145 13.886284 6.163866 30 C 5.860404 5.278657 6.682648 13.750640 6.106298 31 C 4.879484 4.774107 5.351683 12.528535 5.370896 32 H 2.099129 2.151193 6.384186 9.621440 1.080779 33 H 3.231718 2.148377 6.121905 12.214597 3.147495 34 H 3.256470 5.001504 1.932086 8.131555 4.375950 35 H 5.106166 6.103950 3.316608 10.931464 6.142496 36 H 6.946025 8.964596 3.347750 7.718080 8.253404 37 H 6.884533 9.092658 4.065621 5.634796 8.101418 38 H 8.045652 10.285165 5.828028 3.490493 9.099974 39 H 6.615974 8.664558 4.887730 3.492573 7.479242 40 H 5.157208 7.224101 2.525002 5.646195 6.244293 41 H 4.131983 4.405678 4.940035 10.687123 4.474700 42 H 7.034199 6.032931 8.284929 14.889062 6.972326 43 H 6.659117 5.958174 7.440983 14.659623 6.880409 44 H 3.261373 3.970542 4.038011 10.876665 4.124675 45 H 2.518784 4.195135 2.735807 9.114647 3.753197 46 H 5.642750 6.904558 3.002886 9.652619 6.638816 47 H 6.654697 7.874638 3.486612 10.575715 7.730462 48 H 6.076237 6.861468 4.185330 11.332585 6.939975 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344121 1.553581 0.000000 14 C 4.760931 2.549609 1.563918 0.000000 15 C 5.838108 3.921409 2.560067 1.535512 0.000000 16 C 5.441893 2.967709 2.521305 1.506430 2.487569 17 C 7.219218 4.774223 4.810579 3.917148 4.684414 18 C 6.664522 4.354471 4.256917 3.669087 4.360164 19 C 10.322721 8.892107 8.890913 8.910260 9.277808 20 C 7.366673 5.317895 5.262127 4.931690 5.495597 21 C 8.335713 6.337861 6.492787 6.137822 6.787561 22 C 9.205601 7.409622 7.555055 7.334355 7.902929 23 C 9.207990 7.603356 7.589212 7.528730 7.943108 24 C 8.339977 6.779279 6.571017 6.589594 6.879644 25 C 7.376471 5.593825 5.323205 5.230115 5.568563 26 C 3.218080 2.512277 1.526215 2.538047 3.003947 27 C 3.600971 3.567149 2.532932 3.629274 3.682718 28 C 4.234262 4.701972 3.806356 4.779158 4.685950 29 C 4.540688 5.063676 4.350773 5.133810 5.127450 30 C 4.237519 4.383051 3.849022 4.427690 4.660384 31 C 3.580660 3.107826 2.563026 3.125051 3.626183 32 H 3.131388 4.460432 5.201299 6.634628 7.614211 33 H 1.080491 2.855948 3.535354 4.813874 5.836667 34 H 4.362605 2.651949 1.924580 2.492072 3.080615 35 H 4.876603 2.751085 2.166619 1.092194 2.154731 36 H 8.143572 5.732329 5.869621 4.953857 5.684331 37 H 8.574802 6.486840 6.781618 6.303545 7.067477 38 H 10.033755 8.262106 8.511548 8.263918 8.883510 39 H 8.592621 7.242617 6.915881 7.064989 7.216835 40 H 6.843088 5.127825 4.619861 4.608358 4.789723 41 H 3.903597 3.806593 2.724850 3.871181 3.833387 42 H 5.364258 6.108200 5.433617 6.185572 6.095529 43 H 4.894718 5.066136 4.698278 5.102185 5.373559 44 H 2.736727 1.090443 2.190124 2.809618 4.228242 45 H 3.309662 1.090353 2.180558 2.760724 4.197441 46 H 6.018535 4.219305 2.780681 2.169153 1.091986 47 H 6.795593 4.716007 3.511030 2.171897 1.092396 48 H 5.800436 4.242658 2.824552 2.173893 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431495 0.000000 18 C 2.226555 1.365974 0.000000 19 C 7.735234 6.613942 5.702592 0.000000 20 C 3.596525 2.537563 1.474722 4.227954 0.000000 21 C 4.717020 3.034927 2.503584 3.719729 1.400148 22 C 5.972965 4.411735 3.775511 2.453594 2.420841 23 C 6.316600 5.202933 4.267029 1.435572 2.792383 24 C 5.538256 4.939209 3.764729 2.454094 2.420858 25 C 4.155580 3.756545 2.486785 3.720522 1.399738 26 C 3.866602 6.243165 5.749442 10.262117 6.751092 27 C 4.882583 7.241857 6.556890 10.503366 7.366876 28 C 6.138310 8.535580 7.910919 11.839654 8.748484 29 C 6.585639 8.991109 8.552251 12.884049 9.541072 30 C 5.873813 8.213035 7.955429 12.697001 9.080717 31 C 4.527265 6.847137 6.598058 11.453587 7.747755 32 H 6.805500 8.009956 7.106699 8.878981 7.183825 33 H 5.698581 7.611004 7.192339 11.229506 8.046595 34 H 2.458003 4.200501 3.180623 7.074503 3.776328 35 H 2.119977 4.266773 4.328921 9.790721 5.699047 36 H 3.489958 1.079756 2.208538 6.611140 2.939758 37 H 4.822934 2.753643 2.729101 4.584917 2.160951 38 H 6.859830 5.077513 4.648854 2.674861 3.403757 39 H 6.179744 5.875630 4.633392 2.675728 3.403876 40 H 3.777928 4.022735 2.686194 4.594124 2.150692 41 H 4.904739 7.145173 6.286079 9.746219 6.909083 42 H 7.650918 10.058965 9.630169 13.902937 10.613072 43 H 6.517101 8.771353 8.654302 13.588007 9.854621 44 H 3.358083 5.097097 4.952314 9.789365 6.060275 45 H 2.577496 3.928746 3.507251 8.030822 4.422186 46 H 2.771909 4.807009 4.203511 8.591624 5.103944 47 H 2.697692 4.501465 4.416837 9.467989 5.611549 48 H 3.440320 5.716717 5.412972 10.250734 6.539094 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407677 1.399591 0.000000 24 C 2.788817 2.426242 1.399032 0.000000 25 C 2.414118 2.788946 2.407743 1.386146 0.000000 26 C 8.007165 9.044217 9.000739 7.907507 6.704857 27 C 8.681500 9.584401 9.341948 8.136297 7.060469 28 C 10.064710 10.967823 10.702778 9.477094 8.425553 29 C 10.819696 11.822479 11.684414 10.514296 9.381307 30 C 10.294089 11.397301 11.421750 10.345735 9.123286 31 C 8.937340 10.064885 10.149307 9.123782 7.869034 32 H 7.940537 8.373074 8.097740 7.349901 6.862748 33 H 9.044858 10.002002 10.062442 9.176051 8.129408 34 H 5.095184 5.981250 5.820970 4.711606 3.530040 35 H 6.793301 8.061499 8.386109 7.534888 6.162515 36 H 2.942449 4.261708 5.272152 5.280916 4.280856 37 H 1.084442 2.133517 3.385780 3.873018 3.401679 38 H 2.147059 1.083879 2.157188 3.407915 3.872798 39 H 3.872791 3.408038 2.156644 1.083982 2.147722 40 H 3.395355 3.872499 3.390964 2.142657 1.083569 41 H 8.242446 9.030437 8.656018 7.397623 6.423597 42 H 11.897762 12.889437 12.723443 11.533727 10.422612 43 H 11.020874 12.176249 12.284147 11.254567 9.999411 44 H 6.997710 8.150065 8.470548 7.718162 6.493903 45 H 5.340718 6.428709 6.724844 6.024071 4.850748 46 H 6.462672 7.449702 7.320145 6.160267 4.928844 47 H 6.816927 7.974224 8.117033 7.144306 5.828113 48 H 7.844630 8.946788 8.938928 7.825458 6.543311 26 27 28 29 30 26 C 0.000000 27 C 1.393697 0.000000 28 C 2.405826 1.385361 0.000000 29 C 2.824973 2.428801 1.385006 0.000000 30 C 2.442926 2.786014 2.380968 1.390397 0.000000 31 C 1.394848 2.378989 2.720686 2.393950 1.384265 32 H 5.566482 5.501341 6.282388 7.051044 7.103038 33 H 3.044355 3.530641 3.905562 3.892591 3.446219 34 H 3.196986 3.608862 4.993310 5.876887 5.635213 35 H 2.757778 4.039481 4.998054 5.054813 4.098667 36 H 7.296750 8.316998 9.605649 10.030728 9.208129 37 H 8.305109 9.120068 10.488766 11.129268 10.479355 38 H 10.015533 10.600490 11.984741 12.809211 12.338310 39 H 8.135064 8.179546 9.467488 10.597594 10.570583 40 H 5.900314 6.141181 7.484647 8.489427 8.322459 41 H 2.145856 1.081632 2.146139 3.402921 3.867541 42 H 3.907947 3.404626 2.147427 1.083162 2.162388 43 H 3.410005 3.868924 3.377565 2.162369 1.083406 44 H 2.750502 3.990039 4.925175 4.984058 4.055903 45 H 3.461264 4.469454 5.690239 6.121037 5.429994 46 H 3.332364 3.678580 4.771561 5.477347 5.249578 47 H 4.010724 4.743395 5.667707 5.991373 5.427285 48 H 2.669081 3.205866 3.957427 4.272432 3.877682 31 32 33 34 35 31 C 0.000000 32 H 6.408695 0.000000 33 H 2.985945 4.162238 0.000000 34 H 4.435166 5.011676 4.928135 0.000000 35 H 2.823035 7.125892 4.723313 3.494303 0.000000 36 H 7.844646 8.822963 8.540764 5.240496 5.211911 37 H 9.100601 8.398312 9.218095 5.625614 6.805898 38 H 10.991337 9.119025 10.834631 7.001955 8.928451 39 H 9.424919 7.398319 9.454582 4.997609 8.072597 40 H 7.126092 6.511172 7.555484 2.755120 5.623685 41 H 3.366940 5.160063 4.110210 3.168651 4.522092 42 H 3.386796 7.810777 4.654660 6.930201 6.062234 43 H 2.135498 7.896133 3.966667 6.556838 4.571294 44 H 2.819247 5.160295 2.701222 3.632076 2.565242 45 H 4.112906 4.601858 3.798874 2.537796 3.069256 46 H 4.259625 7.385599 6.174191 2.652078 3.061314 47 H 4.434022 8.584031 6.759063 3.894451 2.513381 48 H 3.078355 7.834947 5.639217 3.746531 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336519 0.000000 38 H 4.726976 2.457849 0.000000 39 H 6.291355 4.956956 4.302711 0.000000 40 H 4.746954 4.297684 4.956358 2.472527 0.000000 41 H 8.220908 8.792562 10.068834 7.338343 5.459578 42 H 11.094684 12.212351 13.880646 11.576334 9.511069 43 H 9.717314 11.122351 13.085434 11.531890 9.240214 44 H 5.987374 7.000864 8.946490 8.242763 6.075724 45 H 4.834445 5.445824 7.240931 6.598866 4.559863 46 H 5.817913 6.900189 8.476813 6.381519 4.041267 47 H 5.393457 7.007571 8.908304 7.555330 5.157136 48 H 6.714532 8.126180 9.937426 8.086709 5.700789 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950533 2.518977 0.000000 44 H 4.472687 5.980912 4.535844 0.000000 45 H 4.538792 7.176158 6.086121 1.772242 0.000000 46 H 3.518025 6.437470 6.084172 4.762127 4.409493 47 H 4.912099 6.911115 6.007969 4.909468 4.851895 48 H 3.563555 5.173903 4.576204 4.425159 4.755310 46 47 48 46 H 0.000000 47 H 1.776102 0.000000 48 H 1.774415 1.771318 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320453 0.0729832 0.0655363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5254012225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4829464985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000753 -0.000198 0.000224 Rot= 1.000000 0.000006 -0.000010 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 2059 719. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 7 cycles NFock= 7 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 0.000000028 -0.000000713 0.000001737 2 9 -0.000001636 0.000001495 0.000000630 3 9 0.000000072 -0.000000866 -0.000000888 4 8 -0.000001009 0.000000429 -0.000000336 5 7 0.000006307 0.000002555 -0.000002684 6 7 -0.000000147 -0.000003941 0.000003382 7 7 0.000004166 0.000001174 -0.000003579 8 7 -0.000000646 -0.000002786 -0.000001162 9 7 0.000009979 -0.000008338 0.000006157 10 6 0.000001685 0.000001155 -0.000000791 11 6 0.000004144 -0.000000133 0.000004438 12 6 0.000000974 -0.000002794 0.000003460 13 6 -0.000000817 -0.000000141 -0.000000039 14 6 -0.000003334 0.000001199 -0.000000421 15 6 -0.000001577 0.000004734 0.000002210 16 6 -0.000000243 0.000002708 -0.000002955 17 6 -0.000000704 0.000000871 0.000002056 18 6 0.000002650 -0.000001040 0.000003598 19 6 -0.000007299 0.000002251 -0.000007783 20 6 -0.000000548 0.000001219 0.000000042 21 6 -0.000001208 -0.000000268 -0.000002738 22 6 -0.000000371 -0.000002117 0.000001743 23 6 -0.000001489 -0.000002571 -0.000001204 24 6 0.000001032 -0.000003589 -0.000003834 25 6 -0.000003340 0.000000454 -0.000000183 26 6 -0.000002437 -0.000000377 0.000001088 27 6 0.000002494 0.000000111 -0.000005070 28 6 -0.000003408 0.000003876 -0.000000525 29 6 -0.000000346 -0.000002514 0.000002410 30 6 0.000000187 0.000001625 -0.000000652 31 6 0.000003043 0.000003868 -0.000000058 32 1 -0.000000476 -0.000002815 -0.000001871 33 1 -0.000000362 0.000000066 -0.000000516 34 1 -0.000000741 -0.000000451 -0.000002010 35 1 0.000001865 0.000001407 0.000000813 36 1 -0.000001059 0.000001818 0.000001234 37 1 0.000001567 0.000000569 0.000000104 38 1 0.000000647 -0.000000904 -0.000000357 39 1 -0.000000371 -0.000002066 -0.000001100 40 1 -0.000000002 -0.000000797 -0.000000478 41 1 -0.000001164 -0.000000362 -0.000000314 42 1 -0.000001002 0.000000854 0.000000334 43 1 0.000000246 0.000002012 0.000001555 44 1 -0.000000047 0.000000505 0.000001061 45 1 -0.000002041 -0.000001109 0.000001113 46 1 -0.000001542 -0.000000370 -0.000000566 47 1 -0.000001322 0.000001794 0.000002446 48 1 -0.000000399 0.000002316 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009979 RMS 0.000002442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013949 RMS 0.000001725 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -8.51D-08 DEPred=-8.81D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.62D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00018 0.00204 0.00271 0.00324 0.00438 Eigenvalues --- 0.00670 0.00683 0.00832 0.01193 0.01270 Eigenvalues --- 0.01546 0.01575 0.01605 0.01736 0.01843 Eigenvalues --- 0.01896 0.01921 0.02020 0.02071 0.02125 Eigenvalues --- 0.02147 0.02172 0.02204 0.02214 0.02236 Eigenvalues --- 0.02304 0.02360 0.02477 0.02561 0.02726 Eigenvalues --- 0.03187 0.03297 0.03644 0.03874 0.04290 Eigenvalues --- 0.04471 0.04520 0.04945 0.05173 0.05222 Eigenvalues --- 0.05479 0.05532 0.05929 0.06071 0.06960 Eigenvalues --- 0.07181 0.07810 0.08095 0.08938 0.10789 Eigenvalues --- 0.11303 0.12174 0.12429 0.12778 0.12879 Eigenvalues --- 0.13737 0.13994 0.14169 0.14670 0.15341 Eigenvalues --- 0.15655 0.15794 0.15830 0.15965 0.16075 Eigenvalues --- 0.16589 0.16682 0.17473 0.18010 0.19258 Eigenvalues --- 0.20028 0.20441 0.20805 0.21434 0.21673 Eigenvalues --- 0.21987 0.22389 0.22500 0.22877 0.23600 Eigenvalues --- 0.24045 0.24503 0.25264 0.25869 0.25918 Eigenvalues --- 0.26649 0.27104 0.28256 0.28881 0.30198 Eigenvalues --- 0.31518 0.31791 0.32522 0.33172 0.33934 Eigenvalues --- 0.34347 0.34510 0.34834 0.34863 0.35198 Eigenvalues --- 0.35267 0.35376 0.35467 0.35597 0.35694 Eigenvalues --- 0.35858 0.35947 0.36037 0.36197 0.36602 Eigenvalues --- 0.37000 0.37280 0.38048 0.39067 0.39513 Eigenvalues --- 0.39775 0.40857 0.41949 0.42741 0.43099 Eigenvalues --- 0.43384 0.45029 0.45111 0.46127 0.46720 Eigenvalues --- 0.47017 0.48012 0.48289 0.48943 0.49275 Eigenvalues --- 0.49527 0.50703 0.52085 0.52473 0.57030 Eigenvalues --- 0.60424 0.63112 1.11454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-1.43588910D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.32602 0.01396 0.21567 0.05482 0.38952 Iteration 1 RMS(Cart)= 0.00015257 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 3.27610 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24695 0.00000 0.00000 -0.00002 -0.00001 3.24693 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00001 0.00000 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84048 0.00000 -0.00001 -0.00002 -0.00002 1.84045 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73485 0.00001 0.00001 0.00001 0.00002 2.73487 R10 2.49442 0.00000 0.00000 0.00001 0.00002 2.49444 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46183 0.00000 0.00000 0.00001 0.00001 2.46184 R14 2.60709 0.00001 0.00001 0.00002 0.00003 2.60712 R15 2.19162 0.00001 0.00001 0.00002 0.00003 2.19165 R16 2.04238 0.00000 -0.00001 -0.00001 -0.00001 2.04237 R17 2.04183 0.00000 0.00000 0.00001 0.00001 2.04184 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00001 2.06065 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R21 2.95538 0.00000 0.00001 -0.00001 0.00001 2.95538 R22 2.88413 0.00001 0.00001 0.00001 0.00002 2.88415 R23 2.90170 0.00000 -0.00002 0.00001 -0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 0.00000 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00001 2.58132 R30 2.04044 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00002 0.00002 2.71286 R33 2.64590 0.00000 0.00000 0.00000 -0.00001 2.64589 R34 2.64512 0.00000 0.00000 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00001 -0.00001 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00000 0.00002 0.00001 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00001 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R45 2.61795 0.00000 0.00000 0.00001 0.00000 2.61796 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 -0.00001 2.61727 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00001 0.00002 1.56316 A2 1.86166 0.00000 0.00001 -0.00001 0.00001 1.86166 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11194 0.00000 0.00001 0.00001 0.00002 2.11196 A5 2.25652 0.00000 -0.00001 -0.00001 -0.00002 2.25650 A6 1.78808 0.00000 0.00000 -0.00001 -0.00002 1.78806 A7 1.78563 0.00000 -0.00001 -0.00001 -0.00002 1.78561 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00927 0.00000 0.00001 0.00001 0.00002 2.00929 A10 2.12266 0.00000 0.00000 -0.00001 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00001 0.00001 0.00002 1.92899 A13 2.14434 0.00000 0.00000 -0.00002 -0.00002 2.14432 A14 2.20984 0.00000 0.00000 0.00001 0.00001 2.20985 A15 1.95457 0.00000 0.00003 -0.00002 0.00001 1.95457 A16 1.90154 0.00000 -0.00002 0.00000 -0.00002 1.90152 A17 1.85944 0.00000 0.00004 0.00003 0.00006 1.85950 A18 1.93092 0.00000 -0.00003 0.00000 -0.00003 1.93090 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89740 0.00000 -0.00001 -0.00002 -0.00003 1.89737 A21 1.91400 0.00000 0.00001 0.00000 0.00001 1.91402 A22 1.92941 0.00000 -0.00001 0.00000 -0.00001 1.92939 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91528 0.00000 -0.00002 0.00000 -0.00002 1.91526 A25 1.90792 0.00000 0.00002 0.00001 0.00003 1.90795 A26 1.92741 0.00000 0.00001 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92670 0.00000 0.00000 0.00001 0.00001 1.92671 A29 1.88491 0.00000 -0.00001 -0.00002 -0.00003 1.88488 A30 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91493 A31 1.90246 0.00000 0.00000 0.00002 0.00002 1.90249 A32 1.88982 0.00000 0.00001 0.00000 0.00000 1.88983 A33 1.92241 0.00000 0.00002 -0.00001 0.00000 1.92241 A34 1.92577 0.00000 -0.00001 0.00000 -0.00001 1.92576 A35 1.92865 0.00000 0.00000 0.00001 0.00001 1.92866 A36 1.89888 0.00000 -0.00001 -0.00001 -0.00002 1.89886 A37 1.89638 0.00000 -0.00001 -0.00001 -0.00002 1.89636 A38 1.89101 0.00000 0.00001 0.00002 0.00004 1.89104 A39 1.98468 0.00000 0.00000 -0.00001 -0.00002 1.98466 A40 2.14566 0.00000 0.00001 -0.00001 0.00000 2.14566 A41 2.15276 0.00001 -0.00001 0.00002 0.00002 2.15278 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92597 A43 2.11009 0.00000 -0.00001 0.00000 -0.00001 2.11008 A44 2.24690 0.00000 0.00001 0.00001 0.00001 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00001 0.00000 0.00001 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09044 A50 2.07927 0.00000 0.00000 0.00000 -0.00001 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00001 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00001 0.00000 2.09955 A56 2.09547 0.00000 0.00000 -0.00001 0.00000 2.09547 A57 2.09187 0.00000 0.00001 0.00000 0.00002 2.09188 A58 2.09325 0.00000 -0.00001 0.00000 -0.00001 2.09324 A59 2.09806 0.00000 0.00000 0.00000 -0.00001 2.09806 A60 2.08824 0.00000 0.00000 -0.00001 -0.00001 2.08823 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09968 0.00000 0.00000 0.00002 0.00002 2.09970 A63 2.10623 0.00000 0.00000 0.00001 0.00001 2.10625 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 0.00000 -0.00001 -0.00002 2.09187 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00001 2.13985 A68 2.04391 0.00000 0.00000 -0.00001 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08863 0.00000 0.00000 -0.00001 -0.00002 2.08861 A71 2.10146 0.00000 0.00000 0.00001 0.00001 2.10148 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06226 0.00000 0.00000 0.00001 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 -0.00001 2.08313 A81 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05154 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14117 0.00000 0.00001 0.00004 0.00005 3.14122 A85 3.14227 0.00000 -0.00003 0.00001 -0.00002 3.14225 D1 0.00010 0.00000 0.00001 0.00002 0.00003 0.00014 D2 3.12784 0.00000 0.00003 0.00001 0.00004 3.12788 D3 0.00814 0.00000 -0.00001 -0.00002 -0.00002 0.00812 D4 -3.11270 0.00000 0.00002 -0.00007 -0.00005 -3.11275 D5 1.25618 0.00000 0.00009 -0.00010 -0.00001 1.25617 D6 -0.85788 0.00000 0.00012 -0.00010 0.00001 -0.85787 D7 -2.95848 0.00000 0.00012 -0.00009 0.00002 -2.95846 D8 0.00532 0.00000 -0.00001 0.00001 -0.00001 0.00531 D9 3.08613 0.00000 -0.00001 0.00001 -0.00001 3.08613 D10 -0.00648 0.00000 0.00002 -0.00001 0.00001 -0.00646 D11 -3.14112 0.00000 0.00001 -0.00005 -0.00003 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0.00016 -0.00012 0.00004 0.94792 D31 3.07043 0.00000 0.00014 -0.00012 0.00002 3.07045 D32 -1.09655 0.00000 0.00015 -0.00012 0.00003 -1.09652 D33 3.07288 0.00000 0.00014 -0.00014 0.00000 3.07288 D34 -1.08775 0.00000 0.00012 -0.00014 -0.00002 -1.08777 D35 1.02845 0.00000 0.00013 -0.00014 -0.00001 1.02844 D36 -1.11504 0.00000 0.00010 -0.00015 -0.00005 -1.11509 D37 1.00751 0.00000 0.00009 -0.00015 -0.00007 1.00744 D38 3.12372 0.00000 0.00009 -0.00015 -0.00006 3.12366 D39 -1.04022 0.00000 0.00003 -0.00001 0.00002 -1.04021 D40 1.09155 0.00000 0.00002 -0.00002 0.00001 1.09155 D41 -3.12861 0.00000 0.00003 -0.00002 0.00000 -3.12861 D42 3.12966 0.00000 0.00003 -0.00001 0.00002 3.12969 D43 -1.02175 0.00000 0.00003 -0.00002 0.00001 -1.02174 D44 1.04127 0.00000 0.00003 -0.00003 0.00001 1.04128 D45 1.02522 0.00000 0.00002 -0.00002 0.00000 1.02522 D46 -3.12619 0.00000 0.00001 -0.00003 -0.00001 -3.12621 D47 -1.06317 0.00000 0.00002 -0.00004 -0.00002 -1.06319 D48 -0.02973 0.00000 -0.00002 0.00005 0.00003 -0.02970 D49 -3.13886 0.00000 -0.00002 -0.00001 -0.00003 -3.13890 D50 2.04275 0.00000 0.00000 0.00005 0.00005 2.04280 D51 -1.06639 0.00000 -0.00001 -0.00001 -0.00001 -1.06640 D52 -2.13160 0.00000 -0.00001 0.00006 0.00005 -2.13155 D53 1.04245 0.00000 -0.00002 0.00000 -0.00002 1.04243 D54 1.00615 0.00000 0.00002 -0.00007 -0.00005 1.00610 D55 3.10290 0.00000 0.00001 -0.00009 -0.00008 3.10283 D56 -1.08933 0.00000 0.00002 -0.00005 -0.00003 -1.08936 D57 -1.13240 0.00000 0.00002 -0.00007 -0.00005 -1.13245 D58 0.96435 0.00000 0.00001 -0.00009 -0.00008 0.96427 D59 3.05531 0.00000 0.00002 -0.00006 -0.00004 3.05527 D60 3.08410 0.00000 0.00001 -0.00007 -0.00006 3.08404 D61 -1.10233 0.00000 0.00000 -0.00009 -0.00009 -1.10243 D62 0.98862 0.00000 0.00001 -0.00006 -0.00005 0.98857 D63 2.36927 0.00000 -0.00020 0.00009 -0.00011 2.36916 D64 -0.78751 0.00000 -0.00019 0.00008 -0.00011 -0.78762 D65 -1.76524 0.00000 -0.00020 0.00009 -0.00011 -1.76535 D66 1.36117 0.00000 -0.00019 0.00008 -0.00011 1.36106 D67 0.30925 0.00000 -0.00020 0.00011 -0.00009 0.30917 D68 -2.84752 0.00000 -0.00018 0.00010 -0.00008 -2.84761 D69 -0.01465 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13783 0.00000 0.00004 -0.00003 0.00001 3.13784 D71 3.10412 0.00000 -0.00003 0.00007 0.00004 3.10417 D72 -0.02659 0.00000 0.00001 0.00003 0.00004 -0.02655 D73 2.83225 0.00000 -0.00001 -0.00003 -0.00004 2.83221 D74 -0.30731 0.00000 -0.00004 0.00000 -0.00004 -0.30735 D75 -0.32072 0.00000 -0.00005 0.00001 -0.00004 -0.32076 D76 2.82291 0.00000 -0.00008 0.00004 -0.00004 2.82287 D77 3.13213 0.00000 -0.00003 -0.00001 -0.00004 3.13209 D78 -0.02829 0.00000 -0.00004 -0.00001 -0.00005 -0.02834 D79 -0.01149 0.00000 0.00000 -0.00004 -0.00004 -0.01153 D80 3.11128 0.00000 0.00000 -0.00004 -0.00005 3.11123 D81 -3.13577 0.00000 0.00003 -0.00001 0.00003 -3.13574 D82 -0.00040 0.00000 0.00004 0.00003 0.00007 -0.00034 D83 0.00782 0.00000 0.00000 0.00003 0.00002 0.00784 D84 -3.14000 0.00000 0.00000 0.00006 0.00006 -3.13994 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13915 0.00000 -0.00001 0.00001 0.00000 3.13914 D87 -3.11574 0.00000 0.00001 0.00002 0.00003 -3.11571 D88 0.01613 0.00000 -0.00001 0.00001 0.00000 0.01613 D89 3.13841 0.00000 -0.00004 -0.00002 -0.00006 3.13835 D90 0.00069 0.00000 -0.00001 0.00001 0.00001 0.00069 D91 0.00651 0.00000 -0.00002 0.00000 -0.00003 0.00648 D92 -3.13121 0.00000 0.00001 0.00002 0.00003 -3.13117 D93 3.14117 0.00000 0.00004 0.00000 0.00004 3.14121 D94 0.00258 0.00000 0.00003 -0.00001 0.00002 0.00260 D95 -0.00430 0.00000 0.00001 -0.00003 -0.00002 -0.00432 D96 3.14030 0.00000 0.00000 -0.00004 -0.00004 3.14026 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13536 0.00000 0.00000 -0.00003 -0.00004 -3.13539 D99 3.13856 0.00000 0.00001 0.00002 0.00002 3.13859 D100 0.00323 0.00000 0.00000 -0.00002 -0.00002 0.00321 D101 -3.10927 0.00000 -0.00002 -0.00005 -0.00006 -3.10933 D102 0.02670 0.00000 -0.00001 -0.00004 -0.00005 0.02665 D103 0.00161 0.00000 -0.00001 0.00001 0.00000 0.00161 D104 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D105 -0.02270 0.00000 -0.00001 0.00001 0.00001 -0.02269 D106 3.10814 0.00000 0.00002 0.00006 0.00007 3.10822 D107 -3.13280 0.00000 -0.00001 -0.00004 -0.00005 -3.13285 D108 -0.00196 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13943 0.00000 0.00001 0.00000 0.00001 3.13944 D110 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13613 0.00000 -0.00001 0.00000 -0.00001 -3.13615 D113 -3.14059 0.00000 0.00000 -0.00002 -0.00001 -3.14060 D114 0.00030 0.00000 -0.00001 0.00002 0.00001 0.00031 D115 -0.00095 0.00000 0.00002 -0.00002 0.00000 -0.00096 D116 3.13993 0.00000 0.00000 0.00002 0.00002 3.13996 D117 0.00064 0.00000 -0.00002 0.00003 0.00001 0.00065 D118 3.14120 0.00000 -0.00002 0.00003 0.00001 3.14121 D119 -3.14024 0.00000 0.00000 -0.00001 -0.00002 -3.14026 D120 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D121 3.13186 0.00000 0.00003 0.00002 0.00005 3.13191 D122 0.00083 0.00000 0.00000 -0.00002 -0.00002 0.00082 D123 -0.00872 0.00000 0.00003 0.00002 0.00005 -0.00867 D124 -3.13975 0.00000 0.00000 -0.00002 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000768 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-2.462474D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992643 7.929026 6.676325 2 9 0 -2.010254 10.812125 2.836368 3 9 0 2.406465 9.472997 -0.004788 4 8 0 1.072709 8.393356 4.466215 5 7 0 1.119775 11.165888 5.085740 6 7 0 2.149058 10.902094 5.922184 7 7 0 2.709706 12.539745 4.466829 8 7 0 -0.511110 7.358967 6.485973 9 7 0 3.787907 4.282714 11.980805 10 6 0 3.073481 11.750485 5.512219 11 6 0 1.474457 12.137453 4.226721 12 6 0 -0.104091 10.395641 5.143569 13 6 0 -0.064876 9.168871 4.191155 14 6 0 -1.365251 8.318855 4.371010 15 6 0 -1.373340 7.103185 3.433004 16 6 0 -1.498713 7.859496 5.799477 17 6 0 -2.208986 7.237980 8.040347 18 6 0 -0.890715 7.009008 7.765346 19 6 0 2.996903 4.745673 11.270134 20 6 0 0.109845 6.431304 8.681827 21 6 0 -0.108113 6.401598 10.064585 22 6 0 0.832772 5.846625 10.917005 23 6 0 2.017141 5.318169 10.390811 24 6 0 2.250785 5.350522 9.011800 25 6 0 1.300508 5.904299 8.168169 26 6 0 0.060006 9.653007 2.749150 27 6 0 1.184963 9.327099 1.993724 28 6 0 1.308894 9.802175 0.698280 29 6 0 0.347550 10.602902 0.104246 30 6 0 -0.780423 10.934317 0.846561 31 6 0 -0.902650 10.458417 2.140691 32 1 0 4.042327 11.806265 5.987926 33 1 0 0.810450 12.515840 3.462921 34 1 0 0.910083 7.951548 5.318794 35 1 0 -2.220264 8.956062 4.134774 36 1 0 -2.757250 7.024837 8.945800 37 1 0 -1.010971 6.829802 10.485895 38 1 0 0.658531 5.829032 11.986641 39 1 0 3.169533 4.941605 8.607190 40 1 0 1.475424 5.925912 7.099029 41 1 0 1.959217 8.707835 2.426129 42 1 0 0.479330 10.957179 -0.910821 43 1 0 -1.564496 11.557593 0.433615 44 1 0 -0.943908 11.046278 4.897695 45 1 0 -0.211595 10.060650 6.175610 46 1 0 -0.493145 6.482724 3.613877 47 1 0 -2.269089 6.500654 3.600102 48 1 0 -1.365301 7.425196 2.389297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901287 0.000000 3 F 8.727628 5.419671 0.000000 4 O 4.650513 4.243995 4.788987 0.000000 5 N 5.469846 3.870646 5.516786 2.841295 0.000000 6 N 5.987065 5.179790 6.102259 3.093887 1.352275 7 N 7.658811 5.284042 5.430678 4.457835 2.190528 8 N 2.553273 5.243218 7.423701 2.767285 4.371852 9 N 9.349276 12.644073 13.133996 8.985474 10.101432 10 C 7.263370 5.821087 6.005766 4.045680 2.083412 11 C 6.608055 3.979043 5.086613 3.773197 1.344489 12 C 4.096006 3.021604 5.801701 2.419258 1.447229 13 C 4.035481 2.884480 4.879135 1.403987 2.488325 14 C 2.848658 2.997924 5.891136 2.440955 3.846010 15 C 3.717968 3.810232 5.632171 2.952156 5.045069 16 C 1.733645 4.214227 7.179366 2.945302 4.277631 17 C 1.718202 6.316281 9.540539 4.987869 5.936229 18 C 2.539784 6.325495 8.793044 4.081142 5.338728 19 C 8.192160 11.532643 12.240101 7.956220 9.109857 20 C 3.986307 7.606300 9.485971 4.748489 6.030596 21 C 4.704663 8.678595 10.823533 6.058316 6.999648 22 C 6.078944 9.901296 11.615190 6.939460 7.898138 23 C 6.761059 10.172171 11.201903 6.741629 7.946374 24 C 6.292588 9.280167 9.915538 5.595449 7.107152 25 C 4.975567 7.967182 8.986432 4.466739 6.100684 26 C 5.264359 2.374266 3.622492 2.358092 2.978519 27 C 6.429133 3.622811 2.346786 2.645315 3.598050 28 C 7.599272 4.075311 1.344368 4.029626 4.598401 29 C 7.842113 3.614900 2.351107 4.943149 5.072334 30 C 6.921838 2.342380 3.607840 4.795047 4.651346 31 C 5.598023 1.354940 4.065018 3.684369 3.641982 32 H 8.062114 6.895967 6.635722 4.773069 3.124953 33 H 6.769664 3.354338 4.881717 4.250912 2.133447 34 H 4.132150 4.782645 5.735371 0.973926 3.229592 35 H 2.847956 2.274848 6.229753 3.357106 4.116252 36 H 2.454279 7.226805 10.619344 6.050464 6.861464 37 H 4.432622 8.681746 11.345474 6.559190 7.245923 38 H 6.777943 10.755516 12.654174 7.956388 8.735972 39 H 7.115148 9.726025 9.761247 5.784370 7.439342 40 H 4.914749 7.361745 7.994552 3.630725 5.624692 41 H 6.572034 4.511433 2.587443 2.246496 3.717556 42 H 8.876322 4.501166 2.595677 5.986468 6.034275 43 H 7.360538 2.554926 4.506248 5.764469 5.385258 44 H 4.132565 2.332593 6.142846 3.360195 2.075682 45 H 3.539599 3.866577 6.737722 2.711335 2.044973 46 H 4.209259 4.652940 5.517627 2.613215 5.167197 47 H 3.467986 4.386236 6.609906 3.937015 5.954489 48 H 4.613101 3.476654 4.914402 3.345865 5.238243 6 7 8 9 10 6 N 0.000000 7 N 2.261478 0.000000 8 N 4.466330 6.425812 0.000000 9 N 9.121892 11.216100 7.624832 0.000000 10 C 1.319999 1.359450 5.751775 9.905585 0.000000 11 C 2.203586 1.321111 5.646292 11.277180 2.087853 12 C 2.437091 3.601751 3.345012 9.963098 3.473970 13 C 3.301822 4.374596 2.956529 9.969810 4.273082 14 C 4.629215 5.867740 2.474674 10.037652 5.725450 15 C 5.747610 6.877227 3.182685 10.375858 6.759789 16 C 4.751704 6.433620 1.302752 8.885411 6.010596 17 C 6.074940 8.066739 2.305103 7.760382 7.393145 18 C 5.271962 7.377825 1.379626 6.862381 6.578224 19 C 8.198837 10.349637 6.482567 1.159772 9.067901 20 C 5.635777 7.863748 2.463315 5.387748 6.864637 21 C 6.519876 8.772219 3.726316 4.831205 7.710848 22 C 7.227628 9.482905 4.871062 3.508606 8.311922 23 C 7.153058 9.366128 5.079830 2.595354 8.141940 24 C 6.354213 8.517763 4.247555 3.509694 7.340532 25 C 5.544586 7.727541 2.868415 4.832483 6.661485 26 C 3.999062 4.278386 4.421836 11.311973 4.595105 27 C 4.340839 4.331534 5.189461 11.487512 4.671093 28 C 5.404153 4.864003 6.540571 12.802551 5.484860 29 C 6.097815 5.325718 7.210191 13.886450 6.163913 30 C 5.860447 5.278707 6.682710 13.750813 6.106314 31 C 4.879493 4.774093 5.351762 12.528706 5.370871 32 H 2.099123 2.151187 6.384380 9.622013 1.080774 33 H 3.231721 2.148390 6.121985 12.214908 3.147491 34 H 3.256510 5.001603 1.932162 8.131704 4.376028 35 H 5.106158 6.103905 3.316632 10.931537 6.142466 36 H 6.946023 8.964541 3.347766 7.718133 8.253402 37 H 6.884534 9.092637 4.065619 5.634860 8.101440 38 H 8.045823 10.285356 5.828046 3.490577 9.100205 39 H 6.616498 8.665203 4.887774 3.492535 7.479900 40 H 5.157628 7.224590 2.525035 5.646186 6.244789 41 H 4.131974 4.405817 4.940070 10.687265 4.474735 42 H 7.034272 6.033093 8.284966 14.889231 6.972402 43 H 6.659170 5.958208 7.441042 14.659798 6.880425 44 H 3.261411 3.970515 4.038093 10.876870 4.124677 45 H 2.518916 4.195217 2.735896 9.114870 3.753313 46 H 5.642725 6.904584 3.002841 9.652612 6.638812 47 H 6.654680 7.874658 3.486466 10.575568 7.730458 48 H 6.076251 6.861518 4.185305 11.332598 6.939996 11 12 13 14 15 11 C 0.000000 12 C 2.523158 0.000000 13 C 3.344142 1.553575 0.000000 14 C 4.760929 2.549591 1.563921 0.000000 15 C 5.838132 3.921390 2.560065 1.535505 0.000000 16 C 5.441894 2.967696 2.521319 1.506434 2.487553 17 C 7.219164 4.774174 4.810596 3.917170 4.684452 18 C 6.664597 4.354513 4.256978 3.669115 4.360159 19 C 10.323077 8.892306 8.891070 8.910328 9.277796 20 C 7.366835 5.317989 5.262218 4.931725 5.495581 21 C 8.335779 6.337887 6.492831 6.137840 6.787555 22 C 9.205768 7.409711 7.555141 7.334390 7.902920 23 C 9.208319 7.603545 7.589363 7.528791 7.943093 24 C 8.340389 6.779519 6.571201 6.589662 6.879613 25 C 7.376820 5.594037 5.323377 5.230179 5.568534 26 C 3.218129 2.512304 1.526224 2.538059 3.003952 27 C 3.601135 3.567207 2.532950 3.629275 3.682695 28 C 4.234481 4.702055 3.806375 4.779146 4.685899 29 C 4.540877 5.063765 4.350789 5.133793 5.127389 30 C 4.237629 4.383135 3.849041 4.427686 4.660345 31 C 3.580687 3.107879 2.563044 3.125067 3.626183 32 H 3.131372 4.460446 5.201284 6.634632 7.614200 33 H 1.080497 2.855907 3.535354 4.813833 5.836667 34 H 4.362675 2.651951 1.924575 2.492058 3.080575 35 H 4.876542 2.751044 2.166602 1.092194 2.154743 36 H 8.143456 5.732237 5.869618 4.953873 5.684388 37 H 8.574717 6.486763 6.781600 6.303540 7.067484 38 H 10.033856 8.262152 8.511607 8.263943 8.883506 39 H 8.593137 7.242913 6.916107 7.065076 7.216808 40 H 6.843492 5.128076 4.620068 4.608437 4.789693 41 H 3.903768 3.806627 2.724852 3.871169 3.833358 42 H 5.364482 6.108301 5.433633 6.185545 6.095447 43 H 4.894806 5.066219 4.698293 5.102175 5.373511 44 H 2.736669 1.090447 2.190104 2.809584 4.228205 45 H 3.309690 1.090360 2.180564 2.760680 4.197397 46 H 6.018554 4.219270 2.780656 2.169146 1.091984 47 H 6.795608 4.715977 3.511023 2.171884 1.092397 48 H 5.800492 4.242666 2.824571 2.173893 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431516 0.000000 18 C 2.226574 1.365977 0.000000 19 C 7.735279 6.613955 5.702613 0.000000 20 C 3.596544 2.537558 1.474720 4.227977 0.000000 21 C 4.717031 3.034920 2.503580 3.719753 1.400146 22 C 5.972986 4.411725 3.775512 2.453622 2.420845 23 C 6.316638 5.202932 4.267039 1.435582 2.792395 24 C 5.538294 4.939208 3.764737 2.454101 2.420867 25 C 4.155614 3.756540 2.486786 3.720533 1.399735 26 C 3.866624 6.243192 5.749506 10.262283 6.751186 27 C 4.882595 7.241890 6.556952 10.503542 7.366969 28 C 6.138312 8.535604 7.910973 11.839835 8.748572 29 C 6.585638 8.991123 8.552300 12.884226 9.541155 30 C 5.873827 8.213054 7.955489 12.697180 9.080809 31 C 4.527295 6.847165 6.598129 11.453763 7.747854 32 H 6.805558 8.010030 7.106884 8.879560 7.184130 33 H 5.698532 7.610890 7.192359 11.229811 8.046702 34 H 2.458012 4.200551 3.180703 7.074667 3.776443 35 H 2.119983 4.266782 4.328946 9.790790 5.699079 36 H 3.489974 1.079754 2.208546 6.611157 2.939761 37 H 4.822932 2.753644 2.729095 4.584941 2.160947 38 H 6.859846 5.077502 4.648853 2.674890 3.403760 39 H 6.179794 5.875637 4.633407 2.675717 3.403889 40 H 3.777971 4.022745 2.686203 4.594125 2.150692 41 H 4.904736 7.145197 6.286125 9.746381 6.909163 42 H 7.650909 10.058971 9.630211 13.903117 10.613151 43 H 6.517110 8.771362 8.654357 13.588184 9.854707 44 H 3.358065 5.097040 4.952353 9.789565 6.060366 45 H 2.577446 3.928649 3.507276 8.031041 4.422285 46 H 2.771915 4.807094 4.203538 8.591627 5.103955 47 H 2.697626 4.501449 4.416741 9.467842 5.611424 48 H 3.440312 5.716750 5.412980 10.250754 6.539099 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407685 1.399598 0.000000 24 C 2.788820 2.426249 1.399038 0.000000 25 C 2.414108 2.788943 2.407748 1.386149 0.000000 26 C 8.007216 9.044311 9.000898 7.907696 6.705029 27 C 8.681556 9.584503 9.342115 8.136494 7.060643 28 C 10.064766 10.967926 10.702947 9.477288 8.425719 29 C 10.819748 11.822579 11.684578 10.514481 9.381463 30 C 10.294150 11.397405 11.421917 10.345922 9.123447 31 C 8.937403 10.064989 10.149473 9.123972 7.869204 32 H 7.940764 8.373432 8.098281 7.350513 6.863252 33 H 9.044871 10.002115 10.062715 9.176405 8.129698 34 H 5.095254 5.981358 5.821136 4.711806 3.530241 35 H 6.793315 8.061531 8.386171 7.534957 6.162577 36 H 2.942453 4.261700 5.272151 5.280918 4.280854 37 H 1.084442 2.133514 3.385785 3.873020 3.401669 38 H 2.147062 1.083878 2.157192 3.407921 3.872794 39 H 3.872795 3.408043 2.156643 1.083983 2.147737 40 H 3.395349 3.872497 3.390965 2.142651 1.083569 41 H 8.242487 9.030525 8.656174 7.397812 6.423763 42 H 11.897813 12.889537 12.723607 11.533909 10.422763 43 H 11.020931 12.176350 12.284310 11.254747 9.999564 44 H 6.997739 8.150157 8.470735 7.718390 6.494100 45 H 5.340740 6.428805 6.725051 6.024333 4.850979 46 H 6.462698 7.449721 7.320147 6.160243 4.928827 47 H 6.816830 7.974106 8.116882 7.144127 5.827941 48 H 7.844637 8.946799 8.938943 7.825465 6.543319 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405835 1.385363 0.000000 29 C 2.824978 2.428798 1.384999 0.000000 30 C 2.442933 2.786014 2.380962 1.390393 0.000000 31 C 1.394853 2.378992 2.720686 2.393948 1.384266 32 H 5.566424 5.501313 6.282387 7.051039 7.103017 33 H 3.044413 3.530845 3.905850 3.892853 3.446365 34 H 3.196976 3.608849 4.993297 5.876872 5.635209 35 H 2.757774 4.039472 4.998036 5.054791 4.098656 36 H 7.296758 8.317020 9.605661 10.030724 9.208124 37 H 8.305101 9.120066 10.488765 11.129264 10.479359 38 H 10.015600 10.600566 11.984821 12.809288 12.338392 39 H 8.135299 8.179793 9.467733 10.597827 10.570814 40 H 5.900515 6.141383 7.484833 8.489601 8.322638 41 H 2.145855 1.081634 2.146151 3.402924 3.867542 42 H 3.907952 3.404623 2.147421 1.083162 2.162382 43 H 3.410008 3.868922 3.377560 2.162368 1.083405 44 H 2.750508 3.990077 4.925241 4.984135 4.055977 45 H 3.461295 4.469524 5.690329 6.121123 5.430066 46 H 3.332330 3.678507 4.771458 5.477240 5.249500 47 H 4.010752 4.743387 5.667679 5.991348 5.427290 48 H 2.669108 3.205863 3.957384 4.272369 3.877634 31 32 33 34 35 31 C 0.000000 32 H 6.408644 0.000000 33 H 2.985966 4.162232 0.000000 34 H 4.435169 5.011740 4.928179 0.000000 35 H 2.823038 7.125860 4.723202 3.494284 0.000000 36 H 7.844649 8.822999 8.540583 5.240544 5.211905 37 H 9.100605 8.398377 9.217960 5.625629 6.805888 38 H 10.991416 9.119318 10.834680 7.002039 8.928471 39 H 9.425152 7.399045 9.455042 4.997842 8.072687 40 H 7.126285 6.511689 7.555833 2.755367 5.623764 41 H 3.366941 5.160041 4.110414 3.168621 4.522073 42 H 3.386792 7.810801 4.654963 6.930185 6.062204 43 H 2.135494 7.896118 3.966774 6.556833 4.571277 44 H 2.819283 5.160303 2.701104 3.632073 2.565178 45 H 4.112949 4.601984 3.798844 2.537835 3.069182 46 H 4.259590 7.385574 6.174192 2.652024 3.061319 47 H 4.434064 8.584008 6.759057 3.894372 2.513421 48 H 3.078356 7.834944 5.639257 3.746514 2.474107 36 37 38 39 40 36 H 0.000000 37 H 2.336540 0.000000 38 H 4.726968 2.457848 0.000000 39 H 6.291364 4.956958 4.302714 0.000000 40 H 4.746970 4.297679 4.956355 2.472533 0.000000 41 H 8.220928 8.792546 10.068897 7.338588 5.459775 42 H 11.094672 12.212346 13.880726 11.576565 9.511232 43 H 9.717295 11.122352 13.085514 11.532113 9.240382 44 H 5.987265 7.000796 8.946542 8.243044 6.075950 45 H 4.834301 5.445727 7.240980 6.599184 4.560130 46 H 5.818029 6.900234 8.476842 6.381491 4.041235 47 H 5.393474 7.007521 8.908203 7.555142 5.156956 48 H 6.714577 8.126189 9.937437 8.086726 5.700802 41 42 43 44 45 41 H 0.000000 42 H 4.287756 0.000000 43 H 4.950533 2.518974 0.000000 44 H 4.472705 5.981004 4.535921 0.000000 45 H 4.538848 7.176256 6.086188 1.772233 0.000000 46 H 3.517946 6.437341 6.084090 4.762079 4.409456 47 H 4.912070 6.911068 6.007971 4.909435 4.851814 48 H 3.563557 5.173814 4.576141 4.425140 4.755294 46 47 48 46 H 0.000000 47 H 1.776088 0.000000 48 H 1.774404 1.771344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320450 0.0729800 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5053510432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4628968392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000083 0.000048 -0.000067 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3367 3324. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2953 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002998 0.000004654 -0.000002801 2 9 0.000002551 0.000001614 0.000002509 3 9 -0.000001973 0.000000090 0.000000508 4 8 0.000001393 0.000005476 -0.000005398 5 7 0.000003571 -0.000001038 0.000002625 6 7 0.000001896 0.000003944 -0.000004240 7 7 -0.000003913 -0.000006067 0.000001419 8 7 -0.000002318 -0.000000042 0.000003905 9 7 -0.000016880 0.000006538 -0.000015619 10 6 -0.000000693 -0.000004952 0.000001810 11 6 0.000001160 0.000001371 -0.000003876 12 6 -0.000000501 0.000003242 0.000000626 13 6 0.000001090 -0.000003791 -0.000000945 14 6 -0.000001538 0.000002570 0.000000863 15 6 -0.000001985 0.000002938 -0.000000144 16 6 0.000000618 -0.000001491 0.000006898 17 6 0.000005264 0.000001097 -0.000002102 18 6 0.000001838 0.000003631 -0.000006258 19 6 0.000013424 -0.000010448 0.000008650 20 6 0.000001219 0.000000799 -0.000000605 21 6 -0.000002338 -0.000001977 0.000001327 22 6 0.000006369 -0.000003231 -0.000001217 23 6 -0.000001194 -0.000000350 -0.000000250 24 6 -0.000001908 -0.000002421 0.000002883 25 6 0.000003219 -0.000000599 -0.000002850 26 6 -0.000004151 0.000000201 -0.000001801 27 6 -0.000001376 0.000001764 0.000000847 28 6 0.000002504 -0.000000944 0.000002986 29 6 -0.000002135 -0.000000377 -0.000002602 30 6 -0.000000862 0.000002598 0.000003400 31 6 0.000000947 -0.000000516 0.000000542 32 1 0.000003351 -0.000001537 0.000000629 33 1 0.000002740 0.000000705 0.000002521 34 1 -0.000001429 -0.000005819 0.000006353 35 1 -0.000000377 -0.000000969 0.000000700 36 1 -0.000001375 -0.000000729 0.000002740 37 1 0.000000584 -0.000000357 0.000000189 38 1 -0.000000098 -0.000000992 0.000000181 39 1 -0.000001829 -0.000001740 -0.000002549 40 1 -0.000001992 -0.000001929 -0.000001006 41 1 -0.000001380 0.000000307 -0.000002379 42 1 -0.000000430 0.000001390 0.000000280 43 1 0.000000192 0.000002042 0.000000947 44 1 0.000001766 0.000000168 0.000001614 45 1 0.000004839 0.000001420 -0.000002476 46 1 0.000000317 -0.000000536 0.000000856 47 1 -0.000001939 0.000002856 -0.000001267 48 1 -0.000003241 0.000001438 0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016880 RMS 0.000003558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023652 RMS 0.000002132 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= -2.27D-11 DEPred=-2.46D-09 R= 9.23D-03 Trust test= 9.23D-03 RLast= 5.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00218 0.00313 0.00342 0.00464 Eigenvalues --- 0.00661 0.00782 0.00838 0.01148 0.01341 Eigenvalues --- 0.01557 0.01562 0.01722 0.01796 0.01870 Eigenvalues --- 0.01924 0.01978 0.02034 0.02091 0.02124 Eigenvalues --- 0.02171 0.02187 0.02213 0.02245 0.02272 Eigenvalues --- 0.02359 0.02417 0.02485 0.02544 0.02688 Eigenvalues --- 0.03219 0.03363 0.03671 0.04170 0.04327 Eigenvalues --- 0.04516 0.04622 0.04994 0.05189 0.05250 Eigenvalues --- 0.05545 0.05587 0.06022 0.06119 0.06955 Eigenvalues --- 0.07301 0.07796 0.08244 0.08968 0.10798 Eigenvalues --- 0.11438 0.12185 0.12611 0.13004 0.13117 Eigenvalues --- 0.13723 0.13995 0.14231 0.14882 0.15370 Eigenvalues --- 0.15641 0.15819 0.15843 0.16004 0.16111 Eigenvalues --- 0.16631 0.16759 0.17538 0.18102 0.19293 Eigenvalues --- 0.20144 0.20430 0.21396 0.21536 0.21773 Eigenvalues --- 0.22197 0.22463 0.22769 0.22897 0.23656 Eigenvalues --- 0.24193 0.24825 0.25539 0.25849 0.26210 Eigenvalues --- 0.27122 0.27613 0.28691 0.29057 0.30220 Eigenvalues --- 0.31622 0.31997 0.32501 0.33402 0.33906 Eigenvalues --- 0.34265 0.34531 0.34771 0.34959 0.35225 Eigenvalues --- 0.35308 0.35380 0.35536 0.35605 0.35736 Eigenvalues --- 0.35939 0.35975 0.36170 0.36453 0.36721 Eigenvalues --- 0.37194 0.37239 0.38160 0.38936 0.39693 Eigenvalues --- 0.39745 0.40913 0.42236 0.42800 0.43243 Eigenvalues --- 0.44895 0.45104 0.46072 0.46650 0.46878 Eigenvalues --- 0.47387 0.47972 0.48341 0.48901 0.49348 Eigenvalues --- 0.50115 0.50848 0.52267 0.52967 0.57363 Eigenvalues --- 0.60594 0.63846 1.21609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-1.69772032D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.28854 0.35290 0.01319 0.26967 0.07572 Iteration 1 RMS(Cart)= 0.00021897 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 3.27611 0.00000 0.00000 -0.00001 -0.00001 3.27611 R2 3.24693 0.00000 0.00001 0.00000 0.00001 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54049 0.00000 0.00000 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84045 0.00001 0.00001 0.00001 0.00002 1.84048 R7 2.55543 0.00000 -0.00001 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49444 -0.00001 -0.00001 0.00000 -0.00001 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49654 0.00000 0.00000 0.00000 -0.00001 2.49653 R13 2.46184 0.00000 -0.00001 0.00000 0.00000 2.46184 R14 2.60712 -0.00001 -0.00002 0.00000 -0.00002 2.60709 R15 2.19165 -0.00002 -0.00002 0.00000 -0.00002 2.19163 R16 2.04237 0.00000 0.00001 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00001 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 -0.00001 -0.00001 2.90168 R24 2.84675 0.00000 0.00000 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00001 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78681 R32 2.71286 0.00000 -0.00002 0.00001 -0.00001 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64511 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64486 0.00000 -0.00001 0.00000 -0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64380 0.00000 -0.00001 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63589 0.00000 0.00000 0.00000 -0.00001 2.63588 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00001 0.00000 0.00000 2.61727 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 -0.00001 -0.00001 0.00000 -0.00001 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25650 0.00000 0.00001 0.00000 0.00001 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00000 1.78807 A7 1.78561 0.00000 0.00001 0.00000 0.00001 1.78562 A8 1.95793 0.00000 0.00000 -0.00001 -0.00001 1.95793 A9 2.00929 0.00000 -0.00001 0.00000 -0.00001 2.00928 A10 2.12265 0.00000 0.00001 -0.00001 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 -0.00001 0.00000 -0.00001 1.92898 A13 2.14432 0.00000 0.00002 -0.00001 0.00001 2.14433 A14 2.20985 0.00000 -0.00001 0.00001 0.00000 2.20985 A15 1.95457 0.00000 0.00000 0.00001 0.00001 1.95458 A16 1.90152 0.00000 0.00001 0.00000 0.00001 1.90153 A17 1.85950 0.00000 -0.00003 0.00000 -0.00003 1.85947 A18 1.93090 0.00000 0.00000 0.00002 0.00002 1.93091 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91784 A20 1.89737 0.00000 0.00002 0.00000 0.00001 1.89738 A21 1.91402 0.00000 0.00000 -0.00003 -0.00002 1.91399 A22 1.92939 0.00000 0.00000 0.00002 0.00002 1.92941 A23 1.86923 0.00000 0.00001 0.00001 0.00001 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90795 0.00000 -0.00001 0.00001 0.00000 1.90795 A26 1.92741 0.00000 0.00000 -0.00001 0.00000 1.92740 A27 1.94382 0.00000 0.00001 -0.00001 -0.00001 1.94382 A28 1.92671 0.00000 -0.00001 0.00000 -0.00001 1.92671 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91493 0.00000 0.00001 0.00000 0.00001 1.91494 A31 1.90249 0.00000 -0.00002 0.00001 -0.00002 1.90247 A32 1.88983 0.00000 0.00000 0.00001 0.00001 1.88984 A33 1.92241 0.00000 0.00001 0.00000 0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89886 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89636 0.00000 0.00001 0.00000 0.00001 1.89637 A38 1.89104 0.00000 -0.00002 0.00001 -0.00002 1.89103 A39 1.98466 0.00000 0.00001 0.00001 0.00001 1.98467 A40 2.14566 0.00000 0.00000 0.00001 0.00001 2.14567 A41 2.15278 0.00000 -0.00001 -0.00002 -0.00003 2.15275 A42 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 -0.00001 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09044 0.00000 0.00000 -0.00001 -0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00001 0.00001 2.07927 A51 2.10639 0.00000 0.00000 0.00000 -0.00001 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00001 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 -0.00001 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00001 0.00000 0.00001 2.09547 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00001 2.09806 A60 2.08823 0.00000 0.00001 0.00000 0.00000 2.08823 A61 2.09525 0.00000 0.00000 0.00000 0.00001 2.09526 A62 2.09970 0.00000 -0.00001 0.00000 -0.00001 2.09969 A63 2.10625 0.00000 -0.00001 0.00000 -0.00001 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10148 0.00000 -0.00001 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 -0.00001 -0.00001 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00001 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14122 0.00000 -0.00003 -0.00001 -0.00004 3.14118 A85 3.14225 0.00000 -0.00001 0.00003 0.00002 3.14226 D1 0.00014 0.00000 -0.00002 0.00001 -0.00001 0.00013 D2 3.12788 0.00000 -0.00002 0.00002 0.00000 3.12787 D3 0.00812 0.00000 0.00001 -0.00001 0.00001 0.00813 D4 -3.11275 0.00000 0.00005 0.00000 0.00005 -3.11271 D5 1.25617 0.00000 0.00004 0.00013 0.00016 1.25633 D6 -0.85787 0.00000 0.00004 0.00013 0.00017 -0.85770 D7 -2.95846 0.00000 0.00003 0.00013 0.00016 -2.95830 D8 0.00531 0.00000 0.00000 -0.00001 -0.00001 0.00530 D9 3.08613 0.00000 -0.00001 0.00003 0.00003 3.08616 D10 -0.00646 0.00000 0.00001 0.00000 0.00001 -0.00646 D11 -3.14115 0.00000 0.00003 0.00002 0.00004 -3.14111 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-0.00003 0.00727 D86 3.13914 0.00000 -0.00001 -0.00001 -0.00002 3.13912 D87 -3.11571 0.00000 -0.00002 0.00001 0.00000 -3.11571 D88 0.01613 0.00000 -0.00001 0.00001 0.00000 0.01614 D89 3.13835 0.00000 0.00001 0.00000 0.00002 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00648 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13117 0.00000 -0.00001 0.00001 -0.00001 -3.13118 D93 3.14121 0.00000 0.00001 0.00000 0.00000 3.14122 D94 0.00260 0.00000 0.00001 0.00000 0.00000 0.00261 D95 -0.00432 0.00000 0.00002 0.00000 0.00002 -0.00430 D96 3.14026 0.00000 0.00003 0.00000 0.00002 3.14028 D97 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D98 -3.13539 0.00000 0.00002 0.00000 0.00002 -3.13537 D99 3.13859 0.00000 -0.00002 0.00000 -0.00002 3.13857 D100 0.00321 0.00000 0.00002 0.00000 0.00002 0.00323 D101 -3.10933 0.00000 0.00003 0.00001 0.00004 -3.10929 D102 0.02665 0.00000 0.00002 0.00002 0.00004 0.02669 D103 0.00161 0.00000 -0.00001 -0.00001 -0.00002 0.00159 D104 3.13759 0.00000 -0.00002 0.00000 -0.00002 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00001 -0.02268 D106 3.10822 0.00000 -0.00003 0.00000 -0.00003 3.10819 D107 -3.13285 0.00000 0.00005 0.00002 0.00007 -3.13279 D108 -0.00194 0.00000 0.00001 0.00002 0.00003 -0.00191 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D110 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13615 0.00000 0.00001 -0.00002 -0.00002 -3.13616 D113 -3.14060 0.00000 0.00002 0.00001 0.00003 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00031 D115 -0.00096 0.00000 0.00001 0.00003 0.00004 -0.00092 D116 3.13996 0.00000 -0.00001 0.00001 0.00000 3.13996 D117 0.00065 0.00000 -0.00002 -0.00001 -0.00003 0.00063 D118 3.14121 0.00000 -0.00002 -0.00002 -0.00003 3.14118 D119 -3.14026 0.00000 0.00001 0.00000 0.00001 -3.14024 D120 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D121 3.13191 0.00000 -0.00003 -0.00001 -0.00004 3.13187 D122 0.00082 0.00000 0.00001 -0.00001 -0.00001 0.00081 D123 -0.00867 0.00000 -0.00003 -0.00001 -0.00004 -0.00871 D124 -3.13976 0.00000 0.00001 -0.00001 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001126 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-2.371093D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992568 7.929283 6.676447 2 9 0 -2.010218 10.812042 2.836338 3 9 0 2.406648 9.473039 -0.004640 4 8 0 1.072762 8.393424 4.466337 5 7 0 1.119672 11.166067 5.085615 6 7 0 2.149003 10.902457 5.922048 7 7 0 2.709414 12.540072 4.466577 8 7 0 -0.511097 7.358958 6.486015 9 7 0 3.787746 4.282269 11.980702 10 6 0 3.073315 11.750925 5.512008 11 6 0 1.474209 12.137623 4.226523 12 6 0 -0.104103 10.395690 5.143564 13 6 0 -0.064843 9.168879 4.191201 14 6 0 -1.365203 8.318845 4.371065 15 6 0 -1.373239 7.103137 3.433112 16 6 0 -1.498681 7.859560 5.799551 17 6 0 -2.208916 7.238194 8.040457 18 6 0 -0.890680 7.009080 7.765405 19 6 0 2.996809 4.745321 11.270033 20 6 0 0.109851 6.431274 8.681849 21 6 0 -0.108030 6.401656 10.064621 22 6 0 0.832837 5.846591 10.917004 23 6 0 2.017082 5.317931 10.390752 24 6 0 2.250632 5.350167 9.011724 25 6 0 1.300393 5.904057 8.168129 26 6 0 0.060050 9.652958 2.749180 27 6 0 1.185057 9.327098 1.993808 28 6 0 1.309024 9.802161 0.698366 29 6 0 0.347655 10.602816 0.104270 30 6 0 -0.780355 10.934205 0.846542 31 6 0 -0.902607 10.458325 2.140678 32 1 0 4.042164 11.806861 5.987694 33 1 0 0.810132 12.515908 3.462735 34 1 0 0.910072 7.951528 5.318870 35 1 0 -2.220229 8.956009 4.134768 36 1 0 -2.757171 7.025097 8.945931 37 1 0 -1.010797 6.830018 10.485969 38 1 0 0.658667 5.829084 11.986655 39 1 0 3.169277 4.941071 8.607065 40 1 0 1.475219 5.925566 7.098972 41 1 0 1.959329 8.707881 2.426243 42 1 0 0.479464 10.957086 -0.910796 43 1 0 -1.564432 11.557449 0.433558 44 1 0 -0.944021 11.046225 4.897768 45 1 0 -0.211441 10.060708 6.175620 46 1 0 -0.493072 6.482657 3.614076 47 1 0 -2.269022 6.500639 3.600148 48 1 0 -1.365119 7.425116 2.389398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901199 0.000000 3 F 8.727637 5.419667 0.000000 4 O 4.650476 4.243981 4.788993 0.000000 5 N 5.469739 3.870503 5.516642 2.841347 0.000000 6 N 5.987039 5.179662 6.102069 3.093968 1.352270 7 N 7.658688 5.283814 5.430483 4.457950 2.190519 8 N 2.553279 5.243214 7.423690 2.767279 4.372026 9 N 9.349251 12.644118 13.133924 8.985456 10.101858 10 C 7.263319 5.820912 6.005548 4.045794 2.083408 11 C 6.607901 3.978820 5.086471 3.773287 1.344491 12 C 4.095867 3.021575 5.801652 2.419239 1.447227 13 C 4.035421 2.884463 4.879125 1.403985 2.488335 14 C 2.848660 2.997909 5.891164 2.440966 3.846019 15 C 3.718060 3.810231 5.632239 2.952171 5.045074 16 C 1.733640 4.214196 7.179383 2.945300 4.277671 17 C 1.718208 6.316227 9.540522 4.987816 5.936227 18 C 2.539791 6.325471 8.793012 4.081098 5.338851 19 C 8.192148 11.532677 12.240011 7.956186 9.110250 20 C 3.986311 7.606302 9.485922 4.748450 6.030830 21 C 4.704671 8.678588 10.823447 6.058234 6.999812 22 C 6.078952 9.901304 11.615090 6.939382 7.898367 23 C 6.761052 10.172196 11.201824 6.741594 7.946730 24 C 6.292576 9.280211 9.915505 5.595475 7.107609 25 C 4.975557 7.967211 8.986411 4.466769 6.101090 26 C 5.264310 2.374254 3.622488 2.358100 2.978460 27 C 6.429118 3.622803 2.346780 2.645328 3.597965 28 C 7.599265 4.075310 1.344365 4.029635 4.598265 29 C 7.842091 3.614905 2.351108 4.943159 5.072184 30 C 6.921794 2.342386 3.607839 4.795052 4.651193 31 C 5.597963 1.354940 4.065014 3.684370 3.641863 32 H 8.062100 6.895799 6.635489 4.773199 3.124952 33 H 6.769461 3.354088 4.881660 4.251007 2.133453 34 H 4.132084 4.782636 5.735372 0.973937 3.229799 35 H 2.847948 2.274838 6.229768 3.357116 4.116237 36 H 2.454287 7.226758 10.619330 6.050411 6.861457 37 H 4.432635 8.681717 11.345367 6.559072 7.245968 38 H 6.777954 10.755516 12.654051 7.956287 8.736148 39 H 7.115127 9.726087 9.761240 5.784440 7.439897 40 H 4.914726 7.361791 7.994587 3.630849 5.625200 41 H 6.572042 4.511427 2.587422 2.246523 3.717521 42 H 8.876309 4.501174 2.595679 5.986478 6.034109 43 H 7.360491 2.554939 4.506246 5.764473 5.385093 44 H 4.132260 2.332619 6.142923 3.360193 2.075688 45 H 3.539558 3.866640 6.737608 2.711210 2.044943 46 H 4.209314 4.652976 5.517777 2.613277 5.167272 47 H 3.468164 4.386181 6.609958 3.937060 5.954501 48 H 4.613195 3.476662 4.914430 3.345827 5.238176 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466607 6.426022 0.000000 9 N 9.122481 11.216782 7.624805 0.000000 10 C 1.319994 1.359449 5.752050 9.906324 0.000000 11 C 2.203585 1.321106 5.646449 11.277692 2.087856 12 C 2.437076 3.601744 3.345080 9.963276 3.473960 13 C 3.301854 4.374617 2.956540 9.969841 4.273117 14 C 4.629282 5.867741 2.474651 10.037600 5.725502 15 C 5.747680 6.877235 3.182601 10.375662 6.759851 16 C 4.751824 6.433667 1.302750 8.885379 6.010703 17 C 6.075026 8.066753 2.305095 7.760346 7.393224 18 C 5.272193 7.377995 1.379614 6.862354 6.578461 19 C 8.199393 10.350254 6.482541 1.159763 9.068583 20 C 5.636145 7.864074 2.463303 5.387723 6.865035 21 C 6.520147 8.772470 3.726300 4.831174 7.711156 22 C 7.227977 9.483260 4.871044 3.508567 8.312333 23 C 7.153576 9.366669 5.079808 2.595340 8.142554 24 C 6.354868 8.518426 4.247540 3.509695 7.341290 25 C 5.545180 7.728099 2.868404 4.832478 6.662139 26 C 3.999008 4.278318 4.421830 11.311985 4.595046 27 C 4.340740 4.331449 5.189455 11.487487 4.670994 28 C 5.403986 4.863811 6.540563 12.802514 5.484665 29 C 6.097637 5.325466 7.210183 13.886439 6.163684 30 C 5.860282 5.278442 6.682705 13.750830 6.106093 31 C 4.879379 4.773905 5.351758 12.528733 5.370720 32 H 2.099123 2.151190 6.384697 9.622908 1.080776 33 H 3.231721 2.148384 6.122091 12.215349 3.147493 34 H 3.256802 5.001877 1.932120 8.131695 4.376339 35 H 5.106194 6.103850 3.316634 10.931527 6.142471 36 H 6.946102 8.964547 3.347760 7.718087 8.253475 37 H 6.884654 9.092731 4.065600 5.634826 8.101579 38 H 8.046097 10.285645 5.828027 3.490531 9.100538 39 H 6.617280 8.666022 4.887759 3.492557 7.480823 40 H 5.158350 7.225263 2.525031 5.646193 6.245572 41 H 4.131924 4.405823 4.940076 10.687228 4.474710 42 H 7.034067 6.032798 8.284959 14.889212 6.972133 43 H 6.658990 5.957898 7.441040 14.659830 6.880173 44 H 3.261383 3.970527 4.038055 10.876979 4.124667 45 H 2.518836 4.195172 2.735981 9.114979 3.753243 46 H 5.642865 6.904705 3.002709 9.652334 6.638969 47 H 6.654785 7.874660 3.486437 10.575410 7.730542 48 H 6.076230 6.861433 4.185213 11.332371 6.939957 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344155 1.553577 0.000000 14 C 4.760905 2.549591 1.563920 0.000000 15 C 5.838109 3.921385 2.560057 1.535502 0.000000 16 C 5.441904 2.967680 2.521308 1.506430 2.487558 17 C 7.219135 4.774098 4.810548 3.917155 4.684466 18 C 6.664708 4.354524 4.256955 3.669087 4.360099 19 C 10.323540 8.892466 8.891087 8.910275 9.277605 20 C 7.367078 5.318067 5.262216 4.931691 5.495471 21 C 8.335957 6.337912 6.492799 6.137808 6.787469 22 C 9.206029 7.409775 7.555120 7.334354 7.902804 23 C 9.208726 7.603686 7.589377 7.528743 7.942921 24 C 8.340896 6.779731 6.571258 6.589616 6.879408 25 C 7.377250 5.594226 5.323428 5.230134 5.568346 26 C 3.218066 2.512304 1.526222 2.538053 3.003942 27 C 3.601066 3.567182 2.532947 3.629291 3.682727 28 C 4.234331 4.702020 3.806370 4.779166 4.685947 29 C 4.540674 5.063741 4.350786 5.133804 5.127419 30 C 4.237399 4.383116 3.849036 4.427687 4.660358 31 C 3.580510 3.107870 2.563038 3.125059 3.626178 32 H 3.131377 4.460436 5.201331 6.634710 7.614296 33 H 1.080495 2.855930 3.535371 4.813780 5.836615 34 H 4.362897 2.652021 1.924589 2.492015 3.080481 35 H 4.876470 2.751062 2.166607 1.092191 2.154727 36 H 8.143422 5.732161 5.869573 4.953864 5.684411 37 H 8.574765 6.486709 6.781533 6.303512 7.067442 38 H 10.034063 8.262179 8.511568 8.263908 8.883409 39 H 8.593763 7.243185 6.916194 7.065024 7.216562 40 H 6.844020 5.128342 4.620173 4.608390 4.789459 41 H 3.903777 3.806611 2.724861 3.871201 3.833405 42 H 5.364255 6.108272 5.433629 6.185561 6.095488 43 H 4.894541 5.066202 4.698289 5.102177 5.373526 44 H 2.736706 1.090446 2.190119 2.809522 4.228166 45 H 3.309679 1.090355 2.180543 2.760738 4.197422 46 H 6.018631 4.219296 2.780691 2.169154 1.091987 47 H 6.795566 4.715976 3.511019 2.171883 1.092397 48 H 5.800391 4.242629 2.824522 2.173880 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226558 1.365977 0.000000 19 C 7.735250 6.613936 5.702596 0.000000 20 C 3.596529 2.537555 1.474718 4.227962 0.000000 21 C 4.717014 3.034923 2.503578 3.719743 1.400145 22 C 5.972968 4.411728 3.775509 2.453609 2.420843 23 C 6.316613 5.202918 4.267027 1.435577 2.792385 24 C 5.538272 4.939187 3.764724 2.454094 2.420858 25 C 4.155595 3.756523 2.486778 3.720525 1.399734 26 C 3.866610 6.243148 5.749477 10.262279 6.751169 27 C 4.882602 7.241861 6.556922 10.503499 7.366938 28 C 6.138321 8.535580 7.910944 11.839780 8.748537 29 C 6.585638 8.991096 8.552274 12.884197 9.541131 30 C 5.873817 8.213020 7.955465 12.697181 9.080798 31 C 4.527276 6.847122 6.598104 11.453776 7.747847 32 H 6.805700 8.010154 7.107173 8.880384 7.184602 33 H 5.698500 7.610812 7.192418 11.230204 8.046883 34 H 2.457968 4.200473 3.180636 7.074643 3.776394 35 H 2.119984 4.266781 4.328943 9.790780 5.699079 36 H 3.489962 1.079758 2.208548 6.611135 2.939758 37 H 4.822914 2.753656 2.729095 4.584934 2.160947 38 H 6.859828 5.077509 4.648852 2.674883 3.403758 39 H 6.179769 5.875609 4.633390 2.675717 3.403878 40 H 3.777950 4.022715 2.686189 4.594123 2.150691 41 H 4.904761 7.145184 6.286105 9.746326 6.909133 42 H 7.650913 10.058950 9.630187 13.903080 10.613125 43 H 6.517100 8.771331 8.654339 13.588201 9.854705 44 H 3.357930 5.096818 4.952244 9.789652 6.060338 45 H 2.577493 3.928627 3.507309 8.031142 4.422353 46 H 2.771896 4.807058 4.203420 8.591350 5.103771 47 H 2.697677 4.501549 4.416752 9.467695 5.611376 48 H 3.440309 5.716766 5.412913 10.250532 6.538976 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399592 0.000000 24 C 2.788818 2.426246 1.399036 0.000000 25 C 2.414113 2.788947 2.407746 1.386147 0.000000 26 C 8.007177 9.044278 9.000891 7.907725 6.705051 27 C 8.681493 9.584436 9.342075 8.136497 7.060649 28 C 10.064701 10.967855 10.702897 9.477278 8.425713 29 C 10.819704 11.822533 11.684550 10.514485 9.381464 30 C 10.294124 11.397385 11.421914 10.345944 9.123460 31 C 8.937381 10.064976 10.149481 9.124005 7.869227 32 H 7.941139 8.373929 8.099018 7.351411 6.864015 33 H 9.044998 10.002321 10.063052 9.176827 8.130046 34 H 5.095172 5.981289 5.821107 4.711831 3.530263 35 H 6.793324 8.061539 8.386164 7.534945 6.162563 36 H 2.942463 4.261709 5.272135 5.280890 4.280832 37 H 1.084442 2.133520 3.385783 3.873018 3.401673 38 H 2.147063 1.083880 2.157192 3.407921 3.872800 39 H 3.872793 3.408040 2.156645 1.083982 2.147728 40 H 3.395352 3.872500 3.390966 2.142655 1.083569 41 H 8.242418 9.030447 8.656125 7.397815 6.423774 42 H 11.897767 12.889487 12.723573 11.533906 10.422758 43 H 11.020920 12.176348 12.284321 11.254777 9.999583 44 H 6.997662 8.150130 8.470794 7.718518 6.494193 45 H 5.340757 6.428843 6.725146 6.024491 4.851132 46 H 6.462534 7.449522 7.319891 6.159956 4.928559 47 H 6.816824 7.974064 8.116760 7.143949 5.827785 48 H 7.844539 8.946665 8.938746 7.825233 6.543111 26 27 28 29 30 26 C 0.000000 27 C 1.393705 0.000000 28 C 2.405834 1.385359 0.000000 29 C 2.824978 2.428796 1.385002 0.000000 30 C 2.442930 2.786011 2.380963 1.390393 0.000000 31 C 1.394848 2.378988 2.720685 2.393948 1.384266 32 H 5.566373 5.501220 6.282187 7.050802 7.102793 33 H 3.044383 3.530839 3.905772 3.892697 3.446143 34 H 3.196984 3.608858 4.993302 5.876879 5.635213 35 H 2.757764 4.039479 4.998045 5.054792 4.098649 36 H 7.296719 8.316995 9.605642 10.030703 9.208096 37 H 8.305034 9.119977 10.488678 11.129199 10.479313 38 H 10.015552 10.600481 11.984731 12.809228 12.338361 39 H 8.135354 8.179825 9.467748 10.597850 10.570854 40 H 5.900579 6.141443 7.484875 8.489636 8.322677 41 H 2.145861 1.081632 2.146137 3.402915 3.867537 42 H 3.907951 3.404620 2.147423 1.083162 2.162384 43 H 3.410006 3.868919 3.377560 2.162367 1.083405 44 H 2.750597 3.990157 4.925331 4.984241 4.056077 45 H 3.461280 4.469446 5.690252 6.121091 5.430076 46 H 3.332385 3.678618 4.771585 5.477342 5.249576 47 H 4.010715 4.743402 5.667698 5.991329 5.427244 48 H 2.669050 3.205842 3.957394 4.272374 3.877635 31 32 33 34 35 31 C 0.000000 32 H 6.408498 0.000000 33 H 2.985793 4.162235 0.000000 34 H 4.435172 5.012078 4.928366 0.000000 35 H 2.823026 7.125887 4.723092 3.494262 0.000000 36 H 7.844612 8.823117 8.540497 5.240469 5.211911 37 H 9.100560 8.398563 9.217968 5.625516 6.805902 38 H 10.991393 9.119726 10.834840 7.001951 8.928484 39 H 9.425205 7.400143 9.455572 4.997907 8.072666 40 H 7.126334 6.512586 7.556266 2.755480 5.623737 41 H 3.366939 5.160021 4.110479 3.168644 4.522093 42 H 3.386794 7.810513 4.654787 6.930191 6.062208 43 H 2.135497 7.895858 3.966499 6.556838 4.571271 44 H 2.819377 5.160286 2.701174 3.632099 2.565128 45 H 4.112976 4.601904 3.798863 2.537805 3.069310 46 H 4.259642 7.385769 6.174250 2.651927 3.061316 47 H 4.434007 8.584139 6.758959 3.894320 2.513372 48 H 3.078333 7.834931 5.639143 3.746387 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726985 2.457852 0.000000 39 H 6.291325 4.956956 4.302716 0.000000 40 H 4.746930 4.297680 4.956361 2.472531 0.000000 41 H 8.220916 8.792451 10.068797 7.338623 5.459857 42 H 11.094657 12.212281 13.880661 11.576580 9.511262 43 H 9.717271 11.122324 13.085503 11.532159 9.240418 44 H 5.987037 7.000632 8.946479 8.243241 6.076115 45 H 4.834284 5.445680 7.240984 6.599384 4.560351 46 H 5.817995 6.900116 8.476658 6.381162 4.040918 47 H 5.393583 7.007578 8.908190 7.554903 5.156726 48 H 6.714608 8.126140 9.937323 8.086446 5.700549 41 42 43 44 45 41 H 0.000000 42 H 4.287744 0.000000 43 H 4.950528 2.518975 0.000000 44 H 4.472776 5.981109 4.536015 0.000000 45 H 4.538746 7.176220 6.086222 1.772237 0.000000 46 H 3.518073 6.437453 6.084161 4.762076 4.409452 47 H 4.912120 6.911057 6.007917 4.909358 4.851885 48 H 3.563537 5.173835 4.576157 4.425119 4.755292 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774410 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729781 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5069438336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4644893230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000111 0.000081 -0.000070 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000383 0.000001965 0.000000255 2 9 0.000000511 0.000001250 0.000000465 3 9 -0.000000414 -0.000000668 -0.000001069 4 8 0.000000323 -0.000001912 -0.000000647 5 7 -0.000000061 -0.000000056 0.000000007 6 7 0.000003037 -0.000000795 -0.000001080 7 7 0.000001654 -0.000001575 -0.000000217 8 7 -0.000000772 0.000000961 -0.000000540 9 7 -0.000000094 -0.000002352 -0.000002789 10 6 0.000002149 -0.000001484 0.000000975 11 6 0.000000179 -0.000000436 -0.000000017 12 6 -0.000000888 0.000001367 -0.000000114 13 6 0.000000001 0.000001218 0.000000251 14 6 -0.000000831 0.000002200 0.000000774 15 6 -0.000002261 0.000000667 0.000000153 16 6 -0.000000311 0.000000114 -0.000000227 17 6 0.000000339 0.000000464 0.000000504 18 6 -0.000001177 0.000000721 0.000001416 19 6 -0.000001425 -0.000003099 -0.000000751 20 6 -0.000000771 0.000000178 -0.000000738 21 6 0.000000658 -0.000000534 0.000002086 22 6 0.000000202 -0.000000980 0.000000388 23 6 0.000001333 -0.000001781 -0.000002226 24 6 0.000000105 -0.000002128 -0.000000090 25 6 0.000000778 -0.000002050 -0.000001776 26 6 0.000001962 0.000000768 -0.000000070 27 6 -0.000002253 0.000000104 0.000001187 28 6 -0.000001480 0.000000340 0.000000384 29 6 -0.000000426 0.000000929 -0.000000248 30 6 -0.000000920 0.000001762 0.000001896 31 6 -0.000000178 0.000001750 0.000001160 32 1 0.000002161 -0.000001918 -0.000000646 33 1 0.000002280 -0.000000293 0.000000990 34 1 -0.000000011 -0.000000004 -0.000001394 35 1 -0.000000215 0.000001189 0.000001028 36 1 0.000000491 0.000000972 0.000000881 37 1 0.000000880 -0.000000526 0.000000026 38 1 0.000000466 -0.000001446 -0.000001133 39 1 -0.000001026 -0.000001828 -0.000001655 40 1 -0.000000885 -0.000000719 -0.000000663 41 1 -0.000000827 -0.000000493 -0.000000168 42 1 -0.000000903 0.000001190 0.000000149 43 1 -0.000000194 0.000002048 0.000001119 44 1 0.000001890 0.000000489 0.000000629 45 1 0.000001050 0.000000399 0.000000887 46 1 -0.000001391 0.000000605 0.000000045 47 1 -0.000001185 0.000002180 0.000000448 48 1 -0.000001932 0.000001246 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001966 RMS 0.000000497 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= -2.03D-09 DEPred=-2.37D-09 R= 8.58D-01 Trust test= 8.58D-01 RLast= 7.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00203 0.00224 0.00352 0.00442 0.00469 Eigenvalues --- 0.00760 0.00809 0.00906 0.01349 0.01377 Eigenvalues --- 0.01551 0.01590 0.01773 0.01851 0.01921 Eigenvalues --- 0.01971 0.02022 0.02094 0.02108 0.02162 Eigenvalues --- 0.02181 0.02186 0.02249 0.02296 0.02329 Eigenvalues --- 0.02371 0.02486 0.02531 0.02568 0.02782 Eigenvalues --- 0.03344 0.03447 0.03635 0.04268 0.04418 Eigenvalues --- 0.04644 0.04721 0.05014 0.05220 0.05345 Eigenvalues --- 0.05563 0.05616 0.06023 0.06304 0.07071 Eigenvalues --- 0.07809 0.07957 0.08125 0.08853 0.10803 Eigenvalues --- 0.11592 0.12526 0.12724 0.13309 0.13532 Eigenvalues --- 0.13852 0.14244 0.14290 0.14892 0.15255 Eigenvalues --- 0.15563 0.15817 0.15872 0.16123 0.16322 Eigenvalues --- 0.16577 0.16827 0.17576 0.18666 0.19607 Eigenvalues --- 0.20082 0.20826 0.21526 0.21613 0.21825 Eigenvalues --- 0.22296 0.22432 0.22765 0.22928 0.23704 Eigenvalues --- 0.24241 0.24857 0.25500 0.25979 0.26818 Eigenvalues --- 0.27190 0.28021 0.29070 0.29363 0.30038 Eigenvalues --- 0.31633 0.32076 0.32418 0.33401 0.34182 Eigenvalues --- 0.34473 0.34494 0.34995 0.35219 0.35280 Eigenvalues --- 0.35315 0.35419 0.35596 0.35634 0.35707 Eigenvalues --- 0.35964 0.36080 0.36584 0.36652 0.36992 Eigenvalues --- 0.37261 0.37304 0.38300 0.39419 0.39977 Eigenvalues --- 0.40513 0.41888 0.42672 0.42844 0.43571 Eigenvalues --- 0.44979 0.45162 0.46308 0.46971 0.47249 Eigenvalues --- 0.47471 0.48305 0.48683 0.49087 0.49734 Eigenvalues --- 0.50108 0.50797 0.51721 0.53057 0.57984 Eigenvalues --- 0.61270 0.64026 1.22513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-1.40760398D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.66550 0.11744 0.13414 0.00232 0.08060 Iteration 1 RMS(Cart)= 0.00004227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84048 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00001 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64511 0.00000 0.00000 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0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 -0.00001 1.93091 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91399 0.00000 0.00001 0.00001 0.00001 1.91401 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-3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.468206D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992576 7.929235 6.676422 2 9 0 -2.010208 10.812067 2.836351 3 9 0 2.406600 9.472988 -0.004681 4 8 0 1.072759 8.393403 4.466305 5 7 0 1.119691 11.166046 5.085617 6 7 0 2.149019 10.902415 5.922050 7 7 0 2.709445 12.540048 4.466608 8 7 0 -0.511088 7.358977 6.486020 9 7 0 3.787754 4.282296 11.980717 10 6 0 3.073337 11.750886 5.512031 11 6 0 1.474239 12.137610 4.226541 12 6 0 -0.104096 10.395685 5.143553 13 6 0 -0.064842 9.168873 4.191190 14 6 0 -1.365207 8.318846 4.371059 15 6 0 -1.373264 7.103142 3.433097 16 6 0 -1.498677 7.859550 5.799543 17 6 0 -2.208923 7.238160 8.040440 18 6 0 -0.890677 7.009086 7.765407 19 6 0 2.996807 4.745344 11.270057 20 6 0 0.109857 6.431293 8.681861 21 6 0 -0.108051 6.401629 10.064630 22 6 0 0.832815 5.846566 10.917015 23 6 0 2.017087 5.317957 10.390772 24 6 0 2.250668 5.350242 9.011752 25 6 0 1.300430 5.904128 8.168151 26 6 0 0.060048 9.652960 2.749173 27 6 0 1.185035 9.327078 1.993786 28 6 0 1.308996 9.802143 0.698343 29 6 0 0.347641 10.602829 0.104264 30 6 0 -0.780354 10.934239 0.846554 31 6 0 -0.902602 10.458348 2.140684 32 1 0 4.042184 11.806812 5.987723 33 1 0 0.810174 12.515905 3.462750 34 1 0 0.910086 7.951518 5.318846 35 1 0 -2.220233 8.956014 4.134777 36 1 0 -2.757183 7.025045 8.945907 37 1 0 -1.010843 6.829942 10.485971 38 1 0 0.658616 5.829015 11.986660 39 1 0 3.169335 4.941189 8.607099 40 1 0 1.475280 5.925676 7.098999 41 1 0 1.959298 8.707841 2.426209 42 1 0 0.479445 10.957104 -0.910801 43 1 0 -1.564423 11.557502 0.433582 44 1 0 -0.943998 11.046231 4.897739 45 1 0 -0.211453 10.060713 6.175611 46 1 0 -0.493084 6.482672 3.614026 47 1 0 -2.269034 6.500635 3.600164 48 1 0 -1.365190 7.425124 2.389382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901216 0.000000 3 F 8.727624 5.419667 0.000000 4 O 4.650486 4.243981 4.788983 0.000000 5 N 5.469767 3.870500 5.516676 2.841354 0.000000 6 N 5.987059 5.179660 6.102111 3.093973 1.352272 7 N 7.658715 5.283823 5.430562 4.457959 2.190519 8 N 2.553278 5.243212 7.423689 2.767284 4.371995 9 N 9.349256 12.644118 13.133950 8.985476 10.101830 10 C 7.263341 5.820917 6.005620 4.045806 2.083411 11 C 6.607933 3.978828 5.086526 3.773295 1.344490 12 C 4.095898 3.021560 5.801662 2.419253 1.447227 13 C 4.035432 2.884463 4.879123 1.403987 2.488336 14 C 2.848654 2.997917 5.891152 2.440965 3.846018 15 C 3.718031 3.810240 5.632217 2.952173 5.045080 16 C 1.733640 4.214205 7.179372 2.945302 4.277669 17 C 1.718209 6.316237 9.540519 4.987832 5.936239 18 C 2.539792 6.325473 8.793015 4.081113 5.338836 19 C 8.192153 11.532681 12.240045 7.956214 9.110229 20 C 3.986315 7.606303 9.485934 4.748469 6.030805 21 C 4.704681 8.678605 10.823481 6.058277 6.999828 22 C 6.078960 9.901319 11.615128 6.939424 7.898377 23 C 6.761057 10.172199 11.201851 6.741619 7.946706 24 C 6.292581 9.280203 9.915514 5.595479 7.107546 25 C 4.975562 7.967201 8.986410 4.466765 6.101021 26 C 5.264317 2.374255 3.622487 2.358095 2.978463 27 C 6.429112 3.622801 2.346781 2.645318 3.597984 28 C 7.599258 4.075308 1.344366 4.029627 4.598286 29 C 7.842092 3.614904 2.351111 4.943153 5.072193 30 C 6.921802 2.342383 3.607843 4.795047 4.651189 31 C 5.597975 1.354939 4.065015 3.684367 3.641858 32 H 8.062119 6.895805 6.635569 4.773212 3.124955 33 H 6.769501 3.354102 4.881701 4.251011 2.133452 34 H 4.132104 4.782639 5.735362 0.973936 3.229786 35 H 2.847937 2.274853 6.229764 3.357118 4.116240 36 H 2.454289 7.226769 10.619327 6.050429 6.861478 37 H 4.432649 8.681748 11.345413 6.559130 7.246019 38 H 6.777961 10.755538 12.654101 7.956340 8.736183 39 H 7.115130 9.726069 9.761236 5.784426 7.439806 40 H 4.914729 7.361767 7.994565 3.630810 5.625089 41 H 6.572031 4.511425 2.587423 2.246511 3.717547 42 H 8.876309 4.501172 2.595684 5.986472 6.034119 43 H 7.360502 2.554935 4.506250 5.764470 5.385084 44 H 4.132318 2.332586 6.142908 3.360199 2.075684 45 H 3.539585 3.866615 6.737628 2.711245 2.044943 46 H 4.209308 4.652967 5.517717 2.613262 5.167263 47 H 3.468108 4.386211 6.609943 3.937049 5.954501 48 H 4.613157 3.476666 4.914437 3.345859 5.238207 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466563 6.425990 0.000000 9 N 9.122438 11.216731 7.624809 0.000000 10 C 1.319993 1.359449 5.752010 9.906267 0.000000 11 C 2.203585 1.321106 5.646424 11.277657 2.087858 12 C 2.437080 3.601744 3.345064 9.963274 3.473964 13 C 3.301852 4.374625 2.956536 9.969848 4.273123 14 C 4.629275 5.867747 2.474657 10.037612 5.725503 15 C 5.747682 6.877253 3.182631 10.375698 6.759863 16 C 4.751812 6.433666 1.302749 8.885382 6.010696 17 C 6.075031 8.066761 2.305095 7.760351 7.393228 18 C 5.272166 7.377973 1.379617 6.862357 6.578433 19 C 8.199357 10.350213 6.482548 1.159762 9.068536 20 C 5.636104 7.864038 2.463308 5.387724 6.864991 21 C 6.520154 8.772475 3.726313 4.831176 7.711157 22 C 7.227979 9.483258 4.871056 3.508571 8.312328 23 C 7.153534 9.366626 5.079815 2.595338 8.142503 24 C 6.354779 8.518340 4.247545 3.509686 7.341190 25 C 5.545083 7.728012 2.868405 4.832472 6.662038 26 C 3.999011 4.278336 4.421830 11.311996 4.595061 27 C 4.340762 4.331495 5.189453 11.487505 4.671036 28 C 5.404012 4.863867 6.540563 12.802535 5.484714 29 C 6.097651 5.325502 7.210187 13.886456 6.163716 30 C 5.860281 5.278457 6.682708 13.750838 6.106105 31 C 4.879377 4.773917 5.351759 12.528739 5.370728 32 H 2.099124 2.151191 6.384655 9.622840 1.080776 33 H 3.231720 2.148381 6.122075 12.215321 3.147492 34 H 3.256778 5.001860 1.932132 8.131709 4.376319 35 H 5.106191 6.103863 3.316631 10.931529 6.142477 36 H 6.946116 8.964563 3.347760 7.718092 8.253487 37 H 6.884704 9.092776 4.065617 5.634829 8.101623 38 H 8.046129 10.285672 5.828039 3.490542 9.100564 39 H 6.617155 8.665900 4.887759 3.492547 7.480684 40 H 5.158204 7.225134 2.525026 5.646185 6.245425 41 H 4.131955 4.405878 4.940071 10.687250 4.474763 42 H 7.034083 6.032838 8.284964 14.889231 6.972168 43 H 6.658984 5.957905 7.441044 14.659835 6.880178 44 H 3.261387 3.970517 4.038055 10.876988 4.124666 45 H 2.518846 4.195168 2.735966 9.114989 3.753247 46 H 5.642855 6.904700 3.002763 9.652396 6.638965 47 H 6.654774 7.874674 3.486443 10.575414 7.730543 48 H 6.076262 6.861484 4.185249 11.332428 6.940005 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344162 1.553578 0.000000 14 C 4.760913 2.549589 1.563920 0.000000 15 C 5.838124 3.921388 2.560062 1.535504 0.000000 16 C 5.441908 2.967685 2.521311 1.506431 2.487559 17 C 7.219150 4.774120 4.810558 3.917155 4.684460 18 C 6.664695 4.354524 4.256960 3.669094 4.360120 19 C 10.323514 8.892469 8.891101 8.910290 9.277645 20 C 7.367052 5.318063 5.262223 4.931702 5.495503 21 C 8.335971 6.337941 6.492827 6.137827 6.787497 22 C 9.206036 7.409801 7.555147 7.334372 7.902835 23 C 9.208697 7.603686 7.589388 7.528758 7.942960 24 C 8.340830 6.779702 6.571251 6.589628 6.879458 25 C 7.377181 5.594191 5.323415 5.230143 5.568394 26 C 3.218080 2.512298 1.526221 2.538055 3.003949 27 C 3.601100 3.567186 2.532944 3.629282 3.682717 28 C 4.234370 4.702022 3.806368 4.779159 4.685936 29 C 4.540698 5.063734 4.350785 5.133805 5.127422 30 C 4.237405 4.383100 3.849034 4.427693 4.660371 31 C 3.580516 3.107855 2.563037 3.125066 3.626191 32 H 3.131379 4.460442 5.201338 6.634710 7.614309 33 H 1.080493 2.855928 3.535379 4.813794 5.836633 34 H 4.362884 2.652026 1.924590 2.492025 3.080500 35 H 4.876485 2.751058 2.166611 1.092191 2.154726 36 H 8.143444 5.732188 5.869586 4.953863 5.684400 37 H 8.574815 6.486767 6.781577 6.303536 7.067462 38 H 10.034095 8.262223 8.511604 8.263928 8.883433 39 H 8.593667 7.243136 6.916174 7.065032 7.216616 40 H 6.843913 5.128272 4.620136 4.608393 4.789517 41 H 3.903817 3.806621 2.724857 3.871186 3.833386 42 H 5.364279 6.108266 5.433629 6.185562 6.095490 43 H 4.894541 5.066182 4.698288 5.102186 5.373542 44 H 2.736692 1.090445 2.190114 2.809526 4.228167 45 H 3.309673 1.090355 2.180551 2.760735 4.197430 46 H 6.018625 4.219293 2.780680 2.169155 1.091987 47 H 6.795582 4.715975 3.511021 2.171883 1.092396 48 H 5.800434 4.242646 2.824549 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613939 5.702599 0.000000 20 C 3.596534 2.537557 1.474721 4.227963 0.000000 21 C 4.717027 3.034929 2.503585 3.719742 1.400148 22 C 5.972979 4.411733 3.775515 2.453608 2.420845 23 C 6.316619 5.202923 4.267031 1.435576 2.792386 24 C 5.538276 4.939194 3.764730 2.454092 2.420861 25 C 4.155596 3.756529 2.486782 3.720524 1.399737 26 C 3.866613 6.243157 5.749483 10.262297 6.751178 27 C 4.882595 7.241862 6.556926 10.503524 7.366948 28 C 6.138316 8.535581 7.910949 11.839808 8.748549 29 C 6.585641 8.991102 8.552282 12.884221 9.541143 30 C 5.873823 8.213027 7.955471 12.697196 9.080806 31 C 4.527284 6.847131 6.598110 11.453788 7.747853 32 H 6.805691 8.010154 7.107141 8.880326 7.184551 33 H 5.698511 7.610834 7.192413 11.230184 8.046866 34 H 2.457980 4.200497 3.180658 7.074664 3.776416 35 H 2.119981 4.266773 4.328939 9.790785 5.699079 36 H 3.489964 1.079758 2.208547 6.611136 2.939759 37 H 4.822934 2.753663 2.729103 4.584932 2.160950 38 H 6.859841 5.077512 4.648856 2.674884 3.403759 39 H 6.179768 5.875614 4.633394 2.675718 3.403881 40 H 3.777946 4.022720 2.686192 4.594122 2.150692 41 H 4.904749 7.145181 6.286108 9.746356 6.909144 42 H 7.650916 10.058955 9.630195 13.903107 10.613138 43 H 6.517109 8.771339 8.654344 13.588212 9.854711 44 H 3.357954 5.096863 4.952262 9.789666 6.060350 45 H 2.577497 3.928649 3.507310 8.031156 4.422354 46 H 2.771912 4.807079 4.203469 8.591418 5.103834 47 H 2.697659 4.501512 4.416745 9.467703 5.611379 48 H 3.440311 5.716756 5.412937 10.250592 6.539018 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407745 1.386147 0.000000 26 C 8.007205 9.044305 9.000905 7.907724 6.705044 27 C 8.681524 9.584469 9.342095 8.136501 7.060644 28 C 10.064732 10.967889 10.702920 9.477285 8.425712 29 C 10.819733 11.822564 11.684570 10.514491 9.381464 30 C 10.294148 11.397408 11.421926 10.345945 9.123457 31 C 8.937404 10.064998 10.149490 9.124003 7.869220 32 H 7.941135 8.373918 8.098956 7.351297 6.863903 33 H 9.045017 10.002333 10.063031 9.176773 8.129991 34 H 5.095216 5.981328 5.821128 4.711831 3.530257 35 H 6.793331 8.061546 8.386168 7.534947 6.162563 36 H 2.942463 4.261709 5.272138 5.280897 4.280839 37 H 1.084442 2.133518 3.385782 3.873020 3.401677 38 H 2.147060 1.083879 2.157194 3.407922 3.872800 39 H 3.872794 3.408042 2.156645 1.083982 2.147727 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242452 9.030484 8.656149 7.397820 6.423769 42 H 11.897797 12.889519 12.723595 11.533914 10.422761 43 H 11.020941 12.176367 12.284330 11.254776 9.999579 44 H 6.997707 8.150170 8.470807 7.718502 6.494172 45 H 5.340792 6.428876 6.725155 6.024473 4.851104 46 H 6.462593 7.449583 7.319959 6.160034 4.928637 47 H 6.816815 7.974057 8.116768 7.143976 5.827812 48 H 7.844576 8.946709 8.938803 7.825302 6.543174 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428798 1.385003 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720683 2.393948 1.384265 32 H 5.566390 5.501265 6.282241 7.050838 7.102808 33 H 3.044394 3.530863 3.905800 3.892714 3.446147 34 H 3.196982 3.608849 4.993294 5.876875 5.635212 35 H 2.757774 4.039478 4.998047 5.054801 4.098664 36 H 7.296728 8.316997 9.605643 10.030709 9.208104 37 H 8.305076 9.120021 10.488722 11.129241 10.479349 38 H 10.015589 10.600524 11.984775 12.809268 12.338392 39 H 8.135340 8.179816 9.467742 10.597845 10.570844 40 H 5.900553 6.141416 7.484854 8.489620 8.322660 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907952 3.404624 2.147425 1.083162 2.162386 43 H 3.410007 3.868920 3.377561 2.162369 1.083405 44 H 2.750572 3.990139 4.925308 4.984208 4.056035 45 H 3.461279 4.469459 5.690262 6.121089 5.430059 46 H 3.332364 3.678574 4.771538 5.477311 5.249560 47 H 4.010731 4.743398 5.667699 5.991352 5.427282 48 H 2.669084 3.205866 3.957411 4.272396 3.877659 31 32 33 34 35 31 C 0.000000 32 H 6.408508 0.000000 33 H 2.985801 4.162234 0.000000 34 H 4.435171 5.012058 4.928357 0.000000 35 H 2.823042 7.125892 4.723115 3.494271 0.000000 36 H 7.844622 8.823126 8.540527 5.240495 5.211902 37 H 9.100597 8.398604 9.218021 5.625574 6.805914 38 H 10.991423 9.119750 10.834875 7.002000 8.928492 39 H 9.425191 7.399984 9.455490 4.997889 8.072665 40 H 7.126312 6.512426 7.556176 2.755436 5.623733 41 H 3.366938 5.160079 4.110506 3.168630 4.522087 42 H 3.386794 7.810553 4.654803 6.930187 6.062218 43 H 2.135496 7.895865 3.966498 6.556838 4.571288 44 H 2.819338 5.160287 2.701158 3.632107 2.565131 45 H 4.112959 4.601912 3.798856 2.537833 3.069293 46 H 4.259629 7.385767 6.174242 2.651944 3.061315 47 H 4.434040 8.584138 6.758985 3.894321 2.513380 48 H 3.078357 7.834982 5.639183 3.746429 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726981 2.457848 0.000000 39 H 6.291332 4.956958 4.302718 0.000000 40 H 4.746938 4.297683 4.956361 2.472529 0.000000 41 H 8.220915 8.792497 10.068845 7.338614 5.459824 42 H 11.094663 12.212323 13.880703 11.576578 9.511249 43 H 9.717280 11.122356 13.085530 11.532148 9.240403 44 H 5.987090 7.000708 8.946537 8.243203 6.076062 45 H 4.834311 5.445743 7.241035 6.599347 4.560290 46 H 5.818012 6.900167 8.476714 6.381243 4.041007 47 H 5.393539 7.007555 8.908172 7.554940 5.156774 48 H 6.714590 8.126165 9.937359 8.086523 5.700624 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472767 5.981075 4.535970 0.000000 45 H 4.538770 7.176217 6.086198 1.772237 0.000000 46 H 3.518019 6.437422 6.084151 4.762070 4.409468 47 H 4.912099 6.911082 6.007964 4.909365 4.851878 48 H 3.563557 5.173854 4.576177 4.425118 4.755310 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5051539574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4626995403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000006 -0.000020 0.000018 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000001410 0.000001150 2 9 0.000000263 0.000001726 0.000001358 3 9 -0.000001546 -0.000000009 -0.000000318 4 8 -0.000000479 0.000000190 -0.000000280 5 7 0.000001834 -0.000000550 0.000000317 6 7 0.000000856 -0.000000931 0.000000031 7 7 0.000002135 -0.000000794 -0.000000414 8 7 0.000000029 0.000000011 0.000000198 9 7 0.000000371 -0.000003344 -0.000001385 10 6 0.000001519 -0.000001760 -0.000000580 11 6 0.000001772 -0.000000494 0.000000602 12 6 0.000001639 0.000000129 0.000000941 13 6 -0.000000001 0.000000205 0.000000260 14 6 -0.000000701 0.000000749 0.000000192 15 6 -0.000001426 0.000001824 0.000000384 16 6 -0.000000436 0.000001292 0.000000455 17 6 0.000000237 0.000001084 0.000000708 18 6 0.000000094 -0.000000065 0.000000288 19 6 -0.000000670 -0.000002009 -0.000002144 20 6 0.000000232 -0.000000450 -0.000000238 21 6 0.000000140 -0.000000444 -0.000001217 22 6 0.000000838 -0.000001652 -0.000000699 23 6 -0.000000201 -0.000001722 -0.000000607 24 6 -0.000000627 -0.000001553 -0.000001314 25 6 -0.000001089 -0.000000717 -0.000000536 26 6 -0.000000828 0.000000549 0.000000209 27 6 -0.000000280 0.000000186 -0.000000689 28 6 -0.000000727 0.000000339 -0.000000298 29 6 -0.000000662 0.000000765 0.000000595 30 6 -0.000000033 0.000001340 0.000000505 31 6 -0.000000150 0.000001289 0.000000782 32 1 0.000001821 -0.000002115 -0.000000678 33 1 0.000001217 0.000000324 0.000000326 34 1 -0.000000598 -0.000000268 -0.000000194 35 1 -0.000000031 0.000001705 0.000000834 36 1 0.000000315 0.000001107 0.000000787 37 1 0.000000825 -0.000000095 0.000000045 38 1 0.000000857 -0.000001298 -0.000000510 39 1 -0.000000933 -0.000002150 -0.000001477 40 1 -0.000000905 -0.000000985 -0.000000816 41 1 -0.000000936 -0.000000355 -0.000000507 42 1 -0.000000789 0.000000992 0.000000426 43 1 0.000000019 0.000001854 0.000001212 44 1 0.000000993 0.000000832 0.000000854 45 1 0.000000875 -0.000000027 0.000000334 46 1 -0.000001619 0.000000594 -0.000000078 47 1 -0.000001755 0.000001708 0.000000603 48 1 -0.000001485 0.000001582 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000781 RMS 0.000000171 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= -3.40D-10 DEPred=-2.47D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00003 0.00159 0.00205 0.00232 0.00375 Eigenvalues --- 0.00565 0.00734 0.00865 0.01070 0.01209 Eigenvalues --- 0.01429 0.01485 0.01700 0.01758 0.01832 Eigenvalues --- 0.01925 0.01995 0.02045 0.02066 0.02119 Eigenvalues --- 0.02137 0.02185 0.02221 0.02258 0.02305 Eigenvalues --- 0.02365 0.02389 0.02453 0.02530 0.02731 Eigenvalues --- 0.02918 0.03240 0.03585 0.03687 0.04052 Eigenvalues --- 0.04484 0.04808 0.04899 0.05025 0.05178 Eigenvalues --- 0.05394 0.05481 0.05618 0.06174 0.06400 Eigenvalues --- 0.06913 0.07588 0.08232 0.08831 0.10013 Eigenvalues --- 0.10918 0.11726 0.11957 0.12358 0.13086 Eigenvalues --- 0.13441 0.14163 0.14228 0.14570 0.15198 Eigenvalues --- 0.15299 0.15689 0.15763 0.15826 0.16073 Eigenvalues --- 0.16638 0.16866 0.17344 0.18232 0.18676 Eigenvalues --- 0.19672 0.20000 0.20939 0.21108 0.21541 Eigenvalues --- 0.21835 0.22090 0.22147 0.22800 0.22865 Eigenvalues --- 0.23332 0.24171 0.24703 0.25465 0.25993 Eigenvalues --- 0.26559 0.27265 0.28290 0.28898 0.29547 Eigenvalues --- 0.30254 0.30781 0.31864 0.32691 0.33620 Eigenvalues --- 0.34064 0.34206 0.34445 0.34908 0.35008 Eigenvalues --- 0.35245 0.35346 0.35385 0.35532 0.35603 Eigenvalues --- 0.35934 0.36014 0.36103 0.36170 0.36548 Eigenvalues --- 0.36746 0.37328 0.37724 0.38321 0.38608 Eigenvalues --- 0.39493 0.40048 0.40824 0.42707 0.43032 Eigenvalues --- 0.43978 0.44477 0.44703 0.46591 0.46766 Eigenvalues --- 0.47171 0.47843 0.48697 0.48905 0.49318 Eigenvalues --- 0.49415 0.50544 0.51457 0.52996 0.57219 Eigenvalues --- 0.60319 0.62753 1.15748 Eigenvalue 1 is 2.52D-05 Eigenvector: D19 D17 D18 D75 D13 1 -0.29355 -0.28666 -0.28515 0.27877 0.25381 D73 D76 D63 D74 D65 1 0.24724 0.23721 0.23484 0.20567 0.18139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-1.42904410D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.73282 0.24702 0.03457 -0.01593 0.00152 Iteration 1 RMS(Cart)= 0.00013248 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 3.27611 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00001 0.00001 2.46185 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00001 0.00001 2.19164 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00002 0.00002 2.93585 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00001 -0.00001 2.58131 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00001 0.00000 2.78682 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00001 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 -0.00001 -0.00001 2.63371 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63587 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61729 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78562 0.00000 0.00000 0.00001 0.00001 1.78563 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95793 A9 2.00928 0.00000 0.00000 -0.00001 -0.00001 2.00927 A10 2.12265 0.00000 0.00000 0.00002 0.00001 2.12267 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15122 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00001 0.00001 1.95459 A16 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90151 A17 1.85947 0.00000 0.00000 -0.00002 -0.00002 1.85945 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A21 1.91401 0.00000 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D86 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D87 -3.11572 0.00000 0.00000 -0.00001 -0.00001 -3.11573 D88 0.01614 0.00000 0.00000 -0.00002 -0.00002 0.01612 D89 3.13837 0.00000 0.00000 0.00003 0.00002 3.13840 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D91 0.00649 0.00000 0.00000 0.00003 0.00003 0.00652 D92 -3.13119 0.00000 0.00000 -0.00001 -0.00001 -3.13119 D93 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D94 0.00260 0.00000 0.00000 -0.00002 -0.00002 0.00258 D95 -0.00430 0.00000 0.00000 0.00003 0.00003 -0.00427 D96 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D97 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D98 -3.13537 0.00000 0.00000 -0.00002 -0.00002 -3.13540 D99 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13857 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.10930 0.00000 0.00000 -0.00001 -0.00001 -3.10931 D102 0.02669 0.00000 0.00000 0.00002 0.00002 0.02671 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13758 0.00000 0.00000 0.00003 0.00003 3.13761 D105 -0.02269 0.00000 0.00000 -0.00003 -0.00002 -0.02272 D106 3.10818 0.00000 0.00000 0.00001 0.00001 3.10819 D107 -3.13281 0.00000 0.00000 -0.00004 -0.00004 -3.13284 D108 -0.00193 0.00000 0.00000 -0.00001 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00002 0.00001 3.13945 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 -0.00002 -0.00002 0.00348 D112 -3.13616 0.00000 0.00000 -0.00003 -0.00004 -3.13619 D113 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D114 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00091 D116 3.13995 0.00000 0.00000 0.00003 0.00003 3.13998 D117 0.00062 0.00000 0.00000 -0.00002 -0.00001 0.00061 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 -0.00003 -0.00003 -3.14028 D120 0.00031 0.00000 0.00000 -0.00001 -0.00002 0.00030 D121 3.13189 0.00000 0.00000 0.00005 0.00004 3.13193 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00084 D123 -0.00869 0.00000 0.00000 0.00003 0.00003 -0.00867 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000746 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-4.971488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992535 7.929360 6.676438 2 9 0 -2.010246 10.811976 2.836302 3 9 0 2.406624 9.472974 -0.004673 4 8 0 1.072780 8.393426 4.466314 5 7 0 1.119661 11.166064 5.085660 6 7 0 2.148973 10.902442 5.922122 7 7 0 2.709368 12.540193 4.466810 8 7 0 -0.511092 7.358935 6.485993 9 7 0 3.787801 4.282226 11.980623 10 6 0 3.073272 11.750973 5.512189 11 6 0 1.474192 12.137717 4.226676 12 6 0 -0.104124 10.395687 5.143543 13 6 0 -0.064828 9.168867 4.191177 14 6 0 -1.365185 8.318809 4.371012 15 6 0 -1.373223 7.103107 3.433044 16 6 0 -1.498667 7.859535 5.799508 17 6 0 -2.208897 7.238258 8.040451 18 6 0 -0.890673 7.009110 7.765398 19 6 0 2.996827 4.745297 11.269998 20 6 0 0.109849 6.431287 8.681851 21 6 0 -0.107947 6.401807 10.064639 22 6 0 0.832932 5.846744 10.917017 23 6 0 2.017100 5.317937 10.390744 24 6 0 2.250564 5.350012 9.011697 25 6 0 1.300321 5.903915 8.168107 26 6 0 0.060062 9.652946 2.749170 27 6 0 1.185057 9.327080 1.993796 28 6 0 1.309016 9.802125 0.698348 29 6 0 0.347639 10.602780 0.104249 30 6 0 -0.780360 10.934182 0.846529 31 6 0 -0.902600 10.458300 2.140666 32 1 0 4.042096 11.806935 5.987926 33 1 0 0.810143 12.516020 3.462875 34 1 0 0.910109 7.951532 5.318857 35 1 0 -2.220213 8.955973 4.134712 36 1 0 -2.757155 7.025181 8.945922 37 1 0 -1.010658 6.830261 10.486013 38 1 0 0.658816 5.829353 11.986677 39 1 0 3.169147 4.940794 8.607014 40 1 0 1.475094 5.925316 7.098939 41 1 0 1.959320 8.707841 2.426221 42 1 0 0.479429 10.957021 -0.910830 43 1 0 -1.564442 11.557418 0.433543 44 1 0 -0.944015 11.046234 4.897693 45 1 0 -0.211504 10.060724 6.175602 46 1 0 -0.493061 6.482622 3.613988 47 1 0 -2.269007 6.500609 3.600073 48 1 0 -1.365121 7.425103 2.389334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901124 0.000000 3 F 8.727595 5.419668 0.000000 4 O 4.650462 4.243981 4.788976 0.000000 5 N 5.469642 3.870570 5.516731 2.841357 0.000000 6 N 5.986929 5.179727 6.102185 3.093983 1.352275 7 N 7.658586 5.283943 5.430806 4.458038 2.190519 8 N 2.553275 5.243205 7.423677 2.767295 4.372015 9 N 9.349273 12.644112 13.133881 8.985440 10.101816 10 C 7.263210 5.821018 6.005786 4.045856 2.083421 11 C 6.607817 3.978949 5.086708 3.773364 1.344491 12 C 4.095786 3.021582 5.801671 2.419255 1.447232 13 C 4.035390 2.884466 4.879110 1.403981 2.488355 14 C 2.848671 2.997886 5.891117 2.440968 3.846043 15 C 3.718128 3.810197 5.632176 2.952203 5.045119 16 C 1.733645 4.214167 7.179345 2.945298 4.277657 17 C 1.718209 6.316177 9.540494 4.987812 5.936139 18 C 2.539787 6.325442 8.792997 4.081107 5.338792 19 C 8.192161 11.532675 12.239995 7.956187 9.110216 20 C 3.986312 7.606292 9.485923 4.748470 6.030789 21 C 4.704697 8.678548 10.823409 6.058209 6.999671 22 C 6.078980 9.901270 11.615049 6.939358 7.898234 23 C 6.761068 10.172196 11.201820 6.741605 7.946691 24 C 6.292579 9.280251 9.915549 5.595538 7.107683 25 C 4.975552 7.967249 8.986458 4.466845 6.101174 26 C 5.264270 2.374261 3.622484 2.358087 2.978500 27 C 6.429078 3.622802 2.346782 2.645310 3.598022 28 C 7.599221 4.075309 1.344366 4.029617 4.598336 29 C 7.842041 3.614899 2.351115 4.943146 5.072254 30 C 6.921742 2.342381 3.607844 4.795041 4.651245 31 C 5.597910 1.354945 4.065010 3.684355 3.641904 32 H 8.061990 6.895906 6.635766 4.773278 3.124968 33 H 6.769401 3.354244 4.881881 4.251076 2.133452 34 H 4.132087 4.782645 5.735357 0.973941 3.229785 35 H 2.847945 2.274797 6.229721 3.357116 4.116257 36 H 2.454282 7.226697 10.619296 6.050403 6.861358 37 H 4.432687 8.681665 11.345318 6.559037 7.245775 38 H 6.777981 10.755454 12.653983 7.956236 8.735954 39 H 7.115123 9.726150 9.761314 5.784532 7.440047 40 H 4.914713 7.361869 7.994682 3.630996 5.625394 41 H 6.572005 4.511430 2.587423 2.246506 3.717593 42 H 8.876255 4.501168 2.595688 5.986466 6.034193 43 H 7.360435 2.554932 4.506251 5.764463 5.385143 44 H 4.132224 2.332607 6.142892 3.360200 2.075681 45 H 3.539447 3.866624 6.737644 2.711260 2.044933 46 H 4.209397 4.652951 5.517707 2.613329 5.167332 47 H 3.468262 4.386136 6.609892 3.937089 5.954537 48 H 4.613243 3.476618 4.914377 3.345872 5.238235 6 7 8 9 10 6 N 0.000000 7 N 2.261460 0.000000 8 N 4.466580 6.426033 0.000000 9 N 9.122415 11.216702 7.624800 0.000000 10 C 1.319992 1.359453 5.752040 9.906228 0.000000 11 C 2.203581 1.321103 5.646470 11.277642 2.087864 12 C 2.437095 3.601751 3.345095 9.963290 3.473981 13 C 3.301874 4.374698 2.956549 9.969828 4.273175 14 C 4.629299 5.867815 2.474667 10.037600 5.725552 15 C 5.747723 6.877363 3.182643 10.375675 6.759943 16 C 4.751799 6.433677 1.302753 8.885384 6.010696 17 C 6.074916 8.066645 2.305091 7.760377 7.393106 18 C 5.272111 7.377931 1.379615 6.862370 6.578380 19 C 8.199334 10.350189 6.482538 1.159768 9.068501 20 C 5.636077 7.864019 2.463308 5.387735 6.864961 21 C 6.519958 8.772271 3.726302 4.831197 7.710936 22 C 7.227796 9.483061 4.871047 3.508592 8.312113 23 C 7.153508 9.366601 5.079814 2.595340 8.142466 24 C 6.354942 8.518521 4.247552 3.509670 7.341370 25 C 5.545263 7.728208 2.868416 4.832463 6.662233 26 C 3.999052 4.278470 4.421827 11.311958 4.595153 27 C 4.340812 4.331677 5.189446 11.487451 4.671157 28 C 5.404076 4.864084 6.540551 12.802475 5.484859 29 C 6.097724 5.325718 7.210174 13.886409 6.163865 30 C 5.860345 5.278628 6.682698 13.750805 6.106227 31 C 4.879423 4.774049 5.351748 12.528707 5.370823 32 H 2.099131 2.151191 6.384692 9.622802 1.080776 33 H 3.231717 2.148378 6.122126 12.215311 3.147498 34 H 3.256776 5.001913 1.932146 8.131668 4.376347 35 H 5.106209 6.103909 3.316647 10.931535 6.142513 36 H 6.945979 8.964412 3.347751 7.718138 8.253334 37 H 6.884405 9.092454 4.065614 5.634851 8.101285 38 H 8.045846 10.285356 5.828021 3.490585 9.100230 39 H 6.617450 8.666230 4.887770 3.492518 7.481021 40 H 5.158566 7.225520 2.525055 5.646166 6.245817 41 H 4.132017 4.406075 4.940064 10.687188 4.474901 42 H 7.034172 6.033082 8.284947 14.889183 6.972342 43 H 6.659050 5.958066 7.441032 14.659808 6.880299 44 H 3.261397 3.970489 4.038105 10.877030 4.124665 45 H 2.518848 4.195144 2.736011 9.115028 3.753241 46 H 5.642928 6.904856 3.002776 9.652362 6.639084 47 H 6.654817 7.874772 3.486477 10.575431 7.730618 48 H 6.076293 6.861597 4.185255 11.332391 6.940080 11 12 13 14 15 11 C 0.000000 12 C 2.523171 0.000000 13 C 3.344236 1.553587 0.000000 14 C 4.760982 2.549609 1.563927 0.000000 15 C 5.838229 3.921416 2.560083 1.535506 0.000000 16 C 5.441923 2.967677 2.521303 1.506436 2.487583 17 C 7.219053 4.774045 4.810529 3.917170 4.684530 18 C 6.664664 4.354503 4.256950 3.669104 4.360159 19 C 10.323501 8.892483 8.891086 8.910282 9.277632 20 C 7.367045 5.318070 5.262224 4.931712 5.495527 21 C 8.335805 6.337845 6.492768 6.137828 6.787548 22 C 9.205880 7.409721 7.555091 7.334371 7.902875 23 C 9.208685 7.603700 7.589382 7.528762 7.942967 24 C 8.340990 6.779824 6.571309 6.589639 6.879429 25 C 7.377357 5.594325 5.323487 5.230159 5.568368 26 C 3.218209 2.512299 1.526210 2.538036 3.003942 27 C 3.601254 3.567186 2.532929 3.629257 3.682701 28 C 4.234544 4.702025 3.806353 4.779126 4.685901 29 C 4.540875 5.063740 4.350772 5.133767 5.127372 30 C 4.237557 4.383104 3.849025 4.427661 4.660330 31 C 3.580645 3.107854 2.563025 3.125037 3.626161 32 H 3.131382 4.460464 5.201398 6.634766 7.614401 33 H 1.080494 2.855930 3.535453 4.813870 5.836745 34 H 4.362934 2.652037 1.924596 2.492040 3.080539 35 H 4.876534 2.751064 2.166610 1.092195 2.154725 36 H 8.143317 5.732100 5.869550 4.953872 5.684467 37 H 8.574547 6.486606 6.781491 6.303546 7.067550 38 H 10.033839 8.262081 8.511512 8.263917 8.883483 39 H 8.593947 7.243327 6.916271 7.065044 7.216557 40 H 6.844255 5.128521 4.620288 4.608424 4.789456 41 H 3.903976 3.806634 2.724847 3.871162 3.833368 42 H 5.364472 6.108278 5.433617 6.185518 6.095426 43 H 4.894681 5.066187 4.698280 5.102153 5.373495 44 H 2.736663 1.090445 2.190123 2.809560 4.228198 45 H 3.309650 1.090357 2.180565 2.760759 4.197465 46 H 6.018768 4.219348 2.780727 2.169163 1.091984 47 H 6.795671 4.716000 3.511041 2.171887 1.092397 48 H 5.800539 4.242659 2.824555 2.173881 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431510 0.000000 18 C 2.226568 1.365971 0.000000 19 C 7.735257 6.613954 5.702607 0.000000 20 C 3.596542 2.537553 1.474723 4.227968 0.000000 21 C 4.717035 3.034959 2.503595 3.719749 1.400146 22 C 5.972988 4.411765 3.775528 2.453614 2.420849 23 C 6.316628 5.202937 4.267042 1.435573 2.792395 24 C 5.538284 4.939188 3.764736 2.454081 2.420871 25 C 4.155604 3.756512 2.486782 3.720518 1.399743 26 C 3.866590 6.243121 5.749462 10.262267 6.751168 27 C 4.882572 7.241833 6.556908 10.503484 7.366937 28 C 6.138287 8.535550 7.910927 11.839763 8.748535 29 C 6.585606 8.991062 8.552256 12.884186 9.541129 30 C 5.873791 8.212983 7.955445 12.697171 9.080793 31 C 4.527251 6.847083 6.598081 11.453761 7.747837 32 H 6.805698 8.010030 7.107091 8.880293 7.184524 33 H 5.698535 7.610754 7.192395 11.230178 8.046868 34 H 2.457984 4.200480 3.180650 7.074631 3.776411 35 H 2.119988 4.266787 4.328953 9.790792 5.699096 36 H 3.489966 1.079753 2.208540 6.611165 2.939754 37 H 4.822954 2.753726 2.729126 4.584936 2.160952 38 H 6.859842 5.077548 4.648864 2.674902 3.403758 39 H 6.179775 5.875601 4.633398 2.675705 3.403891 40 H 3.777959 4.022692 2.686192 4.594110 2.150700 41 H 4.904728 7.145158 6.286093 9.746310 6.909135 42 H 7.650877 10.058913 9.630167 13.903071 10.613123 43 H 6.517073 8.771290 8.654316 13.588191 9.854697 44 H 3.357969 5.096816 4.952267 9.789705 6.060381 45 H 2.577492 3.928556 3.507288 8.031190 4.422370 46 H 2.771936 4.807146 4.203509 8.591397 5.103858 47 H 2.697706 4.501633 4.416821 9.467728 5.611437 48 H 3.440327 5.716817 5.412968 10.250568 6.539034 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407684 1.399590 0.000000 24 C 2.788823 2.426245 1.399038 0.000000 25 C 2.414115 2.788948 2.407750 1.386150 0.000000 26 C 8.007136 9.044238 9.000887 7.907768 6.705100 27 C 8.681451 9.584394 9.342070 8.136542 7.060699 28 C 10.064659 10.967812 10.702891 9.477320 8.425759 29 C 10.819663 11.822493 11.684547 10.514529 9.381511 30 C 10.294082 11.397345 11.421910 10.345986 9.123504 31 C 8.937335 10.064933 10.149472 9.124041 7.869265 32 H 7.940898 8.373683 8.098920 7.351506 6.864122 33 H 9.044876 10.002200 10.063027 9.176923 8.130155 34 H 5.095148 5.981261 5.821107 4.711878 3.530329 35 H 6.793340 8.061555 8.386183 7.534971 6.162589 36 H 2.942520 4.261767 5.272163 5.280886 4.280811 37 H 1.084443 2.133517 3.385781 3.873023 3.401680 38 H 2.147058 1.083878 2.157193 3.407923 3.872799 39 H 3.872799 3.408043 2.156651 1.083984 2.147731 40 H 3.395355 3.872501 3.390968 2.142655 1.083570 41 H 8.242379 9.030407 8.656120 7.397860 6.423826 42 H 11.897727 12.889448 12.723572 11.533950 10.422804 43 H 11.020877 12.176307 12.284316 11.254816 9.999623 44 H 6.997646 8.150123 8.470844 7.718634 6.494313 45 H 5.340693 6.428802 6.725186 6.024618 4.851263 46 H 6.462642 7.449619 7.319960 6.159995 4.928602 47 H 6.816931 7.974160 8.116812 7.143953 5.827785 48 H 7.844612 8.946733 8.938799 7.825271 6.543150 26 27 28 29 30 26 C 0.000000 27 C 1.393698 0.000000 28 C 2.405829 1.385359 0.000000 29 C 2.824976 2.428799 1.385008 0.000000 30 C 2.442932 2.786012 2.380967 1.390392 0.000000 31 C 1.394844 2.378979 2.720679 2.393943 1.384267 32 H 5.566490 5.501402 6.282406 7.051003 7.102939 33 H 3.044534 3.531018 3.905983 3.892911 3.446327 34 H 3.196981 3.608845 4.993288 5.876872 5.635211 35 H 2.757744 4.039444 4.998003 5.054747 4.098614 36 H 7.296684 8.316961 9.605605 10.030660 9.208049 37 H 8.304982 9.119924 10.488624 11.129146 10.479258 38 H 10.015484 10.600411 11.984659 12.809158 12.338290 39 H 8.135424 8.179900 9.467820 10.597924 10.570923 40 H 5.900681 6.141548 7.484971 8.489730 8.322766 41 H 2.145857 1.081634 2.146135 3.402920 3.867540 42 H 3.907951 3.404625 2.147430 1.083163 2.162383 43 H 3.410008 3.868920 3.377564 2.162365 1.083405 44 H 2.750558 3.990120 4.925287 4.984187 4.056016 45 H 3.461281 4.469465 5.690270 6.121094 5.430059 46 H 3.332389 3.678593 4.771535 5.477294 5.249549 47 H 4.010714 4.743377 5.667651 5.991280 5.427213 48 H 2.669066 3.205835 3.957358 4.272329 3.877606 31 32 33 34 35 31 C 0.000000 32 H 6.408608 0.000000 33 H 2.985957 4.162236 0.000000 34 H 4.435166 5.012099 4.928409 0.000000 35 H 2.822997 7.125932 4.723172 3.494284 0.000000 36 H 7.844565 8.822966 8.540418 5.240472 5.211910 37 H 9.100503 8.398238 9.217789 5.625485 6.805931 38 H 10.991320 9.119380 10.834649 7.001901 8.928489 39 H 9.425267 7.400375 9.455745 4.997976 8.072691 40 H 7.126419 6.512856 7.556487 2.755622 5.623773 41 H 3.366933 5.160240 4.110655 3.168626 4.522058 42 H 3.386791 7.810748 4.655012 6.930184 6.062158 43 H 2.135501 7.895993 3.966664 6.556837 4.571237 44 H 2.819323 5.160289 2.701119 3.632126 2.565154 45 H 4.112954 4.601912 3.798833 2.537857 3.069303 46 H 4.259627 7.385902 6.174388 2.652011 3.061319 47 H 4.433988 8.584227 6.759079 3.894377 2.513370 48 H 3.078318 7.835069 5.639299 3.746452 2.474083 36 37 38 39 40 36 H 0.000000 37 H 2.336691 0.000000 38 H 4.727055 2.457835 0.000000 39 H 6.291309 4.956963 4.302723 0.000000 40 H 4.746891 4.297692 4.956360 2.472527 0.000000 41 H 8.220887 8.792401 10.068730 7.338700 5.459965 42 H 11.094612 12.212229 13.880593 11.576654 9.511352 43 H 9.717219 11.122268 13.085432 11.532225 9.240501 44 H 5.987028 7.000585 8.946431 8.243395 6.076296 45 H 4.834204 5.445565 7.240894 6.599563 4.560566 46 H 5.818076 6.900252 8.476762 6.381168 4.040929 47 H 5.393659 7.007730 8.908303 7.554865 5.156677 48 H 6.714651 8.126234 9.937391 8.086465 5.700576 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950531 2.518973 0.000000 44 H 4.472763 5.981061 4.535954 0.000000 45 H 4.538791 7.176229 6.086196 1.772246 0.000000 46 H 3.518035 6.437389 6.084131 4.762123 4.409530 47 H 4.912082 6.910989 6.007882 4.909391 4.851916 48 H 3.563522 5.173770 4.576120 4.425131 4.755329 46 47 48 46 H 0.000000 47 H 1.776092 0.000000 48 H 1.774412 1.771324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320422 0.0729779 0.0655361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4997689388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4573149825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000039 0.000037 -0.000040 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3673 3583. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000570 -0.000001135 -0.000002428 2 9 0.000004524 0.000002128 0.000001241 3 9 -0.000001662 0.000000107 -0.000000026 4 8 0.000001550 -0.000004076 0.000004843 5 7 0.000003992 0.000002963 0.000001709 6 7 -0.000000713 -0.000007240 0.000000539 7 7 0.000006149 -0.000000247 -0.000000303 8 7 0.000000109 0.000000544 -0.000005181 9 7 -0.000010054 0.000002268 -0.000010039 10 6 -0.000005093 0.000003401 -0.000002924 11 6 0.000000706 -0.000004773 -0.000002694 12 6 0.000005040 -0.000001225 0.000000554 13 6 -0.000003838 -0.000000038 0.000004653 14 6 -0.000002054 0.000004223 0.000005200 15 6 -0.000003224 0.000003887 0.000001751 16 6 0.000000295 0.000001325 0.000004980 17 6 -0.000002278 0.000004603 -0.000001438 18 6 0.000003013 -0.000002963 0.000000863 19 6 0.000011504 -0.000007410 0.000009178 20 6 0.000005425 -0.000001671 -0.000003593 21 6 0.000000523 -0.000001457 0.000001957 22 6 -0.000002530 0.000000607 -0.000002084 23 6 -0.000000824 -0.000004455 -0.000005456 24 6 -0.000002726 0.000001406 -0.000003109 25 6 -0.000000644 -0.000001026 0.000002153 26 6 0.000000072 0.000003317 -0.000000495 27 6 0.000004496 -0.000002249 -0.000003133 28 6 -0.000004878 0.000002455 -0.000003306 29 6 0.000004680 -0.000001437 0.000000026 30 6 -0.000000215 -0.000000292 0.000002277 31 6 -0.000007064 0.000004941 -0.000001137 32 1 0.000001540 -0.000003674 -0.000000776 33 1 0.000000766 0.000000878 0.000000980 34 1 -0.000000762 0.000001931 -0.000005059 35 1 0.000001389 -0.000000619 0.000002412 36 1 -0.000000775 0.000001020 0.000004729 37 1 0.000000821 0.000000757 -0.000001064 38 1 0.000001015 -0.000002002 0.000000165 39 1 -0.000002111 -0.000001594 -0.000000765 40 1 -0.000001685 -0.000000645 -0.000000818 41 1 -0.000001304 0.000001327 -0.000000286 42 1 -0.000000278 0.000001577 0.000001150 43 1 -0.000000514 0.000001668 0.000001457 44 1 0.000000664 0.000000074 0.000001701 45 1 -0.000001166 -0.000001038 -0.000000638 46 1 0.000000733 -0.000000030 0.000000479 47 1 -0.000001236 0.000002483 0.000001568 48 1 -0.000000809 0.000001406 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011504 RMS 0.000003181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013872 RMS 0.000001969 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= 2.45D-09 DEPred=-4.97D-11 R=-4.92D+01 Trust test=-4.92D+01 RLast= 4.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00096 0.00199 0.00268 0.00273 0.00455 Eigenvalues --- 0.00723 0.00806 0.00847 0.01084 0.01270 Eigenvalues --- 0.01400 0.01582 0.01639 0.01735 0.01823 Eigenvalues --- 0.01921 0.02004 0.02052 0.02070 0.02120 Eigenvalues --- 0.02158 0.02191 0.02199 0.02235 0.02266 Eigenvalues --- 0.02298 0.02422 0.02492 0.02533 0.02652 Eigenvalues --- 0.03092 0.03385 0.03647 0.03916 0.04163 Eigenvalues --- 0.04522 0.04697 0.04748 0.05140 0.05212 Eigenvalues --- 0.05369 0.05513 0.05738 0.06247 0.06786 Eigenvalues --- 0.07080 0.07570 0.08141 0.08944 0.10823 Eigenvalues --- 0.11121 0.11536 0.12505 0.13098 0.13422 Eigenvalues --- 0.13746 0.14154 0.14204 0.14819 0.15235 Eigenvalues --- 0.15443 0.15777 0.15799 0.16020 0.16198 Eigenvalues --- 0.16620 0.16764 0.17461 0.18376 0.19051 Eigenvalues --- 0.19974 0.20440 0.20853 0.21048 0.21458 Eigenvalues --- 0.22063 0.22204 0.22557 0.22813 0.23573 Eigenvalues --- 0.24040 0.24302 0.24820 0.25682 0.25881 Eigenvalues --- 0.26582 0.27412 0.28659 0.29170 0.29512 Eigenvalues --- 0.30004 0.31647 0.31766 0.33301 0.33509 Eigenvalues --- 0.34200 0.34366 0.34459 0.34830 0.34965 Eigenvalues --- 0.35305 0.35331 0.35474 0.35562 0.35623 Eigenvalues --- 0.35752 0.36026 0.36273 0.36383 0.36738 Eigenvalues --- 0.36878 0.37213 0.37797 0.38286 0.39356 Eigenvalues --- 0.39747 0.40265 0.41521 0.42783 0.43273 Eigenvalues --- 0.44191 0.45079 0.45517 0.46601 0.46823 Eigenvalues --- 0.47271 0.47825 0.47982 0.48686 0.49285 Eigenvalues --- 0.49835 0.50657 0.52147 0.53022 0.56810 Eigenvalues --- 0.60531 0.63377 1.16887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-1.73770397D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00895 0.78649 0.22223 0.00144 -0.01911 Iteration 1 RMS(Cart)= 0.00011258 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 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 -0.00001 0.00000 -0.00001 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65314 0.00000 0.00001 0.00000 0.00001 2.65315 R6 1.84048 -0.00001 -0.00001 0.00000 -0.00001 1.84047 R7 2.55543 0.00000 -0.00001 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46185 0.00000 -0.00001 0.00000 -0.00001 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 -0.00001 -0.00001 0.00000 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93585 -0.00001 -0.00002 0.00000 -0.00002 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00001 0.00000 -0.00001 2.95538 R22 2.88412 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00001 0.00000 0.00001 2.58132 R30 2.04044 0.00000 0.00001 0.00000 0.00001 2.04045 R31 2.78682 0.00000 -0.00001 0.00000 -0.00001 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64513 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 -0.00001 2.64379 R40 2.61944 0.00000 -0.00001 0.00000 -0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00001 0.00001 0.00000 0.00001 2.63372 R44 2.63587 0.00000 0.00001 0.00000 0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61729 0.00000 -0.00001 0.00000 -0.00001 2.61727 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 -0.00001 0.00000 -0.00001 1.86167 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78808 0.00000 -0.00001 0.00000 -0.00001 1.78807 A7 1.78563 0.00000 -0.00001 0.00000 -0.00001 1.78562 A8 1.95793 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00927 0.00000 0.00001 0.00000 0.00001 2.00928 A10 2.12267 0.00000 -0.00002 0.00000 -0.00001 2.12265 A11 2.15122 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 -0.00001 -0.00001 0.00000 -0.00001 1.95458 A16 1.90151 0.00000 0.00001 0.00000 0.00001 1.90153 A17 1.85945 0.00000 0.00002 0.00000 0.00002 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89740 0.00000 -0.00001 0.00000 -0.00001 1.89739 A21 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86923 A24 1.91527 0.00000 -0.00001 0.00000 -0.00001 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92739 0.00000 0.00002 0.00000 0.00002 1.92741 A27 1.94383 0.00000 -0.00002 0.00000 -0.00002 1.94382 A28 1.92669 0.00000 0.00002 0.00000 0.00002 1.92671 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91496 0.00000 -0.00002 0.00000 -0.00002 1.91494 A31 1.90246 0.00000 0.00001 0.00000 0.00001 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92243 0.00000 -0.00001 0.00000 -0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92864 0.00000 0.00001 0.00000 0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 -0.00001 0.00000 0.00000 1.89638 A38 1.89101 0.00000 0.00001 0.00000 0.00001 1.89102 A39 1.98466 0.00000 0.00001 0.00000 0.00001 1.98467 A40 2.14568 0.00000 -0.00001 0.00000 -0.00001 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11007 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11350 0.00000 -0.00001 0.00000 -0.00002 2.11348 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07927 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09953 0.00000 0.00001 0.00000 0.00001 2.09954 A56 2.09548 0.00000 -0.00001 0.00000 -0.00001 2.09548 A57 2.09189 0.00000 -0.00002 0.00000 -0.00002 2.09188 A58 2.09322 0.00000 0.00001 0.00000 0.00002 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00001 0.00000 0.00001 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13794 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00001 0.00000 0.00001 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 -0.00001 0.00000 -0.00001 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05153 0.00000 0.00001 0.00000 0.00001 2.05154 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14765 A84 3.14121 0.00000 -0.00002 0.00000 -0.00002 3.14119 A85 3.14224 0.00000 0.00001 -0.00001 0.00000 3.14224 D1 0.00009 0.00000 0.00004 0.00000 0.00004 0.00013 D2 3.12790 0.00000 -0.00002 0.00001 -0.00002 3.12788 D3 0.00816 0.00000 -0.00003 0.00000 -0.00004 0.00813 D4 -3.11267 0.00000 -0.00004 0.00000 -0.00004 -3.11271 D5 1.25631 0.00000 0.00001 0.00000 0.00001 1.25632 D6 -0.85773 0.00000 0.00002 0.00000 0.00002 -0.85772 D7 -2.95832 0.00000 0.00000 0.00000 0.00000 -2.95831 D8 0.00528 0.00000 0.00003 0.00000 0.00003 0.00531 D9 3.08622 0.00000 -0.00005 -0.00001 -0.00006 3.08616 D10 -0.00643 0.00000 -0.00003 0.00000 -0.00003 -0.00646 D11 -3.14113 0.00000 0.00001 0.00000 0.00002 -3.14112 D12 -3.08085 0.00000 0.00007 0.00001 0.00007 -3.08078 D13 0.06763 0.00000 0.00011 0.00001 0.00012 0.06775 D14 -1.58728 0.00000 -0.00002 -0.00001 -0.00002 -1.58730 D15 2.55415 0.00000 -0.00002 0.00000 -0.00002 2.55413 D16 0.51008 0.00000 -0.00002 -0.00001 -0.00003 0.51006 D17 1.48047 0.00000 -0.00012 -0.00001 -0.00013 1.48034 D18 -0.66129 0.00000 -0.00012 -0.00001 -0.00013 -0.66142 D19 -2.70536 0.00000 -0.00012 -0.00001 -0.00014 -2.70549 D20 -0.00262 0.00000 -0.00003 0.00000 -0.00003 -0.00264 D21 3.13201 0.00000 0.00001 0.00000 0.00001 3.13202 D22 -0.00106 0.00000 0.00001 0.00000 0.00001 -0.00105 D23 -3.13556 0.00000 -0.00003 0.00000 -0.00003 -3.13558 D24 0.00444 0.00000 0.00001 0.00000 0.00001 0.00445 D25 3.13882 0.00000 -0.00003 0.00000 -0.00003 3.13879 D26 -0.00833 0.00000 -0.00003 0.00000 -0.00003 -0.00836 D27 -3.13608 0.00000 0.00003 0.00000 0.00003 -3.13605 D28 0.01504 0.00000 0.00000 0.00000 0.00000 0.01503 D29 -3.13662 0.00000 0.00001 0.00000 0.00001 -3.13661 D30 0.94799 0.00000 0.00003 -0.00001 0.00003 0.94802 D31 3.07055 0.00000 0.00003 -0.00001 0.00002 3.07056 D32 -1.09645 0.00000 0.00004 -0.00001 0.00003 -1.09641 D33 3.07298 0.00000 0.00004 -0.00001 0.00003 3.07301 D34 -1.08766 0.00000 0.00003 -0.00001 0.00003 -1.08763 D35 1.02853 0.00000 0.00005 -0.00001 0.00004 1.02858 D36 -1.11495 0.00000 0.00002 -0.00001 0.00001 -1.11494 D37 1.00760 0.00000 0.00001 -0.00001 0.00000 1.00760 D38 3.12379 0.00000 0.00003 -0.00001 0.00002 3.12381 D39 -1.04023 0.00000 0.00001 0.00000 0.00001 -1.04022 D40 1.09156 0.00000 -0.00002 0.00000 -0.00002 1.09155 D41 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861 D42 3.12966 0.00000 0.00002 0.00000 0.00002 3.12968 D43 -1.02173 0.00000 -0.00001 0.00000 -0.00001 -1.02174 D44 1.04128 0.00000 0.00001 0.00000 0.00001 1.04129 D45 1.02521 0.00000 0.00001 0.00000 0.00001 1.02522 D46 -3.12618 0.00000 -0.00002 0.00000 -0.00002 -3.12620 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02971 0.00000 -0.00001 0.00000 -0.00001 -0.02972 D49 -3.13887 0.00000 0.00001 0.00000 0.00000 -3.13887 D50 2.04278 0.00000 -0.00001 0.00000 -0.00001 2.04277 D51 -1.06638 0.00000 0.00000 0.00000 0.00000 -1.06638 D52 -2.13158 0.00000 -0.00001 0.00000 -0.00001 -2.13159 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00617 0.00000 -0.00002 0.00000 -0.00002 1.00615 D55 3.10292 0.00000 -0.00003 0.00000 -0.00003 3.10289 D56 -1.08932 0.00000 -0.00001 0.00000 -0.00001 -1.08933 D57 -1.13238 0.00000 -0.00002 0.00000 -0.00002 -1.13240 D58 0.96436 0.00000 -0.00003 0.00000 -0.00003 0.96434 D59 3.05532 0.00000 -0.00001 0.00000 -0.00001 3.05531 D60 3.08410 0.00000 -0.00001 0.00000 -0.00001 3.08409 D61 -1.10234 0.00000 -0.00002 0.00000 -0.00002 -1.10236 D62 0.98861 0.00000 0.00000 0.00000 0.00000 0.98861 D63 2.36892 0.00000 0.00012 -0.00001 0.00011 2.36903 D64 -0.78778 0.00000 0.00005 0.00000 0.00005 -0.78772 D65 -1.76557 0.00000 0.00009 -0.00001 0.00008 -1.76548 D66 1.36092 0.00000 0.00003 0.00000 0.00003 1.36095 D67 0.30894 0.00000 0.00009 -0.00001 0.00008 0.30903 D68 -2.84776 0.00000 0.00003 0.00000 0.00003 -2.84773 D69 -0.01467 0.00000 0.00003 0.00000 0.00003 -0.01464 D70 3.13785 0.00000 0.00001 0.00000 0.00002 3.13787 D71 3.10409 0.00000 0.00003 0.00000 0.00003 3.10412 D72 -0.02658 0.00000 0.00002 0.00000 0.00002 -0.02656 D73 2.83209 0.00000 0.00012 -0.00001 0.00011 2.83220 D74 -0.30748 0.00000 0.00010 -0.00001 0.00009 -0.30739 D75 -0.32093 0.00000 0.00013 -0.00001 0.00012 -0.32081 D76 2.82268 0.00000 0.00012 -0.00001 0.00010 2.82278 D77 3.13212 0.00000 -0.00003 0.00000 -0.00003 3.13208 D78 -0.02832 0.00000 -0.00003 0.00000 -0.00004 -0.02836 D79 -0.01148 0.00000 -0.00002 0.00000 -0.00001 -0.01150 D80 3.11127 0.00000 -0.00002 0.00000 -0.00002 3.11125 D81 -3.13574 0.00000 0.00002 0.00000 0.00002 -3.13572 D82 -0.00036 0.00000 0.00001 0.00000 0.00001 -0.00035 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D87 -3.11573 0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01612 0.00000 0.00002 0.00000 0.00002 0.01613 D89 3.13840 0.00000 -0.00002 0.00000 -0.00002 3.13837 D90 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D91 0.00652 0.00000 -0.00003 0.00000 -0.00003 0.00649 D92 -3.13119 0.00000 0.00001 0.00000 0.00001 -3.13119 D93 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D94 0.00258 0.00000 0.00002 0.00000 0.00002 0.00260 D95 -0.00427 0.00000 -0.00003 0.00000 -0.00002 -0.00430 D96 3.14029 0.00000 -0.00001 0.00000 -0.00001 3.14028 D97 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 D98 -3.13540 0.00000 0.00002 0.00000 0.00002 -3.13537 D99 3.13857 0.00000 0.00001 0.00000 0.00001 3.13857 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.10931 0.00000 0.00001 0.00000 0.00001 -3.10930 D102 0.02671 0.00000 -0.00002 0.00000 -0.00002 0.02668 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13761 0.00000 -0.00003 0.00000 -0.00003 3.13757 D105 -0.02272 0.00000 0.00003 0.00000 0.00003 -0.02269 D106 3.10819 0.00000 -0.00001 0.00000 -0.00001 3.10819 D107 -3.13284 0.00000 0.00004 0.00000 0.00004 -3.13281 D108 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13945 0.00000 -0.00001 0.00000 -0.00001 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00348 0.00000 0.00002 0.00000 0.00002 0.00350 D112 -3.13619 0.00000 0.00003 0.00000 0.00003 -3.13616 D113 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D114 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00030 D115 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D116 3.13998 0.00000 -0.00003 0.00000 -0.00003 3.13996 D117 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14028 0.00000 0.00003 0.00000 0.00003 -3.14025 D120 0.00030 0.00000 0.00002 0.00000 0.00002 0.00031 D121 3.13193 0.00000 -0.00005 0.00000 -0.00004 3.13189 D122 0.00084 0.00000 -0.00001 0.00000 -0.00001 0.00082 D123 -0.00867 0.00000 -0.00003 0.00000 -0.00003 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000605 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-2.322214D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992569 7.929254 6.676429 2 9 0 -2.010217 10.812052 2.836339 3 9 0 2.406613 9.473001 -0.004671 4 8 0 1.072761 8.393416 4.466313 5 7 0 1.119675 11.166057 5.085624 6 7 0 2.148996 10.902438 5.922068 7 7 0 2.709435 12.540052 4.466612 8 7 0 -0.511087 7.358973 6.486016 9 7 0 3.787750 4.282274 11.980707 10 6 0 3.073318 11.750902 5.512046 11 6 0 1.474231 12.137612 4.226540 12 6 0 -0.104107 10.395691 5.143555 13 6 0 -0.064843 9.168879 4.191192 14 6 0 -1.365203 8.318846 4.371057 15 6 0 -1.373249 7.103139 3.433100 16 6 0 -1.498674 7.859553 5.799542 17 6 0 -2.208913 7.238183 8.040448 18 6 0 -0.890672 7.009091 7.765407 19 6 0 2.996803 4.745322 11.270046 20 6 0 0.109862 6.431294 8.681857 21 6 0 -0.108030 6.401656 10.064628 22 6 0 0.832832 5.846586 10.917012 23 6 0 2.017086 5.317941 10.390763 24 6 0 2.250649 5.350197 9.011740 25 6 0 1.300414 5.904089 8.168141 26 6 0 0.060049 9.652962 2.749173 27 6 0 1.185043 9.327088 1.993792 28 6 0 1.309004 9.802147 0.698348 29 6 0 0.347644 10.602820 0.104262 30 6 0 -0.780356 10.934225 0.846545 31 6 0 -0.902606 10.458338 2.140678 32 1 0 4.042161 11.806834 5.987747 33 1 0 0.810172 12.515902 3.462741 34 1 0 0.910081 7.951526 5.318850 35 1 0 -2.220232 8.956009 4.134771 36 1 0 -2.757170 7.025081 8.945920 37 1 0 -1.010807 6.829998 10.485974 38 1 0 0.658647 5.829057 11.986659 39 1 0 3.169302 4.941114 8.607083 40 1 0 1.475251 5.925612 7.098987 41 1 0 1.959309 8.707859 2.426222 42 1 0 0.479449 10.957091 -0.910805 43 1 0 -1.564429 11.557479 0.433568 44 1 0 -0.944013 11.046231 4.897736 45 1 0 -0.211468 10.060717 6.175611 46 1 0 -0.493068 6.482672 3.614039 47 1 0 -2.269018 6.500629 3.600161 48 1 0 -1.365166 7.425118 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901207 0.000000 3 F 8.727624 5.419666 0.000000 4 O 4.650480 4.243980 4.788983 0.000000 5 N 5.469745 3.870508 5.516679 2.841353 0.000000 6 N 5.987034 5.179667 6.102122 3.093977 1.352271 7 N 7.658695 5.283833 5.430550 4.457947 2.190519 8 N 2.553278 5.243214 7.423686 2.767283 4.371999 9 N 9.349253 12.644124 13.133942 8.985475 10.101844 10 C 7.263317 5.820926 6.005622 4.045800 2.083411 11 C 6.607915 3.978837 5.086515 3.773284 1.344491 12 C 4.095879 3.021565 5.801664 2.419252 1.447226 13 C 4.035425 2.884462 4.879124 1.403986 2.488336 14 C 2.848656 2.997913 5.891152 2.440964 3.846016 15 C 3.718044 3.810235 5.632217 2.952170 5.045078 16 C 1.733641 4.214202 7.179371 2.945300 4.277664 17 C 1.718209 6.316231 9.540515 4.987825 5.936218 18 C 2.539792 6.325472 8.793011 4.081109 5.338829 19 C 8.192150 11.532688 12.240037 7.956213 9.110243 20 C 3.986314 7.606304 9.485927 4.748464 6.030804 21 C 4.704680 8.678599 10.823464 6.058260 6.999804 22 C 6.078959 9.901316 11.615112 6.939411 7.898363 23 C 6.761055 10.172205 11.201844 6.741618 7.946717 24 C 6.292579 9.280217 9.915518 5.595491 7.107582 25 C 4.975560 7.967213 8.986415 4.466778 6.101056 26 C 5.264312 2.374255 3.622486 2.358094 2.978468 27 C 6.429111 3.622801 2.346781 2.645318 3.597987 28 C 7.599257 4.075309 1.344365 4.029627 4.598292 29 C 7.842089 3.614904 2.351109 4.943152 5.072203 30 C 6.921797 2.342384 3.607841 4.795046 4.651199 31 C 5.597969 1.354939 4.065014 3.684366 3.641867 32 H 8.062093 6.895814 6.635576 4.773209 3.124955 33 H 6.769488 3.354113 4.881682 4.250999 2.133453 34 H 4.132093 4.782636 5.735361 0.973936 3.229789 35 H 2.847939 2.274847 6.229763 3.357116 4.116238 36 H 2.454288 7.226760 10.619324 6.050421 6.861450 37 H 4.432648 8.681733 11.345389 6.559104 7.245974 38 H 6.777960 10.755531 12.654079 7.956321 8.736155 39 H 7.115129 9.726089 9.761249 5.784449 7.439863 40 H 4.914728 7.361790 7.994582 3.630844 5.625151 41 H 6.572031 4.511426 2.587423 2.246512 3.717545 42 H 8.876307 4.501173 2.595682 5.986471 6.034129 43 H 7.360497 2.554936 4.506249 5.764468 5.385096 44 H 4.132297 2.332593 6.142910 3.360198 2.075686 45 H 3.539558 3.866619 6.737629 2.711243 2.044943 46 H 4.209316 4.652966 5.517724 2.613261 5.167262 47 H 3.468129 4.386202 6.609942 3.937048 5.954499 48 H 4.613171 3.476662 4.914432 3.345851 5.238203 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466568 6.425990 0.000000 9 N 9.122454 11.216741 7.624808 0.000000 10 C 1.319993 1.359449 5.752011 9.906280 0.000000 11 C 2.203584 1.321106 5.646426 11.277668 2.087858 12 C 2.437079 3.601744 3.345070 9.963286 3.473963 13 C 3.301855 4.374619 2.956538 9.969850 4.273121 14 C 4.629274 5.867742 2.474656 10.037609 5.725499 15 C 5.747682 6.877244 3.182620 10.375681 6.759858 16 C 4.751806 6.433659 1.302749 8.885381 6.010688 17 C 6.075004 8.066739 2.305095 7.760348 7.393201 18 C 5.272156 7.377964 1.379617 6.862355 6.578421 19 C 8.199373 10.350224 6.482546 1.159762 9.068549 20 C 5.636101 7.864032 2.463307 5.387722 6.864984 21 C 6.520123 8.772446 3.726308 4.831173 7.711123 22 C 7.227958 9.483237 4.871052 3.508569 8.312303 23 C 7.153547 9.366633 5.079815 2.595337 8.142512 24 C 6.354824 8.518374 4.247546 3.509686 7.341231 25 C 5.545126 7.728044 2.868408 4.832471 6.662075 26 C 3.999019 4.278333 4.421830 11.311996 4.595064 27 C 4.340771 4.331484 5.189452 11.487501 4.671036 28 C 5.404024 4.863861 6.540561 12.802531 5.484719 29 C 6.097665 5.325507 7.210185 13.886453 6.163727 30 C 5.860294 5.278466 6.682707 13.750839 6.106117 31 C 4.879387 4.773923 5.351759 12.528742 5.370738 32 H 2.099124 2.151191 6.384655 9.622852 1.080776 33 H 3.231719 2.148381 6.122078 12.215332 3.147493 34 H 3.256787 5.001855 1.932127 8.131711 4.376320 35 H 5.106189 6.103860 3.316633 10.931529 6.142474 36 H 6.946081 8.964535 3.347760 7.718089 8.253452 37 H 6.884646 9.092724 4.065611 5.634826 8.101563 38 H 8.046092 10.285636 5.828035 3.490538 9.100522 39 H 6.617228 8.665959 4.887763 3.492547 7.480754 40 H 5.158281 7.225194 2.525034 5.646184 6.245495 41 H 4.131961 4.405858 4.940070 10.687244 4.474756 42 H 7.034098 6.032845 8.284961 14.889227 6.972181 43 H 6.658997 5.957920 7.441043 14.659838 6.880193 44 H 3.261386 3.970523 4.038061 10.877001 4.124669 45 H 2.518843 4.195171 2.735972 9.115002 3.753248 46 H 5.642856 6.904691 3.002745 9.652371 6.638960 47 H 6.654774 7.874666 3.486436 10.575399 7.730539 48 H 6.076261 6.861472 4.185238 11.332408 6.939998 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344156 1.553579 0.000000 14 C 4.760909 2.549589 1.563919 0.000000 15 C 5.838117 3.921387 2.560060 1.535504 0.000000 16 C 5.441902 2.967682 2.521309 1.506431 2.487557 17 C 7.219131 4.774103 4.810551 3.917156 4.684467 18 C 6.664689 4.354521 4.256958 3.669094 4.360116 19 C 10.323525 8.892481 8.891103 8.910288 9.277628 20 C 7.367050 5.318065 5.262221 4.931700 5.495493 21 C 8.335948 6.337925 6.492815 6.137822 6.787490 22 C 9.206021 7.409792 7.555138 7.334368 7.902826 23 C 9.208706 7.603697 7.589390 7.528756 7.942945 24 C 8.340862 6.779731 6.571265 6.589628 6.879438 25 C 7.377211 5.594219 5.323430 5.230144 5.568376 26 C 3.218076 2.512301 1.526221 2.538054 3.003947 27 C 3.601089 3.567188 2.532945 3.629283 3.682718 28 C 4.234364 4.702025 3.806369 4.779159 4.685936 29 C 4.540701 5.063739 4.350785 5.133802 5.127417 30 C 4.237413 4.383106 3.849034 4.427690 4.660365 31 C 3.580522 3.107860 2.563037 3.125063 3.626186 32 H 3.131379 4.460440 5.201337 6.634707 7.614305 33 H 1.080494 2.855930 3.535372 4.813790 5.836626 34 H 4.362880 2.652027 1.924588 2.492018 3.080489 35 H 4.876482 2.751057 2.166609 1.092191 2.154727 36 H 8.143420 5.732167 5.869577 4.953864 5.684410 37 H 8.574771 6.486733 6.781555 6.303528 7.067460 38 H 10.034067 8.262205 8.511590 8.263922 8.883426 39 H 8.593719 7.243179 6.916197 7.065035 7.216593 40 H 6.843968 5.128323 4.620167 4.608400 4.789493 41 H 3.903800 3.806621 2.724858 3.871188 3.833390 42 H 5.364283 6.108271 5.433629 6.185559 6.095485 43 H 4.894553 5.066189 4.698288 5.102182 5.373536 44 H 2.736699 1.090445 2.190114 2.809524 4.228165 45 H 3.309676 1.090355 2.180550 2.760731 4.197424 46 H 6.018619 4.219292 2.780681 2.169154 1.091988 47 H 6.795575 4.715974 3.511020 2.171882 1.092396 48 H 5.800424 4.242644 2.824544 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613936 5.702597 0.000000 20 C 3.596533 2.537557 1.474720 4.227961 0.000000 21 C 4.717024 3.034929 2.503582 3.719740 1.400147 22 C 5.972977 4.411731 3.775513 2.453607 2.420844 23 C 6.316619 5.202920 4.267029 1.435576 2.792386 24 C 5.538277 4.939190 3.764728 2.454092 2.420860 25 C 4.155598 3.756526 2.486782 3.720523 1.399736 26 C 3.866612 6.243151 5.749480 10.262297 6.751175 27 C 4.882594 7.241858 6.556923 10.503521 7.366943 28 C 6.138315 8.535578 7.910946 11.839804 8.748543 29 C 6.585638 8.991097 8.552278 12.884218 9.541138 30 C 5.873820 8.213022 7.955469 12.697197 9.080803 31 C 4.527281 6.847126 6.598108 11.453791 7.747852 32 H 6.805682 8.010124 7.107127 8.880338 7.184542 33 H 5.698508 7.610821 7.192410 11.230195 8.046866 34 H 2.457972 4.200486 3.180650 7.074666 3.776410 35 H 2.119982 4.266775 4.328941 9.790786 5.699080 36 H 3.489964 1.079758 2.208547 6.611133 2.939760 37 H 4.822928 2.753664 2.729100 4.584930 2.160949 38 H 6.859837 5.077511 4.648854 2.674882 3.403759 39 H 6.179771 5.875610 4.633394 2.675717 3.403880 40 H 3.777951 4.022718 2.686194 4.594121 2.150693 41 H 4.904749 7.145178 6.286104 9.746350 6.909137 42 H 7.650913 10.058951 9.630191 13.903103 10.613133 43 H 6.517106 8.771335 8.654343 13.588215 9.854710 44 H 3.357949 5.096846 4.952260 9.789680 6.060352 45 H 2.577489 3.928626 3.507305 8.031170 4.422356 46 H 2.771907 4.807080 4.203458 8.591392 5.103816 47 H 2.697661 4.501527 4.416746 9.467688 5.611373 48 H 3.440310 5.716762 5.412933 10.250572 6.539006 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407745 1.386147 0.000000 26 C 8.007192 9.044295 9.000905 7.907734 6.705055 27 C 8.681508 9.584456 9.342092 8.136509 7.060652 28 C 10.064717 10.967875 10.702915 9.477291 8.425719 29 C 10.819719 11.822552 11.684567 10.514497 9.381471 30 C 10.294137 11.397400 11.421927 10.345954 9.123466 31 C 8.937394 10.064991 10.149493 9.124014 7.869231 32 H 7.941095 8.373888 8.098963 7.351341 6.863941 33 H 9.044999 10.002322 10.063040 9.176802 8.130018 34 H 5.095200 5.981317 5.821128 4.711844 3.530271 35 H 6.793329 8.061544 8.386169 7.534951 6.162567 36 H 2.942467 4.261710 5.272136 5.280893 4.280836 37 H 1.084442 2.133518 3.385781 3.873019 3.401676 38 H 2.147060 1.083879 2.157193 3.407921 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147727 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242434 9.030468 8.656143 7.397826 6.423777 42 H 11.897783 12.889507 12.723591 11.533920 10.422767 43 H 11.020932 12.176361 12.284333 11.254786 9.999588 44 H 6.997694 8.150164 8.470818 7.718530 6.494199 45 H 5.340775 6.428867 6.725168 6.024504 4.851135 46 H 6.462578 7.449565 7.319935 6.160004 4.928608 47 H 6.816817 7.974054 8.116755 7.143953 5.827791 48 H 7.844567 8.946697 8.938785 7.825280 6.543155 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384265 32 H 5.566395 5.501268 6.282250 7.050852 7.102822 33 H 3.044386 3.530846 3.905786 3.892711 3.446151 34 H 3.196979 3.608848 4.993293 5.876872 5.635209 35 H 2.757771 4.039478 4.998045 5.054797 4.098659 36 H 7.296722 8.316992 9.605640 10.030703 9.208098 37 H 8.305055 9.119998 10.488699 11.129219 10.479330 38 H 10.015574 10.600505 11.984756 12.809251 12.338379 39 H 8.135359 8.179833 9.467758 10.597860 10.570862 40 H 5.900577 6.141439 7.484874 8.489638 8.322679 41 H 2.145858 1.081632 2.146138 3.402917 3.867537 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750575 3.990141 4.925312 4.984214 4.056042 45 H 3.461281 4.469459 5.690264 6.121092 5.430064 46 H 3.332367 3.678581 4.771544 5.477313 5.249560 47 H 4.010727 4.743398 5.667697 5.991344 5.427272 48 H 2.669077 3.205861 3.957406 4.272388 3.877652 31 32 33 34 35 31 C 0.000000 32 H 6.408518 0.000000 33 H 2.985804 4.162234 0.000000 34 H 4.435169 5.012060 4.928351 0.000000 35 H 2.823038 7.125889 4.723114 3.494264 0.000000 36 H 7.844615 8.823087 8.540509 5.240483 5.211903 37 H 9.100578 8.398537 9.217986 5.625549 6.805909 38 H 10.991411 9.119700 10.834853 7.001984 8.928489 39 H 9.425211 7.400061 9.455536 4.997913 8.072671 40 H 7.126334 6.512499 7.556225 2.755473 5.623742 41 H 3.366938 5.160076 4.110484 3.168631 4.522088 42 H 3.386794 7.810570 4.654801 6.930185 6.062214 43 H 2.135496 7.895882 3.966509 6.556835 4.571283 44 H 2.819345 5.160289 2.701168 3.632107 2.565128 45 H 4.112963 4.601911 3.798861 2.537833 3.069290 46 H 4.259629 7.385763 6.174236 2.651931 3.061315 47 H 4.434032 8.584134 6.758979 3.894312 2.513379 48 H 3.078351 7.834975 5.639173 3.746415 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726984 2.457848 0.000000 39 H 6.291328 4.956957 4.302716 0.000000 40 H 4.746934 4.297683 4.956361 2.472529 0.000000 41 H 8.220912 8.792472 10.068823 7.338631 5.459848 42 H 11.094657 12.212302 13.880685 11.576592 9.511265 43 H 9.717273 11.122340 13.085519 11.532166 9.240422 44 H 5.987068 7.000677 8.946522 8.243244 6.076108 45 H 4.834283 5.445705 7.241017 6.599393 4.560344 46 H 5.818016 6.900157 8.476699 6.381210 4.040972 47 H 5.393559 7.007566 8.908175 7.554911 5.156741 48 H 6.714600 8.126161 9.937349 8.086498 5.700600 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472768 5.981082 4.535978 0.000000 45 H 4.538769 7.176221 6.086203 1.772238 0.000000 46 H 3.518028 6.437424 6.084150 4.762069 4.409462 47 H 4.912103 6.911073 6.007952 4.909362 4.851874 48 H 3.563554 5.173846 4.576170 4.425117 4.755304 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729780 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5057173971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4632629670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000035 -0.000027 0.000028 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3653 3549. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000267 0.000001791 0.000000956 2 9 0.000000477 0.000001739 0.000001142 3 9 -0.000000834 -0.000000237 -0.000000722 4 8 -0.000000287 -0.000000169 0.000000351 5 7 0.000001862 0.000000280 -0.000000143 6 7 0.000001266 -0.000001875 0.000000405 7 7 0.000001649 -0.000000910 -0.000000171 8 7 0.000000020 0.000000016 0.000000063 9 7 0.000000848 -0.000003872 -0.000001039 10 6 0.000001634 -0.000001226 -0.000000578 11 6 0.000001708 -0.000000499 0.000000360 12 6 0.000000801 -0.000000156 0.000000286 13 6 0.000000140 0.000000552 -0.000000074 14 6 -0.000000973 0.000000555 0.000000695 15 6 -0.000001432 0.000001420 0.000000312 16 6 -0.000000708 0.000001200 0.000000689 17 6 -0.000000461 0.000000885 0.000000772 18 6 0.000000428 0.000000593 -0.000000353 19 6 -0.000000787 -0.000001452 -0.000002145 20 6 -0.000000211 -0.000000896 -0.000000029 21 6 -0.000000346 -0.000000154 -0.000000648 22 6 0.000000759 -0.000001434 0.000000014 23 6 -0.000000084 -0.000002141 -0.000001055 24 6 -0.000000103 -0.000001702 -0.000001361 25 6 -0.000000617 -0.000000730 -0.000001086 26 6 -0.000000625 0.000001014 0.000000067 27 6 -0.000000533 0.000000221 -0.000000567 28 6 -0.000001186 0.000000062 0.000000494 29 6 -0.000000710 0.000001228 0.000000249 30 6 -0.000000438 0.000001381 0.000000670 31 6 -0.000000187 0.000001322 0.000001009 32 1 0.000001854 -0.000002178 -0.000000730 33 1 0.000001353 0.000000086 0.000000469 34 1 -0.000000073 -0.000000395 -0.000000329 35 1 -0.000000196 0.000001543 0.000000856 36 1 0.000000434 0.000000915 0.000000825 37 1 0.000000860 -0.000000126 -0.000000027 38 1 0.000000743 -0.000001309 -0.000000622 39 1 -0.000001070 -0.000002121 -0.000001511 40 1 -0.000000991 -0.000000795 -0.000000767 41 1 -0.000000875 -0.000000433 -0.000000455 42 1 -0.000000821 0.000001015 0.000000353 43 1 0.000000009 0.000001863 0.000001193 44 1 0.000001392 0.000000869 0.000000962 45 1 0.000001054 0.000000230 0.000000436 46 1 -0.000001796 0.000000756 -0.000000183 47 1 -0.000001695 0.000001775 0.000000574 48 1 -0.000001518 0.000001499 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001528 RMS 0.000000182 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -2.28D-09 DEPred=-2.32D-09 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00014 0.00190 0.00215 0.00283 0.00393 Eigenvalues --- 0.00693 0.00728 0.00831 0.00965 0.01242 Eigenvalues --- 0.01380 0.01432 0.01609 0.01765 0.01835 Eigenvalues --- 0.01894 0.01961 0.02050 0.02059 0.02093 Eigenvalues --- 0.02144 0.02189 0.02197 0.02253 0.02272 Eigenvalues --- 0.02322 0.02374 0.02446 0.02502 0.02657 Eigenvalues --- 0.03020 0.03131 0.03447 0.04188 0.04308 Eigenvalues --- 0.04367 0.04585 0.04855 0.04927 0.05160 Eigenvalues --- 0.05350 0.05557 0.05955 0.06034 0.06760 Eigenvalues --- 0.06898 0.07598 0.07817 0.08718 0.09104 Eigenvalues --- 0.10688 0.11395 0.12056 0.12603 0.13433 Eigenvalues --- 0.13616 0.13936 0.14296 0.14410 0.15202 Eigenvalues --- 0.15307 0.15533 0.15740 0.15847 0.15945 Eigenvalues --- 0.16286 0.16611 0.17135 0.17600 0.18932 Eigenvalues --- 0.19243 0.20574 0.20660 0.21227 0.21443 Eigenvalues --- 0.21696 0.22256 0.22401 0.22548 0.23008 Eigenvalues --- 0.23646 0.24172 0.24503 0.25066 0.25177 Eigenvalues --- 0.26572 0.26780 0.28200 0.28610 0.28960 Eigenvalues --- 0.30424 0.30986 0.32191 0.33034 0.33374 Eigenvalues --- 0.34111 0.34269 0.34413 0.34689 0.35094 Eigenvalues --- 0.35173 0.35352 0.35500 0.35570 0.35626 Eigenvalues --- 0.35722 0.35811 0.36107 0.36204 0.36629 Eigenvalues --- 0.36787 0.37012 0.37801 0.38258 0.38546 Eigenvalues --- 0.39706 0.39978 0.41913 0.42218 0.42674 Eigenvalues --- 0.43488 0.44803 0.45017 0.46068 0.46502 Eigenvalues --- 0.47079 0.47514 0.48025 0.48946 0.49579 Eigenvalues --- 0.49865 0.50773 0.51386 0.52841 0.56804 Eigenvalues --- 0.60123 0.63340 1.16782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-1.43745310D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26101 0.00818 0.52471 0.19590 0.01019 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91401 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 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0.00000 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.058095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992567 7.929255 6.676431 2 9 0 -2.010215 10.812052 2.836343 3 9 0 2.406620 9.473011 -0.004664 4 8 0 1.072764 8.393415 4.466315 5 7 0 1.119677 11.166060 5.085615 6 7 0 2.149008 10.902441 5.922046 7 7 0 2.709422 12.540065 4.466590 8 7 0 -0.511086 7.358969 6.486019 9 7 0 3.787745 4.282265 11.980712 10 6 0 3.073321 11.750913 5.512017 11 6 0 1.474218 12.137619 4.226530 12 6 0 -0.104103 10.395689 5.143555 13 6 0 -0.064841 9.168876 4.191193 14 6 0 -1.365201 8.318843 4.371060 15 6 0 -1.373247 7.103138 3.433102 16 6 0 -1.498673 7.859551 5.799545 17 6 0 -2.208916 7.238178 8.040449 18 6 0 -0.890673 7.009088 7.765409 19 6 0 2.996799 4.745318 11.270054 20 6 0 0.109859 6.431288 8.681860 21 6 0 -0.108033 6.401655 10.064632 22 6 0 0.832830 5.846585 10.917016 23 6 0 2.017082 5.317936 10.390768 24 6 0 2.250645 5.350189 9.011744 25 6 0 1.300410 5.904082 8.168145 26 6 0 0.060050 9.652962 2.749176 27 6 0 1.185045 9.327089 1.993795 28 6 0 1.309008 9.802152 0.698353 29 6 0 0.347648 10.602827 0.104267 30 6 0 -0.780354 10.934228 0.846550 31 6 0 -0.902604 10.458340 2.140682 32 1 0 4.042169 11.806847 5.987707 33 1 0 0.810147 12.515908 3.462741 34 1 0 0.910087 7.951524 5.318853 35 1 0 -2.220230 8.956006 4.134773 36 1 0 -2.757174 7.025070 8.945918 37 1 0 -1.010809 6.830000 10.485975 38 1 0 0.658645 5.829058 11.986664 39 1 0 3.169296 4.941104 8.607088 40 1 0 1.475245 5.925604 7.098990 41 1 0 1.959310 8.707859 2.426224 42 1 0 0.479454 10.957100 -0.910798 43 1 0 -1.564426 11.557483 0.433573 44 1 0 -0.944011 11.046229 4.897741 45 1 0 -0.211457 10.060716 6.175612 46 1 0 -0.493066 6.482671 3.614038 47 1 0 -2.269017 6.500629 3.600163 48 1 0 -1.365165 7.425120 2.389387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901205 0.000000 3 F 8.727625 5.419667 0.000000 4 O 4.650481 4.243981 4.788983 0.000000 5 N 5.469749 3.870500 5.516664 2.841354 0.000000 6 N 5.987047 5.179660 6.102092 3.093972 1.352271 7 N 7.658698 5.283816 5.430526 4.457954 2.190519 8 N 2.553278 5.243215 7.423688 2.767284 4.372009 9 N 9.349255 12.644127 13.133948 8.985479 10.101861 10 C 7.263328 5.820914 6.005589 4.045802 2.083410 11 C 6.607913 3.978822 5.086503 3.773291 1.344490 12 C 4.095880 3.021564 5.801657 2.419250 1.447226 13 C 4.035424 2.884463 4.879123 1.403986 2.488335 14 C 2.848655 2.997914 5.891154 2.440965 3.846017 15 C 3.718044 3.810235 5.632222 2.952171 5.045077 16 C 1.733640 4.214203 7.179374 2.945301 4.277668 17 C 1.718209 6.316232 9.540518 4.987828 5.936230 18 C 2.539791 6.325473 8.793014 4.081111 5.338841 19 C 8.192150 11.532690 12.240043 7.956217 9.110258 20 C 3.986314 7.606305 9.485931 4.748468 6.030819 21 C 4.704679 8.678598 10.823466 6.058262 6.999817 22 C 6.078959 9.901316 11.615114 6.939413 7.898376 23 C 6.761055 10.172206 11.201848 6.741621 7.946731 24 C 6.292579 9.280219 9.915523 5.595494 7.107597 25 C 4.975559 7.967216 8.986421 4.466782 6.101071 26 C 5.264311 2.374255 3.622486 2.358096 2.978459 27 C 6.429110 3.622801 2.346781 2.645319 3.597976 28 C 7.599257 4.075309 1.344366 4.029627 4.598277 29 C 7.842089 3.614904 2.351110 4.943153 5.072187 30 C 6.921796 2.342384 3.607842 4.795047 4.651186 31 C 5.597967 1.354939 4.065015 3.684368 3.641856 32 H 8.062107 6.895801 6.635535 4.773208 3.124955 33 H 6.769478 3.354093 4.881685 4.251009 2.133452 34 H 4.132097 4.782640 5.735361 0.973936 3.229794 35 H 2.847937 2.274849 6.229765 3.357117 4.116238 36 H 2.454289 7.226763 10.619327 6.050424 6.861466 37 H 4.432646 8.681729 11.345388 6.559104 7.245983 38 H 6.777960 10.755530 12.654080 7.956322 8.736167 39 H 7.115128 9.726092 9.761256 5.784453 7.439878 40 H 4.914724 7.361791 7.994589 3.630848 5.625165 41 H 6.572030 4.511426 2.587423 2.246511 3.717539 42 H 8.876307 4.501173 2.595683 5.986472 6.034112 43 H 7.360496 2.554936 4.506250 5.764470 5.385082 44 H 4.132293 2.332594 6.142908 3.360198 2.075684 45 H 3.539565 3.866621 6.737621 2.711238 2.044944 46 H 4.209318 4.652966 5.517728 2.613263 5.167263 47 H 3.468129 4.386202 6.609948 3.937049 5.954498 48 H 4.613170 3.476660 4.914438 3.345851 5.238197 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466582 6.426004 0.000000 9 N 9.122478 11.216776 7.624809 0.000000 10 C 1.319994 1.359449 5.752028 9.906317 0.000000 11 C 2.203584 1.321106 5.646434 11.277692 2.087858 12 C 2.437080 3.601743 3.345073 9.963291 3.473963 13 C 3.301852 4.374619 2.956539 9.969854 4.273119 14 C 4.629277 5.867742 2.474656 10.037611 5.725501 15 C 5.747680 6.877242 3.182621 10.375684 6.759857 16 C 4.751816 6.433664 1.302750 8.885382 6.010698 17 C 6.075027 8.066754 2.305096 7.760350 7.393225 18 C 5.272177 7.377981 1.379617 6.862357 6.578444 19 C 8.199396 10.350256 6.482548 1.159762 9.068583 20 C 5.636125 7.864057 2.463307 5.387724 6.865014 21 C 6.520147 8.772469 3.726308 4.831176 7.711152 22 C 7.227982 9.483263 4.871053 3.508571 8.312334 23 C 7.153570 9.366662 5.079815 2.595339 8.142545 24 C 6.354845 8.518405 4.247546 3.509688 7.341264 25 C 5.545148 7.728072 2.868408 4.832473 6.662106 26 C 3.999006 4.278323 4.421832 11.312001 4.595051 27 C 4.340750 4.331472 5.189454 11.487507 4.671016 28 C 5.403999 4.863839 6.540563 12.802536 5.484690 29 C 6.097640 5.325479 7.210187 13.886458 6.163696 30 C 5.860276 5.278441 6.682708 13.750844 6.106093 31 C 4.879373 4.773904 5.351760 12.528746 5.370720 32 H 2.099124 2.151191 6.384674 9.622898 1.080776 33 H 3.231719 2.148381 6.122082 12.215351 3.147492 34 H 3.256789 5.001866 1.932132 8.131712 4.376328 35 H 5.106192 6.103856 3.316633 10.931531 6.142474 36 H 6.946109 8.964554 3.347761 7.718090 8.253480 37 H 6.884668 9.092742 4.065609 5.634830 8.101589 38 H 8.046116 10.285661 5.828035 3.490541 9.100553 39 H 6.617248 8.665992 4.887763 3.492548 7.480787 40 H 5.158300 7.225221 2.525031 5.646187 6.245522 41 H 4.131943 4.405855 4.940071 10.687249 4.474742 42 H 7.034071 6.032813 8.284963 14.889232 6.972147 43 H 6.658980 5.957892 7.441045 14.659842 6.880168 44 H 3.261387 3.970518 4.038060 10.877003 4.124666 45 H 2.518847 4.195172 2.735977 9.115004 3.753251 46 H 5.642856 6.904694 3.002748 9.652376 6.638962 47 H 6.654775 7.874664 3.486435 10.575401 7.730539 48 H 6.076253 6.861464 4.185238 11.332411 6.939989 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344156 1.553578 0.000000 14 C 4.760907 2.549589 1.563920 0.000000 15 C 5.838114 3.921386 2.560059 1.535503 0.000000 16 C 5.441904 2.967683 2.521309 1.506431 2.487558 17 C 7.219140 4.774109 4.810553 3.917156 4.684467 18 C 6.664699 4.354525 4.256960 3.669093 4.360116 19 C 10.323546 8.892485 8.891107 8.910289 9.277631 20 C 7.367066 5.318070 5.262224 4.931700 5.495494 21 C 8.335960 6.337928 6.492816 6.137821 6.787491 22 C 9.206036 7.409794 7.555139 7.334368 7.902827 23 C 9.208724 7.603700 7.589392 7.528757 7.942947 24 C 8.340882 6.779735 6.571268 6.589629 6.879439 25 C 7.377230 5.594224 5.323433 5.230144 5.568376 26 C 3.218068 2.512298 1.526221 2.538055 3.003947 27 C 3.601083 3.567183 2.532944 3.629284 3.682719 28 C 4.234351 4.702019 3.806367 4.779160 4.685938 29 C 4.540682 5.063734 4.350784 5.133805 5.127420 30 C 4.237394 4.383102 3.849034 4.427692 4.660367 31 C 3.580506 3.107857 2.563037 3.125064 3.626187 32 H 3.131378 4.460441 5.201335 6.634710 7.614304 33 H 1.080494 2.855926 3.535374 4.813786 5.836622 34 H 4.362889 2.652029 1.924591 2.492022 3.080492 35 H 4.876477 2.751058 2.166610 1.092191 2.154725 36 H 8.143431 5.732175 5.869580 4.953864 5.684408 37 H 8.574778 6.486733 6.781554 6.303525 7.067460 38 H 10.034081 8.262206 8.511591 8.263922 8.883428 39 H 8.593742 7.243184 6.916201 7.065036 7.216594 40 H 6.843987 5.128326 4.620169 4.608398 4.789492 41 H 3.903802 3.806617 2.724857 3.871188 3.833389 42 H 5.364262 6.108265 5.433628 6.185562 6.095489 43 H 4.894531 5.066186 4.698288 5.102184 5.373538 44 H 2.736693 1.090445 2.190114 2.809524 4.228164 45 H 3.309675 1.090355 2.180549 2.760735 4.197426 46 H 6.018620 4.219292 2.780681 2.169155 1.091987 47 H 6.795571 4.715973 3.511018 2.171881 1.092396 48 H 5.800416 4.242640 2.824541 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613937 5.702599 0.000000 20 C 3.596533 2.537557 1.474720 4.227962 0.000000 21 C 4.717023 3.034929 2.503582 3.719741 1.400147 22 C 5.972977 4.411733 3.775514 2.453607 2.420845 23 C 6.316619 5.202921 4.267030 1.435577 2.792386 24 C 5.538277 4.939190 3.764728 2.454094 2.420861 25 C 4.155597 3.756525 2.486781 3.720526 1.399736 26 C 3.866612 6.243153 5.749482 10.262301 6.751178 27 C 4.882595 7.241860 6.556925 10.503526 7.366946 28 C 6.138316 8.535580 7.910947 11.839809 8.748547 29 C 6.585639 8.991099 8.552280 12.884223 9.541141 30 C 5.873821 8.213024 7.955470 12.697202 9.080806 31 C 4.527282 6.847127 6.598109 11.453794 7.747854 32 H 6.805694 8.010153 7.107155 8.880382 7.184578 33 H 5.698505 7.610821 7.192414 11.230212 8.046876 34 H 2.457977 4.200491 3.180655 7.074667 3.776414 35 H 2.119982 4.266775 4.328941 9.790787 5.699080 36 H 3.489964 1.079758 2.208547 6.611132 2.939758 37 H 4.822926 2.753664 2.729099 4.584932 2.160948 38 H 6.859837 5.077512 4.648855 2.674881 3.403759 39 H 6.179771 5.875610 4.633393 2.675720 3.403880 40 H 3.777949 4.022715 2.686191 4.594124 2.150691 41 H 4.904749 7.145180 6.286106 9.746355 6.909141 42 H 7.650915 10.058953 9.630193 13.903108 10.613136 43 H 6.517107 8.771336 8.654344 13.588219 9.854712 44 H 3.357947 5.096847 4.952259 9.789680 6.060353 45 H 2.577495 3.928636 3.507310 8.031171 4.422361 46 H 2.771910 4.807082 4.203461 8.591399 5.103820 47 H 2.697662 4.501525 4.416745 9.467690 5.611372 48 H 3.440309 5.716762 5.412932 10.250576 6.539007 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386148 0.000000 26 C 8.007193 9.044297 9.000909 7.907738 6.705059 27 C 8.681510 9.584458 9.342095 8.136513 7.060657 28 C 10.064719 10.967877 10.702919 9.477296 8.425723 29 C 10.819720 11.822554 11.684570 10.514502 9.381475 30 C 10.294137 11.397402 11.421930 10.345958 9.123469 31 C 8.937394 10.064992 10.149495 9.124017 7.869234 32 H 7.941133 8.373928 8.099005 7.351380 6.863977 33 H 9.045005 10.002330 10.063054 9.176819 8.130032 34 H 5.095202 5.981318 5.821129 4.711845 3.530274 35 H 6.793328 8.061544 8.386170 7.534951 6.162567 36 H 2.942467 4.261711 5.272136 5.280891 4.280833 37 H 1.084442 2.133520 3.385783 3.873020 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242436 9.030471 8.656147 7.397831 6.423782 42 H 11.897784 12.889508 12.723595 11.533924 10.422771 43 H 11.020932 12.176362 12.284335 11.254790 9.999592 44 H 6.997691 8.150161 8.470818 7.718531 6.494200 45 H 5.340777 6.428868 6.725168 6.024505 4.851138 46 H 6.462582 7.449570 7.319940 6.160008 4.928611 47 H 6.816817 7.974056 8.116756 7.143953 5.827789 48 H 7.844567 8.946698 8.938787 7.825282 6.543156 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384266 32 H 5.566379 5.501245 6.282216 7.050817 7.102794 33 H 3.044385 3.530852 3.905787 3.892702 3.446137 34 H 3.196982 3.608849 4.993294 5.876874 5.635211 35 H 2.757772 4.039478 4.998046 5.054799 4.098661 36 H 7.296724 8.316994 9.605642 10.030706 9.208100 37 H 8.305053 9.119997 10.488697 11.129217 10.479328 38 H 10.015575 10.600507 11.984757 12.809252 12.338380 39 H 8.135364 8.179839 9.467764 10.597866 10.570867 40 H 5.900581 6.141444 7.484879 8.489643 8.322683 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750575 3.990141 4.925310 4.984213 4.056042 45 H 3.461278 4.469454 5.690258 6.121088 5.430062 46 H 3.332367 3.678581 4.771546 5.477315 5.249561 47 H 4.010727 4.743399 5.667699 5.991348 5.427274 48 H 2.669075 3.205861 3.957408 4.272390 3.877652 31 32 33 34 35 31 C 0.000000 32 H 6.408499 0.000000 33 H 2.985790 4.162234 0.000000 34 H 4.435172 5.012067 4.928361 0.000000 35 H 2.823039 7.125890 4.723105 3.494269 0.000000 36 H 7.844617 8.823121 8.540510 5.240489 5.211904 37 H 9.100575 8.398571 9.217985 5.625550 6.805907 38 H 10.991411 9.119741 10.834859 7.001985 8.928489 39 H 9.425215 7.400100 9.455556 4.997914 8.072672 40 H 7.126337 6.512531 7.556240 2.755475 5.623740 41 H 3.366938 5.160057 4.110497 3.168630 4.522087 42 H 3.386794 7.810530 4.654791 6.930186 6.062216 43 H 2.135496 7.895854 3.966489 6.556838 4.571285 44 H 2.819345 5.160287 2.701158 3.632109 2.565129 45 H 4.112962 4.601915 3.798857 2.537832 3.069296 46 H 4.259629 7.385764 6.174237 2.651935 3.061314 47 H 4.434032 8.584135 6.758973 3.894315 2.513376 48 H 3.078350 7.834966 5.639165 3.746417 2.474089 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726985 2.457850 0.000000 39 H 6.291325 4.956957 4.302717 0.000000 40 H 4.746929 4.297681 4.956361 2.472531 0.000000 41 H 8.220913 8.792471 10.068825 7.338637 5.459854 42 H 11.094660 12.212300 13.880686 11.576597 9.511270 43 H 9.717276 11.122337 13.085519 11.532170 9.240425 44 H 5.987071 7.000671 8.946519 8.243246 6.076108 45 H 4.834296 5.445706 7.241017 6.599394 4.560345 46 H 5.818017 6.900160 8.476704 6.381212 4.040973 47 H 5.393555 7.007565 8.908176 7.554910 5.156737 48 H 6.714598 8.126159 9.937351 8.086500 5.700600 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472767 5.981080 4.535978 0.000000 45 H 4.538763 7.176216 6.086202 1.772237 0.000000 46 H 3.518027 6.437426 6.084151 4.762069 4.409464 47 H 4.912102 6.911078 6.007954 4.909361 4.851877 48 H 3.563553 5.173850 4.576170 4.425114 4.755303 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729779 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5056095058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4631550494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3659 3509. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000221 0.000001546 0.000000977 2 9 0.000000482 0.000001673 0.000001148 3 9 -0.000001484 -0.000000168 -0.000000472 4 8 -0.000000270 -0.000000178 -0.000000398 5 7 0.000001698 -0.000000547 0.000000098 6 7 0.000001452 -0.000000807 0.000000131 7 7 0.000001811 -0.000001075 -0.000000220 8 7 -0.000000307 0.000000273 0.000000501 9 7 -0.000000467 -0.000002799 -0.000001974 10 6 0.000001444 -0.000001826 -0.000000274 11 6 0.000001691 0.000000017 0.000000309 12 6 0.000000704 0.000000411 0.000000799 13 6 0.000000241 0.000000519 0.000000335 14 6 -0.000000531 0.000001126 0.000000449 15 6 -0.000001699 0.000001329 0.000000226 16 6 -0.000000380 0.000000943 0.000000716 17 6 0.000000480 0.000001029 0.000000423 18 6 -0.000000003 0.000000062 -0.000000202 19 6 0.000000401 -0.000002695 -0.000001830 20 6 -0.000000414 -0.000000282 -0.000000154 21 6 0.000000444 -0.000000633 -0.000000077 22 6 -0.000000066 -0.000001127 -0.000000781 23 6 -0.000000175 -0.000001758 -0.000000619 24 6 -0.000000502 -0.000001569 -0.000001503 25 6 -0.000000097 -0.000001232 -0.000000817 26 6 -0.000000437 0.000000421 0.000000082 27 6 -0.000000560 0.000000048 -0.000000242 28 6 -0.000000474 0.000000223 -0.000000165 29 6 -0.000000798 0.000000995 0.000000292 30 6 -0.000000242 0.000001452 0.000000884 31 6 -0.000000251 0.000001308 0.000000745 32 1 0.000001862 -0.000002112 -0.000000726 33 1 0.000001473 0.000000078 0.000000399 34 1 -0.000000588 -0.000000210 -0.000000309 35 1 -0.000000173 0.000001700 0.000000922 36 1 0.000000354 0.000001143 0.000000859 37 1 0.000000816 -0.000000198 0.000000159 38 1 0.000000748 -0.000001307 -0.000000539 39 1 -0.000000846 -0.000002098 -0.000001571 40 1 -0.000000762 -0.000000886 -0.000000744 41 1 -0.000000970 -0.000000242 -0.000000511 42 1 -0.000000810 0.000001036 0.000000323 43 1 -0.000000047 0.000001897 0.000001166 44 1 0.000001264 0.000000665 0.000000878 45 1 0.000001073 0.000000157 0.000000519 46 1 -0.000001621 0.000000636 -0.000000040 47 1 -0.000001637 0.000001692 0.000000428 48 1 -0.000001606 0.000001374 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002799 RMS 0.000000989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000442 RMS 0.000000120 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= -8.19D-12 DEPred=-2.06D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00039 0.00197 0.00224 0.00403 0.00575 Eigenvalues --- 0.00645 0.00774 0.00841 0.01092 0.01393 Eigenvalues --- 0.01472 0.01591 0.01643 0.01739 0.01845 Eigenvalues --- 0.01893 0.01920 0.02014 0.02043 0.02131 Eigenvalues --- 0.02159 0.02176 0.02202 0.02247 0.02308 Eigenvalues --- 0.02355 0.02360 0.02491 0.02558 0.02762 Eigenvalues --- 0.03275 0.03288 0.03670 0.04265 0.04412 Eigenvalues --- 0.04655 0.04690 0.04801 0.05062 0.05176 Eigenvalues --- 0.05455 0.05549 0.05773 0.06295 0.06592 Eigenvalues --- 0.07233 0.07714 0.08168 0.09017 0.10700 Eigenvalues --- 0.11391 0.12035 0.12122 0.13063 0.13326 Eigenvalues --- 0.13649 0.14117 0.14297 0.14671 0.15286 Eigenvalues --- 0.15589 0.15685 0.15839 0.15898 0.16356 Eigenvalues --- 0.16415 0.16976 0.17454 0.18068 0.19339 Eigenvalues --- 0.19780 0.20504 0.20593 0.21335 0.21582 Eigenvalues --- 0.22016 0.22602 0.22643 0.22842 0.23743 Eigenvalues --- 0.24031 0.24118 0.24562 0.25223 0.26512 Eigenvalues --- 0.27014 0.28070 0.28611 0.28803 0.29455 Eigenvalues --- 0.31123 0.31311 0.31992 0.32984 0.33704 Eigenvalues --- 0.34170 0.34405 0.34553 0.34860 0.35122 Eigenvalues --- 0.35300 0.35491 0.35550 0.35616 0.35640 Eigenvalues --- 0.35841 0.35999 0.36205 0.36282 0.36557 Eigenvalues --- 0.36857 0.37282 0.37912 0.38121 0.39361 Eigenvalues --- 0.40356 0.40842 0.41971 0.42581 0.43029 Eigenvalues --- 0.44242 0.44727 0.44998 0.45786 0.47348 Eigenvalues --- 0.47466 0.47558 0.47957 0.48886 0.49556 Eigenvalues --- 0.50830 0.51032 0.52389 0.52854 0.57118 Eigenvalues --- 0.60883 0.63534 1.23965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-7.97080137D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17741 0.19070 0.00387 0.45555 0.17248 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.634442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992569 7.929260 6.676433 2 9 0 -2.010212 10.812059 2.836345 3 9 0 2.406611 9.472999 -0.004673 4 8 0 1.072762 8.393410 4.466312 5 7 0 1.119684 11.166053 5.085619 6 7 0 2.149014 10.902428 5.922050 7 7 0 2.709430 12.540062 4.466604 8 7 0 -0.511090 7.358967 6.486016 9 7 0 3.787748 4.282286 11.980718 10 6 0 3.073327 11.750902 5.512026 11 6 0 1.474226 12.137619 4.226542 12 6 0 -0.104098 10.395686 5.143557 13 6 0 -0.064840 9.168875 4.191192 14 6 0 -1.365204 8.318845 4.371058 15 6 0 -1.373254 7.103139 3.433100 16 6 0 -1.498676 7.859553 5.799543 17 6 0 -2.208916 7.238182 8.040449 18 6 0 -0.890676 7.009087 7.765406 19 6 0 2.996804 4.745333 11.270054 20 6 0 0.109858 6.431287 8.681857 21 6 0 -0.108044 6.401636 10.064626 22 6 0 0.832820 5.846570 10.917012 23 6 0 2.017085 5.317946 10.390767 24 6 0 2.250658 5.350216 9.011745 25 6 0 1.300420 5.904103 8.168144 26 6 0 0.060049 9.652961 2.749174 27 6 0 1.185041 9.327084 1.993790 28 6 0 1.309002 9.802146 0.698347 29 6 0 0.347643 10.602822 0.104263 30 6 0 -0.780355 10.934229 0.846549 31 6 0 -0.902603 10.458342 2.140681 32 1 0 4.042176 11.806832 5.987717 33 1 0 0.810156 12.515914 3.462753 34 1 0 0.910082 7.951515 5.318847 35 1 0 -2.220230 8.956010 4.134771 36 1 0 -2.757173 7.025079 8.945920 37 1 0 -1.010829 6.829963 10.485968 38 1 0 0.658627 5.829030 11.986659 39 1 0 3.169318 4.941148 8.607091 40 1 0 1.475264 5.925638 7.098991 41 1 0 1.959305 8.707851 2.426217 42 1 0 0.479447 10.957094 -0.910803 43 1 0 -1.564426 11.557487 0.433574 44 1 0 -0.944006 11.046227 4.897747 45 1 0 -0.211451 10.060709 6.175614 46 1 0 -0.493077 6.482666 3.614040 47 1 0 -2.269027 6.500636 3.600159 48 1 0 -1.365166 7.425121 2.389386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901207 0.000000 3 F 8.727625 5.419667 0.000000 4 O 4.650482 4.243982 4.788984 0.000000 5 N 5.469747 3.870503 5.516673 2.841354 0.000000 6 N 5.987044 5.179662 6.102104 3.093973 1.352271 7 N 7.658696 5.283820 5.430552 4.457960 2.190519 8 N 2.553278 5.243215 7.423688 2.767284 4.372006 9 N 9.349254 12.644122 13.133950 8.985476 10.101841 10 C 7.263325 5.820916 6.005608 4.045804 2.083409 11 C 6.607912 3.978826 5.086523 3.773296 1.344490 12 C 4.095879 3.021566 5.801662 2.419250 1.447227 13 C 4.035425 2.884464 4.879123 1.403986 2.488336 14 C 2.848657 2.997916 5.891153 2.440965 3.846018 15 C 3.718045 3.810239 5.632219 2.952172 5.045079 16 C 1.733640 4.214203 7.179373 2.945302 4.277667 17 C 1.718209 6.316231 9.540518 4.987827 5.936225 18 C 2.539791 6.325473 8.793014 4.081111 5.338836 19 C 8.192151 11.532685 12.240042 7.956212 9.110239 20 C 3.986314 7.606304 9.485931 4.748466 6.030811 21 C 4.704676 8.678602 10.823472 6.058267 6.999822 22 C 6.078957 9.901318 11.615120 6.939416 7.898375 23 C 6.761056 10.172202 11.201847 6.741617 7.946716 24 C 6.292581 9.280210 9.915516 5.595483 7.107569 25 C 4.975562 7.967208 8.986413 4.466771 6.101044 26 C 5.264312 2.374255 3.622487 2.358097 2.978464 27 C 6.429111 3.622801 2.346781 2.645320 3.597984 28 C 7.599258 4.075309 1.344366 4.029628 4.598286 29 C 7.842089 3.614904 2.351110 4.943154 5.072197 30 C 6.921797 2.342384 3.607842 4.795048 4.651194 31 C 5.597968 1.354939 4.065015 3.684369 3.641862 32 H 8.062104 6.895804 6.635554 4.773211 3.124954 33 H 6.769479 3.354099 4.881705 4.251015 2.133453 34 H 4.132096 4.782640 5.735362 0.973936 3.229796 35 H 2.847941 2.274849 6.229762 3.357118 4.116240 36 H 2.454288 7.226761 10.619326 6.050423 6.861458 37 H 4.432641 8.681739 11.345399 6.559114 7.246001 38 H 6.777957 10.755534 12.654090 7.956329 8.736174 39 H 7.115132 9.726080 9.761244 5.784437 7.439839 40 H 4.914731 7.361780 7.994575 3.630827 5.625127 41 H 6.572030 4.511426 2.587424 2.246512 3.717545 42 H 8.876306 4.501172 2.595683 5.986473 6.034123 43 H 7.360496 2.554935 4.506250 5.764471 5.385090 44 H 4.132289 2.332596 6.142914 3.360198 2.075685 45 H 3.539563 3.866624 6.737625 2.711237 2.044944 46 H 4.209316 4.652972 5.517732 2.613267 5.167268 47 H 3.468132 4.386202 6.609943 3.937051 5.954500 48 H 4.613173 3.476666 4.914430 3.345848 5.238199 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466579 6.426003 0.000000 9 N 9.122455 11.216752 7.624810 0.000000 10 C 1.319993 1.359449 5.752025 9.906291 0.000000 11 C 2.203585 1.321106 5.646434 11.277672 2.087857 12 C 2.437079 3.601744 3.345070 9.963277 3.473962 13 C 3.301853 4.374624 2.956539 9.969850 4.273121 14 C 4.629277 5.867746 2.474656 10.037611 5.725503 15 C 5.747681 6.877250 3.182619 10.375689 6.759860 16 C 4.751815 6.433665 1.302750 8.885383 6.010697 17 C 6.075020 8.066748 2.305096 7.760349 7.393217 18 C 5.272171 7.377977 1.379617 6.862357 6.578439 19 C 8.199373 10.350233 6.482548 1.159762 9.068558 20 C 5.636115 7.864049 2.463308 5.387724 6.865004 21 C 6.520152 8.772474 3.726310 4.831174 7.711157 22 C 7.227981 9.483262 4.871054 3.508569 8.312333 23 C 7.153551 9.366644 5.079815 2.595338 8.142524 24 C 6.354810 8.518372 4.247545 3.509689 7.341227 25 C 5.545115 7.728043 2.868406 4.832474 6.662073 26 C 3.999011 4.278334 4.421832 11.311998 4.595058 27 C 4.340759 4.331490 5.189454 11.487506 4.671029 28 C 5.404009 4.863861 6.540563 12.802535 5.484706 29 C 6.097651 5.325501 7.210186 13.886457 6.163712 30 C 5.860284 5.278456 6.682708 13.750841 6.106103 31 C 4.879378 4.773915 5.351760 12.528742 5.370726 32 H 2.099123 2.151190 6.384671 9.622868 1.080776 33 H 3.231720 2.148381 6.122083 12.215334 3.147492 34 H 3.256792 5.001873 1.932130 8.131711 4.376333 35 H 5.106193 6.103859 3.316633 10.931531 6.142476 36 H 6.946100 8.964545 3.347760 7.718089 8.253470 37 H 6.884688 9.092761 4.065612 5.634827 8.101609 38 H 8.046124 10.285668 5.828037 3.490537 9.100561 39 H 6.617199 8.665946 4.887761 3.492551 7.480735 40 H 5.158252 7.225180 2.525029 5.646188 6.245475 41 H 4.131950 4.405872 4.940071 10.687250 4.474754 42 H 7.034083 6.032837 8.284962 14.889231 6.972165 43 H 6.658987 5.957905 7.441044 14.659838 6.880178 44 H 3.261387 3.970519 4.038056 10.876988 4.124666 45 H 2.518845 4.195170 2.735972 9.114987 3.753248 46 H 5.642859 6.904706 3.002744 9.652380 6.638969 47 H 6.654776 7.874671 3.486437 10.575413 7.730542 48 H 6.076253 6.861472 4.185236 11.332413 6.939992 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344161 1.553578 0.000000 14 C 4.760912 2.549590 1.563921 0.000000 15 C 5.838122 3.921387 2.560061 1.535503 0.000000 16 C 5.441905 2.967682 2.521310 1.506431 2.487558 17 C 7.219135 4.774104 4.810553 3.917156 4.684467 18 C 6.664695 4.354521 4.256959 3.669093 4.360115 19 C 10.323527 8.892471 8.891101 8.910288 9.277634 20 C 7.367059 5.318063 5.262222 4.931700 5.495493 21 C 8.335965 6.337931 6.492820 6.137822 6.787489 22 C 9.206036 7.409794 7.555141 7.334369 7.902826 23 C 9.208709 7.603688 7.589388 7.528756 7.942949 24 C 8.340855 6.779714 6.571257 6.589627 6.879444 25 C 7.377205 5.594203 5.323422 5.230143 5.568381 26 C 3.218080 2.512301 1.526222 2.538054 3.003948 27 C 3.601099 3.567187 2.532945 3.629283 3.682718 28 C 4.234370 4.702024 3.806368 4.779159 4.685937 29 C 4.540701 5.063740 4.350785 5.133803 5.127419 30 C 4.237408 4.383107 3.849035 4.427691 4.660367 31 C 3.580517 3.107861 2.563038 3.125064 3.626188 32 H 3.131378 4.460440 5.201336 6.634711 7.614306 33 H 1.080494 2.855929 3.535380 4.813792 5.836633 34 H 4.362895 2.652029 1.924590 2.492019 3.080488 35 H 4.876481 2.751060 2.166610 1.092191 2.154725 36 H 8.143423 5.732169 5.869579 4.953864 5.684409 37 H 8.574796 6.486747 6.781564 6.303529 7.067455 38 H 10.034088 8.262211 8.511596 8.263924 8.883426 39 H 8.593704 7.243155 6.916185 7.065033 7.216602 40 H 6.843952 5.128297 4.620152 4.608396 4.789501 41 H 3.903816 3.806620 2.724856 3.871187 3.833387 42 H 5.364283 6.108271 5.433629 6.185560 6.095487 43 H 4.894544 5.066190 4.698289 5.102183 5.373538 44 H 2.736694 1.090445 2.190115 2.809523 4.228165 45 H 3.309674 1.090355 2.180549 2.760735 4.197426 46 H 6.018632 4.219295 2.780685 2.169155 1.091988 47 H 6.795578 4.715974 3.511020 2.171881 1.092396 48 H 5.800425 4.242642 2.824541 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613937 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034925 2.503582 3.719741 1.400147 22 C 5.972978 4.411730 3.775513 2.453607 2.420845 23 C 6.316620 5.202921 4.267031 1.435576 2.792386 24 C 5.538277 4.939193 3.764729 2.454094 2.420861 25 C 4.155598 3.756530 2.486783 3.720525 1.399737 26 C 3.866612 6.243153 5.749482 10.262297 6.751177 27 C 4.882596 7.241860 6.556925 10.503523 7.366946 28 C 6.138316 8.535580 7.910947 11.839806 8.748546 29 C 6.585639 8.991098 8.552279 12.884220 9.541140 30 C 5.873821 8.213023 7.955470 12.697197 9.080804 31 C 4.527282 6.847127 6.598109 11.453789 7.747853 32 H 6.805693 8.010145 7.107149 8.880353 7.184567 33 H 5.698507 7.610818 7.192412 11.230196 8.046871 34 H 2.457975 4.200490 3.180653 7.074664 3.776412 35 H 2.119982 4.266777 4.328942 9.790787 5.699081 36 H 3.489964 1.079757 2.208547 6.611133 2.939758 37 H 4.822927 2.753655 2.729098 4.584931 2.160948 38 H 6.859838 5.077507 4.648854 2.674882 3.403759 39 H 6.179772 5.875615 4.633395 2.675719 3.403880 40 H 3.777950 4.022722 2.686194 4.594123 2.150692 41 H 4.904750 7.145180 6.286106 9.746353 6.909140 42 H 7.650913 10.058952 9.630192 13.903105 10.613135 43 H 6.517105 8.771334 8.654343 13.588214 9.854710 44 H 3.357944 5.096840 4.952254 9.789665 6.060345 45 H 2.577492 3.928630 3.507304 8.031155 4.422352 46 H 2.771908 4.807079 4.203457 8.591400 5.103816 47 H 2.697664 4.501529 4.416748 9.467701 5.611377 48 H 3.440310 5.716763 5.412931 10.250576 6.539005 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788949 2.407746 1.386147 0.000000 26 C 8.007198 9.044300 9.000906 7.907729 6.705050 27 C 8.681516 9.584463 9.342094 8.136505 7.060649 28 C 10.064724 10.967882 10.702917 9.477288 8.425715 29 C 10.819725 11.822558 11.684568 10.514494 9.381467 30 C 10.294142 11.397405 11.421927 10.345949 9.123461 31 C 8.937399 10.064995 10.149491 9.124008 7.869226 32 H 7.941138 8.373926 8.098981 7.351339 6.863942 33 H 9.045011 10.002331 10.063041 9.176796 8.130012 34 H 5.095207 5.981322 5.821127 4.711836 3.530263 35 H 6.793331 8.061546 8.386170 7.534950 6.162566 36 H 2.942460 4.261706 5.272136 5.280896 4.280839 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157194 3.407922 3.872801 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872502 3.390966 2.142656 1.083569 41 H 8.242442 9.030476 8.656145 7.397822 6.423773 42 H 11.897789 12.889512 12.723593 11.533916 10.422763 43 H 11.020936 12.176364 12.284331 11.254781 9.999583 44 H 6.997693 8.150159 8.470805 7.718510 6.494181 45 H 5.340780 6.428867 6.725154 6.024481 4.851114 46 H 6.462576 7.449566 7.319940 6.160012 4.928614 47 H 6.816817 7.974058 8.116765 7.143968 5.827804 48 H 7.844565 8.946697 8.938787 7.825283 6.543156 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384266 32 H 5.566386 5.501256 6.282232 7.050832 7.102805 33 H 3.044397 3.530868 3.905807 3.892723 3.446154 34 H 3.196982 3.608850 4.993294 5.876874 5.635211 35 H 2.757770 4.039476 4.998043 5.054795 4.098658 36 H 7.296723 8.316994 9.605641 10.030704 9.208098 37 H 8.305064 9.120008 10.488709 11.129228 10.479337 38 H 10.015581 10.600515 11.984766 12.809259 12.338386 39 H 8.135350 8.179825 9.467751 10.597853 10.570854 40 H 5.900566 6.141428 7.484865 8.489629 8.322669 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750579 3.990145 4.925316 4.984220 4.056048 45 H 3.461280 4.469457 5.690262 6.121092 5.430066 46 H 3.332373 3.678587 4.771551 5.477320 5.249566 47 H 4.010726 4.743397 5.667696 5.991342 5.427270 48 H 2.669074 3.205856 3.957402 4.272386 3.877652 31 32 33 34 35 31 C 0.000000 32 H 6.408506 0.000000 33 H 2.985803 4.162233 0.000000 34 H 4.435172 5.012072 4.928367 0.000000 35 H 2.823037 7.125891 4.723110 3.494267 0.000000 36 H 7.844616 8.823110 8.540505 5.240487 5.211906 37 H 9.100586 8.398592 9.218002 5.625559 6.805912 38 H 10.991417 9.119749 10.834867 7.001992 8.928492 39 H 9.425202 7.400042 9.455524 4.997900 8.072669 40 H 7.126324 6.512481 7.556211 2.755453 5.623738 41 H 3.366938 5.160069 4.110510 3.168630 4.522085 42 H 3.386794 7.810548 4.654813 6.930187 6.062211 43 H 2.135496 7.895863 3.966504 6.556837 4.571282 44 H 2.819350 5.160287 2.701161 3.632108 2.565129 45 H 4.112965 4.601912 3.798858 2.537831 3.069299 46 H 4.259636 7.385770 6.174252 2.651932 3.061315 47 H 4.434031 8.584138 6.758981 3.894313 2.513374 48 H 3.078351 7.834968 5.639177 3.746410 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726977 2.457849 0.000000 39 H 6.291332 4.956957 4.302718 0.000000 40 H 4.746939 4.297682 4.956362 2.472530 0.000000 41 H 8.220913 8.792482 10.068834 7.338623 5.459837 42 H 11.094658 12.212310 13.880694 11.576585 9.511256 43 H 9.717273 11.122346 13.085524 11.532157 9.240412 44 H 5.987062 7.000683 8.946522 8.243219 6.076082 45 H 4.834289 5.445721 7.241021 6.599362 4.560312 46 H 5.818014 6.900151 8.476698 6.381221 4.040982 47 H 5.393560 7.007559 8.908176 7.554930 5.156759 48 H 6.714601 8.126156 9.937348 8.086503 5.700603 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472770 5.981088 4.535983 0.000000 45 H 4.538764 7.176221 6.086206 1.772238 0.000000 46 H 3.518032 6.437430 6.084156 4.762072 4.409463 47 H 4.912100 6.911071 6.007950 4.909360 4.851877 48 H 3.563546 5.173845 4.576172 4.425117 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729780 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5053142954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4628598682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000012 -0.000004 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3210 2713. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3633 3493. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000015 0.000001712 0.000000825 2 9 0.000000534 0.000001644 0.000001177 3 9 -0.000001234 -0.000000178 -0.000000577 4 8 -0.000000398 -0.000000354 -0.000000239 5 7 0.000000780 0.000000077 -0.000000200 6 7 0.000001566 -0.000000994 -0.000000161 7 7 0.000001705 -0.000001146 -0.000000115 8 7 -0.000000481 0.000000366 0.000000308 9 7 0.000000236 -0.000003272 -0.000001732 10 6 0.000002178 -0.000001574 0.000000032 11 6 0.000001531 -0.000000594 0.000000117 12 6 0.000000832 0.000000109 0.000000378 13 6 -0.000000089 0.000000486 0.000000076 14 6 -0.000000541 0.000001170 0.000000687 15 6 -0.000001471 0.000001293 0.000000143 16 6 -0.000000264 0.000000820 0.000000638 17 6 0.000000270 0.000000819 0.000000237 18 6 0.000000333 0.000000228 0.000000030 19 6 -0.000000577 -0.000002084 -0.000001874 20 6 -0.000000093 -0.000000416 -0.000000432 21 6 0.000000550 -0.000000540 -0.000000161 22 6 0.000000539 -0.000001237 -0.000000717 23 6 -0.000000182 -0.000001904 -0.000001133 24 6 -0.000000468 -0.000001754 -0.000000889 25 6 -0.000000677 -0.000000997 -0.000000717 26 6 -0.000000151 0.000000552 0.000000418 27 6 -0.000000725 0.000000165 -0.000000160 28 6 -0.000000935 0.000000162 -0.000000004 29 6 -0.000000407 0.000000999 0.000000270 30 6 -0.000000405 0.000001443 0.000000846 31 6 -0.000000369 0.000001322 0.000001040 32 1 0.000001944 -0.000002107 -0.000000681 33 1 0.000001403 -0.000000018 0.000000624 34 1 -0.000000365 -0.000000093 -0.000000451 35 1 -0.000000176 0.000001702 0.000000988 36 1 0.000000233 0.000001045 0.000000950 37 1 0.000000765 -0.000000102 0.000000203 38 1 0.000000815 -0.000001257 -0.000000647 39 1 -0.000001010 -0.000002095 -0.000001553 40 1 -0.000000891 -0.000000898 -0.000000752 41 1 -0.000000862 -0.000000293 -0.000000520 42 1 -0.000000805 0.000001085 0.000000325 43 1 -0.000000061 0.000001872 0.000001125 44 1 0.000001412 0.000000800 0.000000910 45 1 0.000000991 0.000000185 0.000000500 46 1 -0.000001714 0.000000766 -0.000000053 47 1 -0.000001679 0.000001691 0.000000497 48 1 -0.000001605 0.000001395 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000000989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000448 RMS 0.000000122 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -6.82D-12 DEPred=-1.63D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00003 0.00073 0.00204 0.00347 Eigenvalues --- 0.00398 0.00661 0.00762 0.00906 0.01171 Eigenvalues --- 0.01341 0.01467 0.01582 0.01629 0.01728 Eigenvalues --- 0.01813 0.01909 0.01937 0.01981 0.02036 Eigenvalues --- 0.02093 0.02153 0.02178 0.02229 0.02243 Eigenvalues --- 0.02321 0.02363 0.02458 0.02521 0.02763 Eigenvalues --- 0.02957 0.03112 0.03438 0.03617 0.04002 Eigenvalues --- 0.04386 0.04502 0.04723 0.04846 0.05048 Eigenvalues --- 0.05152 0.05500 0.05873 0.06131 0.06492 Eigenvalues --- 0.06590 0.07073 0.08194 0.08455 0.08983 Eigenvalues --- 0.10544 0.11203 0.11757 0.12041 0.13091 Eigenvalues --- 0.13295 0.13644 0.13927 0.14152 0.15159 Eigenvalues --- 0.15288 0.15364 0.15616 0.15890 0.16016 Eigenvalues --- 0.16173 0.16491 0.16891 0.17669 0.18700 Eigenvalues --- 0.19209 0.19398 0.20366 0.20506 0.21336 Eigenvalues --- 0.21573 0.21837 0.22333 0.22457 0.22792 Eigenvalues --- 0.23549 0.23706 0.24146 0.24643 0.24774 Eigenvalues --- 0.26374 0.26917 0.27602 0.28288 0.28694 Eigenvalues --- 0.28942 0.30494 0.31180 0.32001 0.32322 Eigenvalues --- 0.33120 0.34271 0.34473 0.34619 0.34730 Eigenvalues --- 0.35053 0.35184 0.35300 0.35481 0.35590 Eigenvalues --- 0.35612 0.35739 0.35806 0.36023 0.36200 Eigenvalues --- 0.36510 0.36953 0.37068 0.38396 0.39305 Eigenvalues --- 0.39490 0.40201 0.41566 0.42187 0.42515 Eigenvalues --- 0.42952 0.43921 0.44861 0.45856 0.46525 Eigenvalues --- 0.47285 0.47716 0.48608 0.48719 0.49454 Eigenvalues --- 0.49792 0.50450 0.52296 0.52557 0.56088 Eigenvalues --- 0.60144 0.61913 1.17412 Eigenvalue 1 is 7.50D-11 Eigenvector: A84 D52 D2 D80 D92 1 0.19006 -0.18663 -0.17596 -0.16093 0.15771 D74 D56 D17 D108 A85 1 0.15608 0.15115 0.14974 0.14757 0.14674 Eigenvalue 2 is 2.76D-05 Eigenvector: D19 D18 D17 D16 D15 1 0.28544 0.27345 0.24383 0.24285 0.23086 D14 D32 D31 D30 D35 1 0.20124 0.19313 0.18459 0.18391 0.16939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-1.17967973D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03609 0.17877 -0.51346 -0.06685 1.36545 Iteration 1 RMS(Cart)= 0.00029194 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 3.27611 0.00000 0.00000 -0.00004 -0.00004 3.27606 R2 3.24694 0.00000 0.00000 0.00003 0.00003 3.24698 R3 2.56046 0.00000 0.00000 -0.00003 -0.00003 2.56044 R4 2.54048 0.00000 0.00000 -0.00004 -0.00003 2.54045 R5 2.65315 0.00000 0.00000 -0.00003 -0.00003 2.65312 R6 1.84047 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 -0.00003 -0.00003 2.55540 R8 2.54072 0.00000 0.00000 0.00003 0.00003 2.54074 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49653 0.00000 0.00000 0.00002 0.00002 2.49655 R13 2.46184 0.00000 0.00000 0.00002 0.00002 2.46186 R14 2.60710 0.00000 0.00000 -0.00008 -0.00008 2.60702 R15 2.19163 0.00000 0.00000 0.00002 0.00002 2.19165 R16 2.04237 0.00000 0.00000 -0.00002 -0.00002 2.04235 R17 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 R18 2.93584 0.00000 0.00000 0.00004 0.00003 2.93587 R19 2.06064 0.00000 0.00000 -0.00002 -0.00002 2.06062 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00004 0.00004 2.84678 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 0.00003 0.00003 2.06359 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 -0.00002 -0.00002 2.06409 R29 2.58132 0.00000 0.00000 0.00002 0.00003 2.58135 R30 2.04045 0.00000 0.00000 0.00003 0.00003 2.04048 R31 2.78682 0.00000 0.00000 -0.00001 0.00000 2.78681 R32 2.71285 0.00000 0.00000 -0.00002 -0.00002 2.71282 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00003 0.00003 2.61843 R36 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 -0.00002 -0.00002 2.61942 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63372 0.00000 0.00000 0.00002 0.00002 2.63373 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63587 R45 2.61795 0.00000 0.00000 0.00001 0.00001 2.61796 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00001 0.00001 2.61729 R48 2.62746 0.00000 0.00000 0.00004 0.00004 2.62750 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61588 0.00000 0.00000 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00003 -0.00003 1.56312 A2 1.86167 0.00000 0.00000 -0.00008 -0.00008 1.86160 A3 1.91280 0.00000 0.00000 0.00002 0.00002 1.91282 A4 2.11195 0.00000 0.00000 -0.00004 -0.00004 2.11191 A5 2.25651 0.00000 0.00000 0.00003 0.00003 2.25654 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78562 0.00000 0.00000 0.00001 0.00002 1.78564 A8 1.95793 0.00000 0.00000 0.00001 0.00001 1.95794 A9 2.00928 0.00000 0.00000 -0.00001 -0.00001 2.00927 A10 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 -0.00003 -0.00003 1.92895 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00003 0.00004 2.20988 A15 1.95458 0.00000 0.00000 0.00002 0.00002 1.95461 A16 1.90152 0.00000 0.00000 -0.00003 -0.00003 1.90149 A17 1.85947 0.00000 0.00000 0.00002 0.00002 1.85950 A18 1.93091 0.00000 0.00000 0.00004 0.00004 1.93095 A19 1.91785 0.00000 0.00000 -0.00007 -0.00007 1.91778 A20 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A21 1.91400 0.00000 0.00000 0.00004 0.00005 1.91405 A22 1.92941 0.00000 0.00000 0.00003 0.00003 1.92944 A23 1.86924 0.00000 0.00000 0.00001 0.00001 1.86925 A24 1.91526 0.00000 0.00000 -0.00012 -0.00012 1.91514 A25 1.90794 0.00000 0.00000 0.00001 0.00001 1.90795 A26 1.92741 0.00000 0.00000 0.00003 0.00003 1.92744 A27 1.94382 0.00000 0.00000 -0.00002 -0.00002 1.94379 A28 1.92671 0.00000 0.00000 0.00003 0.00003 1.92674 A29 1.88490 0.00000 0.00000 -0.00003 -0.00003 1.88487 A30 1.91494 0.00000 0.00000 -0.00002 -0.00002 1.91491 A31 1.90247 0.00000 0.00000 0.00003 0.00003 1.90250 A32 1.88983 0.00000 0.00000 0.00002 0.00001 1.88985 A33 1.92242 0.00000 0.00000 -0.00003 -0.00004 1.92239 A34 1.92576 0.00000 0.00000 0.00004 0.00004 1.92580 A35 1.92865 0.00000 0.00000 0.00001 0.00001 1.92866 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89886 A37 1.89637 0.00000 0.00000 -0.00002 -0.00002 1.89635 A38 1.89103 0.00000 0.00000 0.00002 0.00002 1.89104 A39 1.98467 0.00000 0.00000 0.00003 0.00003 1.98470 A40 2.14567 0.00000 -0.00001 0.00003 0.00003 2.14569 A41 2.15276 0.00000 0.00000 -0.00006 -0.00005 2.15270 A42 1.92598 0.00000 0.00000 0.00002 0.00002 1.92599 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.24691 0.00000 0.00000 -0.00002 -0.00002 2.24689 A45 1.99294 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08173 0.00000 0.00000 0.00005 0.00005 2.08178 A47 2.20847 0.00000 0.00000 -0.00003 -0.00003 2.20844 A48 2.11348 0.00000 0.00000 0.00003 0.00003 2.11352 A49 2.09043 0.00000 0.00000 -0.00001 -0.00002 2.09041 A50 2.07927 0.00000 0.00000 -0.00002 -0.00002 2.07925 A51 2.10639 0.00000 0.00000 0.00001 0.00001 2.10639 A52 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10005 A53 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A54 2.08813 0.00000 0.00000 0.00001 0.00001 2.08813 A55 2.09954 0.00000 0.00000 0.00003 0.00003 2.09958 A56 2.09548 0.00000 0.00000 -0.00004 -0.00004 2.09544 A57 2.09188 0.00000 0.00000 0.00007 0.00006 2.09194 A58 2.09324 0.00000 0.00000 -0.00004 -0.00004 2.09320 A59 2.09806 0.00000 0.00000 -0.00003 -0.00003 2.09804 A60 2.08823 0.00000 0.00000 0.00002 0.00002 2.08826 A61 2.09526 0.00000 0.00000 -0.00002 -0.00002 2.09524 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00001 0.00001 2.10625 A64 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08503 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 -0.00003 -0.00003 2.13982 A68 2.04390 0.00000 0.00000 0.00003 0.00003 2.04393 A69 2.09309 0.00000 0.00000 0.00001 0.00000 2.09309 A70 2.08862 0.00000 0.00000 -0.00002 -0.00002 2.08860 A71 2.10146 0.00000 0.00000 0.00002 0.00002 2.10148 A72 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 A73 2.07595 0.00000 0.00000 0.00002 0.00002 2.07597 A74 2.13795 0.00000 0.00000 -0.00003 -0.00003 2.13792 A75 2.06227 0.00000 0.00000 0.00002 0.00002 2.06228 A76 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10201 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00001 0.00001 2.08153 A79 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 -0.00002 -0.00002 2.08392 A82 2.05154 0.00000 0.00000 0.00005 0.00005 2.05160 A83 2.14765 0.00000 0.00000 -0.00003 -0.00003 2.14762 A84 3.14119 0.00000 0.00000 0.00021 0.00022 3.14141 A85 3.14225 0.00000 0.00000 0.00015 0.00015 3.14240 D1 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D2 3.12788 0.00000 -0.00001 -0.00020 -0.00021 3.12767 D3 0.00813 0.00000 0.00000 0.00014 0.00014 0.00827 D4 -3.11271 0.00000 0.00000 0.00003 0.00003 -3.11268 D5 1.25632 0.00000 -0.00001 0.00007 0.00006 1.25638 D6 -0.85771 0.00000 -0.00002 0.00017 0.00016 -0.85755 D7 -2.95831 0.00000 -0.00002 0.00011 0.00009 -2.95821 D8 0.00531 0.00000 0.00001 -0.00006 -0.00006 0.00525 D9 3.08616 0.00000 0.00000 0.00002 0.00002 3.08618 D10 -0.00646 0.00000 -0.00001 0.00002 0.00002 -0.00644 D11 -3.14112 0.00000 0.00000 0.00012 0.00011 -3.14101 D12 -3.08078 0.00000 0.00000 -0.00006 -0.00006 -3.08084 D13 0.06774 0.00000 0.00000 0.00003 0.00003 0.06777 D14 -1.58729 0.00000 0.00000 -0.00003 -0.00002 -1.58731 D15 2.55413 0.00000 0.00001 -0.00007 -0.00007 2.55406 D16 0.51006 0.00000 0.00001 -0.00009 -0.00008 0.50999 D17 1.48035 0.00000 0.00000 0.00007 0.00007 1.48042 D18 -0.66141 0.00000 0.00000 0.00002 0.00002 -0.66139 D19 -2.70548 0.00000 0.00000 0.00001 0.00002 -2.70546 D20 -0.00264 0.00000 0.00000 0.00008 0.00008 -0.00256 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13203 D22 -0.00105 0.00000 0.00000 -0.00007 -0.00007 -0.00112 D23 -3.13558 0.00000 -0.00001 0.00001 0.00001 -3.13558 D24 0.00445 0.00000 0.00000 0.00003 0.00003 0.00448 D25 3.13879 0.00000 0.00000 -0.00007 -0.00007 3.13872 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.13605 0.00000 0.00001 0.00012 0.00012 -3.13593 D28 0.01504 0.00000 0.00000 0.00011 0.00011 0.01515 D29 -3.13661 0.00000 0.00000 0.00003 0.00003 -3.13658 D30 0.94803 0.00000 0.00000 0.00004 0.00003 0.94806 D31 3.07057 0.00000 0.00000 0.00003 0.00003 3.07060 D32 -1.09641 0.00000 0.00000 -0.00001 -0.00001 -1.09642 D33 3.07302 0.00000 -0.00001 0.00004 0.00004 3.07306 D34 -1.08762 0.00000 0.00000 0.00003 0.00003 -1.08759 D35 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D36 -1.11494 0.00000 0.00000 0.00004 0.00004 -1.11490 D37 1.00761 0.00000 0.00000 0.00003 0.00003 1.00763 D38 3.12381 0.00000 0.00000 -0.00001 -0.00001 3.12381 D39 -1.04022 0.00000 0.00000 -0.00008 -0.00008 -1.04029 D40 1.09155 0.00000 0.00000 -0.00010 -0.00010 1.09144 D41 -3.12861 0.00000 0.00000 -0.00008 -0.00008 -3.12869 D42 3.12968 0.00000 -0.00001 -0.00007 -0.00008 3.12961 D43 -1.02174 0.00000 -0.00001 -0.00010 -0.00010 -1.02184 D44 1.04129 0.00000 -0.00001 -0.00008 -0.00008 1.04121 D45 1.02523 0.00000 0.00000 -0.00002 -0.00003 1.02520 D46 -3.12620 0.00000 0.00000 -0.00005 -0.00005 -3.12625 D47 -1.06316 0.00000 0.00000 -0.00003 -0.00003 -1.06319 D48 -0.02972 0.00000 0.00000 -0.00011 -0.00011 -0.02983 D49 -3.13886 0.00000 0.00000 -0.00006 -0.00006 -3.13893 D50 2.04277 0.00000 0.00000 -0.00005 -0.00005 2.04272 D51 -1.06638 0.00000 0.00000 0.00000 0.00000 -1.06638 D52 -2.13159 0.00000 0.00000 -0.00017 -0.00017 -2.13176 D53 1.04245 0.00000 0.00000 -0.00013 -0.00012 1.04232 D54 1.00615 0.00000 -0.00001 0.00011 0.00010 1.00626 D55 3.10289 0.00000 -0.00001 0.00010 0.00009 3.10298 D56 -1.08933 0.00000 -0.00001 0.00016 0.00014 -1.08918 D57 -1.13240 0.00000 -0.00002 0.00011 0.00009 -1.13230 D58 0.96434 0.00000 -0.00002 0.00009 0.00008 0.96442 D59 3.05531 0.00000 -0.00002 0.00015 0.00013 3.05544 D60 3.08409 0.00000 -0.00001 0.00008 0.00007 3.08416 D61 -1.10236 0.00000 -0.00001 0.00007 0.00006 -1.10230 D62 0.98861 0.00000 -0.00001 0.00012 0.00011 0.98872 D63 2.36903 0.00000 0.00003 0.00003 0.00007 2.36910 D64 -0.78773 0.00000 0.00003 -0.00009 -0.00007 -0.78779 D65 -1.76548 0.00000 0.00003 0.00001 0.00004 -1.76544 D66 1.36094 0.00000 0.00003 -0.00012 -0.00009 1.36085 D67 0.30902 0.00000 0.00003 0.00004 0.00007 0.30910 D68 -2.84773 0.00000 0.00002 -0.00008 -0.00006 -2.84779 D69 -0.01464 0.00000 0.00000 -0.00017 -0.00017 -0.01481 D70 3.13787 0.00000 0.00000 -0.00009 -0.00008 3.13778 D71 3.10412 0.00000 0.00000 -0.00005 -0.00005 3.10407 D72 -0.02656 0.00000 0.00001 0.00003 0.00004 -0.02652 D73 2.83222 0.00000 0.00001 0.00013 0.00015 2.83236 D74 -0.30737 0.00000 0.00002 0.00013 0.00015 -0.30722 D75 -0.32079 0.00000 0.00001 0.00005 0.00006 -0.32073 D76 2.82281 0.00000 0.00001 0.00005 0.00006 2.82287 D77 3.13209 0.00000 0.00000 -0.00007 -0.00008 3.13201 D78 -0.02835 0.00000 0.00000 -0.00016 -0.00016 -0.02852 D79 -0.01150 0.00000 0.00000 -0.00008 -0.00008 -0.01158 D80 3.11125 0.00000 0.00000 -0.00017 -0.00017 3.11108 D81 -3.13572 0.00000 0.00000 0.00010 0.00011 -3.13562 D82 -0.00036 0.00000 0.00000 0.00010 0.00011 -0.00025 D83 0.00783 0.00000 0.00000 0.00010 0.00011 0.00794 D84 -3.13998 0.00000 0.00001 0.00011 0.00011 -3.13987 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00725 D86 3.13913 0.00000 0.00000 -0.00009 -0.00009 3.13905 D87 -3.11572 0.00000 0.00000 0.00007 0.00006 -3.11566 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00002 0.00002 3.13840 D90 0.00069 0.00000 0.00001 0.00010 0.00010 0.00079 D91 0.00649 0.00000 0.00000 0.00009 0.00009 0.00658 D92 -3.13119 0.00000 0.00000 0.00016 0.00016 -3.13102 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00430 0.00000 -0.00001 -0.00007 -0.00007 -0.00437 D96 3.14028 0.00000 0.00000 -0.00007 -0.00007 3.14021 D97 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D98 -3.13537 0.00000 0.00000 -0.00003 -0.00003 -3.13541 D99 3.13857 0.00000 0.00000 -0.00003 -0.00003 3.13854 D100 0.00323 0.00000 0.00000 -0.00004 -0.00004 0.00319 D101 -3.10930 0.00000 0.00000 -0.00004 -0.00004 -3.10934 D102 0.02669 0.00000 0.00000 -0.00011 -0.00012 0.02657 D103 0.00159 0.00000 0.00000 -0.00009 -0.00009 0.00151 D104 3.13758 0.00000 0.00000 -0.00016 -0.00016 3.13741 D105 -0.02269 0.00000 0.00000 0.00001 0.00001 -0.02269 D106 3.10819 0.00000 0.00000 0.00013 0.00013 3.10831 D107 -3.13281 0.00000 0.00000 0.00006 0.00005 -3.13275 D108 -0.00193 0.00000 0.00000 0.00018 0.00017 -0.00175 D109 3.13944 0.00000 0.00000 -0.00005 -0.00005 3.13939 D110 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00025 D111 0.00350 0.00000 0.00000 0.00003 0.00003 0.00353 D112 -3.13616 0.00000 0.00001 0.00004 0.00005 -3.13611 D113 -3.14057 0.00000 0.00000 0.00008 0.00008 -3.14049 D114 0.00030 0.00000 0.00000 0.00007 0.00007 0.00038 D115 -0.00092 0.00000 -0.00001 0.00006 0.00006 -0.00086 D116 3.13996 0.00000 0.00000 0.00005 0.00005 3.14001 D117 0.00062 0.00000 0.00000 0.00002 0.00002 0.00065 D118 3.14118 0.00000 0.00000 0.00004 0.00005 3.14123 D119 -3.14025 0.00000 0.00000 0.00003 0.00003 -3.14022 D120 0.00031 0.00000 0.00000 0.00005 0.00006 0.00037 D121 3.13189 0.00000 0.00000 -0.00003 -0.00003 3.13186 D122 0.00082 0.00000 0.00000 -0.00015 -0.00015 0.00068 D123 -0.00869 0.00000 0.00000 -0.00005 -0.00005 -0.00875 D124 -3.13976 0.00000 0.00000 -0.00017 -0.00017 -3.13993 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001725 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-2.373019D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992535 7.929595 6.676638 2 9 0 -2.010157 10.811887 2.836187 3 9 0 2.406870 9.472853 -0.004568 4 8 0 1.072772 8.393513 4.466431 5 7 0 1.119597 11.166312 5.085512 6 7 0 2.148840 10.902796 5.922062 7 7 0 2.709310 12.540404 4.466612 8 7 0 -0.511092 7.359138 6.486123 9 7 0 3.787761 4.281373 11.980200 10 6 0 3.073169 11.751271 5.512075 11 6 0 1.474144 12.137883 4.226421 12 6 0 -0.104146 10.395882 5.143447 13 6 0 -0.064793 9.168962 4.191197 14 6 0 -1.365209 8.319041 4.371189 15 6 0 -1.373347 7.103256 3.433322 16 6 0 -1.498686 7.859828 5.799723 17 6 0 -2.208876 7.238250 8.040537 18 6 0 -0.890616 7.009210 7.765474 19 6 0 2.996735 4.744782 11.269849 20 6 0 0.109888 6.431326 8.681900 21 6 0 -0.108051 6.401448 10.064661 22 6 0 0.832780 5.846208 10.916993 23 6 0 2.017033 5.317609 10.390704 24 6 0 2.250667 5.350197 9.011698 25 6 0 1.300495 5.904278 8.168165 26 6 0 0.060136 9.652901 2.749130 27 6 0 1.185206 9.327036 1.993842 28 6 0 1.309185 9.801926 0.698333 29 6 0 0.347726 10.602393 0.104107 30 6 0 -0.780334 10.933811 0.846328 31 6 0 -0.902545 10.458175 2.140553 32 1 0 4.041958 11.807272 5.987856 33 1 0 0.810070 12.516162 3.462606 34 1 0 0.909954 7.951678 5.318967 35 1 0 -2.220185 8.956272 4.134875 36 1 0 -2.757113 7.025051 8.946016 37 1 0 -1.010799 6.829806 10.486044 38 1 0 0.658621 5.828550 11.986645 39 1 0 3.169344 4.941210 8.607013 40 1 0 1.475416 5.926080 7.099040 41 1 0 1.959538 8.708004 2.426441 42 1 0 0.479505 10.956506 -0.911022 43 1 0 -1.564485 11.556872 0.433209 44 1 0 -0.944050 11.046386 4.897571 45 1 0 -0.211535 10.060934 6.175509 46 1 0 -0.493226 6.482710 3.614391 47 1 0 -2.269179 6.500835 3.600361 48 1 0 -1.365122 7.425136 2.389588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901198 0.000000 3 F 8.727757 5.419689 0.000000 4 O 4.650480 4.243899 4.789011 0.000000 5 N 5.469702 3.870457 5.516683 2.841455 0.000000 6 N 5.986907 5.179590 6.102152 3.094073 1.352257 7 N 7.658643 5.283884 5.430727 4.458135 2.190515 8 N 2.553288 5.243158 7.423703 2.767258 4.372120 9 N 9.349316 12.644225 13.133658 8.985409 10.102385 10 C 7.263207 5.820912 6.005705 4.045924 2.083405 11 C 6.607910 3.978865 5.086613 3.773461 1.344504 12 C 4.095856 3.021488 5.801659 2.419291 1.447226 13 C 4.035483 2.884388 4.879130 1.403970 2.488370 14 C 2.848676 2.997745 5.891274 2.440977 3.845968 15 C 3.718024 3.809992 5.632417 2.952215 5.045089 16 C 1.733619 4.214119 7.179485 2.945316 4.277655 17 C 1.718226 6.316299 9.540560 4.987793 5.936377 18 C 2.539831 6.325473 8.792981 4.081038 5.338974 19 C 8.192190 11.532797 12.239897 7.956216 9.110748 20 C 3.986341 7.606331 9.485871 4.748421 6.031054 21 C 4.704698 8.678757 10.823481 6.058288 7.000212 22 C 6.078993 9.901500 11.615111 6.939460 7.898857 23 C 6.761104 10.172319 11.201772 6.741648 7.947186 24 C 6.292612 9.280174 9.915329 5.595414 7.107844 25 C 4.975608 7.967122 8.986231 4.466652 6.101186 26 C 5.264399 2.374224 3.622490 2.358095 2.978515 27 C 6.429225 3.622799 2.346779 2.645336 3.598008 28 C 7.599378 4.075349 1.344348 4.029650 4.598351 29 C 7.842153 3.614936 2.351115 4.943148 5.072296 30 C 6.921825 2.342406 3.607866 4.795025 4.651287 31 C 5.598021 1.354925 4.065051 3.684347 3.641881 32 H 8.061942 6.895789 6.635675 4.773317 3.124940 33 H 6.769520 3.354197 4.881885 4.251225 2.133477 34 H 4.131971 4.782473 5.735395 0.973933 3.229911 35 H 2.848008 2.274646 6.229887 3.357111 4.116082 36 H 2.454323 7.226900 10.619389 6.050404 6.861662 37 H 4.432651 8.681936 11.345444 6.559130 7.246352 38 H 6.778017 10.755785 12.654111 7.956392 8.736695 39 H 7.115164 9.725971 9.760967 5.784326 7.440049 40 H 4.914782 7.361538 7.994276 3.630561 5.625027 41 H 6.572148 4.511396 2.587452 2.246512 3.717450 42 H 8.876364 4.501211 2.595693 5.986476 6.034248 43 H 7.360494 2.554981 4.506267 5.764447 5.385235 44 H 4.132282 2.332569 6.142934 3.360237 2.075654 45 H 3.539449 3.866529 6.737599 2.711215 2.044961 46 H 4.209202 4.652790 5.518005 2.613329 5.167351 47 H 3.468153 4.385912 6.610131 3.937124 5.954506 48 H 4.613215 3.476435 4.914575 3.345797 5.238151 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466646 6.426114 0.000000 9 N 9.123066 11.217336 7.624805 0.000000 10 C 1.319993 1.359454 5.752089 9.906899 0.000000 11 C 2.203600 1.321118 5.646576 11.278238 2.087883 12 C 2.437037 3.601752 3.345176 9.963701 3.473945 13 C 3.301856 4.374714 2.956575 9.969918 4.273154 14 C 4.629206 5.867770 2.474647 10.037575 5.725471 15 C 5.747707 6.877380 3.182539 10.375412 6.759938 16 C 4.751744 6.433678 1.302758 8.885390 6.010651 17 C 6.075074 8.066866 2.305056 7.760394 7.393272 18 C 5.272237 7.378080 1.379575 6.862376 6.578491 19 C 8.199933 10.350767 6.482572 1.159770 9.069107 20 C 5.636318 7.864253 2.463308 5.387748 6.865176 21 C 6.520493 8.772825 3.726331 4.831289 7.711472 22 C 7.228447 9.483725 4.871094 3.508707 8.312776 23 C 7.154051 9.367117 5.079863 2.595334 8.143000 24 C 6.355123 8.518641 4.247550 3.509565 7.341500 25 C 5.545255 7.728157 2.868402 4.832383 6.662170 26 C 3.999052 4.278498 4.421851 11.311991 4.595148 27 C 4.340798 4.331653 5.189474 11.487356 4.671111 28 C 5.404099 4.864108 6.540576 12.802358 5.484861 29 C 6.097775 5.325826 7.210160 13.886350 6.163934 30 C 5.860384 5.278751 6.682669 13.750837 6.106301 31 C 4.879391 4.774069 5.351752 12.528787 5.370806 32 H 2.099119 2.151189 6.384704 9.623511 1.080767 33 H 3.231745 2.148425 6.122256 12.215882 3.147538 34 H 3.256941 5.002060 1.932027 8.131723 4.376494 35 H 5.106014 6.103768 3.316655 10.931569 6.142336 36 H 6.946192 8.964706 3.347730 7.718122 8.253562 37 H 6.884948 9.093058 4.065620 5.634996 8.101850 38 H 8.046608 10.286166 5.828093 3.490747 9.101028 39 H 6.617470 8.666158 4.887756 3.492308 7.480964 40 H 5.158147 7.225057 2.524982 5.646036 6.245328 41 H 4.131866 4.405876 4.940088 10.686990 4.474683 42 H 7.034245 6.033217 8.284932 14.889108 6.972440 43 H 6.659137 5.958272 7.440993 14.659891 6.880443 44 H 3.261314 3.970498 4.038162 10.877457 4.124624 45 H 2.518797 4.195168 2.736040 9.115488 3.753220 46 H 5.642963 6.904939 3.002547 9.651917 6.639135 47 H 6.654807 7.874779 3.486428 10.575171 7.730615 48 H 6.076218 6.861559 4.185131 11.332046 6.940013 11 12 13 14 15 11 C 0.000000 12 C 2.523193 0.000000 13 C 3.344257 1.553597 0.000000 14 C 4.760928 2.549497 1.563920 0.000000 15 C 5.838209 3.921325 2.560045 1.535510 0.000000 16 C 5.441943 2.967661 2.521356 1.506453 2.487561 17 C 7.219315 4.774270 4.810630 3.917142 4.684310 18 C 6.664854 4.354665 4.256991 3.669069 4.359979 19 C 10.324055 8.892874 8.891212 8.910297 9.277455 20 C 7.367311 5.318286 5.262279 4.931694 5.495366 21 C 8.336370 6.338286 6.492965 6.137853 6.787353 22 C 9.206534 7.410209 7.555307 7.334413 7.902689 23 C 9.209193 7.604075 7.589520 7.528792 7.942818 24 C 8.341136 6.779930 6.571268 6.589607 6.879314 25 C 7.377352 5.594322 5.323387 5.230113 5.568277 26 C 3.218220 2.512322 1.526224 2.538083 3.003944 27 C 3.601216 3.567194 2.532953 3.629387 3.682865 28 C 4.234538 4.702056 3.806384 4.779247 4.686039 29 C 4.540928 5.063772 4.350770 5.133793 5.127351 30 C 4.237628 4.383130 3.849004 4.427612 4.660188 31 C 3.580631 3.107844 2.563013 3.125010 3.626071 32 H 3.131394 4.460407 5.201353 6.634669 7.614391 33 H 1.080510 2.855977 3.535530 4.813854 5.836756 34 H 4.363059 2.652045 1.924521 2.491908 3.080412 35 H 4.876382 2.750876 2.166593 1.092196 2.154757 36 H 8.143657 5.732387 5.869689 4.953872 5.684252 37 H 8.575168 6.487084 6.781717 6.303561 7.067326 38 H 10.034632 8.262669 8.511798 8.263995 8.883305 39 H 8.593916 7.243306 6.916138 7.064993 7.216479 40 H 6.843861 5.128205 4.619965 4.608316 4.789434 41 H 3.903794 3.806553 2.724841 3.871341 3.833686 42 H 5.364539 6.108317 5.433618 6.185543 6.095402 43 H 4.894824 5.066244 4.698261 5.102053 5.373259 44 H 2.736689 1.090435 2.190155 2.809425 4.228072 45 H 3.309709 1.090355 2.180514 2.760567 4.197291 46 H 6.018813 4.219279 2.780685 2.169149 1.092005 47 H 6.795640 4.715917 3.511026 2.171913 1.092395 48 H 5.800463 4.242538 2.824460 2.173892 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431456 0.000000 18 C 2.226540 1.365990 0.000000 19 C 7.735284 6.613941 5.702611 0.000000 20 C 3.596537 2.537545 1.474718 4.227978 0.000000 21 C 4.717037 3.034927 2.503606 3.719774 1.400150 22 C 5.973011 4.411740 3.775545 2.453640 2.420863 23 C 6.316666 5.202927 4.267055 1.435564 2.792414 24 C 5.538293 4.939172 3.764711 2.454056 2.420855 25 C 4.155612 3.756521 2.486765 3.720499 1.399732 26 C 3.866671 6.243231 5.749499 10.262353 6.751205 27 C 4.882694 7.241915 6.556912 10.503475 7.366923 28 C 6.138409 8.535640 7.910934 11.839742 8.748520 29 C 6.585662 8.991140 8.552252 12.884202 9.541116 30 C 5.873799 8.213071 7.955454 12.697249 9.080807 31 C 4.527285 6.847206 6.598124 11.453877 7.747887 32 H 6.805619 8.010143 7.107153 8.880919 7.184696 33 H 5.698589 7.611034 7.192602 11.230712 8.047143 34 H 2.457867 4.200360 3.180518 7.074732 3.776360 35 H 2.120015 4.266840 4.328979 9.790851 5.699125 36 H 3.489936 1.079773 2.208561 6.611096 2.939721 37 H 4.822923 2.753674 2.729126 4.584976 2.160940 38 H 6.859889 5.077554 4.648911 2.674907 3.403790 39 H 6.179783 5.875588 4.633366 2.675645 3.403870 40 H 3.777948 4.022712 2.686151 4.594076 2.150671 41 H 4.904869 7.145203 6.286060 9.746219 6.909069 42 H 7.650931 10.058987 9.630159 13.903078 10.613106 43 H 6.517049 8.771384 8.654331 13.588306 9.854727 44 H 3.357924 5.097050 4.952426 9.790094 6.060587 45 H 2.577371 3.928771 3.507444 8.031611 4.422597 46 H 2.771837 4.806773 4.203167 8.591057 5.103532 47 H 2.697724 4.501398 4.416679 9.467557 5.611313 48 H 3.440321 5.716649 5.412790 10.250323 6.538845 21 22 23 24 25 21 C 0.000000 22 C 1.385613 0.000000 23 C 2.407694 1.399590 0.000000 24 C 2.788801 2.426227 1.399037 0.000000 25 C 2.414100 2.788940 2.407756 1.386139 0.000000 26 C 8.007323 9.044439 9.000991 7.907682 6.704968 27 C 8.681572 9.584518 9.342094 8.136385 7.060511 28 C 10.064786 10.967939 10.702906 9.477148 8.425564 29 C 10.819811 11.822651 11.684588 10.514368 9.381315 30 C 10.294267 11.397549 11.422000 10.345868 9.123340 31 C 8.937547 10.065162 10.149598 9.123969 7.869146 32 H 7.941401 8.374336 8.099452 7.351610 6.864015 33 H 9.045430 10.002834 10.063521 9.177080 8.130178 34 H 5.095209 5.981375 5.821207 4.711844 3.530197 35 H 6.793423 8.061651 8.386255 7.534965 6.162571 36 H 2.942410 4.261661 5.272092 5.280844 4.280814 37 H 1.084439 2.133534 3.385793 3.872996 3.401654 38 H 2.147096 1.083882 2.157168 3.407894 3.872794 39 H 3.872771 3.408014 2.156630 1.083978 2.147717 40 H 3.395328 3.872483 3.390964 2.142643 1.083559 41 H 8.242423 9.030445 8.656071 7.397651 6.423597 42 H 11.897873 12.889604 12.723606 11.533780 10.422603 43 H 11.021092 12.176547 12.284436 11.254718 9.999473 44 H 6.998083 8.150609 8.471210 7.718732 6.494308 45 H 5.341165 6.429322 6.725586 6.024736 4.851257 46 H 6.462271 7.449257 7.319650 6.159745 4.928374 47 H 6.816710 7.973945 8.116674 7.143917 5.827803 48 H 7.844419 8.946531 8.938595 7.825065 6.542971 26 27 28 29 30 26 C 0.000000 27 C 1.393711 0.000000 28 C 2.405847 1.385365 0.000000 29 C 2.824959 2.428787 1.385010 0.000000 30 C 2.442904 2.786012 2.380999 1.390414 0.000000 31 C 1.394843 2.379013 2.720737 2.393970 1.384263 32 H 5.566468 5.501341 6.282398 7.051070 7.103010 33 H 3.044620 3.531079 3.906072 3.893044 3.446466 34 H 3.196938 3.608854 4.993302 5.876832 5.635130 35 H 2.757797 4.039576 4.998140 5.054798 4.098582 36 H 7.296840 8.317075 9.605732 10.030791 9.208203 37 H 8.305215 9.120092 10.488809 11.129359 10.479508 38 H 10.015764 10.600604 11.984863 12.809409 12.338596 39 H 8.135232 8.179627 9.467522 10.597638 10.570689 40 H 5.900332 6.141153 7.484575 8.489327 8.322390 41 H 2.145853 1.081634 2.146155 3.402922 3.867541 42 H 3.907937 3.404618 2.147428 1.083166 2.162403 43 H 3.409984 3.868920 3.377588 2.162381 1.083404 44 H 2.750634 3.990180 4.925378 4.984287 4.056112 45 H 3.461267 4.469433 5.690267 6.121101 5.430066 46 H 3.332416 3.678791 4.771716 5.477324 5.249467 47 H 4.010713 4.743531 5.667773 5.991223 5.427028 48 H 2.669001 3.205933 3.957447 4.272263 3.877426 31 32 33 34 35 31 C 0.000000 32 H 6.408582 0.000000 33 H 2.985999 4.162272 0.000000 34 H 4.435087 5.012232 4.928546 0.000000 35 H 2.822979 7.125741 4.723051 3.494146 0.000000 36 H 7.844749 8.823136 8.540777 5.240372 5.212003 37 H 9.100769 8.398763 9.218399 5.625529 6.806013 38 H 10.991642 9.120173 10.835420 7.002055 8.928631 39 H 9.425088 7.400287 9.455738 4.997900 8.072655 40 H 7.126091 6.512319 7.556157 2.755259 5.623682 41 H 3.366950 5.160001 4.110594 3.168653 4.522219 42 H 3.386813 7.810851 4.655150 6.930155 6.062206 43 H 2.135491 7.896139 3.966863 6.556745 4.571148 44 H 2.819373 5.160227 2.701167 3.632097 2.564918 45 H 4.112927 4.601860 3.798903 2.537787 3.069062 46 H 4.259585 7.385946 6.174477 2.651860 3.061339 47 H 4.433877 8.584222 6.759061 3.894283 2.513419 48 H 3.078201 7.834996 5.639270 3.746262 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336540 0.000000 38 H 4.726974 2.457901 0.000000 39 H 6.291281 4.956930 4.302676 0.000000 40 H 4.746932 4.297648 4.956345 2.472518 0.000000 41 H 8.220948 8.792481 10.068820 7.338381 5.459547 42 H 11.094739 12.212443 13.880844 11.576356 9.510947 43 H 9.717389 11.122554 13.085785 11.532007 9.240136 44 H 5.987340 7.001074 8.947030 8.243370 6.076003 45 H 4.834486 5.446074 7.241515 6.599555 4.560233 46 H 5.817692 6.899853 8.476398 6.380981 4.040812 47 H 5.393414 7.007452 8.908072 7.554901 5.156849 48 H 6.714496 8.126042 9.937209 8.086262 5.700417 41 42 43 44 45 41 H 0.000000 42 H 4.287764 0.000000 43 H 4.950531 2.518986 0.000000 44 H 4.472732 5.981165 4.536084 0.000000 45 H 4.538666 7.176246 6.086240 1.772236 0.000000 46 H 3.518410 6.437423 6.083965 4.762030 4.409349 47 H 4.912405 6.910921 6.007574 4.909252 4.851762 48 H 3.563772 5.173707 4.575850 4.425012 4.755143 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774404 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320379 0.0729758 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4922337588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4497798600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000392 0.000083 -0.000107 Rot= 1.000000 -0.000003 -0.000004 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3643 3537. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543456 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 0.000006240 -0.000014811 0.000010750 2 9 -0.000009203 0.000009633 -0.000002278 3 9 0.000006491 -0.000003896 -0.000007574 4 8 -0.000002867 0.000002450 0.000004519 5 7 -0.000006447 0.000003601 -0.000000510 6 7 0.000013294 -0.000007980 -0.000004818 7 7 -0.000003024 -0.000007778 -0.000007659 8 7 0.000005963 0.000014658 -0.000023337 9 7 -0.000015495 0.000011320 -0.000007177 10 6 -0.000010726 0.000010199 -0.000002939 11 6 0.000003930 -0.000003656 0.000013685 12 6 0.000014239 -0.000005745 -0.000003991 13 6 -0.000013766 0.000021738 0.000001256 14 6 -0.000004793 -0.000005377 -0.000001698 15 6 0.000010333 -0.000006673 0.000011696 16 6 0.000015948 0.000002744 -0.000023309 17 6 -0.000001687 0.000010609 0.000016399 18 6 -0.000031869 -0.000009024 0.000024349 19 6 0.000019170 -0.000024772 0.000005222 20 6 0.000004628 -0.000002694 0.000002913 21 6 0.000007647 0.000000467 0.000004529 22 6 -0.000002712 0.000003294 -0.000001563 23 6 -0.000007151 0.000012928 -0.000007733 24 6 0.000005875 -0.000006066 0.000000148 25 6 -0.000002978 -0.000002758 -0.000000168 26 6 0.000008755 0.000000683 0.000007031 27 6 -0.000004738 0.000004355 0.000006045 28 6 -0.000019557 0.000009135 0.000012214 29 6 -0.000007187 0.000001471 0.000006652 30 6 0.000008634 0.000001864 -0.000008101 31 6 0.000009039 -0.000013864 -0.000010715 32 1 0.000007688 -0.000001688 0.000001366 33 1 0.000011489 -0.000005662 0.000006341 34 1 0.000009175 -0.000007967 0.000005294 35 1 0.000001341 -0.000004881 0.000002269 36 1 0.000004604 0.000005599 -0.000008738 37 1 -0.000002447 -0.000003553 0.000002304 38 1 -0.000005639 -0.000002128 -0.000003138 39 1 0.000001471 -0.000002809 -0.000003898 40 1 0.000000608 -0.000004089 -0.000008003 41 1 -0.000002752 -0.000003569 -0.000004159 42 1 -0.000002228 0.000000711 0.000002535 43 1 0.000001405 0.000005152 0.000000843 44 1 -0.000006112 -0.000000695 -0.000002673 45 1 0.000003184 0.000006061 0.000002638 46 1 -0.000010738 0.000005869 -0.000002633 47 1 -0.000002998 0.000003147 0.000001286 48 1 -0.000004041 0.000004447 -0.000005473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031869 RMS 0.000008784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031031 RMS 0.000005833 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= 2.45D-08 DEPred=-2.37D-10 R=-1.03D+02 Trust test=-1.03D+02 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00007 0.00211 0.00228 0.00374 Eigenvalues --- 0.00430 0.00654 0.00787 0.00889 0.00954 Eigenvalues --- 0.01346 0.01436 0.01515 0.01616 0.01687 Eigenvalues --- 0.01768 0.01873 0.01922 0.01970 0.02014 Eigenvalues --- 0.02099 0.02108 0.02182 0.02227 0.02264 Eigenvalues --- 0.02297 0.02332 0.02390 0.02500 0.02599 Eigenvalues --- 0.02915 0.03216 0.03433 0.03725 0.04101 Eigenvalues --- 0.04299 0.04440 0.04758 0.04838 0.04957 Eigenvalues --- 0.05067 0.05368 0.05678 0.05904 0.06287 Eigenvalues --- 0.06858 0.07380 0.07689 0.08484 0.09245 Eigenvalues --- 0.10960 0.11383 0.11824 0.12173 0.12958 Eigenvalues --- 0.13296 0.13620 0.13892 0.14105 0.15104 Eigenvalues --- 0.15253 0.15467 0.15660 0.15785 0.15978 Eigenvalues --- 0.16074 0.16379 0.17191 0.17390 0.18058 Eigenvalues --- 0.19015 0.19844 0.20226 0.20615 0.21133 Eigenvalues --- 0.21468 0.21847 0.22364 0.22394 0.23048 Eigenvalues --- 0.23336 0.23557 0.24176 0.24683 0.24969 Eigenvalues --- 0.26116 0.27216 0.27585 0.28718 0.29433 Eigenvalues --- 0.29879 0.30532 0.31373 0.32015 0.32496 Eigenvalues --- 0.33448 0.33798 0.34390 0.34520 0.34654 Eigenvalues --- 0.34825 0.34999 0.35402 0.35511 0.35565 Eigenvalues --- 0.35594 0.35673 0.35781 0.35920 0.36036 Eigenvalues --- 0.36398 0.36850 0.37314 0.38635 0.39262 Eigenvalues --- 0.39634 0.40338 0.41105 0.42367 0.42865 Eigenvalues --- 0.43208 0.43500 0.45256 0.45632 0.46275 Eigenvalues --- 0.46586 0.47520 0.48054 0.48484 0.49217 Eigenvalues --- 0.50115 0.50298 0.52185 0.52624 0.56270 Eigenvalues --- 0.60187 0.61519 1.14169 Eigenvalue 1 is 1.29D-09 Eigenvector: D7 D17 D19 D5 D6 1 0.26758 -0.25085 -0.22740 0.22716 0.20407 D18 D67 D4 D65 D71 1 -0.20359 -0.18976 0.18803 -0.18611 -0.17394 Eigenvalue 2 is 6.59D-05 Eigenvector: D63 D65 D67 D75 D76 1 0.24785 0.23885 0.23674 -0.20183 -0.19605 D6 D16 D31 D7 D15 1 -0.19098 -0.17679 -0.17611 -0.17353 -0.17224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-1.66190327D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00603 0.37014 0.18286 0.39794 0.04303 Iteration 1 RMS(Cart)= 0.00025093 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 3.27606 0.00001 0.00004 0.00000 0.00004 3.27611 R2 3.24698 -0.00001 -0.00003 0.00000 -0.00003 3.24695 R3 2.56044 0.00001 0.00003 0.00000 0.00003 2.56047 R4 2.54045 0.00001 0.00003 0.00000 0.00003 2.54048 R5 2.65312 0.00001 0.00003 0.00000 0.00003 2.65315 R6 1.84047 0.00001 0.00001 0.00000 0.00001 1.84048 R7 2.55540 0.00001 0.00003 0.00000 0.00003 2.55542 R8 2.54074 -0.00001 -0.00003 0.00001 -0.00002 2.54073 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 -0.00001 -0.00001 2.49442 R11 2.56900 -0.00001 -0.00001 0.00000 -0.00001 2.56899 R12 2.49655 -0.00001 -0.00002 0.00000 -0.00003 2.49652 R13 2.46186 -0.00001 -0.00002 0.00000 -0.00001 2.46184 R14 2.60702 0.00003 0.00008 0.00000 0.00008 2.60710 R15 2.19165 -0.00002 -0.00002 0.00000 -0.00001 2.19164 R16 2.04235 0.00001 0.00002 0.00000 0.00002 2.04237 R17 2.04187 -0.00001 -0.00003 0.00000 -0.00003 2.04184 R18 2.93587 -0.00001 -0.00003 0.00001 -0.00003 2.93584 R19 2.06062 0.00001 0.00002 0.00000 0.00002 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00001 0.00000 0.00002 0.00002 2.95540 R22 2.88414 0.00000 -0.00001 0.00002 0.00001 2.88416 R23 2.90169 0.00000 -0.00001 -0.00001 -0.00002 2.90167 R24 2.84678 -0.00001 -0.00004 0.00000 -0.00004 2.84675 R25 2.06395 -0.00001 -0.00001 0.00000 -0.00001 2.06394 R26 2.06359 -0.00001 -0.00003 0.00000 -0.00003 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06409 0.00001 0.00002 0.00000 0.00002 2.06411 R29 2.58135 -0.00001 -0.00003 0.00000 -0.00003 2.58132 R30 2.04048 -0.00001 -0.00003 0.00000 -0.00003 2.04045 R31 2.78681 0.00000 0.00000 -0.00001 0.00000 2.78681 R32 2.71282 0.00001 0.00002 0.00000 0.00002 2.71284 R33 2.64590 0.00000 0.00000 -0.00001 -0.00001 2.64589 R34 2.64511 0.00001 0.00001 0.00001 0.00001 2.64512 R35 2.61843 -0.00001 -0.00003 0.00001 -0.00002 2.61841 R36 2.04929 0.00000 0.00001 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64380 0.00000 0.00000 0.00001 0.00000 2.64380 R40 2.61942 0.00000 0.00002 0.00000 0.00002 2.61944 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63373 -0.00001 -0.00002 0.00001 -0.00001 2.63372 R44 2.63587 0.00001 0.00001 0.00001 0.00002 2.63589 R45 2.61796 0.00000 -0.00001 0.00000 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61729 -0.00001 -0.00001 0.00000 -0.00002 2.61727 R48 2.62750 -0.00002 -0.00004 0.00000 -0.00004 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61588 0.00000 0.00001 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56312 0.00001 0.00003 0.00000 0.00003 1.56315 A2 1.86160 0.00002 0.00008 0.00001 0.00009 1.86168 A3 1.91282 -0.00001 -0.00002 0.00000 -0.00002 1.91279 A4 2.11191 0.00001 0.00004 0.00000 0.00005 2.11196 A5 2.25654 -0.00001 -0.00003 0.00000 -0.00003 2.25651 A6 1.78808 0.00000 -0.00001 0.00000 -0.00001 1.78807 A7 1.78564 0.00000 -0.00001 0.00000 -0.00002 1.78562 A8 1.95794 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00927 0.00000 0.00001 0.00001 0.00002 2.00929 A10 2.12266 0.00000 -0.00001 0.00000 -0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 -0.00001 2.15123 A12 1.92895 0.00001 0.00003 0.00000 0.00003 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00001 2.14433 A14 2.20988 -0.00001 -0.00004 0.00000 -0.00004 2.20984 A15 1.95461 -0.00001 -0.00002 0.00001 -0.00001 1.95460 A16 1.90149 0.00001 0.00003 -0.00001 0.00003 1.90152 A17 1.85950 0.00000 -0.00002 0.00001 -0.00002 1.85948 A18 1.93095 0.00000 -0.00004 -0.00002 -0.00006 1.93089 A19 1.91778 0.00001 0.00007 0.00001 0.00008 1.91785 A20 1.89740 0.00000 -0.00001 0.00000 -0.00001 1.89739 A21 1.91405 -0.00001 -0.00004 0.00001 -0.00003 1.91402 A22 1.92944 0.00000 -0.00003 0.00000 -0.00003 1.92941 A23 1.86925 0.00000 -0.00001 0.00001 0.00000 1.86924 A24 1.91514 0.00001 0.00012 -0.00001 0.00011 1.91524 A25 1.90795 0.00000 -0.00001 0.00000 -0.00001 1.90794 A26 1.92744 0.00000 -0.00003 -0.00001 -0.00004 1.92740 A27 1.94379 0.00000 0.00003 0.00000 0.00002 1.94382 A28 1.92674 0.00000 -0.00003 -0.00001 -0.00004 1.92670 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91491 0.00000 0.00002 0.00000 0.00003 1.91494 A31 1.90250 0.00000 -0.00003 0.00000 -0.00003 1.90247 A32 1.88985 0.00000 -0.00001 0.00001 0.00000 1.88984 A33 1.92239 0.00000 0.00004 0.00001 0.00005 1.92243 A34 1.92580 0.00000 -0.00004 -0.00001 -0.00004 1.92576 A35 1.92866 0.00000 -0.00001 -0.00001 -0.00002 1.92864 A36 1.89886 0.00000 0.00001 0.00000 0.00001 1.89887 A37 1.89635 0.00000 0.00002 0.00000 0.00002 1.89637 A38 1.89104 0.00000 -0.00002 0.00000 -0.00002 1.89103 A39 1.98470 -0.00001 -0.00003 0.00000 -0.00003 1.98467 A40 2.14569 0.00000 -0.00003 0.00002 -0.00001 2.14569 A41 2.15270 0.00001 0.00006 -0.00002 0.00003 2.15274 A42 1.92599 -0.00001 -0.00002 0.00000 -0.00001 1.92598 A43 2.11009 0.00000 -0.00001 -0.00001 -0.00002 2.11007 A44 2.24689 0.00001 0.00002 0.00000 0.00003 2.24691 A45 1.99292 0.00001 0.00002 0.00000 0.00002 1.99294 A46 2.08178 -0.00001 -0.00005 0.00000 -0.00005 2.08173 A47 2.20844 0.00000 0.00003 0.00000 0.00003 2.20847 A48 2.11352 -0.00001 -0.00003 0.00000 -0.00004 2.11348 A49 2.09041 0.00000 0.00001 0.00001 0.00002 2.09043 A50 2.07925 0.00000 0.00002 0.00000 0.00002 2.07927 A51 2.10639 0.00000 -0.00001 0.00000 0.00000 2.10639 A52 2.10005 0.00000 0.00001 0.00000 0.00001 2.10007 A53 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 -0.00001 0.00000 -0.00001 2.08813 A55 2.09958 -0.00001 -0.00003 0.00000 -0.00004 2.09954 A56 2.09544 0.00001 0.00004 0.00000 0.00004 2.09548 A57 2.09194 -0.00001 -0.00006 0.00000 -0.00006 2.09188 A58 2.09320 0.00000 0.00004 0.00000 0.00004 2.09324 A59 2.09804 0.00001 0.00003 0.00000 0.00002 2.09806 A60 2.08826 -0.00001 -0.00002 0.00000 -0.00002 2.08824 A61 2.09524 0.00000 0.00002 0.00000 0.00002 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10625 0.00000 -0.00001 0.00000 -0.00001 2.10624 A64 2.08503 0.00000 0.00001 0.00000 0.00002 2.08505 A65 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A66 2.09900 -0.00001 0.00000 0.00000 0.00000 2.09900 A67 2.13982 0.00002 0.00003 0.00000 0.00003 2.13986 A68 2.04393 -0.00001 -0.00003 0.00000 -0.00003 2.04390 A69 2.09309 0.00000 0.00000 0.00000 -0.00001 2.09308 A70 2.08860 0.00000 0.00002 -0.00001 0.00002 2.08861 A71 2.10148 0.00000 -0.00002 0.00001 -0.00001 2.10147 A72 2.06929 0.00000 -0.00001 0.00000 -0.00001 2.06928 A73 2.07597 0.00000 -0.00002 0.00000 -0.00002 2.07596 A74 2.13792 0.00001 0.00003 0.00000 0.00003 2.13795 A75 2.06228 0.00000 -0.00002 0.00000 -0.00001 2.06227 A76 2.10201 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08153 0.00000 -0.00001 0.00000 -0.00001 2.08152 A79 2.11852 0.00000 0.00001 0.00000 0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.08392 0.00001 0.00002 0.00000 0.00002 2.08395 A82 2.05160 -0.00002 -0.00005 0.00000 -0.00005 2.05155 A83 2.14762 0.00000 0.00003 0.00000 0.00003 2.14765 A84 3.14141 -0.00002 -0.00021 -0.00001 -0.00022 3.14118 A85 3.14240 -0.00001 -0.00016 -0.00001 -0.00016 3.14224 D1 0.00004 0.00001 0.00008 0.00000 0.00008 0.00012 D2 3.12767 0.00001 0.00021 0.00003 0.00024 3.12791 D3 0.00827 -0.00001 -0.00014 0.00000 -0.00014 0.00813 D4 -3.11268 0.00000 -0.00003 0.00004 0.00001 -3.11267 D5 1.25638 0.00001 -0.00006 0.00008 0.00002 1.25640 D6 -0.85755 -0.00001 -0.00016 0.00009 -0.00007 -0.85762 D7 -2.95821 0.00000 -0.00010 0.00009 0.00000 -2.95822 D8 0.00525 0.00000 0.00006 0.00001 0.00006 0.00531 D9 3.08618 0.00000 -0.00002 -0.00001 -0.00004 3.08615 D10 -0.00644 0.00000 -0.00002 0.00000 -0.00002 -0.00646 D11 -3.14101 0.00000 -0.00011 0.00001 -0.00010 -3.14111 D12 -3.08084 0.00000 0.00006 0.00002 0.00009 -3.08076 D13 0.06777 0.00000 -0.00003 0.00003 0.00000 0.06777 D14 -1.58731 0.00000 0.00002 -0.00001 0.00001 -1.58730 D15 2.55406 0.00000 0.00007 0.00001 0.00008 2.55414 D16 0.50999 0.00000 0.00008 0.00001 0.00008 0.51007 D17 1.48042 0.00000 -0.00007 -0.00003 -0.00011 1.48031 D18 -0.66139 0.00000 -0.00003 -0.00001 -0.00004 -0.66143 D19 -2.70546 0.00000 -0.00002 -0.00002 -0.00003 -2.70549 D20 -0.00256 -0.00001 -0.00008 -0.00001 -0.00009 -0.00265 D21 3.13203 0.00000 -0.00001 -0.00001 -0.00001 3.13201 D22 -0.00112 0.00001 0.00007 0.00001 0.00008 -0.00104 D23 -3.13558 0.00000 -0.00001 0.00001 0.00000 -3.13558 D24 0.00448 0.00000 -0.00003 0.00000 -0.00003 0.00444 D25 3.13872 0.00000 0.00007 -0.00002 0.00006 3.13877 D26 -0.00836 0.00000 0.00000 0.00001 0.00001 -0.00835 D27 -3.13593 0.00000 -0.00012 -0.00002 -0.00015 -3.13608 D28 0.01515 0.00000 -0.00011 -0.00002 -0.00013 0.01502 D29 -3.13658 0.00000 -0.00003 -0.00003 -0.00006 -3.13664 D30 0.94806 0.00000 -0.00004 0.00003 -0.00001 0.94805 D31 3.07060 0.00000 -0.00003 0.00003 0.00000 3.07060 D32 -1.09642 0.00000 0.00000 0.00001 0.00002 -1.09640 D33 3.07306 0.00000 -0.00004 0.00002 -0.00003 3.07303 D34 -1.08759 0.00000 -0.00003 0.00002 -0.00001 -1.08761 D35 1.02858 0.00000 0.00000 0.00000 0.00000 1.02858 D36 -1.11490 0.00000 -0.00004 0.00001 -0.00003 -1.11493 D37 1.00763 0.00000 -0.00003 0.00002 -0.00001 1.00762 D38 3.12381 0.00000 0.00000 -0.00001 0.00000 3.12380 D39 -1.04029 0.00000 0.00008 0.00001 0.00009 -1.04021 D40 1.09144 0.00000 0.00010 0.00001 0.00011 1.09155 D41 -3.12869 0.00000 0.00008 0.00001 0.00010 -3.12859 D42 3.12961 0.00000 0.00008 0.00000 0.00008 3.12968 D43 -1.02184 0.00000 0.00010 0.00000 0.00010 -1.02174 D44 1.04121 0.00000 0.00008 0.00001 0.00009 1.04130 D45 1.02520 0.00000 0.00003 0.00002 0.00004 1.02524 D46 -3.12625 0.00000 0.00005 0.00001 0.00006 -3.12618 D47 -1.06319 0.00000 0.00003 0.00002 0.00005 -1.06314 D48 -0.02983 0.00000 0.00011 0.00000 0.00011 -0.02972 D49 -3.13893 0.00000 0.00006 0.00000 0.00006 -3.13887 D50 2.04272 -0.00001 0.00005 0.00002 0.00006 2.04279 D51 -1.06638 -0.00001 0.00000 0.00002 0.00001 -1.06636 D52 -2.13176 0.00001 0.00017 0.00000 0.00017 -2.13160 D53 1.04232 0.00001 0.00012 -0.00001 0.00011 1.04244 D54 1.00626 0.00000 -0.00010 0.00003 -0.00008 1.00618 D55 3.10298 0.00000 -0.00009 0.00003 -0.00006 3.10292 D56 -1.08918 0.00000 -0.00014 0.00003 -0.00012 -1.08930 D57 -1.13230 0.00000 -0.00009 0.00004 -0.00006 -1.13236 D58 0.96442 0.00000 -0.00008 0.00004 -0.00004 0.96438 D59 3.05544 0.00000 -0.00014 0.00003 -0.00010 3.05534 D60 3.08416 0.00000 -0.00007 0.00003 -0.00005 3.08411 D61 -1.10230 0.00000 -0.00006 0.00003 -0.00003 -1.10233 D62 0.98872 0.00000 -0.00012 0.00003 -0.00009 0.98863 D63 2.36910 0.00000 -0.00007 -0.00010 -0.00017 2.36893 D64 -0.78779 0.00000 0.00007 -0.00006 0.00001 -0.78779 D65 -1.76544 0.00000 -0.00004 -0.00010 -0.00015 -1.76559 D66 1.36085 0.00000 0.00009 -0.00006 0.00003 1.36088 D67 0.30910 0.00000 -0.00007 -0.00010 -0.00018 0.30892 D68 -2.84779 0.00000 0.00006 -0.00006 0.00000 -2.84779 D69 -0.01481 0.00001 0.00017 0.00001 0.00018 -0.01463 D70 3.13778 0.00000 0.00009 0.00002 0.00011 3.13789 D71 3.10407 0.00000 0.00005 -0.00003 0.00001 3.10408 D72 -0.02652 0.00000 -0.00004 -0.00002 -0.00006 -0.02658 D73 2.83236 0.00000 -0.00016 0.00004 -0.00012 2.83224 D74 -0.30722 0.00000 -0.00017 0.00002 -0.00014 -0.30736 D75 -0.32073 0.00000 -0.00007 0.00003 -0.00005 -0.32078 D76 2.82287 0.00000 -0.00008 0.00001 -0.00007 2.82280 D77 3.13201 0.00000 0.00007 -0.00001 0.00007 3.13208 D78 -0.02852 0.00000 0.00016 0.00000 0.00017 -0.02835 D79 -0.01158 0.00000 0.00008 0.00000 0.00008 -0.01149 D80 3.11108 0.00000 0.00017 0.00002 0.00019 3.11127 D81 -3.13562 0.00000 -0.00010 0.00001 -0.00010 -3.13571 D82 -0.00025 0.00000 -0.00010 -0.00001 -0.00011 -0.00036 D83 0.00794 0.00000 -0.00011 -0.00001 -0.00011 0.00783 D84 -3.13987 0.00000 -0.00011 -0.00002 -0.00013 -3.14000 D85 0.00725 0.00000 0.00002 0.00000 0.00003 0.00728 D86 3.13905 0.00000 0.00008 0.00000 0.00008 3.13913 D87 -3.11566 0.00000 -0.00006 -0.00001 -0.00007 -3.11573 D88 0.01614 0.00000 0.00000 -0.00001 -0.00002 0.01612 D89 3.13840 0.00000 -0.00002 0.00000 -0.00002 3.13838 D90 0.00079 0.00000 -0.00010 -0.00001 -0.00011 0.00068 D91 0.00658 0.00000 -0.00008 0.00001 -0.00008 0.00650 D92 -3.13102 0.00000 -0.00016 0.00000 -0.00017 -3.13119 D93 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D94 0.00261 0.00000 -0.00001 0.00001 0.00001 0.00261 D95 -0.00437 0.00000 0.00007 0.00001 0.00008 -0.00429 D96 3.14021 0.00000 0.00007 0.00002 0.00010 3.14030 D97 -0.00006 0.00000 0.00003 0.00000 0.00003 -0.00003 D98 -3.13541 0.00000 0.00003 0.00001 0.00005 -3.13536 D99 3.13854 0.00000 0.00003 -0.00002 0.00002 3.13856 D100 0.00319 0.00000 0.00004 0.00000 0.00003 0.00322 D101 -3.10934 0.00000 0.00004 -0.00001 0.00003 -3.10931 D102 0.02657 0.00000 0.00012 0.00000 0.00011 0.02669 D103 0.00151 0.00000 0.00009 -0.00001 0.00008 0.00158 D104 3.13741 0.00000 0.00016 0.00000 0.00016 3.13758 D105 -0.02269 0.00000 -0.00001 0.00001 0.00000 -0.02268 D106 3.10831 0.00000 -0.00013 0.00001 -0.00012 3.10820 D107 -3.13275 0.00000 -0.00006 0.00001 -0.00005 -3.13280 D108 -0.00175 0.00000 -0.00017 0.00001 -0.00017 -0.00192 D109 3.13939 0.00000 0.00005 0.00002 0.00007 3.13946 D110 -0.00025 0.00000 0.00003 0.00000 0.00003 -0.00022 D111 0.00353 0.00000 -0.00003 0.00001 -0.00002 0.00351 D112 -3.13611 0.00000 -0.00005 -0.00001 -0.00006 -3.13617 D113 -3.14049 0.00000 -0.00008 -0.00001 -0.00009 -3.14059 D114 0.00038 0.00000 -0.00007 -0.00001 -0.00008 0.00029 D115 -0.00086 0.00000 -0.00006 0.00000 -0.00006 -0.00092 D116 3.14001 0.00000 -0.00005 0.00001 -0.00004 3.13996 D117 0.00065 0.00000 -0.00003 -0.00001 -0.00003 0.00062 D118 3.14123 0.00000 -0.00005 0.00000 -0.00005 3.14118 D119 -3.14022 0.00000 -0.00003 -0.00001 -0.00004 -3.14026 D120 0.00037 0.00000 -0.00006 -0.00001 -0.00006 0.00031 D121 3.13186 0.00000 0.00003 0.00000 0.00003 3.13189 D122 0.00068 0.00000 0.00015 0.00000 0.00015 0.00082 D123 -0.00875 0.00000 0.00005 -0.00001 0.00005 -0.00870 D124 -3.13993 0.00000 0.00017 0.00000 0.00016 -3.13976 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001294 0.000006 NO RMS Displacement 0.000251 0.000004 NO Predicted change in Energy=-2.459399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992526 7.929412 6.676503 2 9 0 -2.010201 10.812029 2.836312 3 9 0 2.406650 9.472955 -0.004664 4 8 0 1.072796 8.393439 4.466359 5 7 0 1.119619 11.166138 5.085621 6 7 0 2.148950 10.902586 5.922076 7 7 0 2.709324 12.540185 4.466572 8 7 0 -0.511083 7.358967 6.486022 9 7 0 3.787691 4.282058 11.980656 10 6 0 3.073231 11.751082 5.512034 11 6 0 1.474140 12.137688 4.226509 12 6 0 -0.104127 10.395714 5.143554 13 6 0 -0.064815 9.168885 4.191208 14 6 0 -1.365180 8.318841 4.371066 15 6 0 -1.373197 7.103116 3.433137 16 6 0 -1.498667 7.859580 5.799563 17 6 0 -2.208861 7.238337 8.040517 18 6 0 -0.890647 7.009149 7.765435 19 6 0 2.996765 4.745153 11.270000 20 6 0 0.109874 6.431298 8.681860 21 6 0 -0.107992 6.401676 10.064631 22 6 0 0.832856 5.846548 10.917003 23 6 0 2.017069 5.317834 10.390736 24 6 0 2.250604 5.350069 9.011703 25 6 0 1.300385 5.904016 8.168121 26 6 0 0.060079 9.652953 2.749176 27 6 0 1.185085 9.327082 1.993804 28 6 0 1.309041 9.802115 0.698351 29 6 0 0.347668 10.602759 0.104246 30 6 0 -0.780336 10.934166 0.846519 31 6 0 -0.902585 10.458309 2.140660 32 1 0 4.042066 11.807073 5.987741 33 1 0 0.810065 12.515937 3.462701 34 1 0 0.910083 7.951488 5.318861 35 1 0 -2.220210 8.955989 4.134742 36 1 0 -2.757108 7.025270 8.946002 37 1 0 -1.010739 6.830062 10.485992 38 1 0 0.658684 5.829035 11.986654 39 1 0 3.169215 4.940913 8.607026 40 1 0 1.475198 5.925511 7.098963 41 1 0 1.959353 8.707868 2.426255 42 1 0 0.479466 10.957003 -0.910830 43 1 0 -1.564417 11.557401 0.433528 44 1 0 -0.944057 11.046213 4.897703 45 1 0 -0.211492 10.060759 6.175618 46 1 0 -0.493033 6.482633 3.614120 47 1 0 -2.268983 6.500627 3.600172 48 1 0 -1.365064 7.425081 2.389418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901174 0.000000 3 F 8.727635 5.419670 0.000000 4 O 4.650473 4.243995 4.789005 0.000000 5 N 5.469647 3.870473 5.516730 2.841398 0.000000 6 N 5.986961 5.179641 6.102172 3.094033 1.352272 7 N 7.658598 5.283767 5.430604 4.457997 2.190523 8 N 2.553283 5.243221 7.423685 2.767280 4.372055 9 N 9.349255 12.644172 13.133947 8.985475 10.102013 10 C 7.263233 5.820875 6.005675 4.045855 2.083407 11 C 6.607811 3.978775 5.086570 3.773328 1.344495 12 C 4.095782 3.021556 5.801692 2.419266 1.447227 13 C 4.035403 2.884474 4.879132 1.403988 2.488348 14 C 2.848675 2.997917 5.891154 2.440978 3.846027 15 C 3.718120 3.810250 5.632216 2.952179 5.045095 16 C 1.733642 4.214199 7.179382 2.945311 4.277670 17 C 1.718211 6.316208 9.540513 4.987799 5.936145 18 C 2.539794 6.325468 8.793005 4.081087 5.338833 19 C 8.192151 11.532727 12.240032 7.956204 9.110394 20 C 3.986312 7.606309 9.485913 4.748438 6.030857 21 C 4.704670 8.678606 10.823441 6.058220 6.999834 22 C 6.078956 9.901340 11.615096 6.939383 7.898436 23 C 6.761059 10.172237 11.201837 6.741605 7.946844 24 C 6.292582 9.280243 9.915514 5.595488 7.107736 25 C 4.975565 7.967230 8.986410 4.466774 6.101181 26 C 5.264303 2.374259 3.622489 2.358111 2.978477 27 C 6.429120 3.622808 2.346780 2.645340 3.598020 28 C 7.599263 4.075312 1.344366 4.029648 4.598323 29 C 7.842082 3.614903 2.351111 4.943171 5.072219 30 C 6.921781 2.342384 3.607843 4.795064 4.651197 31 C 5.597950 1.354940 4.065018 3.684385 3.641857 32 H 8.062018 6.895764 6.635632 4.773266 3.124950 33 H 6.769375 3.354038 4.881745 4.251041 2.133460 34 H 4.132074 4.782656 5.735371 0.973938 3.229905 35 H 2.847962 2.274842 6.229748 3.357129 4.116235 36 H 2.454286 7.226737 10.619321 6.050393 6.861366 37 H 4.432635 8.681739 11.345364 6.559058 7.245964 38 H 6.777952 10.755554 12.654060 7.956286 8.736211 39 H 7.115132 9.726124 9.761256 5.784464 7.440065 40 H 4.914738 7.361811 7.994591 3.630868 5.625314 41 H 6.572040 4.511429 2.587431 2.246524 3.717590 42 H 8.876298 4.501170 2.595683 5.986490 6.034149 43 H 7.360472 2.554932 4.506251 5.764484 5.385082 44 H 4.132167 2.332561 6.142929 3.360202 2.075681 45 H 3.539446 3.866616 6.737660 2.711258 2.044948 46 H 4.209374 4.653004 5.517769 2.613294 5.167319 47 H 3.468249 4.386187 6.609926 3.937067 5.954509 48 H 4.613251 3.476683 4.914391 3.345828 5.238194 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466659 6.426058 0.000000 9 N 9.122678 11.216995 7.624816 0.000000 10 C 1.319990 1.359449 5.752097 9.906555 0.000000 11 C 2.203586 1.321104 5.646475 11.277864 2.087852 12 C 2.437083 3.601746 3.345096 9.963383 3.473961 13 C 3.301875 4.374624 2.956540 9.969873 4.273131 14 C 4.629307 5.867748 2.474647 10.037607 5.725520 15 C 5.747722 6.877259 3.182578 10.375606 6.759890 16 C 4.751843 6.433671 1.302752 8.885390 6.010716 17 C 6.074951 8.066673 2.305094 7.760342 7.393144 18 C 5.272189 7.377984 1.379616 6.862358 6.578455 19 C 8.199577 10.350448 6.482551 1.159763 9.068796 20 C 5.636191 7.864114 2.463303 5.387729 6.865084 21 C 6.520180 8.772504 3.726303 4.831178 7.711191 22 C 7.228065 9.483352 4.871055 3.508566 8.312430 23 C 7.153724 9.366819 5.079820 2.595337 8.142720 24 C 6.355043 8.518592 4.247547 3.509695 7.341482 25 C 5.545312 7.728215 2.868407 4.832479 6.662278 26 C 3.999032 4.278324 4.421833 11.312021 4.595063 27 C 4.340803 4.331504 5.189458 11.487516 4.671061 28 C 5.404053 4.863879 6.540562 12.802544 5.484740 29 C 6.097677 5.325499 7.210180 13.886473 6.163725 30 C 5.860290 5.278430 6.682705 13.750870 6.106092 31 C 4.879381 4.773884 5.351762 12.528777 5.370710 32 H 2.099118 2.151188 6.384755 9.623179 1.080775 33 H 3.231725 2.148379 6.122111 12.215506 3.147489 34 H 3.256938 5.001981 1.932112 8.131719 4.376464 35 H 5.106208 6.103842 3.316642 10.931554 6.142474 36 H 6.946015 8.964456 3.347759 7.718078 8.253380 37 H 6.884651 9.092733 4.065607 5.634827 8.101574 38 H 8.046174 10.285732 5.828036 3.490538 9.100625 39 H 6.617510 8.666244 4.887764 3.492560 7.481082 40 H 5.158515 7.225404 2.525036 5.646191 6.245745 41 H 4.132009 4.405906 4.940070 10.687244 4.474807 42 H 7.034113 6.032843 8.284954 14.889246 6.972184 43 H 6.658982 5.957867 7.441038 14.659872 6.880153 44 H 3.261389 3.970519 4.038069 10.877106 4.124662 45 H 2.518858 4.195183 2.736016 9.115115 3.753257 46 H 5.642935 6.904759 3.002684 9.652256 6.639040 47 H 6.654819 7.874672 3.486415 10.575341 7.730571 48 H 6.076267 6.861451 4.185191 11.332313 6.939991 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344161 1.553582 0.000000 14 C 4.760907 2.549587 1.563930 0.000000 15 C 5.838123 3.921385 2.560066 1.535500 0.000000 16 C 5.441901 2.967670 2.521313 1.506433 2.487559 17 C 7.219057 4.774026 4.810523 3.917162 4.684503 18 C 6.664692 4.354503 4.256942 3.669089 4.360102 19 C 10.323697 8.892565 8.891118 8.910281 9.277552 20 C 7.367106 5.318082 5.262210 4.931688 5.495446 21 C 8.335985 6.337930 6.492797 6.137811 6.787449 22 C 9.206106 7.409829 7.555134 7.334363 7.902777 23 C 9.208847 7.603766 7.589399 7.528750 7.942878 24 C 8.341028 6.779814 6.571278 6.589614 6.879354 25 C 7.377341 5.594284 5.323437 5.230129 5.568299 26 C 3.218072 2.512310 1.526229 2.538060 3.003956 27 C 3.601115 3.567207 2.532954 3.629294 3.682731 28 C 4.234390 4.702045 3.806377 4.779163 4.685941 29 C 4.540705 5.063755 4.350793 5.133798 5.127416 30 C 4.237389 4.383115 3.849044 4.427686 4.660367 31 C 3.580489 3.107865 2.563049 3.125064 3.626195 32 H 3.131372 4.460438 5.201349 6.634736 7.614347 33 H 1.080496 2.855935 3.535378 4.813776 5.836621 34 H 4.362988 2.652093 1.924599 2.492004 3.080431 35 H 4.876459 2.751057 2.166620 1.092192 2.154720 36 H 8.143334 5.732086 5.869548 4.953870 5.684448 37 H 8.574768 6.486715 6.781532 6.303524 7.067439 38 H 10.034138 8.262231 8.511582 8.263918 8.883382 39 H 8.593938 7.243291 6.916223 7.065019 7.216492 40 H 6.844131 5.128412 4.620190 4.608384 4.789404 41 H 3.903845 3.806637 2.724857 3.871195 3.833396 42 H 5.364294 6.108289 5.433636 6.185551 6.095478 43 H 4.894514 5.066193 4.698295 5.102174 5.373535 44 H 2.736694 1.090446 2.190105 2.809493 4.228135 45 H 3.309685 1.090357 2.180558 2.760740 4.197429 46 H 6.018673 4.219315 2.780711 2.169163 1.091990 47 H 6.795567 4.715965 3.511023 2.171874 1.092395 48 H 5.800401 4.242627 2.824527 2.173876 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226561 1.365974 0.000000 19 C 7.735260 6.613930 5.702599 0.000000 20 C 3.596530 2.537551 1.474716 4.227966 0.000000 21 C 4.717019 3.034911 2.503572 3.719745 1.400143 22 C 5.972980 4.411722 3.775511 2.453606 2.420847 23 C 6.316625 5.202917 4.267033 1.435574 2.792392 24 C 5.538278 4.939189 3.764730 2.454095 2.420863 25 C 4.155598 3.756528 2.486785 3.720527 1.399740 26 C 3.866618 6.243136 5.749472 10.262313 6.751168 27 C 4.882610 7.241854 6.556919 10.503526 7.366934 28 C 6.138324 8.535572 7.910939 11.839807 8.748532 29 C 6.585637 8.991083 8.552267 12.884228 9.541126 30 C 5.873817 8.213005 7.955459 12.697218 9.080796 31 C 4.527281 6.847108 6.598101 11.453817 7.747850 32 H 6.805721 8.010076 7.107174 8.880632 7.184662 33 H 5.698494 7.610741 7.192403 11.230346 8.046908 34 H 2.457966 4.200453 3.180622 7.074665 3.776384 35 H 2.119992 4.266795 4.328956 9.790806 5.699091 36 H 3.489961 1.079757 2.208546 6.611124 2.939755 37 H 4.822925 2.753640 2.729089 4.584932 2.160944 38 H 6.859838 5.077494 4.648848 2.674886 3.403760 39 H 6.179773 5.875610 4.633396 2.675723 3.403882 40 H 3.777955 4.022726 2.686202 4.594122 2.150696 41 H 4.904763 7.145170 6.286094 9.746341 6.909119 42 H 7.650909 10.058936 9.630178 13.903111 10.613119 43 H 6.517096 8.771312 8.654330 13.588239 9.854702 44 H 3.357911 5.096756 4.952234 9.789770 6.060366 45 H 2.577484 3.928536 3.507292 8.031271 4.422387 46 H 2.771903 4.807094 4.203419 8.591277 5.103736 47 H 2.697676 4.501610 4.416765 9.467632 5.611356 48 H 3.440309 5.716799 5.412913 10.250479 6.538950 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407684 1.399592 0.000000 24 C 2.788819 2.426246 1.399039 0.000000 25 C 2.414113 2.788949 2.407750 1.386147 0.000000 26 C 8.007180 9.044296 9.000917 7.907746 6.705062 27 C 8.681491 9.584449 9.342094 8.136514 7.060656 28 C 10.064699 10.967867 10.702916 9.477292 8.425717 29 C 10.819704 11.822549 11.684572 10.514500 9.381468 30 C 10.294130 11.397408 11.421942 10.345965 9.123469 31 C 8.937391 10.065003 10.149513 9.124031 7.869240 32 H 7.941179 8.374038 8.099210 7.351638 6.864178 33 H 9.045027 10.002395 10.063162 9.176941 8.130123 34 H 5.095167 5.981299 5.821123 4.711843 3.530264 35 H 6.793347 8.061570 8.386189 7.534958 6.162571 36 H 2.942450 4.261698 5.272131 5.280890 4.280837 37 H 1.084441 2.133521 3.385784 3.873018 3.401673 38 H 2.147064 1.083880 2.157195 3.407925 3.872802 39 H 3.872793 3.408041 2.156648 1.083982 2.147726 40 H 3.395351 3.872502 3.390968 2.142653 1.083568 41 H 8.242404 9.030446 8.656132 7.397822 6.423772 42 H 11.897767 12.889502 12.723594 11.533920 10.422761 43 H 11.020927 12.176371 12.284349 11.254797 9.999590 44 H 6.997704 8.150208 8.470891 7.718607 6.494254 45 H 5.340789 6.428917 6.725254 6.024608 4.851222 46 H 6.462500 7.449476 7.319829 6.159883 4.928497 47 H 6.816810 7.974035 8.116711 7.143887 5.827735 48 H 7.844519 8.946638 8.938703 7.825177 6.543063 26 27 28 29 30 26 C 0.000000 27 C 1.393706 0.000000 28 C 2.405834 1.385359 0.000000 29 C 2.824977 2.428796 1.385002 0.000000 30 C 2.442931 2.786013 2.380965 1.390393 0.000000 31 C 1.394852 2.378993 2.720687 2.393947 1.384264 32 H 5.566395 5.501293 6.282271 7.050849 7.102795 33 H 3.044384 3.530878 3.905821 3.892722 3.446126 34 H 3.196993 3.608861 4.993305 5.876883 5.635222 35 H 2.757765 4.039474 4.998031 5.054774 4.098638 36 H 7.296706 8.316987 9.605633 10.030689 9.208080 37 H 8.305040 9.119978 10.488679 11.129203 10.479323 38 H 10.015571 10.600494 11.984745 12.809247 12.338386 39 H 8.135382 8.179850 9.467770 10.597872 10.570880 40 H 5.900596 6.141457 7.484885 8.489643 8.322688 41 H 2.145858 1.081633 2.146144 3.402920 3.867540 42 H 3.907951 3.404621 2.147423 1.083161 2.162383 43 H 3.410006 3.868921 3.377562 2.162368 1.083405 44 H 2.750569 3.990148 4.925321 4.984219 4.056039 45 H 3.461294 4.469482 5.690287 6.121109 5.430076 46 H 3.332415 3.678639 4.771596 5.477356 5.249600 47 H 4.010721 4.743401 5.667684 5.991315 5.427242 48 H 2.669058 3.205835 3.957377 4.272364 3.877644 31 32 33 34 35 31 C 0.000000 32 H 6.408492 0.000000 33 H 2.985766 4.162229 0.000000 34 H 4.435186 5.012210 4.928441 0.000000 35 H 2.823023 7.125895 4.723075 3.494266 0.000000 36 H 7.844596 8.823022 8.540419 5.240451 5.211925 37 H 9.100573 8.398556 9.217979 5.625514 6.805936 38 H 10.991421 9.119822 10.834914 7.001963 8.928516 39 H 9.425237 7.400450 9.455721 4.997927 8.072674 40 H 7.126351 6.512787 7.556357 2.755486 5.623740 41 H 3.366941 5.160131 4.110532 3.168634 4.522082 42 H 3.386791 7.810571 4.654819 6.930194 6.062186 43 H 2.135492 7.895839 3.966465 6.556846 4.571257 44 H 2.819333 5.160282 2.701160 3.632152 2.565095 45 H 4.112972 4.601920 3.798868 2.537910 3.069306 46 H 4.259672 7.385855 6.174281 2.651869 3.061319 47 H 4.434012 8.584183 6.758950 3.894271 2.513354 48 H 3.078349 7.834975 5.639144 3.746336 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726963 2.457848 0.000000 39 H 6.291324 4.956956 4.302721 0.000000 40 H 4.746940 4.297681 4.956362 2.472525 0.000000 41 H 8.220902 8.792438 10.068795 7.338640 5.459864 42 H 11.094642 12.212285 13.880680 11.576600 9.511266 43 H 9.717250 11.122335 13.085530 11.532184 9.240426 44 H 5.986974 7.000667 8.946560 8.243346 6.076177 45 H 4.834189 5.445689 7.241052 6.599526 4.560457 46 H 5.818029 6.900098 8.476614 6.381072 4.040848 47 H 5.393646 7.007583 8.908162 7.554819 5.156664 48 H 6.714643 8.126137 9.937297 8.086373 5.700493 41 42 43 44 45 41 H 0.000000 42 H 4.287751 0.000000 43 H 4.950531 2.518975 0.000000 44 H 4.472773 5.981090 4.535970 0.000000 45 H 4.538788 7.176240 6.086209 1.772240 0.000000 46 H 3.518080 6.437461 6.084184 4.762065 4.409481 47 H 4.912109 6.911035 6.007913 4.909314 4.851879 48 H 3.563516 5.173819 4.576168 4.425080 4.755296 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774413 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320464 0.0729769 0.0655357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5017429605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4592885581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000283 -0.000042 0.000079 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3666 3576. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000002412 0.000000981 0.000000157 2 9 0.000000527 0.000001450 0.000000636 3 9 -0.000001202 0.000000691 -0.000000389 4 8 -0.000002094 0.000001749 -0.000001656 5 7 0.000002748 0.000001003 -0.000002932 6 7 -0.000001620 -0.000002255 -0.000000454 7 7 0.000001460 -0.000000798 0.000001450 8 7 -0.000003590 0.000000144 -0.000001105 9 7 -0.000002132 -0.000002130 -0.000004154 10 6 0.000006773 -0.000000531 0.000000279 11 6 -0.000002703 -0.000002184 -0.000000124 12 6 0.000000701 -0.000000115 -0.000000969 13 6 -0.000002762 0.000000226 -0.000000315 14 6 0.000001617 0.000001578 0.000002171 15 6 -0.000000187 0.000000421 -0.000000727 16 6 0.000002632 0.000002925 0.000000614 17 6 -0.000003379 0.000000072 -0.000000407 18 6 0.000001286 0.000000346 -0.000001858 19 6 0.000002875 -0.000003405 0.000001814 20 6 0.000002784 -0.000002163 -0.000001045 21 6 0.000003522 -0.000003192 0.000005318 22 6 -0.000002343 0.000001404 -0.000002693 23 6 -0.000001482 -0.000001710 -0.000004549 24 6 -0.000001240 -0.000002368 -0.000000071 25 6 -0.000001553 -0.000000918 0.000000566 26 6 0.000001386 0.000000709 0.000001261 27 6 -0.000004209 0.000000033 0.000003325 28 6 -0.000000718 -0.000001375 -0.000000294 29 6 0.000000052 0.000001264 -0.000000515 30 6 -0.000001091 0.000001683 0.000001259 31 6 0.000002102 -0.000000742 0.000003504 32 1 0.000002632 -0.000002247 -0.000000670 33 1 0.000002268 -0.000001230 0.000001562 34 1 -0.000000994 0.000001723 -0.000000580 35 1 0.000000484 0.000001590 0.000001808 36 1 0.000000600 0.000001772 0.000001444 37 1 0.000000508 0.000000599 0.000000542 38 1 0.000000914 -0.000001632 -0.000000964 39 1 -0.000000736 -0.000001392 -0.000001254 40 1 -0.000000851 -0.000000239 -0.000001360 41 1 -0.000000884 -0.000000022 -0.000001284 42 1 -0.000000624 0.000001220 0.000000006 43 1 -0.000000147 0.000002134 0.000000627 44 1 0.000001433 0.000000963 0.000001928 45 1 0.000001643 0.000000077 -0.000000564 46 1 -0.000002875 0.000002096 0.000000030 47 1 -0.000002175 0.000000981 0.000000366 48 1 -0.000001769 0.000000812 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004750 RMS 0.000001083 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -2.38D-08 DEPred=-2.46D-08 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00139 0.00197 0.00241 0.00414 Eigenvalues --- 0.00518 0.00752 0.00782 0.01047 0.01126 Eigenvalues --- 0.01378 0.01444 0.01521 0.01613 0.01709 Eigenvalues --- 0.01877 0.01933 0.01934 0.01985 0.02083 Eigenvalues --- 0.02095 0.02152 0.02165 0.02226 0.02275 Eigenvalues --- 0.02338 0.02390 0.02444 0.02512 0.02645 Eigenvalues --- 0.03025 0.03133 0.03420 0.03694 0.04147 Eigenvalues --- 0.04515 0.04602 0.04776 0.04897 0.04999 Eigenvalues --- 0.05249 0.05325 0.05604 0.06116 0.06371 Eigenvalues --- 0.06704 0.07432 0.08110 0.08638 0.09545 Eigenvalues --- 0.10804 0.11259 0.12231 0.12402 0.13086 Eigenvalues --- 0.13626 0.13825 0.14136 0.14254 0.15143 Eigenvalues --- 0.15257 0.15537 0.15773 0.15829 0.16059 Eigenvalues --- 0.16250 0.16962 0.16975 0.17905 0.18658 Eigenvalues --- 0.19402 0.20181 0.20654 0.21300 0.21361 Eigenvalues --- 0.21845 0.22047 0.22123 0.22583 0.23294 Eigenvalues --- 0.23703 0.24033 0.24504 0.24878 0.25894 Eigenvalues --- 0.26751 0.27172 0.28047 0.29101 0.29249 Eigenvalues --- 0.30671 0.31940 0.32067 0.32416 0.33112 Eigenvalues --- 0.33898 0.34204 0.34328 0.34680 0.34776 Eigenvalues --- 0.35038 0.35281 0.35505 0.35541 0.35601 Eigenvalues --- 0.35659 0.35771 0.36001 0.36122 0.36384 Eigenvalues --- 0.36609 0.36944 0.37831 0.38132 0.38537 Eigenvalues --- 0.39594 0.40721 0.42070 0.42734 0.43509 Eigenvalues --- 0.43812 0.44051 0.44367 0.45727 0.45870 Eigenvalues --- 0.46768 0.47186 0.47914 0.48598 0.49017 Eigenvalues --- 0.49803 0.50642 0.51480 0.52478 0.56779 Eigenvalues --- 0.60684 0.62035 1.22044 Eigenvalue 1 is 8.10D-09 Eigenvector: D52 D76 D75 D50 D56 1 0.27868 -0.25247 -0.24197 0.20323 -0.18804 D55 D48 D62 D59 D102 1 -0.17924 0.17483 -0.17108 -0.16766 -0.16687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-5.61203212D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01023 0.00533 0.30780 0.32024 0.35640 Iteration 1 RMS(Cart)= 0.00018451 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 3.27611 0.00000 0.00000 0.00001 0.00001 3.27612 R2 3.24695 0.00000 0.00000 0.00002 0.00001 3.24696 R3 2.56047 0.00000 0.00000 0.00002 0.00002 2.56048 R4 2.54048 0.00000 0.00000 -0.00001 -0.00002 2.54047 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65316 R6 1.84048 0.00000 0.00000 0.00002 0.00002 1.84050 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54073 0.00000 -0.00001 0.00000 -0.00001 2.54072 R9 2.73486 0.00000 0.00000 -0.00002 -0.00002 2.73484 R10 2.49442 0.00000 0.00001 -0.00001 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49652 0.00000 0.00000 -0.00001 0.00000 2.49652 R13 2.46184 0.00000 0.00000 -0.00002 -0.00003 2.46182 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19164 0.00000 0.00000 -0.00001 -0.00001 2.19163 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04183 R18 2.93584 0.00000 -0.00001 0.00001 0.00000 2.93585 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95540 0.00000 -0.00002 -0.00001 -0.00003 2.95537 R22 2.88416 0.00000 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90167 0.00000 0.00001 0.00001 0.00001 2.90169 R24 2.84675 0.00000 0.00000 -0.00001 -0.00002 2.84673 R25 2.06394 0.00000 0.00000 -0.00002 -0.00002 2.06392 R26 2.06356 0.00000 0.00000 0.00000 -0.00001 2.06356 R27 2.06433 0.00000 0.00000 -0.00001 0.00000 2.06432 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58132 0.00000 0.00000 0.00000 0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 0.00000 0.00001 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64589 0.00000 0.00001 0.00001 0.00001 2.64590 R34 2.64512 0.00000 -0.00001 -0.00002 -0.00003 2.64510 R35 2.61841 0.00000 -0.00001 0.00000 -0.00002 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00002 -0.00001 2.64483 R38 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04823 R39 2.64380 0.00000 -0.00001 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63372 0.00000 -0.00001 0.00000 -0.00001 2.63372 R44 2.63589 0.00000 -0.00001 -0.00001 -0.00002 2.63587 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61727 0.00000 0.00000 -0.00001 -0.00001 2.61726 R48 2.62746 0.00000 0.00000 -0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 0.00002 0.00002 2.61590 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 0.00000 1.56314 A2 1.86168 0.00000 -0.00001 0.00002 0.00001 1.86169 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11196 0.00000 0.00000 0.00001 0.00000 2.11196 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 -0.00002 -0.00001 1.78561 A8 1.95793 0.00000 0.00000 0.00003 0.00004 1.95796 A9 2.00929 0.00000 -0.00001 0.00001 0.00000 2.00929 A10 2.12265 0.00000 0.00000 -0.00001 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15122 A12 1.92899 0.00000 0.00000 0.00002 0.00002 1.92900 A13 2.14433 0.00000 0.00000 -0.00002 -0.00002 2.14431 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95460 0.00000 -0.00001 0.00001 0.00000 1.95460 A16 1.90152 0.00000 0.00001 -0.00001 -0.00001 1.90151 A17 1.85948 0.00000 0.00000 0.00002 0.00001 1.85949 A18 1.93089 0.00000 0.00002 0.00000 0.00002 1.93091 A19 1.91785 0.00000 -0.00001 0.00001 0.00000 1.91785 A20 1.89739 0.00000 0.00000 -0.00003 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0.00033 D121 3.13189 0.00000 0.00000 -0.00004 -0.00004 3.13185 D122 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D123 -0.00870 0.00000 0.00000 -0.00002 -0.00002 -0.00872 D124 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000927 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-8.709677D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992588 7.929359 6.676465 2 9 0 -2.010303 10.811830 2.836295 3 9 0 2.406826 9.473363 -0.004525 4 8 0 1.072737 8.393311 4.466299 5 7 0 1.119632 11.165939 5.085648 6 7 0 2.148961 10.902282 5.922073 7 7 0 2.709441 12.539873 4.466589 8 7 0 -0.511169 7.358889 6.485965 9 7 0 3.787878 4.282444 11.980646 10 6 0 3.073295 11.750723 5.512041 11 6 0 1.474217 12.137481 4.226560 12 6 0 -0.104141 10.395571 5.143536 13 6 0 -0.064872 9.168768 4.191152 14 6 0 -1.365262 8.318792 4.371027 15 6 0 -1.373403 7.103095 3.433053 16 6 0 -1.498730 7.859520 5.799511 17 6 0 -2.208905 7.238292 8.040481 18 6 0 -0.890696 7.009067 7.765389 19 6 0 2.996921 4.745496 11.270006 20 6 0 0.109841 6.431289 8.681849 21 6 0 -0.108023 6.401655 10.064628 22 6 0 0.832885 5.846668 10.917012 23 6 0 2.017146 5.318068 10.390756 24 6 0 2.250666 5.350275 9.011728 25 6 0 1.300388 5.904105 8.168132 26 6 0 0.060035 9.652886 2.749151 27 6 0 1.185108 9.327165 1.993818 28 6 0 1.309133 9.802347 0.698425 29 6 0 0.347768 10.603009 0.104345 30 6 0 -0.780316 10.934259 0.846564 31 6 0 -0.902628 10.458236 2.140652 32 1 0 4.042162 11.806582 5.987692 33 1 0 0.810166 12.515756 3.462750 34 1 0 0.910061 7.951414 5.318848 35 1 0 -2.220245 8.956012 4.134778 36 1 0 -2.757115 7.025328 8.946014 37 1 0 -1.010799 6.829987 10.485988 38 1 0 0.658744 5.829181 11.986664 39 1 0 3.169342 4.941235 8.607076 40 1 0 1.475195 5.925599 7.098978 41 1 0 1.959380 8.707938 2.426250 42 1 0 0.479648 10.957398 -0.910666 43 1 0 -1.564400 11.557501 0.433592 44 1 0 -0.944032 11.046123 4.897719 45 1 0 -0.211551 10.060588 6.175587 46 1 0 -0.493301 6.482525 3.614024 47 1 0 -2.269246 6.500680 3.600038 48 1 0 -1.365213 7.425104 2.389354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901064 0.000000 3 F 8.727728 5.419666 0.000000 4 O 4.650478 4.243970 4.789006 0.000000 5 N 5.469598 3.870591 5.516479 2.841347 0.000000 6 N 5.986894 5.179738 6.101874 3.093941 1.352272 7 N 7.658559 5.283935 5.430094 4.457889 2.190530 8 N 2.553266 5.243120 7.423757 2.767280 4.371960 9 N 9.349281 12.644009 13.133822 8.985357 10.101636 10 C 7.263170 5.821005 6.005251 4.045741 2.083407 11 C 6.607774 3.978953 5.086193 3.773257 1.344491 12 C 4.095754 3.021604 5.801548 2.419243 1.447217 13 C 4.035398 2.884439 4.879116 1.403992 2.488345 14 C 2.848664 2.997786 5.891277 2.440998 3.845988 15 C 3.718090 3.810050 5.632517 2.952262 5.045096 16 C 1.733648 4.214083 7.179464 2.945307 4.277596 17 C 1.718218 6.316105 9.540579 4.987788 5.936044 18 C 2.539811 6.325385 8.793064 4.081077 5.338728 19 C 8.192180 11.532570 12.239934 7.956096 9.110027 20 C 3.986332 7.606225 9.485961 4.748428 6.030693 21 C 4.704704 8.678544 10.823480 6.058233 6.999699 22 C 6.078987 9.901240 11.615084 6.939353 7.898207 23 C 6.761082 10.172102 11.201794 6.741530 7.946528 24 C 6.292602 9.280108 9.915496 5.595401 7.107411 25 C 4.975577 7.967116 8.986442 4.466715 6.100924 26 C 5.264300 2.374247 3.622483 2.358112 2.978471 27 C 6.429166 3.622796 2.346773 2.645349 3.597886 28 C 7.599332 4.075316 1.344358 4.029657 4.598153 29 C 7.842139 3.614921 2.351100 4.943175 5.072084 30 C 6.921799 2.342410 3.607831 4.795070 4.651162 31 C 5.597923 1.354950 4.065003 3.684374 3.641892 32 H 8.061946 6.895881 6.635126 4.773106 3.124946 33 H 6.769338 3.354229 4.881340 4.250954 2.133442 34 H 4.132103 4.782633 5.735411 0.973949 3.229779 35 H 2.847930 2.274686 6.229869 3.357122 4.116152 36 H 2.454297 7.226617 10.619384 6.050371 6.861213 37 H 4.432671 8.681698 11.345416 6.559097 7.245888 38 H 6.777993 10.755457 12.654030 7.956258 8.735985 39 H 7.115161 9.725972 9.761214 5.784343 7.439671 40 H 4.914739 7.361687 7.994644 3.630782 5.625041 41 H 6.572100 4.511417 2.587422 2.246537 3.717438 42 H 8.876373 4.501195 2.595663 5.986488 6.033974 43 H 7.360475 2.554963 4.506242 5.764487 5.385069 44 H 4.132158 2.332659 6.142786 3.360192 2.075665 45 H 3.539376 3.866619 6.737545 2.711249 2.044949 46 H 4.209311 4.652853 5.518129 2.613417 5.167358 47 H 3.468248 4.385929 6.610248 3.937170 5.954508 48 H 4.613235 3.476465 4.914703 3.345852 5.238158 6 7 8 9 10 6 N 0.000000 7 N 2.261477 0.000000 8 N 4.466531 6.425948 0.000000 9 N 9.122205 11.216471 7.624817 0.000000 10 C 1.319989 1.359455 5.751966 9.905992 0.000000 11 C 2.203579 1.321102 5.646381 11.277433 2.087844 12 C 2.437077 3.601740 3.345030 9.963143 3.473950 13 C 3.301850 4.374588 2.956521 9.969758 4.273094 14 C 4.629247 5.867696 2.474642 10.037593 5.725456 15 C 5.747703 6.877235 3.182633 10.375753 6.759864 16 C 4.751744 6.433591 1.302739 8.885389 6.010617 17 C 6.074823 8.066573 2.305075 7.760371 7.393016 18 C 5.272044 7.377864 1.379616 6.862356 6.578305 19 C 8.199111 10.349948 6.482558 1.159759 9.068252 20 C 5.635969 7.863913 2.463331 5.387723 6.864847 21 C 6.519999 8.772335 3.726346 4.831173 7.710990 22 C 7.227773 9.483059 4.871085 3.508575 8.312100 23 C 7.153317 9.366402 5.079834 2.595335 8.142258 24 C 6.354611 8.518161 4.247557 3.509667 7.340998 25 C 5.544964 7.727889 2.868418 4.832459 6.661903 26 C 3.999004 4.278275 4.421819 11.311895 4.595021 27 C 4.340644 4.331244 5.189494 11.487400 4.670843 28 C 5.403856 4.863534 6.540612 12.802422 5.484462 29 C 6.097526 5.325234 7.210213 13.886340 6.163515 30 C 5.860245 5.278350 6.682705 13.750739 6.106030 31 C 4.879397 4.773912 5.351723 12.528637 5.370731 32 H 2.099113 2.151189 6.384597 9.622516 1.080772 33 H 3.231709 2.148376 6.122013 12.215104 3.147479 34 H 3.256742 5.001806 1.932135 8.131588 4.376260 35 H 5.106109 6.103766 3.316599 10.931489 6.142380 36 H 6.945831 8.964301 3.347742 7.718118 8.253194 37 H 6.884547 9.092642 4.065655 5.634828 8.101458 38 H 8.045891 10.285440 5.828069 3.490546 9.100300 39 H 6.616985 8.665705 4.887773 3.492502 7.480480 40 H 5.158143 7.225058 2.525025 5.646162 6.245347 41 H 4.131811 4.405599 4.940125 10.687137 4.474534 42 H 7.033915 6.032501 8.284995 14.889101 6.971910 43 H 6.658963 5.957838 7.441026 14.659734 6.880130 44 H 3.261380 3.970520 4.038018 10.876865 4.124654 45 H 2.518876 4.195202 2.735924 9.114883 3.753274 46 H 5.642950 6.904773 3.002729 9.652420 6.639050 47 H 6.654810 7.874648 3.486536 10.575628 7.730553 48 H 6.076207 6.861383 4.185213 11.332412 6.939921 11 12 13 14 15 11 C 0.000000 12 C 2.523155 0.000000 13 C 3.344145 1.553584 0.000000 14 C 4.760872 2.549551 1.563915 0.000000 15 C 5.838119 3.921375 2.560073 1.535507 0.000000 16 C 5.441833 2.967615 2.521290 1.506424 2.487571 17 C 7.218964 4.773965 4.810505 3.917156 4.684521 18 C 6.664590 4.354445 4.256931 3.669098 4.360158 19 C 10.323284 8.892332 8.891012 8.910275 9.277706 20 C 7.366936 5.317987 5.262194 4.931712 5.495562 21 C 8.335840 6.337864 6.492804 6.137846 6.787562 22 C 9.205856 7.409694 7.555099 7.334383 7.902908 23 C 9.208500 7.603566 7.589321 7.528756 7.943033 24 C 8.340675 6.779604 6.571192 6.589623 6.879525 25 C 7.377072 5.594117 5.323376 5.230145 5.568457 26 C 3.218052 2.512293 1.526217 2.538063 3.003981 27 C 3.600916 3.567125 2.532946 3.629370 3.682915 28 C 4.234128 4.701943 3.806370 4.779261 4.686166 29 C 4.540501 5.063665 4.350782 5.133877 5.127585 30 C 4.237338 4.383077 3.849036 4.427715 4.660417 31 C 3.580540 3.107864 2.563027 3.125031 3.626141 32 H 3.131361 4.460423 5.201283 6.634645 7.614284 33 H 1.080491 2.855903 3.535334 4.813726 5.836588 34 H 4.362857 2.652027 1.924616 2.492073 3.080597 35 H 4.876394 2.750968 2.166582 1.092181 2.154730 36 H 8.143189 5.731984 5.869517 4.953868 5.684492 37 H 8.574686 6.486695 6.781566 6.303565 7.067529 38 H 10.033886 8.262101 8.511550 8.263939 8.883509 39 H 8.593505 7.243037 6.916109 7.065029 7.216695 40 H 6.843849 5.128227 4.620110 4.608394 4.789574 41 H 3.903622 3.806556 2.724856 3.871284 3.833616 42 H 5.364033 6.108177 5.433621 6.185646 6.095682 43 H 4.894505 5.066164 4.698285 5.102184 5.373545 44 H 2.736686 1.090441 2.190119 2.809478 4.228129 45 H 3.309684 1.090357 2.180559 2.760677 4.197399 46 H 6.018709 4.219334 2.780743 2.169158 1.091987 47 H 6.795555 4.715956 3.511036 2.171899 1.092393 48 H 5.800361 4.242582 2.824487 2.173870 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226578 1.365978 0.000000 19 C 7.735265 6.613961 5.702601 0.000000 20 C 3.596556 2.537556 1.474721 4.227964 0.000000 21 C 4.717060 3.034936 2.503603 3.719741 1.400151 22 C 5.973007 4.411750 3.775531 2.453617 2.420853 23 C 6.316636 5.202938 4.267034 1.435576 2.792389 24 C 5.538286 4.939201 3.764719 2.454073 2.420856 25 C 4.155608 3.756526 2.486763 3.720513 1.399725 26 C 3.866602 6.243119 5.749462 10.262200 6.751154 27 C 4.882650 7.241882 6.556948 10.503428 7.366957 28 C 6.138384 8.535617 7.910982 11.839708 8.748565 29 C 6.585682 8.991116 8.552298 12.884116 9.541144 30 C 5.873825 8.213007 7.955466 12.697103 9.080793 31 C 4.527241 6.847071 6.598073 11.453688 7.747816 32 H 6.805601 8.009935 7.107000 8.879994 7.184386 33 H 5.698420 7.610654 7.192305 11.229964 8.046751 34 H 2.457999 4.200451 3.180614 7.074544 3.776362 35 H 2.119957 4.266757 4.328930 9.790748 5.699069 36 H 3.489969 1.079758 2.208543 6.611165 2.939746 37 H 4.822974 2.753666 2.729131 4.584932 2.160952 38 H 6.859871 5.077535 4.648877 2.674891 3.403767 39 H 6.179782 5.875631 4.633387 2.675675 3.403880 40 H 3.777949 4.022709 2.686159 4.594101 2.150673 41 H 4.904818 7.145212 6.286135 9.746253 6.909157 42 H 7.650968 10.058981 9.630217 13.902990 10.613141 43 H 6.517091 8.771301 8.654327 13.588117 9.854688 44 H 3.357880 5.096708 4.952191 9.789537 6.060279 45 H 2.577395 3.928436 3.507205 8.031039 4.422268 46 H 2.771887 4.807078 4.203450 8.591448 5.103847 47 H 2.697744 4.501694 4.416899 9.467924 5.611566 48 H 3.440308 5.716814 5.412948 10.250585 6.539033 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407668 1.399585 0.000000 24 C 2.788802 2.426235 1.399031 0.000000 25 C 2.414099 2.788942 2.407745 1.386149 0.000000 26 C 8.007182 9.044255 9.000837 7.907667 6.705013 27 C 8.681519 9.584430 9.342040 8.136468 7.060650 28 C 10.064730 10.967849 10.702865 9.477258 8.425728 29 C 10.819721 11.822516 11.684506 10.514452 9.381463 30 C 10.294133 11.397364 11.421864 10.345898 9.123438 31 C 8.937373 10.064942 10.149415 9.123936 7.869174 32 H 7.940950 8.373662 8.098671 7.351064 6.863736 33 H 9.044894 10.002163 10.062842 9.176618 8.129875 34 H 5.095162 5.981250 5.821030 4.711741 3.530191 35 H 6.793331 8.061534 8.386142 7.534921 6.162544 36 H 2.942440 4.261711 5.272152 5.280909 4.280838 37 H 1.084443 2.133511 3.385767 3.873002 3.401661 38 H 2.147063 1.083876 2.157178 3.407905 3.872790 39 H 3.872778 3.408026 2.156634 1.083984 2.147738 40 H 3.395334 3.872489 3.390959 2.142653 1.083564 41 H 8.242446 9.030443 8.656091 7.397788 6.423781 42 H 11.897782 12.889464 12.723524 11.533873 10.422761 43 H 11.020918 12.176317 12.284263 11.254723 9.999551 44 H 6.997638 8.150070 8.470693 7.718409 6.494103 45 H 5.340707 6.428769 6.725045 6.024388 4.851035 46 H 6.462606 7.449612 7.320000 6.160077 4.928670 47 H 6.817009 7.974275 8.116993 7.144188 5.828007 48 H 7.844604 8.946734 8.938814 7.825301 6.543176 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405839 1.385360 0.000000 29 C 2.824982 2.428791 1.384996 0.000000 30 C 2.442937 2.786007 2.380960 1.390392 0.000000 31 C 1.394841 2.378976 2.720680 2.393950 1.384276 32 H 5.566317 5.501027 6.281938 7.050596 7.102706 33 H 3.044330 3.530646 3.905516 3.892467 3.446041 34 H 3.197014 3.608901 4.993347 5.876919 5.635252 35 H 2.757766 4.039541 4.998131 5.054867 4.098683 36 H 7.296678 8.317007 9.605672 10.030713 9.208070 37 H 8.305064 9.120025 10.488727 11.129237 10.479344 38 H 10.015529 10.600468 11.984715 12.809201 12.338336 39 H 8.135277 8.179776 9.467710 10.597801 10.570793 40 H 5.900538 6.141454 7.484907 8.489650 8.322661 41 H 2.145857 1.081636 2.146143 3.402915 3.867538 42 H 3.907951 3.404609 2.147408 1.083158 2.162384 43 H 3.410009 3.868915 3.377558 2.162371 1.083405 44 H 2.750565 3.990075 4.925221 4.984128 4.056004 45 H 3.461278 4.469424 5.690208 6.121032 5.430034 46 H 3.332473 3.678872 4.771866 5.477557 5.249680 47 H 4.010731 4.743577 5.667906 5.991472 5.427260 48 H 2.669045 3.205998 3.957607 4.272546 3.877688 31 32 33 34 35 31 C 0.000000 32 H 6.408487 0.000000 33 H 2.985799 4.162218 0.000000 34 H 4.435192 5.011958 4.928316 0.000000 35 H 2.822999 7.125783 4.723007 3.494290 0.000000 36 H 7.844547 8.822824 8.540285 5.240434 5.211887 37 H 9.100578 8.398427 9.217904 5.625534 6.805925 38 H 10.991359 9.119458 10.834682 7.001914 8.928481 39 H 9.425119 7.399728 9.455325 4.997796 8.072641 40 H 7.126278 6.512315 7.556097 2.755389 5.623715 41 H 3.366928 5.159791 4.110293 3.168678 4.522154 42 H 3.386797 7.810247 4.654513 6.930226 6.062299 43 H 2.135505 7.895797 3.966436 6.556871 4.571286 44 H 2.819351 5.160279 2.701143 3.632112 2.565026 45 H 4.112956 4.601943 3.798847 2.537839 3.069176 46 H 4.259654 7.385818 6.174285 2.652072 3.061316 47 H 4.433926 8.584134 6.758903 3.894475 2.513365 48 H 3.078267 7.834864 5.639077 3.746440 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336514 0.000000 38 H 4.726988 2.457848 0.000000 39 H 6.291361 4.956942 4.302693 0.000000 40 H 4.746936 4.297665 4.956345 2.472542 0.000000 41 H 8.220938 8.792499 10.068784 7.338574 5.459875 42 H 11.094681 12.212316 13.880627 11.576531 9.511284 43 H 9.717226 11.122343 13.085469 11.532091 9.240392 44 H 5.986881 7.000643 8.946424 8.243108 6.076016 45 H 4.834042 5.445653 7.240914 6.599269 4.560252 46 H 5.818041 6.900175 8.476742 6.381308 4.041046 47 H 5.393768 7.007741 8.908396 7.555166 5.156951 48 H 6.714686 8.126208 9.937391 8.086524 5.700614 41 42 43 44 45 41 H 0.000000 42 H 4.287736 0.000000 43 H 4.950528 2.518985 0.000000 44 H 4.472703 5.980976 4.535945 0.000000 45 H 4.538737 7.176141 6.086169 1.772217 0.000000 46 H 3.518368 6.437696 6.084224 4.762085 4.409480 47 H 4.912336 6.911237 6.007881 4.909299 4.851856 48 H 3.563698 5.174045 4.576176 4.425050 4.755236 46 47 48 46 H 0.000000 47 H 1.776092 0.000000 48 H 1.774403 1.771325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320493 0.0729799 0.0655358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5179794735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4755246106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000325 -0.000030 0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3648 3491. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543457 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 0.000003367 0.000000799 0.000005037 2 9 0.000005647 0.000002140 -0.000006800 3 9 0.000003073 -0.000002242 -0.000004218 4 8 -0.000006270 -0.000006516 0.000002691 5 7 0.000009136 0.000001873 -0.000000631 6 7 -0.000001225 0.000000105 0.000001445 7 7 -0.000000325 -0.000002740 0.000009742 8 7 0.000018425 -0.000007784 0.000003429 9 7 0.000006280 -0.000004618 0.000002142 10 6 0.000008557 -0.000004215 -0.000006574 11 6 -0.000003305 -0.000003760 -0.000007061 12 6 -0.000003324 0.000001424 0.000001942 13 6 0.000002845 0.000002125 0.000010108 14 6 0.000002968 -0.000007094 -0.000000246 15 6 0.000002830 0.000004955 0.000003636 16 6 -0.000008492 -0.000000999 0.000004370 17 6 -0.000001752 0.000000690 0.000000055 18 6 -0.000011796 0.000009961 0.000001210 19 6 -0.000008054 -0.000000822 -0.000002400 20 6 -0.000003863 -0.000001820 0.000000807 21 6 -0.000003354 0.000007068 -0.000000693 22 6 -0.000001889 -0.000000182 0.000000026 23 6 0.000006362 -0.000006146 -0.000005142 24 6 0.000001986 0.000000339 -0.000004032 25 6 0.000007936 -0.000004803 -0.000001543 26 6 0.000006757 0.000000313 -0.000000359 27 6 0.000000432 -0.000005920 0.000001745 28 6 -0.000000721 -0.000001115 0.000008129 29 6 -0.000003215 0.000003153 -0.000001111 30 6 -0.000003776 -0.000001823 0.000011363 31 6 -0.000007976 0.000010275 -0.000001817 32 1 0.000003807 0.000000154 0.000002351 33 1 0.000000069 0.000002387 -0.000000365 34 1 -0.000002286 0.000006130 -0.000011770 35 1 -0.000005279 0.000002894 -0.000002093 36 1 -0.000001471 -0.000000758 -0.000000367 37 1 0.000000587 -0.000001154 -0.000000268 38 1 -0.000001718 -0.000001558 0.000001472 39 1 -0.000003373 -0.000002586 -0.000002862 40 1 0.000000885 -0.000000559 -0.000004729 41 1 -0.000001488 0.000002446 -0.000001178 42 1 -0.000001884 0.000001929 -0.000002784 43 1 0.000000008 0.000002011 0.000000836 44 1 -0.000001995 0.000002381 -0.000001544 45 1 0.000003833 -0.000000189 -0.000000820 46 1 -0.000001083 0.000000585 0.000000364 47 1 -0.000003499 0.000001670 0.000002263 48 1 -0.000002379 0.000001596 -0.000003756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018425 RMS 0.000004538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012636 RMS 0.000002938 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 4.94D-09 DEPred=-8.71D-10 R=-5.67D+00 Trust test=-5.67D+00 RLast= 6.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00138 0.00222 0.00284 0.00372 Eigenvalues --- 0.00593 0.00747 0.00832 0.01012 0.01064 Eigenvalues --- 0.01364 0.01417 0.01492 0.01553 0.01720 Eigenvalues --- 0.01905 0.01952 0.01977 0.02027 0.02076 Eigenvalues --- 0.02108 0.02139 0.02165 0.02247 0.02292 Eigenvalues --- 0.02329 0.02371 0.02413 0.02506 0.02539 Eigenvalues --- 0.02817 0.03265 0.03293 0.03580 0.03828 Eigenvalues --- 0.04380 0.04591 0.04772 0.04868 0.04955 Eigenvalues --- 0.05244 0.05332 0.05596 0.06225 0.06704 Eigenvalues --- 0.07405 0.07638 0.07909 0.08630 0.09000 Eigenvalues --- 0.10702 0.11456 0.12045 0.12770 0.12881 Eigenvalues --- 0.13771 0.14012 0.14142 0.14199 0.15158 Eigenvalues --- 0.15244 0.15610 0.15781 0.15819 0.16094 Eigenvalues --- 0.16224 0.16898 0.17289 0.18469 0.18979 Eigenvalues --- 0.19405 0.20074 0.20666 0.21320 0.21535 Eigenvalues --- 0.21774 0.21996 0.22422 0.22637 0.23579 Eigenvalues --- 0.23894 0.24094 0.24748 0.25522 0.26187 Eigenvalues --- 0.27019 0.27262 0.27775 0.28952 0.29452 Eigenvalues --- 0.30534 0.31871 0.32409 0.32639 0.32960 Eigenvalues --- 0.34210 0.34345 0.34560 0.34618 0.34864 Eigenvalues --- 0.35090 0.35209 0.35533 0.35561 0.35587 Eigenvalues --- 0.35625 0.35765 0.35872 0.36158 0.36459 Eigenvalues --- 0.36765 0.36960 0.37592 0.38093 0.39033 Eigenvalues --- 0.39721 0.40128 0.42440 0.42651 0.43686 Eigenvalues --- 0.43876 0.44127 0.44911 0.45838 0.46424 Eigenvalues --- 0.47328 0.47624 0.47895 0.48511 0.49509 Eigenvalues --- 0.50071 0.50445 0.51764 0.53150 0.56469 Eigenvalues --- 0.60604 0.62701 1.17995 Eigenvalue 1 is 4.49D-08 Eigenvector: D76 D74 D75 D34 D31 1 -0.27864 -0.22613 -0.21995 -0.18192 -0.18059 D68 D73 D37 D10 D5 1 -0.17430 -0.16744 -0.16692 0.15863 -0.15129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-3.99783755D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00898 0.04471 0.01165 0.03055 0.90411 Iteration 1 RMS(Cart)= 0.00013843 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 3.27612 0.00000 -0.00001 0.00001 0.00000 3.27612 R2 3.24696 -0.00001 -0.00002 0.00001 -0.00001 3.24695 R3 2.56048 -0.00001 -0.00002 0.00000 -0.00002 2.56046 R4 2.54047 0.00001 0.00002 0.00000 0.00002 2.54048 R5 2.65316 -0.00001 -0.00001 0.00000 -0.00001 2.65315 R6 1.84050 -0.00001 -0.00002 0.00000 -0.00003 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73484 0.00000 0.00002 0.00000 0.00001 2.73486 R10 2.49442 0.00000 0.00001 -0.00001 0.00000 2.49442 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56898 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46182 0.00001 0.00002 -0.00001 0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00001 0.00001 -0.00001 0.00000 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R18 2.93585 0.00000 -0.00001 -0.00001 -0.00002 2.93582 R19 2.06063 0.00000 0.00001 -0.00001 0.00000 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84673 0.00000 0.00001 0.00000 0.00002 2.84675 R25 2.06392 0.00001 0.00002 0.00000 0.00002 2.06394 R26 2.06356 0.00000 0.00000 0.00001 0.00001 2.06356 R27 2.06432 0.00000 0.00001 0.00000 0.00000 2.06433 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64590 R34 2.64510 0.00001 0.00002 0.00000 0.00002 2.64512 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64483 0.00001 0.00001 0.00000 0.00002 2.64485 R38 2.04823 0.00000 0.00001 0.00000 0.00001 2.04824 R39 2.64379 0.00000 0.00001 0.00000 0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 -0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63587 0.00001 0.00001 0.00000 0.00002 2.63589 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61726 0.00001 0.00001 0.00000 0.00001 2.61728 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61590 -0.00001 -0.00002 0.00000 -0.00002 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00000 1.56315 A2 1.86169 -0.00001 -0.00002 0.00000 -0.00002 1.86167 A3 1.91279 0.00000 0.00001 -0.00001 0.00000 1.91279 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25651 0.00000 0.00000 0.00001 0.00001 2.25652 A6 1.78807 0.00000 0.00000 0.00001 0.00001 1.78808 A7 1.78561 0.00001 0.00002 0.00000 0.00002 1.78563 A8 1.95796 -0.00001 -0.00004 0.00001 -0.00003 1.95793 A9 2.00929 0.00000 -0.00001 0.00000 -0.00002 2.00928 A10 2.12265 0.00000 0.00001 0.00001 0.00002 2.12266 A11 2.15122 0.00000 0.00001 -0.00001 0.00000 2.15122 A12 1.92900 -0.00001 -0.00002 0.00000 -0.00002 1.92898 A13 2.14431 0.00000 0.00002 0.00001 0.00003 2.14435 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20983 A15 1.95460 0.00000 -0.00001 -0.00001 -0.00002 1.95458 A16 1.90151 0.00000 0.00001 0.00001 0.00002 1.90153 A17 1.85949 0.00000 -0.00002 -0.00001 -0.00002 1.85947 A18 1.93091 0.00000 0.00000 -0.00001 -0.00001 1.93090 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89736 0.00000 0.00003 0.00000 0.00003 1.89739 A21 1.91398 0.00000 0.00002 0.00000 0.00002 1.91401 A22 1.92945 -0.00001 -0.00004 -0.00001 -0.00004 1.92940 A23 1.86925 0.00000 -0.00002 -0.00001 -0.00003 1.86923 A24 1.91521 0.00000 0.00004 -0.00001 0.00003 1.91525 A25 1.90793 0.00000 0.00001 0.00002 0.00002 1.90796 A26 1.92742 0.00000 -0.00002 0.00001 -0.00001 1.92741 A27 1.94383 0.00000 -0.00002 0.00000 -0.00002 1.94382 A28 1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A29 1.88488 0.00000 0.00002 0.00002 0.00004 1.88491 A30 1.91495 0.00000 -0.00002 -0.00001 -0.00002 1.91493 A31 1.90248 0.00000 -0.00001 0.00000 -0.00002 1.90247 A32 1.88982 0.00000 0.00002 -0.00001 0.00001 1.88982 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92578 0.00000 -0.00002 0.00000 -0.00002 1.92576 A35 1.92863 0.00000 0.00002 0.00001 0.00003 1.92866 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00001 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 -0.00001 -0.00001 1.89102 A39 1.98466 0.00000 0.00001 0.00000 0.00001 1.98467 A40 2.14568 0.00000 -0.00001 0.00001 0.00000 2.14568 A41 2.15276 0.00000 0.00000 -0.00001 -0.00001 2.15275 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.24690 0.00000 0.00001 -0.00001 0.00000 2.24690 A45 1.99291 0.00001 0.00003 0.00000 0.00003 1.99294 A46 2.08176 -0.00001 -0.00003 -0.00001 -0.00004 2.08172 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11351 -0.00001 -0.00002 0.00001 -0.00002 2.11349 A49 2.09042 0.00000 0.00001 -0.00001 0.00000 2.09042 A50 2.07926 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10640 0.00000 -0.00001 0.00000 -0.00001 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00001 2.10007 A53 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A54 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A56 2.09547 0.00000 0.00001 0.00000 0.00001 2.09548 A57 2.09190 0.00000 -0.00002 0.00001 -0.00002 2.09188 A58 2.09322 0.00000 0.00002 -0.00001 0.00002 2.09323 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09525 0.00000 0.00001 0.00000 0.00001 2.09526 A62 2.09970 0.00000 -0.00001 0.00000 -0.00001 2.09969 A63 2.10624 0.00000 -0.00001 0.00000 -0.00001 2.10623 A64 2.08504 0.00000 0.00001 0.00000 0.00001 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09901 -0.00001 -0.00001 0.00000 -0.00001 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A68 2.04389 0.00000 0.00001 0.00000 0.00001 2.04390 A69 2.09309 0.00000 -0.00001 0.00000 -0.00001 2.09309 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10147 0.00000 0.00000 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00001 2.13795 A75 2.06227 0.00000 0.00000 -0.00001 -0.00001 2.06226 A76 2.10201 0.00000 0.00001 0.00000 0.00001 2.10203 A77 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11890 A78 2.08151 0.00000 0.00001 0.00000 0.00001 2.08152 A79 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11853 A80 2.08314 0.00000 0.00000 -0.00001 0.00000 2.08313 A81 2.08393 0.00001 0.00002 0.00000 0.00002 2.08395 A82 2.05155 -0.00001 -0.00001 0.00000 -0.00001 2.05154 A83 2.14765 0.00000 -0.00001 0.00000 -0.00001 2.14765 A84 3.14118 0.00000 0.00002 -0.00001 0.00001 3.14119 A85 3.14230 0.00000 -0.00005 0.00002 -0.00003 3.14227 D1 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D2 3.12793 0.00000 -0.00005 -0.00001 -0.00006 3.12787 D3 0.00810 0.00000 0.00003 0.00000 0.00003 0.00813 D4 -3.11279 0.00000 0.00008 0.00001 0.00009 -3.11269 D5 1.25630 0.00000 0.00002 -0.00003 -0.00001 1.25629 D6 -0.85769 0.00000 -0.00002 -0.00002 -0.00004 -0.85773 D7 -2.95834 0.00000 0.00003 -0.00002 0.00001 -2.95833 D8 0.00532 0.00000 -0.00001 -0.00003 -0.00004 0.00528 D9 3.08610 0.00000 0.00006 -0.00002 0.00004 3.08614 D10 -0.00645 0.00000 -0.00001 0.00004 0.00002 -0.00642 D11 -3.14117 0.00000 0.00005 0.00000 0.00005 -3.14112 D12 -3.08069 0.00000 -0.00009 0.00002 -0.00007 -3.08075 D13 0.06778 0.00000 -0.00003 -0.00001 -0.00004 0.06774 D14 -1.58726 0.00000 -0.00004 -0.00006 -0.00010 -1.58735 D15 2.55416 0.00000 -0.00003 -0.00005 -0.00008 2.55408 D16 0.51013 0.00000 -0.00006 -0.00006 -0.00012 0.51001 D17 1.48029 0.00000 0.00005 -0.00004 0.00001 1.48030 D18 -0.66148 0.00000 0.00006 -0.00004 0.00002 -0.66146 D19 -2.70551 0.00000 0.00003 -0.00004 -0.00002 -2.70553 D20 -0.00268 0.00000 0.00003 0.00001 0.00005 -0.00263 D21 3.13208 0.00000 -0.00006 0.00002 -0.00004 3.13204 D22 -0.00101 0.00000 -0.00004 0.00001 -0.00003 -0.00104 D23 -3.13564 0.00000 0.00005 0.00000 0.00005 -3.13558 D24 0.00442 0.00000 0.00003 -0.00003 0.00000 0.00442 D25 3.13882 0.00000 -0.00004 0.00001 -0.00002 3.13880 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.13609 0.00000 0.00004 0.00001 0.00005 -3.13604 D28 0.01501 0.00000 0.00002 0.00000 0.00003 0.01504 D29 -3.13656 0.00000 -0.00006 -0.00001 -0.00006 -3.13662 D30 0.94802 0.00000 0.00001 -0.00005 -0.00004 0.94798 D31 3.07057 0.00000 0.00000 -0.00006 -0.00006 3.07051 D32 -1.09642 0.00000 0.00001 -0.00005 -0.00004 -1.09646 D33 3.07301 0.00000 0.00001 -0.00005 -0.00004 3.07297 D34 -1.08763 0.00000 0.00000 -0.00006 -0.00006 -1.08768 D35 1.02857 0.00000 0.00001 -0.00005 -0.00003 1.02854 D36 -1.11498 0.00000 0.00004 -0.00004 0.00000 -1.11498 D37 1.00757 0.00000 0.00003 -0.00006 -0.00002 1.00755 D38 3.12377 0.00000 0.00004 -0.00004 0.00000 3.12377 D39 -1.04027 0.00000 0.00006 0.00003 0.00008 -1.04019 D40 1.09151 0.00000 0.00003 0.00002 0.00005 1.09157 D41 -3.12867 0.00000 0.00007 0.00002 0.00009 -3.12858 D42 3.12965 0.00000 0.00003 0.00004 0.00006 3.12972 D43 -1.02174 0.00000 0.00000 0.00003 0.00003 -1.02171 D44 1.04125 0.00000 0.00004 0.00003 0.00007 1.04132 D45 1.02522 0.00000 0.00000 0.00002 0.00002 1.02524 D46 -3.12617 0.00000 -0.00003 0.00001 -0.00001 -3.12619 D47 -1.06318 0.00000 0.00001 0.00001 0.00002 -1.06315 D48 -0.02983 0.00000 0.00011 0.00002 0.00013 -0.02970 D49 -3.13889 0.00000 0.00002 0.00000 0.00002 -3.13887 D50 2.04263 0.00000 0.00013 0.00002 0.00015 2.04279 D51 -1.06642 0.00000 0.00004 0.00000 0.00004 -1.06638 D52 -2.13177 0.00001 0.00018 0.00002 0.00020 -2.13157 D53 1.04236 0.00001 0.00009 0.00001 0.00009 1.04245 D54 1.00624 0.00000 -0.00009 0.00000 -0.00009 1.00615 D55 3.10300 0.00000 -0.00011 -0.00001 -0.00011 3.10289 D56 -1.08921 0.00000 -0.00011 0.00000 -0.00012 -1.08933 D57 -1.13232 0.00000 -0.00008 0.00000 -0.00008 -1.13240 D58 0.96444 0.00000 -0.00010 0.00000 -0.00010 0.96434 D59 3.05541 0.00000 -0.00010 0.00000 -0.00010 3.05531 D60 3.08417 0.00000 -0.00008 0.00002 -0.00007 3.08410 D61 -1.10226 0.00000 -0.00010 0.00001 -0.00008 -1.10234 D62 0.98871 0.00000 -0.00010 0.00002 -0.00009 0.98863 D63 2.36897 0.00000 0.00005 0.00000 0.00005 2.36903 D64 -0.78775 0.00000 0.00002 -0.00001 0.00000 -0.78774 D65 -1.76551 0.00000 0.00003 0.00000 0.00002 -1.76549 D66 1.36095 0.00000 -0.00001 -0.00001 -0.00002 1.36093 D67 0.30901 0.00000 0.00001 -0.00002 -0.00001 0.30900 D68 -2.84771 0.00000 -0.00002 -0.00003 -0.00006 -2.84777 D69 -0.01461 0.00000 -0.00004 0.00000 -0.00004 -0.01465 D70 3.13782 0.00000 0.00005 0.00001 0.00006 3.13788 D71 3.10421 0.00000 -0.00010 -0.00001 -0.00011 3.10410 D72 -0.02655 0.00000 -0.00001 0.00000 -0.00001 -0.02656 D73 2.83225 0.00000 -0.00005 -0.00002 -0.00007 2.83218 D74 -0.30733 0.00000 -0.00006 -0.00003 -0.00009 -0.30742 D75 -0.32067 0.00000 -0.00014 -0.00003 -0.00018 -0.32084 D76 2.82293 0.00000 -0.00015 -0.00005 -0.00020 2.82274 D77 3.13215 0.00000 -0.00006 -0.00001 -0.00007 3.13208 D78 -0.02835 0.00000 -0.00001 -0.00001 -0.00002 -0.02837 D79 -0.01144 0.00000 -0.00005 0.00001 -0.00005 -0.01149 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13576 0.00000 0.00005 0.00001 0.00006 -3.13571 D82 -0.00039 0.00000 0.00004 0.00001 0.00005 -0.00034 D83 0.00780 0.00000 0.00004 0.00000 0.00004 0.00784 D84 -3.14001 0.00000 0.00003 0.00000 0.00003 -3.13998 D85 0.00725 0.00000 0.00003 -0.00001 0.00002 0.00727 D86 3.13908 0.00000 0.00005 -0.00001 0.00004 3.13912 D87 -3.11570 0.00000 -0.00002 0.00000 -0.00002 -3.11572 D88 0.01614 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13840 0.00000 -0.00003 -0.00001 -0.00004 3.13836 D90 0.00068 0.00000 0.00001 0.00000 0.00001 0.00070 D91 0.00654 0.00000 -0.00004 -0.00001 -0.00005 0.00648 D92 -3.13118 0.00000 -0.00001 0.00001 0.00000 -3.13118 D93 3.14120 0.00000 0.00001 0.00002 0.00003 3.14123 D94 0.00255 0.00000 0.00005 0.00001 0.00007 0.00262 D95 -0.00427 0.00000 -0.00002 0.00000 -0.00002 -0.00430 D96 3.14026 0.00000 0.00002 0.00000 0.00001 3.14027 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00001 0.00000 0.00001 -3.13538 D99 3.13861 0.00000 -0.00004 0.00000 -0.00004 3.13857 D100 0.00326 0.00000 -0.00003 0.00000 -0.00003 0.00323 D101 -3.10921 0.00000 -0.00009 -0.00001 -0.00010 -3.10930 D102 0.02680 0.00000 -0.00011 -0.00002 -0.00013 0.02667 D103 0.00160 0.00000 0.00000 0.00001 0.00000 0.00160 D104 3.13760 0.00000 -0.00003 0.00000 -0.00003 3.13757 D105 -0.02275 0.00000 0.00006 0.00001 0.00007 -0.02268 D106 3.10808 0.00000 0.00010 -0.00002 0.00009 3.10817 D107 -3.13277 0.00000 -0.00003 -0.00001 -0.00004 -3.13281 D108 -0.00194 0.00000 0.00002 -0.00003 -0.00002 -0.00196 D109 3.13942 0.00000 0.00002 0.00000 0.00002 3.13944 D110 -0.00021 0.00000 -0.00001 0.00002 0.00000 -0.00020 D111 0.00346 0.00000 0.00004 0.00001 0.00005 0.00351 D112 -3.13617 0.00000 0.00001 0.00003 0.00004 -3.13613 D113 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D114 0.00030 0.00000 0.00001 -0.00001 -0.00001 0.00029 D115 -0.00094 0.00000 0.00002 -0.00002 0.00000 -0.00094 D116 3.13992 0.00000 0.00004 -0.00003 0.00001 3.13993 D117 0.00063 0.00000 -0.00001 -0.00001 -0.00002 0.00062 D118 3.14118 0.00000 0.00000 -0.00001 0.00000 3.14118 D119 -3.14022 0.00000 -0.00003 0.00001 -0.00002 -3.14024 D120 0.00033 0.00000 -0.00001 0.00001 -0.00001 0.00032 D121 3.13185 0.00000 0.00004 0.00001 0.00004 3.13189 D122 0.00083 0.00000 -0.00001 0.00003 0.00002 0.00085 D123 -0.00872 0.00000 0.00002 0.00001 0.00003 -0.00869 D124 -3.13974 0.00000 -0.00002 0.00003 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000717 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-5.728229D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992597 7.929263 6.676428 2 9 0 -2.010236 10.812056 2.836298 3 9 0 2.406613 9.472984 -0.004672 4 8 0 1.072749 8.393437 4.466302 5 7 0 1.119650 11.166027 5.085669 6 7 0 2.148912 10.902419 5.922192 7 7 0 2.709492 12.539951 4.466706 8 7 0 -0.511110 7.359001 6.486020 9 7 0 3.787811 4.282301 11.980611 10 6 0 3.073288 11.750830 5.512191 11 6 0 1.474282 12.137554 4.226583 12 6 0 -0.104149 10.395688 5.143548 13 6 0 -0.064863 9.168891 4.191178 14 6 0 -1.365214 8.318839 4.371047 15 6 0 -1.373226 7.103111 3.433121 16 6 0 -1.498697 7.859569 5.799541 17 6 0 -2.208934 7.238198 8.040450 18 6 0 -0.890690 7.009123 7.765410 19 6 0 2.996855 4.745362 11.269975 20 6 0 0.109857 6.431331 8.681849 21 6 0 -0.108000 6.401714 10.064627 22 6 0 0.832879 5.846643 10.916993 23 6 0 2.017108 5.317969 10.390717 24 6 0 2.250633 5.350202 9.011687 25 6 0 1.300387 5.904102 8.168106 26 6 0 0.060036 9.652970 2.749158 27 6 0 1.185030 9.327086 1.993783 28 6 0 1.308997 9.802136 0.698337 29 6 0 0.347652 10.602823 0.104243 30 6 0 -0.780351 10.934234 0.846522 31 6 0 -0.902620 10.458338 2.140648 32 1 0 4.042111 11.806746 5.987936 33 1 0 0.810292 12.515844 3.462723 34 1 0 0.910078 7.951558 5.318846 35 1 0 -2.220261 8.955967 4.134742 36 1 0 -2.757181 7.025075 8.945924 37 1 0 -1.010755 6.830079 10.485994 38 1 0 0.658728 5.829138 11.986647 39 1 0 3.169269 4.941101 8.607010 40 1 0 1.475195 5.925611 7.098949 41 1 0 1.959298 8.707869 2.426225 42 1 0 0.479474 10.957106 -0.910816 43 1 0 -1.564415 11.557504 0.433548 44 1 0 -0.944035 11.046237 4.897698 45 1 0 -0.211553 10.060715 6.175601 46 1 0 -0.493033 6.482663 3.614090 47 1 0 -2.268984 6.500588 3.600182 48 1 0 -1.365134 7.425054 2.389395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901237 0.000000 3 F 8.727637 5.419666 0.000000 4 O 4.650501 4.243988 4.788969 0.000000 5 N 5.469711 3.870549 5.516724 2.841315 0.000000 6 N 5.986956 5.179712 6.102246 3.093983 1.352272 7 N 7.658664 5.283908 5.430584 4.457858 2.190520 8 N 2.553279 5.243228 7.423686 2.767296 4.371934 9 N 9.349258 12.644110 13.133847 8.985424 10.101733 10 C 7.263249 5.820990 6.005733 4.045754 2.083415 11 C 6.607909 3.978907 5.086521 3.773208 1.344491 12 C 4.095864 3.021578 5.801679 2.419248 1.447224 13 C 4.035439 2.884470 4.879121 1.403989 2.488321 14 C 2.848671 2.997940 5.891150 2.440963 3.845999 15 C 3.718055 3.810282 5.632219 2.952152 5.045060 16 C 1.733646 4.214222 7.179376 2.945314 4.277618 17 C 1.718213 6.316260 9.540521 4.987841 5.936164 18 C 2.539794 6.325490 8.793008 4.081118 5.338757 19 C 8.192157 11.532677 12.239954 7.956167 9.110131 20 C 3.986319 7.606315 9.485905 4.748459 6.030717 21 C 4.704700 8.678615 10.823436 6.058248 6.999702 22 C 6.078977 9.901326 11.615066 6.939388 7.898254 23 C 6.761062 10.172205 11.201785 6.741588 7.946619 24 C 6.292572 9.280209 9.915463 5.595464 7.107500 25 C 4.975550 7.967209 8.986377 4.466762 6.100979 26 C 5.264331 2.374258 3.622485 2.358091 2.978490 27 C 6.429124 3.622802 2.346780 2.645308 3.598018 28 C 7.599273 4.075307 1.344367 4.029617 4.598340 29 C 7.842118 3.614905 2.351110 4.943148 5.072256 30 C 6.921827 2.342382 3.607842 4.795043 4.651247 31 C 5.597992 1.354939 4.065014 3.684367 3.641915 32 H 8.062010 6.895878 6.635710 4.773170 3.124961 33 H 6.769533 3.354203 4.881605 4.250916 2.133462 34 H 4.132118 4.782649 5.735347 0.973935 3.229722 35 H 2.847945 2.274892 6.229769 3.357126 4.116265 36 H 2.454300 7.226803 10.619331 6.050437 6.861405 37 H 4.432685 8.681760 11.345371 6.559098 7.245867 38 H 6.777988 10.755544 12.654029 7.956295 8.736036 39 H 7.115115 9.726074 9.761183 5.784417 7.439791 40 H 4.914704 7.361777 7.994550 3.630834 5.625093 41 H 6.572041 4.511426 2.587422 2.246498 3.717552 42 H 8.876338 4.501173 2.595684 5.986466 6.034177 43 H 7.360529 2.554928 4.506253 5.764465 5.385136 44 H 4.132313 2.332594 6.142898 3.360189 2.075688 45 H 3.539508 3.866616 6.737655 2.711263 2.044938 46 H 4.209322 4.653011 5.517735 2.613235 5.167223 47 H 3.468143 4.386255 6.609941 3.937032 5.954480 48 H 4.613190 3.476732 4.914432 3.345831 5.238218 6 7 8 9 10 6 N 0.000000 7 N 2.261459 0.000000 8 N 4.466478 6.425896 0.000000 9 N 9.122302 11.216520 7.624785 0.000000 10 C 1.319990 1.359448 5.751905 9.906055 0.000000 11 C 2.203582 1.321108 5.646362 11.277516 2.087861 12 C 2.437077 3.601743 3.345044 9.963247 3.473963 13 C 3.301868 4.374586 2.956541 9.969811 4.273112 14 C 4.629256 5.867722 2.474649 10.037568 5.725476 15 C 5.747666 6.877216 3.182596 10.375590 6.759831 16 C 4.751739 6.433605 1.302746 8.885361 6.010618 17 C 6.074895 8.066668 2.305093 7.760358 7.393092 18 C 5.272037 7.377859 1.379614 6.862350 6.578289 19 C 8.199216 10.350008 6.482527 1.159759 9.068324 20 C 5.635963 7.863890 2.463299 5.387718 6.864818 21 C 6.519951 8.772282 3.726302 4.831174 7.710921 22 C 7.227783 9.483050 4.871043 3.508571 8.312083 23 C 7.153403 9.366447 5.079800 2.595334 8.142311 24 C 6.354718 8.518209 4.247528 3.509678 7.341067 25 C 5.545025 7.727899 2.868391 4.832464 6.661929 26 C 3.999083 4.278346 4.421836 11.311945 4.595112 27 C 4.340868 4.331492 5.189455 11.487431 4.671108 28 C 5.404141 4.863910 6.540564 12.802453 5.484827 29 C 6.097772 5.325583 7.210196 13.886390 6.163840 30 C 5.860377 5.278547 6.682718 13.750791 6.106213 31 C 4.879459 4.773993 5.351768 12.528705 5.370818 32 H 2.099126 2.151186 6.384539 9.622583 1.080776 33 H 3.231722 2.148377 6.122046 12.215206 3.147494 34 H 3.256734 5.001738 1.932147 8.131661 4.376223 35 H 5.106205 6.103901 3.316625 10.931503 6.142499 36 H 6.945970 8.964472 3.347756 7.718099 8.253342 37 H 6.884456 9.092563 4.065612 5.634828 8.101353 38 H 8.045896 10.285434 5.828027 3.490545 9.100280 39 H 6.617151 8.665797 4.887743 3.492534 7.480610 40 H 5.158223 7.225073 2.525014 5.646175 6.245388 41 H 4.132044 4.405814 4.940071 10.687161 4.474793 42 H 7.034202 6.032919 8.284974 14.889157 6.972294 43 H 6.659065 5.958007 7.441054 14.659794 6.880282 44 H 3.261379 3.970540 4.038057 10.876988 4.124674 45 H 2.518825 4.195168 2.735937 9.114995 3.753237 46 H 5.642823 6.904625 3.002711 9.652249 6.638902 47 H 6.654746 7.874642 3.486409 10.575308 7.730504 48 H 6.076285 6.861484 4.185218 11.332306 6.940013 11 12 13 14 15 11 C 0.000000 12 C 2.523166 0.000000 13 C 3.344126 1.553572 0.000000 14 C 4.760902 2.549577 1.563922 0.000000 15 C 5.838107 3.921375 2.560060 1.535502 0.000000 16 C 5.441870 2.967657 2.521316 1.506433 2.487552 17 C 7.219096 4.774086 4.810562 3.917163 4.684457 18 C 6.664622 4.354495 4.256961 3.669090 4.360092 19 C 10.323376 8.892441 8.891068 8.910251 9.277546 20 C 7.366955 5.318035 5.262214 4.931687 5.495451 21 C 8.335840 6.337891 6.492806 6.137818 6.787461 22 C 9.205897 7.409757 7.555121 7.334355 7.902781 23 C 9.208580 7.603667 7.589367 7.528728 7.942874 24 C 8.340748 6.779707 6.571241 6.589589 6.879349 25 C 7.377111 5.594195 5.323412 5.230109 5.568296 26 C 3.218079 2.512308 1.526222 2.538064 3.003968 27 C 3.601081 3.567199 2.532943 3.629282 3.682720 28 C 4.234385 4.702041 3.806367 4.779161 4.685947 29 C 4.540747 5.063756 4.350789 5.133821 5.127459 30 C 4.237471 4.383117 3.849036 4.427712 4.660418 31 C 3.580580 3.107875 2.563041 3.125080 3.626224 32 H 3.131380 4.460442 5.201332 6.634680 7.614271 33 H 1.080494 2.855947 3.535341 4.813806 5.836634 34 H 4.362788 2.652010 1.924589 2.492021 3.080470 35 H 4.876533 2.751076 2.166625 1.092190 2.154719 36 H 8.143396 5.732161 5.869594 4.953876 5.684402 37 H 8.574668 6.486697 6.781553 6.303540 7.067458 38 H 10.033933 8.262164 8.511572 8.263916 8.883392 39 H 8.593605 7.243159 6.916169 7.064986 7.216486 40 H 6.843881 5.128305 4.620149 4.608352 4.789395 41 H 3.903750 3.806625 2.724854 3.871183 3.833380 42 H 5.364323 6.108284 5.433632 6.185581 6.095536 43 H 4.894614 5.066191 4.698288 5.102209 5.373602 44 H 2.736718 1.090442 2.190101 2.809529 4.228171 45 H 3.309678 1.090355 2.180551 2.760702 4.197392 46 H 6.018576 4.219270 2.780679 2.169153 1.091991 47 H 6.795572 4.715962 3.511020 2.171882 1.092395 48 H 5.800448 4.242654 2.824552 2.173890 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226560 1.365976 0.000000 19 C 7.735238 6.613947 5.702595 0.000000 20 C 3.596527 2.537562 1.474720 4.227959 0.000000 21 C 4.717026 3.034951 2.503587 3.719743 1.400147 22 C 5.972975 4.411752 3.775516 2.453611 2.420844 23 C 6.316606 5.202929 4.267028 1.435575 2.792384 24 C 5.538256 4.939187 3.764722 2.454087 2.420858 25 C 4.155577 3.756520 2.486776 3.720520 1.399737 26 C 3.866623 6.243165 5.749485 10.262253 6.751167 27 C 4.882601 7.241866 6.556923 10.503458 7.366928 28 C 6.138322 8.535587 7.910946 11.839736 8.748528 29 C 6.585657 8.991119 8.552289 12.884164 9.541133 30 C 5.873839 8.213046 7.955481 12.697156 9.080802 31 C 4.527295 6.847146 6.598118 11.453759 7.747851 32 H 6.805604 8.009994 7.106976 8.880069 7.184349 33 H 5.698512 7.610837 7.192386 11.230076 8.046812 34 H 2.457992 4.200505 3.180664 7.074621 3.776405 35 H 2.119977 4.266780 4.328939 9.790763 5.699072 36 H 3.489969 1.079759 2.208542 6.611145 2.939758 37 H 4.822943 2.753703 2.729112 4.584932 2.160951 38 H 6.859840 5.077539 4.648860 2.674888 3.403760 39 H 6.179744 5.875603 4.633386 2.675709 3.403878 40 H 3.777920 4.022700 2.686183 4.594115 2.150692 41 H 4.904753 7.145181 6.286101 9.746276 6.909117 42 H 7.650934 10.058975 9.630203 13.903044 10.613128 43 H 6.517126 8.771360 8.654355 13.588179 9.854710 44 H 3.357949 5.096864 4.952262 9.789666 6.060351 45 H 2.577441 3.928587 3.507268 8.031158 4.422331 46 H 2.771899 4.807059 4.203421 8.591281 5.103754 47 H 2.697657 4.501516 4.416721 9.467607 5.611330 48 H 3.440311 5.716759 5.412913 10.250482 6.538965 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788818 2.426246 1.399034 0.000000 25 C 2.414117 2.788950 2.407746 1.386146 0.000000 26 C 8.007183 9.044276 9.000877 7.907704 6.705034 27 C 8.681489 9.584423 9.342049 8.136467 7.060623 28 C 10.064698 10.967841 10.702870 9.477246 8.425687 29 C 10.819713 11.822532 11.684534 10.514463 9.381449 30 C 10.294137 11.397389 11.421903 10.345926 9.123448 31 C 8.937396 10.064984 10.149475 9.123992 7.869215 32 H 7.940856 8.373625 8.098725 7.351151 6.863774 33 H 9.044942 10.002243 10.062947 9.176709 8.129941 34 H 5.095188 5.981294 5.821098 4.711817 3.530255 35 H 6.793334 8.061544 8.386153 7.534921 6.162538 36 H 2.942489 4.261731 5.272142 5.280883 4.280822 37 H 1.084442 2.133516 3.385780 3.873018 3.401678 38 H 2.147062 1.083880 2.157193 3.407921 3.872802 39 H 3.872793 3.408041 2.156644 1.083983 2.147726 40 H 3.395354 3.872501 3.390965 2.142654 1.083568 41 H 8.242406 9.030425 8.656091 7.397778 6.423743 42 H 11.897776 12.889483 12.723554 11.533882 10.422743 43 H 11.020935 12.176353 12.284312 11.254761 9.999572 44 H 6.997693 8.150160 8.470814 7.718525 6.494194 45 H 5.340743 6.428844 6.725160 6.024506 4.851131 46 H 6.462526 7.449494 7.319836 6.159889 4.928505 47 H 6.816793 7.974014 8.116682 7.143858 5.827704 48 H 7.844539 8.946651 8.938710 7.825186 6.543073 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405831 1.385360 0.000000 29 C 2.824982 2.428800 1.385003 0.000000 30 C 2.442931 2.786011 2.380963 1.390397 0.000000 31 C 1.394851 2.378987 2.720683 2.393952 1.384265 32 H 5.566448 5.501352 6.282374 7.050978 7.102925 33 H 3.044356 3.530777 3.905733 3.892695 3.446178 34 H 3.196978 3.608839 4.993284 5.876871 5.635210 35 H 2.757791 4.039486 4.998055 5.054823 4.098691 36 H 7.296742 8.317003 9.605653 10.030732 9.208132 37 H 8.305055 9.119987 10.488690 11.129224 10.479341 38 H 10.015553 10.600469 11.984720 12.809229 12.338368 39 H 8.135322 8.179782 9.467702 10.597814 10.570824 40 H 5.900555 6.141412 7.484845 8.489616 8.322657 41 H 2.145856 1.081632 2.146138 3.402918 3.867537 42 H 3.907955 3.404625 2.147426 1.083161 2.162388 43 H 3.410006 3.868920 3.377562 2.162373 1.083406 44 H 2.750559 3.990127 4.925299 4.984203 4.056027 45 H 3.461289 4.469480 5.690286 6.121109 5.430068 46 H 3.332392 3.678591 4.771565 5.477362 5.249616 47 H 4.010747 4.743398 5.667705 5.991387 5.427328 48 H 2.669110 3.205865 3.957420 4.272444 3.877728 31 32 33 34 35 31 C 0.000000 32 H 6.408602 0.000000 33 H 2.985846 4.162231 0.000000 34 H 4.435173 5.011964 4.928271 0.000000 35 H 2.823067 7.125908 4.723196 3.494276 0.000000 36 H 7.844645 8.822950 8.540544 5.240501 5.211919 37 H 9.100591 8.398285 9.217943 5.625543 6.805932 38 H 10.991405 9.119408 10.834771 7.001958 8.928496 39 H 9.425180 7.399898 9.455432 4.997881 8.072631 40 H 7.126314 6.512384 7.556149 2.755464 5.623698 41 H 3.366938 5.160128 4.110379 3.168616 4.522091 42 H 3.386796 7.810700 4.654777 6.930182 6.062243 43 H 2.135493 7.895978 3.966554 6.556836 4.571320 44 H 2.819337 5.160295 2.701214 3.632098 2.565167 45 H 4.112969 4.601902 3.798885 2.537839 3.069280 46 H 4.259669 7.385698 6.174207 2.651899 3.061311 47 H 4.434070 8.584089 6.759004 3.894297 2.513367 48 H 3.078409 7.834986 5.639207 3.746395 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.727018 2.457847 0.000000 39 H 6.291313 4.956956 4.302717 0.000000 40 H 4.746909 4.297684 4.956361 2.472528 0.000000 41 H 8.220915 8.792451 10.068776 7.338575 5.459823 42 H 11.094689 12.212306 13.880660 11.576542 9.511242 43 H 9.717312 11.122354 13.085512 11.532130 9.240401 44 H 5.987101 7.000679 8.946517 8.243237 6.076100 45 H 4.834255 5.445661 7.240986 6.599406 4.560348 46 H 5.817992 6.900131 8.476636 6.381075 4.040850 47 H 5.393549 7.007575 8.908149 7.554794 5.156630 48 H 6.714600 8.126161 9.937314 8.086381 5.700499 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518983 0.000000 44 H 4.472749 5.981066 4.535956 0.000000 45 H 4.538789 7.176234 6.086196 1.772236 0.000000 46 H 3.518024 6.437483 6.084218 4.762064 4.409424 47 H 4.912091 6.911128 6.008027 4.909375 4.851835 48 H 3.563540 5.173912 4.576264 4.425141 4.755293 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320450 0.0729787 0.0655361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5077306422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4652762237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000229 0.000004 -0.000004 Rot= 1.000000 0.000000 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2927 902. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000002214 0.000000874 0.000000975 2 9 0.000000609 0.000000914 0.000001815 3 9 -0.000001487 -0.000000356 -0.000000465 4 8 -0.000001250 0.000000678 0.000000804 5 7 0.000003786 0.000006511 0.000002517 6 7 -0.000000313 -0.000007829 0.000000395 7 7 -0.000000104 0.000001711 -0.000000174 8 7 0.000002549 0.000000186 -0.000000530 9 7 0.000005387 -0.000005155 0.000002572 10 6 0.000001461 0.000000620 -0.000002530 11 6 0.000005612 -0.000002533 -0.000002668 12 6 0.000002293 0.000001339 0.000000668 13 6 -0.000000365 -0.000004044 0.000001161 14 6 -0.000002673 -0.000000245 0.000000686 15 6 0.000001305 -0.000001529 0.000000045 16 6 -0.000002016 0.000001374 -0.000000824 17 6 0.000000570 0.000000860 0.000001340 18 6 -0.000000563 -0.000000186 0.000000903 19 6 -0.000005822 -0.000001882 -0.000004694 20 6 -0.000001110 -0.000001564 -0.000000683 21 6 0.000000543 -0.000000108 -0.000000281 22 6 0.000000922 -0.000001586 -0.000000014 23 6 0.000000317 0.000000139 -0.000001618 24 6 0.000001005 -0.000001859 -0.000002120 25 6 -0.000001338 -0.000000852 0.000000858 26 6 -0.000004248 0.000000654 -0.000000104 27 6 -0.000000222 0.000000533 -0.000000399 28 6 0.000000454 0.000001629 -0.000000864 29 6 -0.000001998 0.000000808 0.000003259 30 6 -0.000000383 0.000001127 -0.000000735 31 6 0.000002035 0.000002286 0.000002378 32 1 0.000001393 -0.000002468 0.000000239 33 1 0.000000491 -0.000000801 0.000001350 34 1 -0.000000406 -0.000000612 0.000000080 35 1 0.000000356 0.000004038 -0.000000124 36 1 0.000000027 0.000002035 -0.000000123 37 1 0.000000148 -0.000000009 -0.000000407 38 1 0.000000613 -0.000001459 -0.000000938 39 1 -0.000001242 -0.000001996 -0.000001270 40 1 -0.000000773 -0.000000923 -0.000001700 41 1 -0.000000899 -0.000000930 -0.000000849 42 1 -0.000000905 0.000000858 -0.000000398 43 1 0.000000531 0.000001217 0.000000851 44 1 -0.000000055 0.000002684 0.000000968 45 1 0.000000931 -0.000000243 -0.000000071 46 1 -0.000003529 0.000001848 -0.000000543 47 1 -0.000002521 0.000001416 0.000001114 48 1 -0.000001330 0.000002828 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007829 RMS 0.000001954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007350 RMS 0.000001063 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= -4.82D-09 DEPred=-5.73D-09 R= 8.42D-01 Trust test= 8.42D-01 RLast= 7.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00160 0.00231 0.00346 0.00480 Eigenvalues --- 0.00626 0.00767 0.00836 0.00995 0.01303 Eigenvalues --- 0.01366 0.01491 0.01630 0.01693 0.01885 Eigenvalues --- 0.01908 0.01975 0.01981 0.02029 0.02079 Eigenvalues --- 0.02136 0.02161 0.02193 0.02233 0.02277 Eigenvalues --- 0.02352 0.02389 0.02446 0.02531 0.02673 Eigenvalues --- 0.02974 0.03322 0.03385 0.03560 0.04296 Eigenvalues --- 0.04584 0.04773 0.04810 0.04909 0.05132 Eigenvalues --- 0.05239 0.05491 0.05680 0.06260 0.06810 Eigenvalues --- 0.07365 0.07606 0.08108 0.08710 0.09759 Eigenvalues --- 0.11064 0.12003 0.12128 0.13017 0.13219 Eigenvalues --- 0.13853 0.13987 0.14118 0.14355 0.15129 Eigenvalues --- 0.15384 0.15653 0.15819 0.15838 0.16119 Eigenvalues --- 0.16290 0.17162 0.17593 0.18601 0.19147 Eigenvalues --- 0.19496 0.20366 0.20600 0.21021 0.21394 Eigenvalues --- 0.21998 0.22324 0.22418 0.22674 0.23666 Eigenvalues --- 0.24019 0.24594 0.24801 0.25902 0.26580 Eigenvalues --- 0.27199 0.27836 0.28158 0.28986 0.29426 Eigenvalues --- 0.31081 0.31984 0.32715 0.32911 0.33400 Eigenvalues --- 0.34224 0.34323 0.34735 0.34877 0.35038 Eigenvalues --- 0.35212 0.35240 0.35528 0.35538 0.35572 Eigenvalues --- 0.35702 0.35786 0.36003 0.36142 0.36565 Eigenvalues --- 0.36818 0.37015 0.38131 0.38341 0.39134 Eigenvalues --- 0.39765 0.40746 0.42723 0.42895 0.43423 Eigenvalues --- 0.43927 0.44344 0.45282 0.45959 0.46585 Eigenvalues --- 0.47536 0.47740 0.47979 0.48867 0.49255 Eigenvalues --- 0.49713 0.50420 0.51677 0.53165 0.56984 Eigenvalues --- 0.60783 0.63039 1.17965 Eigenvalue 1 is 3.99D-07 Eigenvector: D17 D19 D18 D14 D16 1 -0.28974 -0.28352 -0.27316 -0.26231 -0.25609 D15 D6 D39 D68 D64 1 -0.24573 -0.18104 0.15746 0.15442 0.14808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-5.55177332D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.25763 0.04194 0.20601 0.00209 0.49234 Iteration 1 RMS(Cart)= 0.00034599 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 3.27612 0.00000 -0.00001 0.00005 0.00004 3.27616 R2 3.24695 0.00000 0.00000 0.00000 -0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00002 0.00002 2.56048 R4 2.54048 0.00000 0.00000 -0.00002 -0.00002 2.54046 R5 2.65315 0.00000 0.00000 -0.00001 -0.00001 2.65314 R6 1.84047 0.00000 0.00000 -0.00005 -0.00004 1.84043 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55544 R8 2.54072 0.00000 0.00000 -0.00003 -0.00002 2.54069 R9 2.73486 0.00000 0.00000 -0.00002 -0.00002 2.73484 R10 2.49442 0.00000 0.00000 0.00001 0.00001 2.49443 R11 2.56898 0.00000 0.00000 0.00001 0.00002 2.56900 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49654 R13 2.46183 0.00000 0.00001 -0.00002 -0.00001 2.46182 R14 2.60709 0.00000 0.00000 -0.00002 -0.00002 2.60707 R15 2.19163 0.00001 0.00000 0.00006 0.00007 2.19170 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93582 0.00000 0.00001 -0.00005 -0.00004 2.93579 R19 2.06064 0.00000 0.00000 -0.00003 -0.00002 2.06061 R20 2.06047 0.00000 0.00000 -0.00003 -0.00003 2.06045 R21 2.95538 0.00000 0.00000 0.00005 0.00006 2.95544 R22 2.88414 0.00000 0.00000 -0.00004 -0.00004 2.88410 R23 2.90168 0.00000 0.00000 0.00004 0.00004 2.90171 R24 2.84675 0.00000 0.00000 -0.00003 -0.00003 2.84672 R25 2.06394 0.00000 0.00000 0.00003 0.00003 2.06397 R26 2.06356 0.00000 0.00000 -0.00003 -0.00004 2.06353 R27 2.06433 0.00000 0.00000 0.00002 0.00002 2.06435 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58132 0.00000 0.00000 -0.00001 -0.00001 2.58131 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 -0.00004 -0.00004 2.71280 R33 2.64590 0.00000 0.00000 0.00004 0.00004 2.64593 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64513 R35 2.61840 0.00000 0.00000 -0.00002 -0.00001 2.61839 R36 2.04930 0.00000 0.00000 0.00001 0.00001 2.04931 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64486 R38 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04823 R39 2.64379 0.00000 0.00000 0.00002 0.00002 2.64382 R40 2.61944 0.00000 0.00000 -0.00002 -0.00002 2.61942 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63371 0.00000 0.00000 0.00001 0.00002 2.63373 R44 2.63589 0.00000 0.00000 -0.00003 -0.00003 2.63586 R45 2.61795 0.00000 0.00000 0.00002 0.00002 2.61797 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00004 0.00003 2.61731 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 0.00003 0.00003 2.61591 R51 2.04734 0.00000 0.00000 0.00001 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00004 -0.00004 1.56311 A2 1.86167 0.00000 0.00000 -0.00018 -0.00018 1.86150 A3 1.91279 0.00000 0.00000 0.00001 0.00002 1.91281 A4 2.11195 0.00000 0.00000 -0.00009 -0.00009 2.11186 A5 2.25652 0.00000 -0.00001 0.00008 0.00007 2.25659 A6 1.78808 0.00000 -0.00001 0.00001 0.00000 1.78808 A7 1.78563 0.00000 0.00000 0.00002 0.00002 1.78564 A8 1.95793 0.00000 0.00000 0.00001 0.00000 1.95794 A9 2.00928 0.00000 0.00001 -0.00003 -0.00002 2.00925 A10 2.12266 0.00000 -0.00001 0.00002 0.00001 2.12267 A11 2.15122 0.00000 0.00000 0.00001 0.00002 2.15124 A12 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A13 2.14435 0.00000 -0.00001 -0.00001 -0.00002 2.14433 A14 2.20983 0.00000 0.00001 0.00002 0.00003 2.20987 A15 1.95458 0.00000 0.00001 -0.00003 -0.00002 1.95456 A16 1.90153 0.00000 -0.00001 0.00001 0.00000 1.90153 A17 1.85947 0.00000 0.00001 0.00001 0.00002 1.85949 A18 1.93090 0.00000 0.00000 -0.00001 -0.00001 1.93090 A19 1.91786 0.00000 -0.00001 0.00001 0.00001 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91401 0.00000 0.00000 0.00005 0.00005 1.91406 A22 1.92940 0.00000 0.00001 -0.00002 -0.00001 1.92939 A23 1.86923 0.00000 0.00001 -0.00005 -0.00004 1.86919 A24 1.91525 0.00000 0.00000 0.00004 0.00004 1.91529 A25 1.90796 0.00000 -0.00001 0.00003 0.00002 1.90797 A26 1.92741 0.00000 -0.00001 -0.00006 -0.00007 1.92735 A27 1.94382 0.00000 0.00000 0.00003 0.00003 1.94385 A28 1.92671 0.00000 0.00000 -0.00003 -0.00004 1.92667 A29 1.88491 0.00000 -0.00001 -0.00004 -0.00005 1.88486 A30 1.91493 0.00000 0.00001 -0.00012 -0.00012 1.91481 A31 1.90247 0.00000 0.00000 0.00008 0.00008 1.90255 A32 1.88982 0.00000 0.00001 0.00009 0.00010 1.88992 A33 1.92242 0.00000 0.00001 0.00002 0.00002 1.92244 A34 1.92576 0.00000 0.00000 0.00003 0.00003 1.92580 A35 1.92866 0.00000 -0.00001 0.00002 0.00001 1.92867 A36 1.89887 0.00000 0.00000 -0.00001 -0.00001 1.89886 A37 1.89637 0.00000 0.00000 -0.00003 -0.00003 1.89634 A38 1.89102 0.00000 0.00001 -0.00003 -0.00003 1.89099 A39 1.98467 0.00000 0.00000 0.00001 0.00001 1.98468 A40 2.14568 0.00000 0.00000 -0.00003 -0.00003 2.14565 A41 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A42 1.92598 0.00000 0.00000 0.00003 0.00003 1.92601 A43 2.11009 0.00000 -0.00001 -0.00001 -0.00002 2.11007 A44 2.24690 0.00000 0.00001 -0.00003 -0.00002 2.24688 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99292 A46 2.08172 0.00000 0.00001 0.00006 0.00007 2.08179 A47 2.20848 0.00000 -0.00001 -0.00005 -0.00006 2.20842 A48 2.11349 0.00000 -0.00001 -0.00001 -0.00001 2.11348 A49 2.09042 0.00000 0.00001 0.00002 0.00003 2.09045 A50 2.07927 0.00000 0.00000 -0.00001 -0.00001 2.07926 A51 2.10638 0.00000 0.00000 0.00001 0.00001 2.10639 A52 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 -0.00001 -0.00001 2.09953 A56 2.09548 0.00000 0.00000 0.00000 0.00001 2.09548 A57 2.09188 0.00000 0.00000 0.00009 0.00009 2.09197 A58 2.09323 0.00000 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-1.06309 D48 -0.02970 0.00000 -0.00001 0.00001 -0.00001 -0.02971 D49 -3.13887 0.00000 0.00000 0.00016 0.00016 -3.13871 D50 2.04279 0.00000 -0.00001 0.00006 0.00004 2.04283 D51 -1.06638 0.00000 0.00000 0.00021 0.00021 -1.06617 D52 -2.13157 0.00000 -0.00002 0.00009 0.00006 -2.13151 D53 1.04245 0.00000 -0.00001 0.00024 0.00023 1.04268 D54 1.00615 0.00000 0.00001 0.00007 0.00008 1.00623 D55 3.10289 0.00000 0.00002 0.00009 0.00010 3.10299 D56 -1.08933 0.00000 0.00001 0.00009 0.00010 -1.08923 D57 -1.13240 0.00000 0.00001 0.00018 0.00019 -1.13221 D58 0.96434 0.00000 0.00002 0.00019 0.00021 0.96455 D59 3.05531 0.00000 0.00001 0.00019 0.00021 3.05551 D60 3.08410 0.00000 0.00000 0.00009 0.00009 3.08419 D61 -1.10234 0.00000 0.00000 0.00011 0.00011 -1.10223 D62 0.98863 0.00000 0.00000 0.00011 0.00011 0.98873 D63 2.36903 0.00000 -0.00002 0.00008 0.00007 2.36909 D64 -0.78774 0.00000 0.00000 0.00025 0.00025 -0.78749 D65 -1.76549 0.00000 -0.00002 0.00002 0.00000 -1.76549 D66 1.36093 0.00000 0.00000 0.00019 0.00019 1.36111 D67 0.30900 0.00000 0.00000 0.00010 0.00009 0.30910 D68 -2.84777 0.00000 0.00001 0.00027 0.00028 -2.84749 D69 -0.01465 0.00000 0.00001 0.00005 0.00006 -0.01459 D70 3.13788 0.00000 0.00000 0.00006 0.00005 3.13793 D71 3.10410 0.00000 0.00001 0.00006 0.00006 3.10416 D72 -0.02656 0.00000 0.00000 0.00006 0.00005 -0.02651 D73 2.83218 0.00000 0.00003 -0.00026 -0.00023 2.83195 D74 -0.30742 0.00000 0.00004 -0.00023 -0.00018 -0.30761 D75 -0.32084 0.00000 0.00005 -0.00027 -0.00022 -0.32106 D76 2.82274 0.00000 0.00005 -0.00023 -0.00017 2.82256 D77 3.13208 0.00000 0.00001 0.00008 0.00009 3.13216 D78 -0.02837 0.00000 0.00001 0.00009 0.00010 -0.02826 D79 -0.01149 0.00000 0.00000 0.00004 0.00004 -0.01145 D80 3.11125 0.00000 0.00001 0.00005 0.00006 3.11131 D81 -3.13571 0.00000 -0.00001 -0.00006 -0.00007 -3.13578 D82 -0.00034 0.00000 -0.00001 -0.00003 -0.00004 -0.00038 D83 0.00784 0.00000 0.00000 -0.00003 -0.00003 0.00781 D84 -3.13998 0.00000 -0.00001 0.00001 0.00000 -3.13998 D85 0.00727 0.00000 0.00001 -0.00003 -0.00002 0.00725 D86 3.13912 0.00000 0.00001 -0.00004 -0.00003 3.13909 D87 -3.11572 0.00000 0.00000 -0.00004 -0.00004 -3.11576 D88 0.01613 0.00000 0.00000 -0.00005 -0.00005 0.01608 D89 3.13836 0.00000 0.00001 -0.00009 -0.00008 3.13828 D90 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D91 0.00648 0.00000 0.00001 -0.00008 -0.00007 0.00641 D92 -3.13118 0.00000 -0.00001 0.00000 0.00000 -3.13118 D93 3.14123 0.00000 -0.00002 0.00011 0.00009 3.14132 D94 0.00262 0.00000 -0.00001 0.00002 0.00001 0.00263 D95 -0.00430 0.00000 0.00000 0.00002 0.00002 -0.00427 D96 3.14027 0.00000 0.00001 -0.00006 -0.00005 3.14022 D97 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 D98 -3.13538 0.00000 0.00000 -0.00004 -0.00003 -3.13541 D99 3.13857 0.00000 0.00000 0.00008 0.00007 3.13865 D100 0.00323 0.00000 0.00000 0.00004 0.00004 0.00327 D101 -3.10930 0.00000 0.00001 0.00011 0.00011 -3.10919 D102 0.02667 0.00000 0.00002 0.00006 0.00008 0.02675 D103 0.00160 0.00000 -0.00001 -0.00004 -0.00005 0.00155 D104 3.13757 0.00000 0.00001 -0.00009 -0.00008 3.13749 D105 -0.02268 0.00000 -0.00001 -0.00008 -0.00009 -0.02277 D106 3.10817 0.00000 0.00001 -0.00012 -0.00011 3.10806 D107 -3.13281 0.00000 0.00001 0.00006 0.00007 -3.13274 D108 -0.00196 0.00000 0.00003 0.00003 0.00005 -0.00191 D109 3.13944 0.00000 0.00001 0.00004 0.00005 3.13948 D110 -0.00020 0.00000 -0.00001 0.00005 0.00003 -0.00017 D111 0.00351 0.00000 -0.00001 0.00009 0.00008 0.00359 D112 -3.13613 0.00000 -0.00002 0.00009 0.00007 -3.13606 D113 -3.14057 0.00000 0.00000 -0.00003 -0.00003 -3.14060 D114 0.00029 0.00000 0.00001 -0.00010 -0.00009 0.00020 D115 -0.00094 0.00000 0.00001 -0.00004 -0.00002 -0.00096 D116 3.13993 0.00000 0.00002 -0.00010 -0.00008 3.13985 D117 0.00062 0.00000 0.00000 0.00002 0.00002 0.00064 D118 3.14118 0.00000 0.00000 -0.00005 -0.00005 3.14113 D119 -3.14024 0.00000 -0.00001 0.00009 0.00008 -3.14016 D120 0.00032 0.00000 -0.00001 0.00002 0.00001 0.00033 D121 3.13189 0.00000 -0.00001 -0.00005 -0.00006 3.13183 D122 0.00085 0.00000 -0.00002 -0.00002 -0.00004 0.00081 D123 -0.00869 0.00000 -0.00001 0.00001 0.00001 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00005 0.00003 -3.13970 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001658 0.000006 NO RMS Displacement 0.000346 0.000004 NO Predicted change in Energy=-9.657914D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992673 7.928921 6.676209 2 9 0 -2.010086 10.812350 2.836759 3 9 0 2.406263 9.473163 -0.004949 4 8 0 1.072710 8.393225 4.466067 5 7 0 1.119735 11.165783 5.085671 6 7 0 2.148829 10.902286 5.922446 7 7 0 2.709761 12.539469 4.466709 8 7 0 -0.511090 7.358945 6.485862 9 7 0 3.787994 4.283178 11.980964 10 6 0 3.073310 11.750619 5.512495 11 6 0 1.474592 12.137044 4.226398 12 6 0 -0.104070 10.395476 5.143593 13 6 0 -0.064872 9.168776 4.191128 14 6 0 -1.365271 8.318724 4.370902 15 6 0 -1.373251 7.102947 3.433007 16 6 0 -1.498728 7.859340 5.799344 17 6 0 -2.208918 7.237991 8.040242 18 6 0 -0.890654 7.009021 7.765232 19 6 0 2.996936 4.745867 11.270139 20 6 0 0.109860 6.431301 8.681752 21 6 0 -0.108004 6.401929 10.064556 22 6 0 0.832865 5.847025 10.917029 23 6 0 2.017097 5.318236 10.390864 24 6 0 2.250604 5.350192 9.011812 25 6 0 1.300382 5.903938 8.168119 26 6 0 0.059963 9.652941 2.749154 27 6 0 1.184864 9.327066 1.993618 28 6 0 1.308786 9.802342 0.698239 29 6 0 0.347486 10.603294 0.104386 30 6 0 -0.780407 10.934705 0.846834 31 6 0 -0.902610 10.458572 2.140896 32 1 0 4.042015 11.806635 5.988454 33 1 0 0.810795 12.515085 3.462255 34 1 0 0.910007 7.951485 5.318650 35 1 0 -2.220273 8.955935 4.134577 36 1 0 -2.757142 7.024856 8.945728 37 1 0 -1.010781 6.830353 10.485833 38 1 0 0.658706 5.829745 11.986680 39 1 0 3.169263 4.941048 8.607222 40 1 0 1.475202 5.925253 7.098970 41 1 0 1.959121 8.707704 2.425878 42 1 0 0.479309 10.957804 -0.910591 43 1 0 -1.564406 11.558202 0.434078 44 1 0 -0.943946 11.046056 4.897847 45 1 0 -0.211418 10.060427 6.175611 46 1 0 -0.493158 6.482429 3.614099 47 1 0 -2.269090 6.500487 3.599928 48 1 0 -1.364971 7.424838 2.389264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901124 0.000000 3 F 8.727604 5.419673 0.000000 4 O 4.650553 4.243871 4.789010 0.000000 5 N 5.469825 3.870181 5.516750 2.841337 0.000000 6 N 5.986994 5.179394 6.102678 3.094262 1.352278 7 N 7.658772 5.283619 5.430476 4.457721 2.190505 8 N 2.553303 5.242990 7.423711 2.767260 4.371743 9 N 9.349295 12.643746 13.134201 8.985484 10.101234 10 C 7.263315 5.820723 6.006159 4.045924 2.083426 11 C 6.608050 3.978553 5.086115 3.772947 1.344478 12 C 4.095953 3.021285 5.801717 2.419268 1.447214 13 C 4.035454 2.884356 4.879162 1.403981 2.488281 14 C 2.848654 2.997925 5.891117 2.440974 3.846023 15 C 3.717946 3.810609 5.632246 2.952077 5.045088 16 C 1.733668 4.214104 7.179359 2.945327 4.277645 17 C 1.718209 6.315997 9.540492 4.987822 5.936074 18 C 2.539818 6.325211 8.793030 4.081091 5.338575 19 C 8.192157 11.532319 12.240255 7.956209 9.109712 20 C 3.986324 7.606031 9.486052 4.748497 6.030503 21 C 4.704669 8.678178 10.823536 6.058252 6.999352 22 C 6.078946 9.900889 11.615251 6.939421 7.897862 23 C 6.761075 10.171923 11.202134 6.741709 7.946329 24 C 6.292602 9.280083 9.915902 5.595648 7.107359 25 C 4.975608 7.967127 8.986734 4.466942 6.100912 26 C 5.264275 2.374238 3.622503 2.358036 2.978442 27 C 6.429096 3.622797 2.346792 2.645306 3.598043 28 C 7.599236 4.075327 1.344354 4.029625 4.598290 29 C 7.842053 3.614929 2.351109 4.943139 5.072077 30 C 6.921739 2.342409 3.607839 4.794998 4.650987 31 C 5.597907 1.354949 4.065012 3.684286 3.641665 32 H 8.062041 6.895629 6.636389 4.773447 3.124968 33 H 6.769695 3.353792 4.880605 4.250408 2.133434 34 H 4.132117 4.782393 5.735416 0.973912 3.229547 35 H 2.848026 2.274816 6.229610 3.357122 4.116268 36 H 2.454287 7.226529 10.619302 6.050418 6.861304 37 H 4.432604 8.681201 11.345357 6.559045 7.245467 38 H 6.777921 10.754993 12.654155 7.956284 8.735547 39 H 7.115171 9.726053 9.761749 5.784655 7.439705 40 H 4.914806 7.361888 7.995011 3.631124 5.625201 41 H 6.572068 4.511425 2.587428 2.246552 3.717690 42 H 8.876279 4.501208 2.595669 5.986455 6.033950 43 H 7.360423 2.554956 4.506257 5.764408 5.384787 44 H 4.132358 2.332243 6.142907 3.360185 2.075667 45 H 3.539674 3.866333 6.737689 2.711288 2.044933 46 H 4.209089 4.653337 5.518029 2.613223 5.167277 47 H 3.468069 4.386534 6.609907 3.937040 5.954541 48 H 4.613179 3.477307 4.914275 3.345620 5.238229 6 7 8 9 10 6 N 0.000000 7 N 2.261456 0.000000 8 N 4.466304 6.425628 0.000000 9 N 9.121683 11.215746 7.624869 0.000000 10 C 1.319997 1.359456 5.751709 9.905278 0.000000 11 C 2.203588 1.321113 5.646090 11.276894 2.087886 12 C 2.437011 3.601739 3.344827 9.962831 3.473938 13 C 3.301968 4.374484 2.956417 9.969714 4.273185 14 C 4.629360 5.867687 2.474642 10.037670 5.725568 15 C 5.747811 6.877158 3.182574 10.375795 6.759958 16 C 4.751773 6.433577 1.302739 8.885426 6.010646 17 C 6.074708 8.066549 2.305069 7.760359 7.392918 18 C 5.271795 7.377608 1.379603 6.862387 6.578037 19 C 8.198695 10.349365 6.482572 1.159796 9.067681 20 C 5.635679 7.863574 2.463339 5.387755 6.864500 21 C 6.519477 8.771834 3.726313 4.831204 7.710414 22 C 7.227260 9.482520 4.871074 3.508613 8.311498 23 C 7.153023 9.365982 5.079889 2.595349 8.141844 24 C 6.354549 8.517893 4.247643 3.509694 7.340812 25 C 5.544943 7.727682 2.868531 4.832480 6.661778 26 C 3.999250 4.278255 4.421709 11.311892 4.595276 27 C 4.341225 4.331400 5.189413 11.487566 4.671437 28 C 5.404432 4.863740 6.540544 12.802638 5.485106 29 C 6.097873 5.325315 7.210145 13.886471 6.163937 30 C 5.860316 5.278261 6.682606 13.750707 6.106164 31 C 4.879373 4.773758 5.351607 12.528535 5.370754 32 H 2.099132 2.151198 6.384366 9.621700 1.080770 33 H 3.231717 2.148394 6.121712 12.214598 3.147517 34 H 3.256758 5.001451 1.932099 8.131772 4.376170 35 H 5.106252 6.103873 3.316658 10.931593 6.142551 36 H 6.945736 8.964352 3.347732 7.718048 8.253126 37 H 6.883914 9.092100 4.065571 5.634870 8.100796 38 H 8.045252 10.284804 5.828026 3.490608 9.099568 39 H 6.617074 8.665506 4.887883 3.492528 7.480428 40 H 5.158376 7.225012 2.525219 5.646174 6.245457 41 H 4.132574 4.405777 4.940098 10.687417 4.475260 42 H 7.034257 6.032573 8.284937 14.889265 6.972333 43 H 6.658868 5.957643 7.440922 14.659630 6.880098 44 H 3.261247 3.970609 4.037814 10.876503 4.124626 45 H 2.518647 4.195150 2.735702 9.114495 3.753119 46 H 5.643021 6.904590 3.002602 9.652430 6.639082 47 H 6.654918 7.874616 3.486564 10.575750 7.730656 48 H 6.076414 6.861390 4.185160 11.332422 6.940122 11 12 13 14 15 11 C 0.000000 12 C 2.523188 0.000000 13 C 3.343921 1.553551 0.000000 14 C 4.760805 2.549623 1.563951 0.000000 15 C 5.837963 3.921438 2.560127 1.535521 0.000000 16 C 5.441833 2.967670 2.521294 1.506417 2.487454 17 C 7.219028 4.773957 4.810462 3.917114 4.684356 18 C 6.664409 4.354283 4.256839 3.669068 4.360035 19 C 10.322854 8.892069 8.890961 8.910310 9.277662 20 C 7.366694 5.317802 5.262130 4.931715 5.495458 21 C 8.335480 6.337531 6.492646 6.137794 6.787468 22 C 9.205471 7.409374 7.554979 7.334363 7.902840 23 C 9.208208 7.603392 7.589334 7.528831 7.943012 24 C 8.340488 6.779565 6.571302 6.589748 6.879502 25 C 7.376932 5.594118 5.323490 5.230273 5.568413 26 C 3.217793 2.512291 1.526201 2.538010 3.004036 27 C 3.600725 3.567239 2.532971 3.629244 3.682730 28 C 4.233938 4.702036 3.806391 4.779137 4.686045 29 C 4.540236 5.063665 4.350786 5.133805 5.127679 30 C 4.236991 4.382960 3.848999 4.427694 4.660700 31 C 3.580178 3.107706 2.562972 3.125049 3.626468 32 H 3.131401 4.460401 5.201462 6.634812 7.614467 33 H 1.080489 2.855979 3.534944 4.813558 5.836279 34 H 4.362416 2.651808 1.924446 2.491983 3.080412 35 H 4.876465 2.751128 2.166623 1.092207 2.154811 36 H 8.143348 5.732024 5.869492 4.953831 5.684307 37 H 8.574297 6.486274 6.781318 6.303435 7.067393 38 H 10.033428 8.261693 8.511365 8.263872 8.883425 39 H 8.593363 7.243081 6.916300 7.065204 7.216700 40 H 6.843830 5.128401 4.620370 4.608616 4.789566 41 H 3.903461 3.806745 2.724930 3.871176 3.833309 42 H 5.363753 6.108166 5.433626 6.185578 6.095797 43 H 4.894104 5.065970 4.698232 5.102201 5.373957 44 H 2.736864 1.090430 2.190069 2.809542 4.228258 45 H 3.309743 1.090341 2.180526 2.760776 4.197431 46 H 6.018439 4.219321 2.780800 2.169172 1.091971 47 H 6.795469 4.716053 3.511106 2.171929 1.092405 48 H 5.800264 4.242746 2.824587 2.173918 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431474 0.000000 18 C 2.226547 1.365971 0.000000 19 C 7.735264 6.613912 5.702595 0.000000 20 C 3.596544 2.537521 1.474719 4.227960 0.000000 21 C 4.717011 3.034911 2.503595 3.719761 1.400168 22 C 5.972976 4.411705 3.775523 2.453658 2.420863 23 C 6.316668 5.202892 4.267050 1.435554 2.792406 24 C 5.538345 4.939136 3.764728 2.454030 2.420852 25 C 4.155684 3.756492 2.486798 3.720478 1.399741 26 C 3.866547 6.243029 5.749350 10.262182 6.751088 27 C 4.882564 7.241798 6.556877 10.503563 7.366969 28 C 6.138295 8.535523 7.910915 11.839885 8.748591 29 C 6.585616 8.991011 8.552214 12.884219 9.541133 30 C 5.873773 8.212883 7.955337 12.697059 9.080703 31 C 4.527207 6.846960 6.597931 11.453582 7.747697 32 H 6.805640 8.009775 7.106705 8.879348 7.184004 33 H 5.698407 7.610805 7.192168 11.229560 8.046545 34 H 2.457959 4.200456 3.180626 7.074707 3.776460 35 H 2.120046 4.266811 4.328974 9.790822 5.699131 36 H 3.489943 1.079760 2.208529 6.611059 2.939675 37 H 4.822871 2.753655 2.729106 4.584977 2.160968 38 H 6.859804 5.077480 4.648853 2.674984 3.403770 39 H 6.179867 5.875564 4.633399 2.675615 3.403874 40 H 3.778092 4.022687 2.686212 4.594048 2.150685 41 H 4.904765 7.145186 6.286131 9.746496 6.909251 42 H 7.650904 10.058875 9.630140 13.903122 10.613142 43 H 6.517053 8.771166 8.654179 13.588009 9.854563 44 H 3.357922 5.096681 4.952008 9.789231 6.060067 45 H 2.577505 3.928486 3.507040 8.030709 4.422049 46 H 2.771705 4.806812 4.203238 8.591353 5.103661 47 H 2.697660 4.501546 4.416838 9.467939 5.611517 48 H 3.440251 5.716704 5.412848 10.250515 6.538934 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407680 1.399597 0.000000 24 C 2.788808 2.426248 1.399047 0.000000 25 C 2.414128 2.788964 2.407763 1.386136 0.000000 26 C 8.007022 9.044145 9.000877 7.907809 6.705136 27 C 8.681472 9.584459 9.342220 8.136730 7.060851 28 C 10.064690 10.967895 10.703079 9.477561 8.425956 29 C 10.819608 11.822477 11.684652 10.514713 9.381671 30 C 10.293909 11.397191 11.421877 10.346046 9.123569 31 C 8.937121 10.064728 10.149370 9.124023 7.869262 32 H 7.940283 8.372959 8.098199 7.350885 6.863623 33 H 9.044624 10.001858 10.062576 9.176400 8.129706 34 H 5.095202 5.981350 5.821255 4.712045 3.530484 35 H 6.793325 8.061552 8.386256 7.535088 6.162723 36 H 2.942405 4.261627 5.272033 5.280756 4.280728 37 H 1.084448 2.133517 3.385788 3.873015 3.401693 38 H 2.147045 1.083874 2.157196 3.407925 3.872811 39 H 3.872786 3.408043 2.156649 1.083987 2.147717 40 H 3.395358 3.872505 3.390972 2.142640 1.083557 41 H 8.242512 9.030592 8.656378 7.398134 6.424047 42 H 11.897679 12.889440 12.723695 11.534161 10.422989 43 H 11.020633 12.176072 12.284215 11.254831 9.999656 44 H 6.997256 8.149695 8.470474 7.718337 6.494079 45 H 5.340336 6.428400 6.724806 6.024276 4.850982 46 H 6.462446 7.449487 7.319923 6.159991 4.928543 47 H 6.816995 7.974278 8.117015 7.144180 5.827982 48 H 7.844515 8.946662 8.938779 7.825259 6.543119 26 27 28 29 30 26 C 0.000000 27 C 1.393711 0.000000 28 C 2.405854 1.385371 0.000000 29 C 2.825002 2.428818 1.385021 0.000000 30 C 2.442941 2.786019 2.380977 1.390397 0.000000 31 C 1.394835 2.378979 2.720693 2.393963 1.384281 32 H 5.566704 5.501844 6.282843 7.051229 7.102976 33 H 3.043703 3.529912 3.904709 3.891643 3.445280 34 H 3.196849 3.608824 4.993286 5.876826 5.635090 35 H 2.757661 4.039357 4.997908 5.054664 4.098537 36 H 7.296605 8.316935 9.605586 10.030617 9.207958 37 H 8.304800 9.119876 10.488570 11.128990 10.478982 38 H 10.015349 10.600443 11.984701 12.809081 12.338065 39 H 8.135518 8.180144 9.468135 10.598193 10.571066 40 H 5.900802 6.141763 7.485244 8.489996 8.322955 41 H 2.145875 1.081634 2.146137 3.402933 3.867547 42 H 3.907972 3.404636 2.147430 1.083158 2.162397 43 H 3.410011 3.868930 3.377582 2.162378 1.083408 44 H 2.750542 3.990150 4.925275 4.984085 4.055842 45 H 3.461257 4.469506 5.690276 6.121018 5.429915 46 H 3.332599 3.678814 4.771904 5.477801 5.250050 47 H 4.010770 4.743373 5.667738 5.991521 5.427522 48 H 2.669158 3.205724 3.957407 4.272676 3.878140 31 32 33 34 35 31 C 0.000000 32 H 6.408610 0.000000 33 H 2.985128 4.162254 0.000000 34 H 4.434996 5.012014 4.927726 0.000000 35 H 2.822927 7.125981 4.723022 3.494225 0.000000 36 H 7.844452 8.822665 8.540566 5.240450 5.211954 37 H 9.100200 8.397651 9.217644 5.625490 6.805837 38 H 10.991052 9.118592 10.834331 7.001968 8.928444 39 H 9.425317 7.399725 9.455110 4.998167 8.072854 40 H 7.126533 6.512483 7.555992 2.755830 5.623984 41 H 3.366935 5.160792 4.109608 3.168697 4.522014 42 H 3.386814 7.810903 4.653685 6.930144 6.062091 43 H 2.135507 7.895870 3.965736 6.556690 4.571176 44 H 2.819153 5.160204 2.701497 3.631885 2.565189 45 H 4.112808 4.601734 3.799022 2.537639 3.069401 46 H 4.260010 7.385968 6.173838 2.651885 3.061381 47 H 4.434240 8.584306 6.758701 3.894363 2.513456 48 H 3.078800 7.835165 5.638784 3.746223 2.474252 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726913 2.457834 0.000000 39 H 6.291194 4.956957 4.302722 0.000000 40 H 4.746829 4.297692 4.956360 2.472515 0.000000 41 H 8.220922 8.792476 10.068897 7.339017 5.460220 42 H 11.094581 12.212071 13.880518 11.576959 9.511648 43 H 9.717100 11.121908 13.085109 11.532331 9.240678 44 H 5.986908 7.000157 8.945946 8.243123 6.076170 45 H 4.834144 5.445215 7.240464 6.599226 4.560367 46 H 5.817741 6.899978 8.476609 6.381259 4.040942 47 H 5.393583 7.007698 8.908395 7.555166 5.156929 48 H 6.714562 8.126087 9.937303 8.086501 5.700585 41 42 43 44 45 41 H 0.000000 42 H 4.287752 0.000000 43 H 4.950540 2.519005 0.000000 44 H 4.472842 5.980919 4.535692 0.000000 45 H 4.538898 7.176117 6.085977 1.772214 0.000000 46 H 3.518152 6.437972 6.084700 4.762132 4.409398 47 H 4.912024 6.911307 6.008301 4.909460 4.851941 48 H 3.563239 5.174192 4.576814 4.425321 4.755359 46 47 48 46 H 0.000000 47 H 1.776081 0.000000 48 H 1.774377 1.771317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320523 0.0729809 0.0655363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5256168799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4831616825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000248 -0.000034 0.000034 Rot= 1.000000 0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3660 3553. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3632 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543455 A.U. after 6 cycles NFock= 6 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 0.000017239 -0.000002766 -0.000001303 2 9 0.000001501 0.000000679 -0.000007972 3 9 0.000005847 -0.000000982 -0.000001243 4 8 -0.000004916 0.000016168 0.000004707 5 7 0.000017993 -0.000019886 0.000019110 6 7 0.000001240 0.000013159 0.000006724 7 7 0.000002463 0.000004129 0.000003466 8 7 0.000010072 -0.000011851 -0.000008221 9 7 -0.000053545 0.000021954 -0.000056734 10 6 -0.000013333 -0.000008654 -0.000019960 11 6 0.000012854 0.000003392 0.000003417 12 6 -0.000003226 0.000003489 -0.000013064 13 6 -0.000009420 -0.000026533 -0.000031140 14 6 0.000009959 -0.000006262 -0.000001378 15 6 -0.000012576 0.000015263 -0.000015299 16 6 -0.000022184 0.000027373 0.000010665 17 6 -0.000010986 -0.000001585 0.000010883 18 6 -0.000009457 -0.000000540 0.000011815 19 6 0.000053535 -0.000026407 0.000074414 20 6 0.000005494 -0.000000220 0.000013327 21 6 -0.000005769 0.000002266 -0.000018679 22 6 0.000008246 -0.000008518 0.000003072 23 6 -0.000002151 0.000001672 -0.000032435 24 6 0.000007848 -0.000002561 0.000007490 25 6 -0.000013896 0.000007037 0.000003618 26 6 0.000006536 0.000016494 -0.000007870 27 6 -0.000000101 -0.000000150 -0.000006810 28 6 -0.000021142 0.000006103 0.000006314 29 6 0.000006287 -0.000006248 0.000014623 30 6 0.000000105 0.000002000 0.000009558 31 6 -0.000008867 0.000007686 -0.000014396 32 1 0.000005328 -0.000002615 0.000000174 33 1 -0.000000028 0.000006307 0.000000070 34 1 0.000013836 -0.000023588 0.000021849 35 1 0.000004661 -0.000012211 0.000006190 36 1 0.000000244 -0.000000226 -0.000001243 37 1 0.000005821 0.000000511 -0.000001334 38 1 0.000000715 -0.000002401 0.000002947 39 1 -0.000004520 -0.000003521 -0.000000809 40 1 0.000000533 -0.000000072 -0.000010363 41 1 -0.000003484 -0.000001651 -0.000000309 42 1 -0.000003533 -0.000000161 -0.000003040 43 1 0.000001115 -0.000000301 0.000000653 44 1 -0.000007067 0.000004461 0.000000430 45 1 0.000003809 -0.000000176 0.000008620 46 1 0.000007302 -0.000002786 0.000005025 47 1 0.000001753 0.000008148 0.000004129 48 1 -0.000002135 0.000004581 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074414 RMS 0.000014285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000080014 RMS 0.000008219 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= 3.40D-08 DEPred=-9.66D-10 R=-3.52D+01 Trust test=-3.52D+01 RLast= 1.60D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00002 0.00157 0.00266 0.00330 0.00457 Eigenvalues --- 0.00660 0.00768 0.00815 0.01200 0.01272 Eigenvalues --- 0.01467 0.01582 0.01644 0.01838 0.01897 Eigenvalues --- 0.01938 0.01957 0.02001 0.02043 0.02084 Eigenvalues --- 0.02117 0.02161 0.02196 0.02245 0.02313 Eigenvalues --- 0.02387 0.02395 0.02477 0.02552 0.02672 Eigenvalues --- 0.03168 0.03331 0.03404 0.04119 0.04325 Eigenvalues --- 0.04674 0.04775 0.04799 0.04954 0.05105 Eigenvalues --- 0.05436 0.05670 0.05820 0.06169 0.06853 Eigenvalues --- 0.07405 0.07639 0.08078 0.08757 0.09964 Eigenvalues --- 0.11071 0.12153 0.12471 0.13093 0.13682 Eigenvalues --- 0.13835 0.14085 0.14239 0.14855 0.15160 Eigenvalues --- 0.15318 0.15556 0.15817 0.15931 0.16089 Eigenvalues --- 0.16321 0.17045 0.17592 0.17692 0.19444 Eigenvalues --- 0.19565 0.20243 0.20747 0.21295 0.21499 Eigenvalues --- 0.22050 0.22131 0.22439 0.22723 0.23361 Eigenvalues --- 0.24117 0.24536 0.25233 0.25895 0.26695 Eigenvalues --- 0.26917 0.27879 0.27936 0.29389 0.29871 Eigenvalues --- 0.31223 0.31621 0.32751 0.33178 0.33412 Eigenvalues --- 0.34288 0.34430 0.34733 0.34814 0.35054 Eigenvalues --- 0.35198 0.35336 0.35415 0.35552 0.35615 Eigenvalues --- 0.35663 0.35694 0.36023 0.36380 0.36641 Eigenvalues --- 0.36726 0.36888 0.37956 0.38479 0.39173 Eigenvalues --- 0.39961 0.41272 0.42291 0.42884 0.43814 Eigenvalues --- 0.44272 0.44616 0.45204 0.46228 0.46442 Eigenvalues --- 0.47534 0.47794 0.47963 0.48775 0.49167 Eigenvalues --- 0.50068 0.50951 0.51753 0.53448 0.56779 Eigenvalues --- 0.60762 0.62867 1.23566 Eigenvalue 1 is 1.77D-05 Eigenvector: D66 D68 D64 D65 D67 1 -0.25243 -0.24815 -0.24224 -0.24121 -0.23694 D63 D6 D76 D33 D34 1 -0.23103 0.22608 -0.20447 0.20428 0.20229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-2.67700803D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02086 0.78267 0.06484 0.12933 0.00230 Iteration 1 RMS(Cart)= 0.00034711 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27616 -0.00001 -0.00004 -0.00001 -0.00006 3.27610 R2 3.24694 0.00000 0.00001 -0.00002 -0.00001 3.24694 R3 2.56048 -0.00001 -0.00002 -0.00001 -0.00002 2.56046 R4 2.54046 0.00001 0.00002 0.00000 0.00003 2.54049 R5 2.65314 0.00002 0.00001 0.00000 0.00001 2.65315 R6 1.84043 0.00003 0.00005 0.00000 0.00005 1.84047 R7 2.55544 -0.00001 -0.00001 0.00000 -0.00001 2.55543 R8 2.54069 0.00001 0.00003 0.00000 0.00002 2.54072 R9 2.73484 0.00001 0.00002 0.00001 0.00003 2.73486 R10 2.49443 0.00000 -0.00001 0.00001 -0.00001 2.49442 R11 2.56900 -0.00001 -0.00001 0.00000 -0.00002 2.56898 R12 2.49654 -0.00001 -0.00001 0.00000 -0.00001 2.49653 R13 2.46182 0.00001 0.00001 0.00001 0.00002 2.46184 R14 2.60707 0.00001 0.00002 0.00001 0.00003 2.60710 R15 2.19170 -0.00008 -0.00007 0.00000 -0.00007 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93579 0.00001 0.00004 0.00000 0.00004 2.93583 R19 2.06061 0.00001 0.00002 0.00001 0.00003 2.06064 R20 2.06045 0.00001 0.00003 0.00000 0.00003 2.06047 R21 2.95544 -0.00001 -0.00005 -0.00001 -0.00006 2.95538 R22 2.88410 0.00002 0.00004 0.00000 0.00004 2.88414 R23 2.90171 -0.00001 -0.00004 0.00000 -0.00003 2.90168 R24 2.84672 0.00001 0.00003 0.00000 0.00003 2.84675 R25 2.06397 -0.00001 -0.00003 0.00001 -0.00003 2.06395 R26 2.06353 0.00001 0.00004 -0.00001 0.00003 2.06355 R27 2.06435 -0.00001 -0.00002 0.00000 -0.00001 2.06433 R28 2.06412 0.00000 -0.00001 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00001 0.00000 0.00001 2.58132 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78681 R32 2.71280 0.00001 0.00004 0.00001 0.00005 2.71285 R33 2.64593 -0.00002 -0.00004 -0.00001 -0.00005 2.64589 R34 2.64513 -0.00001 -0.00001 0.00000 -0.00001 2.64511 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930 R37 2.64486 0.00000 -0.00001 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00001 0.00000 0.00001 2.04824 R39 2.64382 -0.00001 -0.00002 0.00001 -0.00002 2.64380 R40 2.61942 0.00001 0.00002 0.00000 0.00002 2.61944 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63373 -0.00001 -0.00002 0.00000 -0.00001 2.63372 R44 2.63586 0.00001 0.00003 0.00000 0.00003 2.63588 R45 2.61797 -0.00001 -0.00002 0.00000 -0.00002 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61731 -0.00001 -0.00003 0.00000 -0.00004 2.61727 R48 2.62747 -0.00001 0.00000 0.00000 -0.00001 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61591 -0.00001 -0.00003 0.00000 -0.00003 2.61589 R51 2.04734 0.00000 0.00000 0.00000 -0.00001 2.04734 A1 1.56311 0.00001 0.00003 0.00001 0.00005 1.56316 A2 1.86150 0.00004 0.00017 -0.00003 0.00014 1.86164 A3 1.91281 -0.00001 -0.00001 0.00001 -0.00001 1.91280 A4 2.11186 0.00001 0.00009 0.00000 0.00009 2.11195 A5 2.25659 0.00000 -0.00007 -0.00001 -0.00008 2.25651 A6 1.78808 0.00000 0.00000 0.00000 -0.00001 1.78807 A7 1.78564 -0.00001 -0.00002 0.00001 -0.00001 1.78563 A8 1.95794 0.00000 0.00000 -0.00001 -0.00001 1.95793 A9 2.00925 0.00001 0.00002 0.00000 0.00002 2.00928 A10 2.12267 -0.00001 -0.00001 -0.00001 -0.00002 2.12265 A11 2.15124 -0.00001 -0.00002 0.00001 0.00000 2.15123 A12 1.92897 0.00000 0.00001 -0.00001 0.00001 1.92898 A13 2.14433 0.00000 0.00002 -0.00001 0.00001 2.14434 A14 2.20987 -0.00001 -0.00003 0.00001 -0.00002 2.20985 A15 1.95456 0.00001 0.00002 -0.00003 -0.00001 1.95455 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85949 -0.00001 -0.00002 0.00000 -0.00001 1.85947 A18 1.93090 0.00000 0.00000 0.00002 0.00002 1.93092 A19 1.91786 0.00000 -0.00001 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91406 -0.00001 -0.00005 -0.00002 -0.00007 1.91399 A22 1.92939 0.00001 0.00001 0.00000 0.00001 1.92940 A23 1.86919 0.00000 0.00004 0.00001 0.00005 1.86924 A24 1.91529 0.00000 -0.00005 0.00004 0.00000 1.91529 A25 1.90797 0.00000 -0.00002 -0.00002 -0.00004 1.90794 A26 1.92735 0.00000 0.00007 -0.00001 0.00005 1.92740 A27 1.94385 -0.00001 -0.00003 -0.00001 -0.00004 1.94381 A28 1.92667 0.00000 0.00003 0.00002 0.00005 1.92672 A29 1.88486 0.00001 0.00005 -0.00002 0.00003 1.88489 A30 1.91481 0.00002 0.00012 0.00000 0.00012 1.91493 A31 1.90255 0.00000 -0.00008 0.00001 -0.00008 1.90247 A32 1.88992 -0.00001 -0.00009 0.00000 -0.00009 1.88983 A33 1.92244 0.00000 -0.00002 0.00000 -0.00002 1.92242 A34 1.92580 -0.00001 -0.00003 0.00000 -0.00003 1.92576 A35 1.92867 0.00000 -0.00002 -0.00001 -0.00003 1.92865 A36 1.89886 0.00000 0.00001 0.00001 0.00002 1.89888 A37 1.89634 0.00000 0.00003 0.00000 0.00003 1.89637 A38 1.89099 0.00000 0.00003 0.00001 0.00004 1.89103 A39 1.98468 -0.00001 -0.00001 0.00000 -0.00002 1.98467 A40 2.14565 0.00001 0.00003 -0.00001 0.00002 2.14567 A41 2.15277 0.00000 -0.00002 0.00001 -0.00001 2.15276 A42 1.92601 -0.00001 -0.00003 -0.00001 -0.00004 1.92597 A43 2.11007 0.00000 0.00001 0.00000 0.00002 2.11009 A44 2.24688 0.00001 0.00002 0.00000 0.00002 2.24690 A45 1.99292 0.00000 0.00001 0.00000 0.00002 1.99294 A46 2.08179 -0.00002 -0.00006 0.00000 -0.00006 2.08172 A47 2.20842 0.00001 0.00005 0.00000 0.00005 2.20847 A48 2.11348 0.00000 0.00001 -0.00001 0.00000 2.11348 A49 2.09045 -0.00001 -0.00003 0.00001 -0.00001 2.09043 A50 2.07926 0.00000 0.00001 0.00000 0.00001 2.07927 A51 2.10639 0.00000 -0.00001 0.00000 -0.00001 2.10639 A52 2.10006 0.00000 0.00001 -0.00001 0.00001 2.10007 A53 2.07658 0.00000 0.00000 0.00001 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09953 0.00000 0.00001 0.00001 0.00002 2.09955 A56 2.09548 0.00000 -0.00001 -0.00001 -0.00001 2.09547 A57 2.09197 -0.00002 -0.00008 -0.00001 -0.00009 2.09188 A58 2.09316 0.00001 0.00007 0.00001 0.00008 2.09324 A59 2.09805 0.00000 0.00002 0.00000 0.00001 2.09806 A60 2.08826 0.00000 -0.00002 0.00000 -0.00002 2.08824 A61 2.09524 0.00000 0.00001 0.00000 0.00001 2.09525 A62 2.09968 0.00000 0.00001 0.00001 0.00001 2.09969 A63 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09189 0.00000 -0.00001 0.00000 -0.00001 2.09188 A66 2.09905 -0.00001 -0.00005 0.00000 -0.00005 2.09900 A67 2.13980 0.00002 0.00005 -0.00001 0.00004 2.13985 A68 2.04389 0.00000 0.00000 0.00001 0.00001 2.04390 A69 2.09309 0.00000 -0.00001 0.00000 -0.00001 2.09308 A70 2.08863 0.00000 -0.00002 0.00000 -0.00001 2.08862 A71 2.10144 0.00000 0.00002 0.00000 0.00003 2.10147 A72 2.06930 0.00000 -0.00002 0.00000 -0.00001 2.06928 A73 2.07594 0.00000 0.00001 0.00000 0.00001 2.07595 A74 2.13794 0.00000 0.00001 0.00000 0.00001 2.13795 A75 2.06226 0.00000 0.00000 0.00000 0.00001 2.06227 A76 2.10201 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11892 0.00000 -0.00002 0.00000 -0.00002 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11853 A80 2.08313 0.00000 0.00000 0.00000 0.00001 2.08314 A81 2.08393 0.00001 0.00002 0.00000 0.00002 2.08395 A82 2.05155 -0.00001 -0.00001 0.00000 0.00000 2.05155 A83 2.14766 0.00000 -0.00001 0.00000 -0.00002 2.14764 A84 3.14105 0.00001 0.00013 -0.00001 0.00012 3.14118 A85 3.14207 0.00001 0.00020 -0.00003 0.00017 3.14224 D1 0.00008 0.00000 0.00004 -0.00001 0.00002 0.00011 D2 3.12800 0.00000 -0.00012 -0.00002 -0.00014 3.12786 D3 0.00812 0.00000 0.00001 0.00002 0.00003 0.00815 D4 -3.11271 0.00000 0.00001 -0.00003 -0.00002 -3.11273 D5 1.25610 0.00000 0.00020 -0.00009 0.00012 1.25621 D6 -0.85800 0.00000 0.00029 -0.00013 0.00016 -0.85784 D7 -2.95849 0.00000 0.00017 -0.00011 0.00006 -2.95843 D8 0.00541 -0.00001 -0.00012 0.00001 -0.00011 0.00530 D9 3.08622 0.00000 -0.00008 0.00001 -0.00007 3.08615 D10 -0.00652 0.00000 0.00009 -0.00002 0.00007 -0.00645 D11 -3.14126 0.00000 0.00014 -0.00001 0.00013 -3.14113 D12 -3.08079 0.00000 0.00004 -0.00002 0.00002 -3.08077 D13 0.06765 0.00000 0.00009 -0.00001 0.00008 0.06773 D14 -1.58775 0.00000 0.00040 0.00008 0.00048 -1.58727 D15 2.55371 0.00000 0.00038 0.00007 0.00045 2.55416 D16 0.50962 0.00000 0.00039 0.00006 0.00046 0.51008 D17 1.47984 0.00001 0.00045 0.00008 0.00052 1.48037 D18 -0.66189 0.00000 0.00043 0.00007 0.00050 -0.66139 D19 -2.70597 0.00000 0.00044 0.00006 0.00051 -2.70547 D20 -0.00275 0.00001 0.00011 0.00001 0.00012 -0.00263 D21 3.13198 0.00000 0.00006 -0.00001 0.00005 3.13203 D22 -0.00097 -0.00001 -0.00006 -0.00002 -0.00008 -0.00105 D23 -3.13558 0.00000 -0.00001 0.00000 -0.00001 -3.13558 D24 0.00445 0.00000 -0.00002 0.00002 0.00000 0.00445 D25 3.13887 0.00000 -0.00007 0.00001 -0.00006 3.13881 D26 -0.00828 0.00000 -0.00008 0.00001 -0.00007 -0.00835 D27 -3.13613 0.00000 0.00008 0.00001 0.00009 -3.13604 D28 0.01495 0.00000 0.00009 0.00001 0.00010 0.01504 D29 -3.13670 0.00000 0.00008 0.00004 0.00012 -3.13658 D30 0.94800 0.00000 -0.00001 -0.00009 -0.00010 0.94790 D31 3.07058 0.00000 -0.00006 -0.00008 -0.00013 3.07045 D32 -1.09643 -0.00001 -0.00002 -0.00008 -0.00010 -1.09652 D33 3.07297 0.00000 0.00001 -0.00010 -0.00009 3.07288 D34 -1.08763 0.00000 -0.00004 -0.00009 -0.00012 -1.08775 D35 1.02854 0.00000 0.00000 -0.00008 -0.00008 1.02846 D36 -1.11498 0.00000 0.00000 -0.00008 -0.00008 -1.11505 D37 1.00761 0.00000 -0.00004 -0.00007 -0.00011 1.00750 D38 3.12378 0.00000 0.00000 -0.00006 -0.00007 3.12371 D39 -1.03995 -0.00001 -0.00025 -0.00003 -0.00027 -1.04022 D40 1.09166 0.00000 -0.00009 -0.00002 -0.00011 1.09155 D41 -3.12843 0.00000 -0.00016 -0.00002 -0.00017 -3.12860 D42 3.12987 0.00000 -0.00016 -0.00003 -0.00019 3.12968 D43 -1.02171 0.00001 -0.00001 -0.00002 -0.00003 -1.02174 D44 1.04139 0.00000 -0.00007 -0.00002 -0.00009 1.04130 D45 1.02539 -0.00001 -0.00015 -0.00003 -0.00017 1.02522 D46 -3.12619 0.00001 0.00001 -0.00002 -0.00001 -3.12620 D47 -1.06309 0.00000 -0.00006 -0.00002 -0.00008 -1.06317 D48 -0.02971 0.00000 0.00000 0.00000 0.00000 -0.02972 D49 -3.13871 0.00000 -0.00016 -0.00001 -0.00016 -3.13887 D50 2.04283 0.00000 -0.00005 -0.00003 -0.00008 2.04275 D51 -1.06617 -0.00001 -0.00021 -0.00003 -0.00024 -1.06641 D52 -2.13151 0.00000 -0.00008 0.00000 -0.00008 -2.13158 D53 1.04268 -0.00001 -0.00024 0.00000 -0.00024 1.04245 D54 1.00623 0.00000 -0.00007 0.00001 -0.00007 1.00617 D55 3.10299 0.00000 -0.00009 0.00001 -0.00008 3.10291 D56 -1.08923 0.00000 -0.00009 0.00001 -0.00008 -1.08930 D57 -1.13221 0.00000 -0.00017 -0.00001 -0.00019 -1.13240 D58 0.96455 0.00000 -0.00019 -0.00001 -0.00020 0.96434 D59 3.05551 0.00000 -0.00019 -0.00001 -0.00020 3.05531 D60 3.08419 0.00000 -0.00008 -0.00002 -0.00010 3.08409 D61 -1.10223 0.00000 -0.00010 -0.00002 -0.00012 -1.10235 D62 0.98873 0.00000 -0.00010 -0.00002 -0.00011 0.98862 D63 2.36909 0.00001 -0.00008 0.00017 0.00009 2.36918 D64 -0.78749 0.00000 -0.00025 0.00017 -0.00009 -0.78758 D65 -1.76549 0.00000 -0.00002 0.00018 0.00016 -1.76533 D66 1.36111 0.00000 -0.00019 0.00017 -0.00002 1.36110 D67 0.30910 0.00000 -0.00010 0.00019 0.00008 0.30918 D68 -2.84749 0.00000 -0.00027 0.00018 -0.00009 -2.84758 D69 -0.01459 0.00000 -0.00006 -0.00002 -0.00008 -0.01466 D70 3.13793 0.00000 -0.00005 -0.00005 -0.00011 3.13782 D71 3.10416 0.00000 -0.00006 0.00004 -0.00002 3.10414 D72 -0.02651 0.00000 -0.00005 0.00000 -0.00005 -0.02656 D73 2.83195 0.00000 0.00024 0.00008 0.00031 2.83226 D74 -0.30761 0.00000 0.00019 0.00011 0.00031 -0.30730 D75 -0.32106 0.00000 0.00023 0.00011 0.00034 -0.32072 D76 2.82256 0.00000 0.00019 0.00015 0.00034 2.82291 D77 3.13216 0.00000 -0.00008 0.00001 -0.00007 3.13209 D78 -0.02826 0.00000 -0.00010 0.00003 -0.00007 -0.02833 D79 -0.01145 0.00000 -0.00004 -0.00003 -0.00007 -0.01152 D80 3.11131 0.00000 -0.00006 -0.00001 -0.00006 3.11124 D81 -3.13578 0.00000 0.00007 -0.00003 0.00003 -3.13575 D82 -0.00038 0.00000 0.00004 -0.00001 0.00002 -0.00036 D83 0.00781 0.00000 0.00002 0.00001 0.00003 0.00784 D84 -3.13998 0.00000 -0.00001 0.00003 0.00002 -3.13996 D85 0.00725 0.00000 0.00002 0.00003 0.00005 0.00729 D86 3.13909 0.00000 0.00003 0.00003 0.00006 3.13915 D87 -3.11576 0.00000 0.00004 0.00000 0.00004 -3.11572 D88 0.01608 0.00000 0.00005 0.00001 0.00005 0.01614 D89 3.13828 0.00000 0.00008 0.00003 0.00011 3.13839 D90 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D91 0.00641 0.00000 0.00007 0.00003 0.00010 0.00652 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14132 0.00000 -0.00009 -0.00006 -0.00015 3.14117 D94 0.00263 0.00000 -0.00002 -0.00004 -0.00006 0.00257 D95 -0.00427 0.00000 -0.00002 -0.00002 -0.00004 -0.00432 D96 3.14022 0.00000 0.00006 -0.00001 0.00005 3.14027 D97 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 D98 -3.13541 0.00000 0.00004 0.00000 0.00003 -3.13538 D99 3.13865 0.00000 -0.00007 0.00001 -0.00006 3.13858 D100 0.00327 0.00000 -0.00004 -0.00001 -0.00006 0.00322 D101 -3.10919 0.00000 -0.00011 0.00000 -0.00011 -3.10930 D102 0.02675 0.00000 -0.00007 0.00000 -0.00007 0.02667 D103 0.00155 0.00000 0.00004 0.00000 0.00005 0.00160 D104 3.13749 0.00000 0.00008 0.00000 0.00008 3.13757 D105 -0.02277 0.00000 0.00008 0.00000 0.00009 -0.02268 D106 3.10806 0.00000 0.00011 0.00002 0.00013 3.10818 D107 -3.13274 0.00000 -0.00007 0.00000 -0.00007 -3.13281 D108 -0.00191 0.00000 -0.00004 0.00001 -0.00003 -0.00194 D109 3.13948 0.00000 -0.00004 0.00000 -0.00005 3.13944 D110 -0.00017 0.00000 -0.00004 -0.00001 -0.00004 -0.00021 D111 0.00359 0.00000 -0.00008 0.00000 -0.00008 0.00351 D112 -3.13606 0.00000 -0.00007 0.00000 -0.00008 -3.13614 D113 -3.14060 0.00000 0.00003 -0.00001 0.00002 -3.14058 D114 0.00020 0.00000 0.00009 0.00001 0.00010 0.00030 D115 -0.00096 0.00000 0.00002 -0.00001 0.00002 -0.00094 D116 3.13985 0.00000 0.00008 0.00001 0.00010 3.13994 D117 0.00064 0.00000 -0.00002 0.00002 0.00000 0.00064 D118 3.14113 0.00000 0.00005 0.00002 0.00006 3.14119 D119 -3.14016 0.00000 -0.00008 0.00000 -0.00008 -3.14024 D120 0.00033 0.00000 -0.00001 0.00000 -0.00002 0.00032 D121 3.13183 0.00000 0.00006 -0.00001 0.00004 3.13188 D122 0.00081 0.00000 0.00003 -0.00003 0.00001 0.00082 D123 -0.00868 0.00000 -0.00001 -0.00001 -0.00002 -0.00870 D124 -3.13970 0.00000 -0.00003 -0.00002 -0.00005 -3.13975 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001568 0.000006 NO RMS Displacement 0.000347 0.000004 NO Predicted change in Energy=-3.496110D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992677 7.928969 6.676314 2 9 0 -2.010265 10.812119 2.836429 3 9 0 2.406456 9.473082 -0.004762 4 8 0 1.072698 8.393353 4.466230 5 7 0 1.119825 11.165832 5.085689 6 7 0 2.149095 10.902030 5.922144 7 7 0 2.709792 12.539622 4.466769 8 7 0 -0.511126 7.358986 6.485985 9 7 0 3.787861 4.282792 11.980848 10 6 0 3.073549 11.750374 5.512172 11 6 0 1.474530 12.137375 4.226656 12 6 0 -0.104068 10.395634 5.143561 13 6 0 -0.064893 9.168855 4.191162 14 6 0 -1.365265 8.318842 4.371019 15 6 0 -1.373350 7.103179 3.433005 16 6 0 -1.498740 7.859479 5.799484 17 6 0 -2.209014 7.237908 8.040328 18 6 0 -0.890731 7.009001 7.765341 19 6 0 2.996900 4.745741 11.270142 20 6 0 0.109840 6.431325 8.681823 21 6 0 -0.108164 6.401542 10.064571 22 6 0 0.832736 5.846601 10.916995 23 6 0 2.017154 5.318252 10.390814 24 6 0 2.250837 5.350680 9.011811 25 6 0 1.300551 5.904424 8.168172 26 6 0 0.059974 9.652987 2.749160 27 6 0 1.184940 9.327112 1.993735 28 6 0 1.308873 9.802220 0.698305 29 6 0 0.347519 10.602948 0.104281 30 6 0 -0.780458 10.934338 0.846605 31 6 0 -0.902685 10.458404 2.140723 32 1 0 4.042394 11.806141 5.987891 33 1 0 0.810544 12.515786 3.462852 34 1 0 0.910045 7.951538 5.318811 35 1 0 -2.220281 8.956040 4.134771 36 1 0 -2.757276 7.024711 8.945772 37 1 0 -1.011071 6.829659 10.485866 38 1 0 0.658461 5.828941 11.986626 39 1 0 3.169621 4.941839 8.607209 40 1 0 1.475483 5.926083 7.099035 41 1 0 1.959206 8.707856 2.426125 42 1 0 0.479310 10.957264 -0.910771 43 1 0 -1.564528 11.557626 0.433674 44 1 0 -0.943879 11.046292 4.897726 45 1 0 -0.211509 10.060649 6.175606 46 1 0 -0.493186 6.482681 3.613912 47 1 0 -2.269137 6.500686 3.600038 48 1 0 -1.365256 7.425209 2.389305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901265 0.000000 3 F 8.727640 5.419669 0.000000 4 O 4.650527 4.243976 4.788997 0.000000 5 N 5.469921 3.870626 5.516658 2.841230 0.000000 6 N 5.987126 5.179768 6.102159 3.093828 1.352274 7 N 7.658875 5.284053 5.430494 4.457760 2.190516 8 N 2.553273 5.243167 7.423711 2.767278 4.371830 9 N 9.349244 12.644001 13.134010 8.985450 10.101380 10 C 7.263433 5.821090 6.005633 4.045613 2.083415 11 C 6.608135 3.979049 5.086437 3.773137 1.344489 12 C 4.096075 3.021573 5.801644 2.419232 1.447228 13 C 4.035495 2.884456 4.879129 1.403986 2.488302 14 C 2.848659 2.997902 5.891147 2.440959 3.846008 15 C 3.717957 3.810223 5.632195 2.952161 5.045040 16 C 1.733639 4.214194 7.179384 2.945316 4.277658 17 C 1.718204 6.316253 9.540548 4.987872 5.936299 18 C 2.539783 6.325443 8.793045 4.081130 5.338737 19 C 8.192145 11.532570 12.240092 7.956184 9.109799 20 C 3.986304 7.606237 9.485963 4.748461 6.030573 21 C 4.704650 8.678549 10.823546 6.058315 6.999692 22 C 6.078932 9.901241 11.615194 6.939445 7.898150 23 C 6.761047 10.172089 11.201882 6.741583 7.946304 24 C 6.292579 9.280067 9.915493 5.595372 7.107012 25 C 4.975563 7.967085 8.986389 4.466661 6.100555 26 C 5.264357 2.374256 3.622490 2.358096 2.978481 27 C 6.429139 3.622804 2.346785 2.645323 3.597960 28 C 7.599276 4.075309 1.344368 4.029633 4.598294 29 C 7.842110 3.614904 2.351108 4.943156 5.072250 30 C 6.921826 2.342384 3.607841 4.795047 4.651290 31 C 5.598008 1.354937 4.065019 3.684366 3.641953 32 H 8.062171 6.895975 6.635612 4.773014 3.124960 33 H 6.769765 3.354378 4.881529 4.250875 2.133455 34 H 4.132138 4.782609 5.735396 0.973936 3.229557 35 H 2.847967 2.274824 6.229748 3.357111 4.116276 36 H 2.454289 7.226794 10.619356 6.050470 6.861562 37 H 4.432599 8.681720 11.345504 6.559211 7.246035 38 H 6.777930 10.755476 12.654195 7.956392 8.736029 39 H 7.115140 9.725909 9.761180 5.784267 7.439144 40 H 4.914743 7.361630 7.994489 3.630609 5.624502 41 H 6.572056 4.511427 2.587434 2.246517 3.717458 42 H 8.876324 4.501173 2.595677 5.986475 6.034177 43 H 7.360524 2.554935 4.506248 5.764468 5.385211 44 H 4.132633 2.332587 6.142811 3.360187 2.075691 45 H 3.539726 3.866566 6.737650 2.711278 2.044945 46 H 4.209217 4.652960 5.517719 2.613256 5.167188 47 H 3.467993 4.386179 6.609909 3.937047 5.954478 48 H 4.613103 3.476652 4.914382 3.345824 5.238164 6 7 8 9 10 6 N 0.000000 7 N 2.261461 0.000000 8 N 4.466301 6.425771 0.000000 9 N 9.121829 11.216009 7.624813 0.000000 10 C 1.319993 1.359448 5.751738 9.905493 0.000000 11 C 2.203587 1.321109 5.646273 11.277122 2.087866 12 C 2.437082 3.601742 3.345000 9.963054 3.473967 13 C 3.301807 4.374575 2.956512 9.969780 4.273069 14 C 4.629209 5.867729 2.474664 10.037624 5.725444 15 C 5.747582 6.877182 3.182696 10.375851 6.759754 16 C 4.751722 6.433632 1.302751 8.885387 6.010611 17 C 6.074998 8.066793 2.305096 7.760343 7.393200 18 C 5.271962 7.377812 1.379616 6.862356 6.578214 19 C 8.198765 10.349537 6.482550 1.159759 9.067799 20 C 5.635743 7.863697 2.463302 5.387726 6.864587 21 C 6.519917 8.772246 3.726306 4.831173 7.710878 22 C 7.227635 9.482895 4.871049 3.508567 8.311913 23 C 7.152971 9.366015 5.079811 2.595340 8.141825 24 C 6.354044 8.517566 4.247532 3.509701 7.340328 25 C 5.544433 7.727367 2.868392 4.832484 6.661305 26 C 3.999045 4.278362 4.421816 11.311949 4.595095 27 C 4.340779 4.331432 5.189457 11.487506 4.671022 28 C 5.404077 4.863873 6.540568 12.802548 5.484769 29 C 6.097758 5.325631 7.210181 13.886438 6.163855 30 C 5.860412 5.278671 6.682686 13.750781 6.106292 31 C 4.879478 4.774091 5.351730 12.528666 5.370874 32 H 2.099124 2.151194 6.384342 9.621907 1.080777 33 H 3.231724 2.148386 6.121987 12.214862 3.147500 34 H 3.256479 5.001558 1.932134 8.131682 4.375990 35 H 5.106175 6.103925 3.316625 10.931511 6.142489 36 H 6.946107 8.964628 3.347758 7.718071 8.253486 37 H 6.884650 9.092746 4.065609 5.634824 8.101555 38 H 8.045879 10.285400 5.828038 3.490523 9.100252 39 H 6.616262 8.664929 4.887749 3.492564 7.479615 40 H 5.157410 7.224351 2.525007 5.646201 6.244543 41 H 4.131902 4.405683 4.940087 10.687277 4.474636 42 H 7.034199 6.032979 8.284960 14.889221 6.972323 43 H 6.659137 5.958187 7.441015 14.659758 6.880411 44 H 3.261400 3.970525 4.038077 10.876806 4.124682 45 H 2.518852 4.195168 2.735888 9.114791 3.753255 46 H 5.642715 6.904562 3.002838 9.652589 6.638794 47 H 6.654681 7.874625 3.486542 10.575644 7.730445 48 H 6.076174 6.861420 4.185297 11.332567 6.939909 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344128 1.553572 0.000000 14 C 4.760932 2.549609 1.563918 0.000000 15 C 5.838102 3.921395 2.560055 1.535504 0.000000 16 C 5.441923 2.967731 2.521326 1.506434 2.487557 17 C 7.219237 4.774232 4.810602 3.917163 4.684433 18 C 6.664606 4.354521 4.256963 3.669100 4.360152 19 C 10.323012 8.892260 8.891033 8.910300 9.277786 20 C 7.366812 5.317970 5.262190 4.931703 5.495574 21 C 8.335824 6.337912 6.492829 6.137824 6.787537 22 C 9.205780 7.409713 7.555126 7.334370 7.902905 23 C 9.208242 7.603489 7.589317 7.528760 7.943084 24 C 8.340239 6.779417 6.571128 6.589623 6.879612 25 C 7.376686 5.593942 5.323303 5.230140 5.568533 26 C 3.218097 2.512288 1.526219 2.538045 3.003928 27 C 3.601025 3.567168 2.532946 3.629274 3.682692 28 C 4.234341 4.702004 3.806368 4.779147 4.685907 29 C 4.540770 5.063720 4.350782 5.133792 5.127395 30 C 4.237572 4.383097 3.849030 4.427676 4.660340 31 C 3.580672 3.107856 2.563032 3.125048 3.626163 32 H 3.131388 4.460445 5.201280 6.634629 7.614169 33 H 1.080494 2.855931 3.535359 4.813860 5.836660 34 H 4.362646 2.651932 1.924566 2.492039 3.080563 35 H 4.876573 2.751081 2.166603 1.092194 2.154731 36 H 8.143561 5.732316 5.869633 4.953871 5.684365 37 H 8.574834 6.486837 6.781621 6.303529 7.067454 38 H 10.033915 8.262183 8.511611 8.263931 8.883489 39 H 8.592923 7.242774 6.916011 7.065030 7.216811 40 H 6.843297 5.127938 4.619963 4.608386 4.789695 41 H 3.903643 3.806595 2.724859 3.871183 3.833370 42 H 5.364352 6.108248 5.433625 6.185550 6.095467 43 H 4.894762 5.066183 4.698282 5.102167 5.373513 44 H 2.736695 1.090446 2.190118 2.809621 4.228238 45 H 3.309672 1.090356 2.180553 2.760721 4.197424 46 H 6.018549 4.219295 2.780681 2.169152 1.091986 47 H 6.795584 4.715995 3.511018 2.171885 1.092398 48 H 5.800409 4.242634 2.824524 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431506 0.000000 18 C 2.226563 1.365975 0.000000 19 C 7.735260 6.613936 5.702601 0.000000 20 C 3.596531 2.537554 1.474717 4.227967 0.000000 21 C 4.717017 3.034904 2.503573 3.719745 1.400145 22 C 5.972970 4.411711 3.775504 2.453612 2.420841 23 C 6.316617 5.202919 4.267028 1.435580 2.792387 24 C 5.538271 4.939199 3.764726 2.454103 2.420858 25 C 4.155593 3.756538 2.486781 3.720534 1.399734 26 C 3.866619 6.243186 5.749485 10.262248 6.751155 27 C 4.882603 7.241891 6.556942 10.503518 7.366950 28 C 6.138319 8.535604 7.910962 11.839812 8.748553 29 C 6.585639 8.991118 8.552284 12.884198 9.541130 30 C 5.873815 8.213040 7.955460 12.697138 9.080772 31 C 4.527276 6.847148 6.598095 11.453715 7.747811 32 H 6.805572 8.010078 7.106870 8.879442 7.184073 33 H 5.698582 7.610980 7.192386 11.229761 8.046696 34 H 2.458001 4.200531 3.180673 7.074634 3.776405 35 H 2.119986 4.266789 4.328938 9.790768 5.699065 36 H 3.489968 1.079756 2.208541 6.611123 2.939750 37 H 4.822916 2.753614 2.729084 4.584936 2.160945 38 H 6.859834 5.077487 4.648848 2.674878 3.403759 39 H 6.179769 5.875628 4.633396 2.675725 3.403879 40 H 3.777944 4.022741 2.686196 4.594133 2.150691 41 H 4.904763 7.145215 6.286134 9.746374 6.909162 42 H 7.650914 10.058970 9.630198 13.903091 10.613129 43 H 6.517096 8.771346 8.654325 13.588137 9.854666 44 H 3.358097 5.097088 4.952349 9.789504 6.060334 45 H 2.577514 3.928750 3.507299 8.030967 4.422260 46 H 2.771902 4.807036 4.203501 8.591596 5.103920 47 H 2.697664 4.501476 4.416802 9.467919 5.611495 48 H 3.440309 5.716736 5.412963 10.250718 6.539074 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407681 1.399595 0.000000 24 C 2.788817 2.426247 1.399038 0.000000 25 C 2.414112 2.788947 2.407749 1.386147 0.000000 26 C 8.007210 9.044294 9.000853 7.907624 6.704957 27 C 8.681560 9.584497 9.342081 8.136433 7.060583 28 C 10.064768 10.967919 10.702913 9.477230 8.425662 29 C 10.819743 11.822565 11.684539 10.514420 9.381403 30 C 10.294131 11.397378 11.421864 10.345848 9.123375 31 C 8.937381 10.064957 10.149415 9.123892 7.869125 32 H 7.940790 8.373416 8.098150 7.350288 6.863060 33 H 9.044927 10.002138 10.062656 9.176280 8.129590 34 H 5.095241 5.981338 5.821091 4.711734 3.530160 35 H 6.793308 8.061519 8.386145 7.534922 6.162544 36 H 2.942421 4.261672 5.272127 5.280903 4.280849 37 H 1.084442 2.133518 3.385784 3.873017 3.401671 38 H 2.147063 1.083880 2.157190 3.407920 3.872799 39 H 3.872791 3.408040 2.156644 1.083983 2.147730 40 H 3.395351 3.872500 3.390969 2.142656 1.083570 41 H 8.242510 9.030537 8.656156 7.397766 6.423719 42 H 11.897809 12.889524 12.723570 11.533851 10.422707 43 H 11.020907 12.176318 12.284253 11.254672 9.999492 44 H 6.997744 8.150138 8.470666 7.718284 6.494004 45 H 5.340767 6.428796 6.724971 6.024202 4.850860 46 H 6.462649 7.449677 7.320116 6.160228 4.928809 47 H 6.816878 7.974164 8.116962 7.144226 5.828040 48 H 7.844608 8.946768 8.938909 7.825432 6.543287 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405832 1.385361 0.000000 29 C 2.824977 2.428799 1.385002 0.000000 30 C 2.442929 2.786013 2.380963 1.390394 0.000000 31 C 1.394849 2.378992 2.720686 2.393950 1.384267 32 H 5.566427 5.501265 6.282320 7.051002 7.103011 33 H 3.044392 3.530739 3.905699 3.892729 3.446304 34 H 3.196976 3.608864 4.993311 5.876881 5.635204 35 H 2.757755 4.039462 4.998024 5.054775 4.098633 36 H 7.296762 8.317027 9.605667 10.030728 9.208122 37 H 8.305115 9.120089 10.488785 11.129276 10.479357 38 H 10.015603 10.600578 11.984831 12.809292 12.338381 39 H 8.135205 8.179708 9.467653 10.597745 10.570721 40 H 5.900415 6.141295 7.484754 8.489520 8.322546 41 H 2.145859 1.081632 2.146142 3.402920 3.867540 42 H 3.907950 3.404624 2.147424 1.083162 2.162385 43 H 3.410005 3.868922 3.377561 2.162368 1.083405 44 H 2.750519 3.990064 4.925215 4.984112 4.055961 45 H 3.461275 4.469474 5.690270 6.121078 5.430036 46 H 3.332360 3.678569 4.771532 5.477307 5.249549 47 H 4.010705 4.743368 5.667657 5.991307 5.427231 48 H 2.669039 3.205808 3.957351 4.272348 3.877615 31 32 33 34 35 31 C 0.000000 32 H 6.408658 0.000000 33 H 2.985966 4.162243 0.000000 34 H 4.435156 5.011710 4.928168 0.000000 35 H 2.823010 7.125884 4.723257 3.494269 0.000000 36 H 7.844645 8.823075 8.540706 5.240525 5.211922 37 H 9.100602 8.398491 9.218082 5.625634 6.805887 38 H 10.991402 9.119361 10.834747 7.002034 8.928468 39 H 9.425052 7.398730 9.454857 4.997753 8.072643 40 H 7.126183 6.511432 7.555670 2.755248 5.623716 41 H 3.366941 5.159963 4.110299 3.168657 4.522077 42 H 3.386795 7.810742 4.654813 6.930195 6.062192 43 H 2.135496 7.896117 3.966732 6.556824 4.571255 44 H 2.819286 5.160305 2.701161 3.632059 2.565240 45 H 4.112933 4.601920 3.798858 2.537780 3.069256 46 H 4.259619 7.385560 6.174211 2.652033 3.061317 47 H 4.433997 8.584004 6.759044 3.894400 2.513382 48 H 3.078317 7.834861 5.639200 3.746467 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.336486 0.000000 38 H 4.726935 2.457856 0.000000 39 H 6.291350 4.956955 4.302713 0.000000 40 H 4.746965 4.297677 4.956361 2.472534 0.000000 41 H 8.220948 8.792588 10.068927 7.338514 5.459702 42 H 11.094679 12.212358 13.880729 11.576487 9.511159 43 H 9.717293 11.122345 13.085497 11.532020 9.240292 44 H 5.987337 7.000844 8.946550 8.242906 6.075823 45 H 4.834425 5.445818 7.241005 6.599011 4.559967 46 H 5.817958 6.900170 8.476793 6.381486 4.041230 47 H 5.393491 7.007537 8.908251 7.555253 5.157066 48 H 6.714564 8.126157 9.937408 8.086690 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950531 2.518976 0.000000 44 H 4.472695 5.980972 4.535904 0.000000 45 H 4.538796 7.176203 6.086164 1.772241 0.000000 46 H 3.518021 6.437422 6.084140 4.762127 4.409476 47 H 4.912083 6.911038 6.007910 4.909464 4.851878 48 H 3.563508 5.173813 4.576142 4.425152 4.755286 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774409 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320475 0.0729810 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5146798540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4722253411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000128 -0.000070 0.000074 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3674 3673. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003827 0.000001512 -0.000001601 2 9 -0.000000499 0.000001752 0.000001440 3 9 -0.000001925 -0.000000216 0.000000579 4 8 -0.000001602 -0.000001749 0.000000325 5 7 0.000001981 0.000002633 0.000004007 6 7 -0.000001773 -0.000002367 -0.000001190 7 7 0.000001692 0.000000836 -0.000002959 8 7 -0.000001522 0.000000442 -0.000000695 9 7 0.000004211 -0.000006223 0.000001557 10 6 -0.000001735 -0.000001028 -0.000000673 11 6 0.000006242 -0.000001671 0.000001441 12 6 0.000001686 0.000002371 0.000001672 13 6 0.000000605 -0.000002693 -0.000001651 14 6 -0.000003736 0.000002766 0.000001739 15 6 -0.000002853 0.000001811 -0.000000322 16 6 0.000003209 0.000002738 0.000001726 17 6 0.000002457 0.000002687 0.000000699 18 6 0.000001651 -0.000000115 -0.000001776 19 6 -0.000006171 0.000003607 -0.000006794 20 6 -0.000000246 0.000001001 -0.000000754 21 6 -0.000000892 -0.000001556 0.000001463 22 6 0.000003456 -0.000002626 0.000001127 23 6 -0.000000494 -0.000003210 -0.000002554 24 6 0.000000336 -0.000003742 0.000001819 25 6 0.000001733 -0.000000184 -0.000001743 26 6 -0.000000802 0.000000522 -0.000001396 27 6 -0.000001836 0.000001535 -0.000000513 28 6 0.000000922 0.000000508 0.000000123 29 6 -0.000001220 -0.000000277 0.000000110 30 6 -0.000001148 0.000002385 0.000002076 31 6 0.000003203 0.000001540 -0.000000737 32 1 0.000001348 -0.000001834 -0.000001130 33 1 0.000001380 0.000000269 0.000001352 34 1 0.000001723 -0.000002637 -0.000000517 35 1 0.000000329 -0.000000107 0.000001549 36 1 -0.000001368 0.000000791 0.000001129 37 1 0.000001063 -0.000000196 0.000000744 38 1 0.000000064 -0.000000916 -0.000000832 39 1 -0.000001424 -0.000002177 -0.000002034 40 1 -0.000001049 -0.000001698 -0.000000168 41 1 -0.000000958 -0.000000757 -0.000000818 42 1 -0.000000960 0.000000828 0.000000200 43 1 0.000000157 0.000002018 0.000001045 44 1 0.000001751 -0.000000023 0.000001532 45 1 0.000000728 0.000000079 0.000000267 46 1 -0.000000867 0.000000002 0.000000320 47 1 -0.000000958 0.000002327 0.000000330 48 1 -0.000002067 0.000001042 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007307 RMS 0.000001384 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= -3.32D-08 DEPred=-3.50D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.76D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00137 0.00211 0.00214 0.00405 0.00441 Eigenvalues --- 0.00547 0.00744 0.00806 0.01163 0.01375 Eigenvalues --- 0.01481 0.01667 0.01725 0.01856 0.01907 Eigenvalues --- 0.01913 0.01983 0.02012 0.02067 0.02118 Eigenvalues --- 0.02125 0.02173 0.02215 0.02231 0.02332 Eigenvalues --- 0.02355 0.02397 0.02486 0.02549 0.02695 Eigenvalues --- 0.03161 0.03392 0.03445 0.03583 0.04416 Eigenvalues --- 0.04667 0.04672 0.04831 0.05139 0.05166 Eigenvalues --- 0.05358 0.05579 0.05870 0.06262 0.06578 Eigenvalues --- 0.07417 0.07792 0.08222 0.08862 0.09646 Eigenvalues --- 0.11196 0.11711 0.12690 0.13064 0.13825 Eigenvalues --- 0.13953 0.14170 0.14272 0.14876 0.15231 Eigenvalues --- 0.15362 0.15642 0.15825 0.15857 0.16189 Eigenvalues --- 0.16784 0.16881 0.17521 0.18843 0.19277 Eigenvalues --- 0.20076 0.20315 0.20617 0.21322 0.21525 Eigenvalues --- 0.21980 0.22238 0.22416 0.22795 0.23188 Eigenvalues --- 0.24101 0.24777 0.25081 0.26135 0.26515 Eigenvalues --- 0.26922 0.27662 0.28144 0.29225 0.29870 Eigenvalues --- 0.31364 0.32146 0.32251 0.33055 0.33641 Eigenvalues --- 0.34274 0.34379 0.34771 0.34871 0.35001 Eigenvalues --- 0.35231 0.35291 0.35448 0.35568 0.35612 Eigenvalues --- 0.35699 0.35748 0.35859 0.36446 0.36718 Eigenvalues --- 0.36783 0.37024 0.37900 0.38566 0.39033 Eigenvalues --- 0.40281 0.41662 0.42130 0.43026 0.43863 Eigenvalues --- 0.44208 0.44635 0.45632 0.46298 0.46531 Eigenvalues --- 0.47543 0.47654 0.48135 0.49026 0.49196 Eigenvalues --- 0.50292 0.50655 0.51666 0.53187 0.57292 Eigenvalues --- 0.60675 0.62500 1.23524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-9.86066227D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.25431 0.00677 0.21346 0.07020 0.45526 Iteration 1 RMS(Cart)= 0.00030214 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 3.27610 0.00000 0.00001 -0.00002 -0.00001 3.27609 R2 3.24694 0.00000 0.00001 -0.00001 0.00001 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 -0.00001 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00001 1.84048 R7 2.55543 0.00000 0.00000 0.00000 0.00000 2.55543 R8 2.54072 0.00000 0.00001 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00000 2.73487 R10 2.49442 0.00000 0.00000 0.00001 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 -0.00001 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00001 0.00000 2.60710 R15 2.19163 0.00001 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93583 0.00001 0.00001 0.00002 0.00003 2.93586 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00001 -0.00002 -0.00001 2.95537 R22 2.88414 0.00000 0.00001 -0.00001 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84675 0.00000 0.00000 -0.00001 -0.00001 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06355 0.00000 0.00001 -0.00001 0.00000 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78681 0.00000 0.00000 0.00001 0.00001 2.78682 R32 2.71285 0.00000 -0.00001 0.00000 -0.00001 2.71285 R33 2.64589 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64511 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00001 0.00000 1.56316 A2 1.86164 0.00001 0.00003 -0.00001 0.00002 1.86166 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 A5 2.25651 0.00000 0.00000 -0.00002 -0.00002 2.25649 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 -0.00001 0.00001 0.00000 1.78563 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00001 -0.00001 0.00000 2.00927 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 -0.00001 0.00001 0.00000 2.15124 A12 1.92898 0.00000 0.00001 -0.00001 0.00000 1.92898 A13 2.14434 0.00000 0.00000 -0.00002 -0.00002 2.14432 A14 2.20985 0.00000 -0.00001 0.00002 0.00002 2.20986 A15 1.95455 0.00001 0.00003 0.00001 0.00004 1.95459 A16 1.90153 0.00000 -0.00001 -0.00002 -0.00003 1.90151 A17 1.85947 0.00000 0.00000 0.00001 0.00002 1.85949 A18 1.93092 0.00000 -0.00002 0.00001 -0.00001 1.93091 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89739 0.00000 0.00000 -0.00001 -0.00002 1.89737 A21 1.91399 0.00000 0.00002 0.00001 0.00003 1.91402 A22 1.92940 0.00000 0.00001 -0.00001 0.00000 1.92940 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91529 0.00000 -0.00003 0.00000 -0.00003 1.91525 A25 1.90794 0.00000 0.00001 -0.00002 -0.00001 1.90792 A26 1.92740 0.00000 0.00000 0.00002 0.00002 1.92742 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92672 0.00000 -0.00002 0.00000 -0.00002 1.92671 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91493 0.00000 0.00000 0.00001 0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 -0.00001 0.00000 1.88983 A33 1.92242 0.00000 0.00001 0.00000 0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 -0.00002 -0.00002 1.92863 A36 1.89888 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89637 0.00000 0.00000 0.00001 0.00001 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00001 -0.00001 0.00000 2.14567 A41 2.15276 0.00000 -0.00001 0.00001 0.00000 2.15276 A42 1.92597 0.00000 0.00001 0.00000 0.00000 1.92597 A43 2.11009 0.00000 -0.00001 0.00000 0.00000 2.11008 A44 2.24690 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 -0.00001 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11348 0.00000 0.00001 0.00001 0.00002 2.11349 A49 2.09043 0.00000 0.00000 -0.00001 -0.00002 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00001 0.00000 2.07659 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A56 2.09547 0.00000 0.00001 0.00000 0.00001 2.09547 A57 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A58 2.09324 0.00000 -0.00001 0.00001 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A60 2.08824 0.00000 0.00000 -0.00001 0.00000 2.08823 A61 2.09525 0.00000 0.00000 0.00001 0.00001 2.09527 A62 2.09969 0.00000 0.00000 0.00000 -0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00001 0.00000 0.00001 2.13986 A68 2.04390 0.00000 0.00000 0.00000 -0.00001 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00001 2.09309 A70 2.08862 0.00000 0.00000 0.00001 0.00000 2.08862 A71 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00001 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13794 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 -0.00001 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00001 0.00001 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14764 0.00000 0.00000 0.00000 0.00001 2.14765 A84 3.14118 0.00000 0.00000 -0.00001 0.00000 3.14117 A85 3.14224 0.00000 0.00001 0.00000 0.00001 3.14225 D1 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D2 3.12786 0.00000 0.00003 -0.00002 0.00001 3.12787 D3 0.00815 0.00000 -0.00002 -0.00001 -0.00003 0.00812 D4 -3.11273 0.00000 0.00003 -0.00001 0.00002 -3.11271 D5 1.25621 0.00000 0.00011 -0.00001 0.00010 1.25631 D6 -0.85784 0.00000 0.00013 -0.00001 0.00012 -0.85772 D7 -2.95843 0.00000 0.00013 -0.00002 0.00010 -2.95833 D8 0.00530 0.00000 0.00001 0.00001 0.00002 0.00531 D9 3.08615 0.00000 0.00000 -0.00001 -0.00002 3.08613 D10 -0.00645 0.00000 0.00000 -0.00003 -0.00003 -0.00648 D11 -3.14113 0.00000 0.00001 0.00002 0.00003 -3.14110 D12 -3.08077 0.00000 0.00001 -0.00001 0.00001 -3.08076 D13 0.06773 0.00000 0.00002 0.00004 0.00006 0.06780 D14 -1.58727 0.00000 -0.00003 0.00006 0.00003 -1.58724 D15 2.55416 0.00000 -0.00003 0.00006 0.00004 2.55419 D16 0.51008 0.00000 -0.00002 0.00008 0.00006 0.51014 D17 1.48037 0.00000 -0.00005 0.00004 -0.00001 1.48036 D18 -0.66139 0.00000 -0.00004 0.00004 0.00000 -0.66139 D19 -2.70547 0.00000 -0.00003 0.00006 0.00002 -2.70544 D20 -0.00263 0.00000 -0.00001 0.00001 0.00000 -0.00263 D21 3.13203 0.00000 0.00000 -0.00003 -0.00003 3.13200 D22 -0.00105 0.00000 0.00001 -0.00003 -0.00001 -0.00107 D23 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D24 0.00445 0.00000 -0.00001 0.00003 0.00002 0.00447 D25 3.13881 0.00000 -0.00002 -0.00002 -0.00004 3.13877 D26 -0.00835 0.00000 0.00000 -0.00001 -0.00001 -0.00837 D27 -3.13604 0.00000 -0.00002 0.00002 0.00000 -3.13604 D28 0.01504 0.00000 -0.00001 0.00001 -0.00001 0.01504 D29 -3.13658 0.00000 -0.00003 -0.00001 -0.00004 -3.13662 D30 0.94790 0.00000 0.00010 0.00007 0.00016 0.94806 D31 3.07045 0.00000 0.00009 0.00006 0.00016 3.07060 D32 -1.09652 0.00000 0.00008 0.00007 0.00015 -1.09637 D33 3.07288 0.00000 0.00010 0.00005 0.00015 3.07303 D34 -1.08775 0.00000 0.00009 0.00005 0.00014 -1.08761 D35 1.02846 0.00000 0.00008 0.00006 0.00014 1.02860 D36 -1.11505 0.00000 0.00008 0.00004 0.00012 -1.11493 D37 1.00750 0.00000 0.00007 0.00004 0.00011 1.00761 D38 3.12371 0.00000 0.00006 0.00005 0.00011 3.12382 D39 -1.04022 0.00000 0.00001 0.00002 0.00003 -1.04019 D40 1.09155 0.00000 0.00001 0.00003 0.00003 1.09158 D41 -3.12860 0.00000 0.00001 0.00002 0.00002 -3.12858 D42 3.12968 0.00000 0.00001 0.00000 0.00001 3.12969 D43 -1.02174 0.00000 0.00000 0.00001 0.00001 -1.02172 D44 1.04130 0.00000 0.00000 0.00000 0.00001 1.04130 D45 1.02522 0.00000 0.00002 0.00002 0.00004 1.02525 D46 -3.12620 0.00000 0.00001 0.00003 0.00004 -3.12616 D47 -1.06317 0.00000 0.00001 0.00002 0.00003 -1.06314 D48 -0.02972 0.00000 -0.00001 -0.00003 -0.00003 -0.02975 D49 -3.13887 0.00000 0.00000 -0.00001 -0.00001 -3.13888 D50 2.04275 0.00000 0.00002 -0.00002 0.00000 2.04274 D51 -1.06641 0.00000 0.00003 -0.00001 0.00002 -1.06639 D52 -2.13158 0.00000 -0.00002 -0.00002 -0.00004 -2.13162 D53 1.04245 0.00000 -0.00001 -0.00001 -0.00002 1.04243 D54 1.00617 0.00000 0.00001 -0.00002 -0.00001 1.00615 D55 3.10291 0.00000 0.00001 -0.00001 0.00000 3.10291 D56 -1.08930 0.00000 0.00000 -0.00002 -0.00002 -1.08932 D57 -1.13240 0.00000 0.00002 -0.00002 0.00000 -1.13240 D58 0.96434 0.00000 0.00002 -0.00001 0.00001 0.96435 D59 3.05531 0.00000 0.00002 -0.00002 0.00000 3.05531 D60 3.08409 0.00000 0.00002 -0.00002 0.00000 3.08409 D61 -1.10235 0.00000 0.00002 -0.00001 0.00001 -1.10234 D62 0.98862 0.00000 0.00002 -0.00002 -0.00001 0.98861 D63 2.36918 0.00000 -0.00016 0.00002 -0.00015 2.36904 D64 -0.78758 0.00000 -0.00014 -0.00002 -0.00016 -0.78774 D65 -1.76533 0.00000 -0.00017 0.00002 -0.00015 -1.76547 D66 1.36110 0.00000 -0.00014 -0.00002 -0.00016 1.36094 D67 0.30918 0.00000 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-0.00001 -0.00003 0.00727 D86 3.13915 0.00000 -0.00002 0.00001 -0.00001 3.13914 D87 -3.11572 0.00000 -0.00001 -0.00002 -0.00002 -3.11574 D88 0.01614 0.00000 -0.00001 0.00000 -0.00001 0.01613 D89 3.13839 0.00000 -0.00002 0.00001 0.00000 3.13839 D90 0.00069 0.00000 -0.00001 0.00002 0.00001 0.00071 D91 0.00652 0.00000 -0.00001 -0.00001 -0.00002 0.00650 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14117 0.00000 0.00003 0.00000 0.00003 3.14120 D94 0.00257 0.00000 0.00003 -0.00001 0.00002 0.00259 D95 -0.00432 0.00000 0.00002 -0.00001 0.00001 -0.00430 D96 3.14027 0.00000 0.00002 -0.00002 0.00000 3.14027 D97 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 D98 -3.13538 0.00000 0.00001 0.00000 0.00001 -3.13536 D99 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D100 0.00322 0.00000 0.00001 0.00002 0.00003 0.00324 D101 -3.10930 0.00000 0.00000 0.00001 0.00001 -3.10929 D102 0.02667 0.00000 0.00001 0.00001 0.00003 0.02670 D103 0.00160 0.00000 -0.00001 0.00000 -0.00001 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00001 3.13758 D105 -0.02268 0.00000 0.00000 -0.00001 -0.00001 -0.02270 D106 3.10818 0.00000 -0.00001 0.00000 0.00000 3.10818 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13944 0.00000 0.00001 -0.00001 0.00000 3.13943 D110 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D111 0.00351 0.00000 0.00000 -0.00002 -0.00002 0.00349 D112 -3.13614 0.00000 -0.00001 -0.00001 -0.00002 -3.13616 D113 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00030 0.00000 -0.00001 0.00001 0.00001 0.00031 D115 -0.00094 0.00000 0.00001 0.00000 0.00002 -0.00093 D116 3.13994 0.00000 0.00000 0.00001 0.00001 3.13995 D117 0.00064 0.00000 -0.00002 0.00001 -0.00001 0.00063 D118 3.14119 0.00000 -0.00001 0.00001 0.00000 3.14119 D119 -3.14024 0.00000 -0.00001 0.00000 -0.00001 -3.14024 D120 0.00032 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13188 0.00000 0.00001 -0.00001 0.00000 3.13188 D122 0.00082 0.00000 0.00001 -0.00002 -0.00001 0.00081 D123 -0.00870 0.00000 0.00000 -0.00001 -0.00001 -0.00871 D124 -3.13975 0.00000 0.00000 -0.00002 -0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001515 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-1.862154D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992553 7.929259 6.676433 2 9 0 -2.010219 10.812014 2.836349 3 9 0 2.406670 9.473103 -0.004634 4 8 0 1.072774 8.393378 4.466296 5 7 0 1.119666 11.166078 5.085583 6 7 0 2.149056 10.902462 5.921948 7 7 0 2.709343 12.540125 4.466490 8 7 0 -0.511080 7.358980 6.486044 9 7 0 3.787665 4.282133 11.980728 10 6 0 3.073332 11.750956 5.511875 11 6 0 1.474136 12.137652 4.226486 12 6 0 -0.104094 10.395672 5.143555 13 6 0 -0.064827 9.168849 4.191190 14 6 0 -1.365182 8.318818 4.371065 15 6 0 -1.373218 7.103096 3.433121 16 6 0 -1.498662 7.859555 5.799555 17 6 0 -2.208912 7.238208 8.040468 18 6 0 -0.890671 7.009113 7.765439 19 6 0 2.996753 4.745221 11.270059 20 6 0 0.109859 6.431313 8.681894 21 6 0 -0.108023 6.401684 10.064671 22 6 0 0.832832 5.846583 10.917045 23 6 0 2.017060 5.317890 10.390780 24 6 0 2.250615 5.350144 9.011753 25 6 0 1.300390 5.904078 8.168168 26 6 0 0.060062 9.652955 2.749180 27 6 0 1.185071 9.327119 1.993806 28 6 0 1.309041 9.802207 0.698371 29 6 0 0.347671 10.602874 0.104291 30 6 0 -0.780346 10.934238 0.846563 31 6 0 -0.902598 10.458328 2.140689 32 1 0 4.042200 11.806910 5.987522 33 1 0 0.809998 12.515941 3.462762 34 1 0 0.910090 7.951492 5.318838 35 1 0 -2.220210 8.955975 4.134767 36 1 0 -2.757172 7.025114 8.945938 37 1 0 -1.010788 6.830049 10.486021 38 1 0 0.658658 5.829053 11.986692 39 1 0 3.169250 4.941037 8.607083 40 1 0 1.475209 5.925598 7.099011 41 1 0 1.959346 8.707892 2.426228 42 1 0 0.479483 10.957168 -0.910765 43 1 0 -1.564427 11.557478 0.433581 44 1 0 -0.944008 11.046197 4.897749 45 1 0 -0.211442 10.060715 6.175619 46 1 0 -0.493041 6.482632 3.614072 47 1 0 -2.268995 6.500593 3.600171 48 1 0 -1.365125 7.425080 2.389409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901173 0.000000 3 F 8.727641 5.419665 0.000000 4 O 4.650484 4.243981 4.788977 0.000000 5 N 5.469748 3.870477 5.516598 2.841404 0.000000 6 N 5.987097 5.179639 6.101951 3.093995 1.352274 7 N 7.658691 5.283748 5.430395 4.458011 2.190515 8 N 2.553268 5.243199 7.423724 2.767301 4.372027 9 N 9.349248 12.644147 13.134010 8.985525 10.101977 10 C 7.263368 5.820870 6.005408 4.045836 2.083415 11 C 6.607883 3.978759 5.086436 3.773352 1.344490 12 C 4.095865 3.021565 5.801631 2.419272 1.447229 13 C 4.035417 2.884464 4.879120 1.403986 2.488350 14 C 2.848652 2.997907 5.891178 2.440955 3.846023 15 C 3.718046 3.810247 5.632286 2.952145 5.045089 16 C 1.733633 4.214177 7.179399 2.945307 4.277673 17 C 1.718207 6.316203 9.540546 4.987844 5.936239 18 C 2.539786 6.325454 8.793051 4.081134 5.338861 19 C 8.192148 11.532701 12.240089 7.956251 9.110357 20 C 3.986311 7.606290 9.485968 4.748491 6.030850 21 C 4.704695 8.678594 10.823503 6.058294 6.999856 22 C 6.078971 9.901317 11.615149 6.939445 7.898433 23 C 6.761054 10.172207 11.201885 6.741647 7.946807 24 C 6.292564 9.280212 9.915563 5.595513 7.107668 25 C 4.975539 7.967198 8.986461 4.466797 6.101117 26 C 5.264304 2.374253 3.622487 2.358094 2.978436 27 C 6.429117 3.622798 2.346781 2.645315 3.597935 28 C 7.599268 4.075309 1.344364 4.029625 4.598221 29 C 7.842089 3.614903 2.351111 4.943151 5.072124 30 C 6.921788 2.342387 3.607842 4.795049 4.651138 31 C 5.597953 1.354939 4.065014 3.684367 3.641821 32 H 8.062166 6.895758 6.635326 4.773239 3.124959 33 H 6.769396 3.354009 4.881707 4.251077 2.133441 34 H 4.132092 4.782629 5.735364 0.973939 3.229844 35 H 2.847933 2.274834 6.229774 3.357108 4.116233 36 H 2.454289 7.226730 10.619353 6.050440 6.861472 37 H 4.432676 8.681727 11.345422 6.559140 7.246014 38 H 6.777983 10.755537 12.654112 7.956356 8.736227 39 H 7.115104 9.726080 9.761292 5.784461 7.439953 40 H 4.914685 7.361763 7.994635 3.630851 5.625206 41 H 6.572048 4.511426 2.587419 2.246510 3.717514 42 H 8.876308 4.501172 2.595684 5.986468 6.034042 43 H 7.360483 2.554944 4.506248 5.764473 5.385041 44 H 4.132258 2.332599 6.142885 3.360210 2.075669 45 H 3.539562 3.866623 6.737605 2.711274 2.044958 46 H 4.209317 4.652981 5.517814 2.613239 5.167285 47 H 3.468142 4.386199 6.610013 3.937033 5.954512 48 H 4.613166 3.476669 4.914496 3.345806 5.238187 6 7 8 9 10 6 N 0.000000 7 N 2.261464 0.000000 8 N 4.466631 6.426040 0.000000 9 N 9.122643 11.216995 7.624811 0.000000 10 C 1.319995 1.359450 5.752084 9.906546 0.000000 11 C 2.203589 1.321107 5.646450 11.277849 2.087866 12 C 2.437091 3.601738 3.345058 9.963337 3.473972 13 C 3.301850 4.374621 2.956539 9.969885 4.273117 14 C 4.629289 5.867733 2.474655 10.037611 5.725506 15 C 5.747683 6.877241 3.182624 10.375651 6.759854 16 C 4.751853 6.433669 1.302751 8.885387 6.010731 17 C 6.075094 8.066776 2.305093 7.760346 7.393293 18 C 5.272245 7.378025 1.379619 6.862355 6.578521 19 C 8.199542 10.350443 6.482548 1.159760 9.068785 20 C 5.636204 7.864129 2.463308 5.387722 6.865114 21 C 6.520243 8.772550 3.726318 4.831165 7.711270 22 C 7.228095 9.483377 4.871058 3.508556 8.312480 23 C 7.153693 9.366811 5.079813 2.595336 8.142712 24 C 6.354955 8.518549 4.247539 3.509698 7.341417 25 C 5.545230 7.728174 2.868397 4.832480 6.662221 26 C 3.998952 4.278270 4.421841 11.312039 4.594985 27 C 4.340653 4.331395 5.189480 11.487558 4.670902 28 C 5.403882 4.863719 6.540593 12.802592 5.484538 29 C 6.097530 5.325337 7.210206 13.886507 6.163545 30 C 5.860199 5.278321 6.682718 13.750886 6.105980 31 C 4.879320 4.773819 5.351762 12.528780 5.370643 32 H 2.099124 2.151197 6.384745 9.623179 1.080776 33 H 3.231716 2.148388 6.122069 12.215475 3.147498 34 H 3.256839 5.001935 1.932140 8.131754 4.376391 35 H 5.106203 6.103824 3.316628 10.931535 6.142469 36 H 6.946180 8.964574 3.347757 7.718082 8.253553 37 H 6.884761 9.092804 4.065624 5.634818 8.101697 38 H 8.046234 10.285778 5.828043 3.490514 9.100705 39 H 6.617351 8.666150 4.887749 3.492574 7.480943 40 H 5.158365 7.225318 2.525006 5.646201 6.245622 41 H 4.131850 4.405811 4.940109 10.687309 4.474642 42 H 7.033949 6.032653 8.284984 14.889284 6.971977 43 H 6.658917 5.957773 7.441051 14.659882 6.880066 44 H 3.261393 3.970489 4.038029 10.877034 4.124664 45 H 2.518896 4.195185 2.735968 9.115051 3.753293 46 H 5.642860 6.904716 3.002754 9.652335 6.638969 47 H 6.654793 7.874662 3.486453 10.575369 7.730548 48 H 6.076223 6.861431 4.185234 11.332377 6.939949 11 12 13 14 15 11 C 0.000000 12 C 2.523156 0.000000 13 C 3.344166 1.553588 0.000000 14 C 4.760895 2.549590 1.563915 0.000000 15 C 5.838117 3.921393 2.560057 1.535508 0.000000 16 C 5.441892 2.967667 2.521303 1.506428 2.487564 17 C 7.219131 4.774091 4.810552 3.917157 4.684473 18 C 6.664714 4.354511 4.256963 3.669097 4.360122 19 C 10.323677 8.892519 8.891127 8.910286 9.277597 20 C 7.367103 5.318059 5.262227 4.931700 5.495491 21 C 8.336004 6.337929 6.492831 6.137834 6.787500 22 C 9.206106 7.409806 7.555155 7.334376 7.902822 23 C 9.208824 7.603719 7.589404 7.528752 7.942919 24 C 8.340981 6.779747 6.571272 6.589614 6.879400 25 C 7.377295 5.594218 5.323429 5.230128 5.568347 26 C 3.218037 2.512291 1.526220 2.538060 3.003972 27 C 3.601044 3.567166 2.532941 3.629300 3.682764 28 C 4.234283 4.702001 3.806368 4.779183 4.685998 29 C 4.540590 5.063715 4.350785 5.133822 5.127477 30 C 4.237307 4.383094 3.849038 4.427704 4.660412 31 C 3.580440 3.107852 2.563039 3.125069 3.626216 32 H 3.131389 4.460451 5.201332 6.634719 7.614302 33 H 1.080489 2.855900 3.535385 4.813757 5.836626 34 H 4.362948 2.652039 1.924581 2.492000 3.080455 35 H 4.876441 2.751060 2.166604 1.092189 2.154731 36 H 8.143417 5.732155 5.869578 4.953865 5.684414 37 H 8.574805 6.486733 6.781573 6.303549 7.067483 38 H 10.034153 8.262222 8.511611 8.263936 8.883427 39 H 8.593853 7.243194 6.916196 7.065008 7.216537 40 H 6.844050 5.128311 4.620153 4.608364 4.789446 41 H 3.903795 3.806606 2.724858 3.871209 3.833431 42 H 5.364162 6.108243 5.433627 6.185580 6.095549 43 H 4.894445 5.066184 4.698294 5.102195 5.373576 44 H 2.736656 1.090440 2.190118 2.809515 4.228168 45 H 3.309677 1.090356 2.180568 2.760749 4.197443 46 H 6.018646 4.219299 2.780683 2.169159 1.091985 47 H 6.795567 4.715981 3.511018 2.171888 1.092397 48 H 5.800396 4.242634 2.824521 2.173874 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226568 1.365974 0.000000 19 C 7.735260 6.613939 5.702598 0.000000 20 C 3.596539 2.537559 1.474721 4.227962 0.000000 21 C 4.717042 3.034948 2.503592 3.719740 1.400152 22 C 5.972991 4.411748 3.775520 2.453604 2.420847 23 C 6.316622 5.202925 4.267031 1.435576 2.792386 24 C 5.538270 4.939187 3.764725 2.454098 2.420862 25 C 4.155588 3.756516 2.486773 3.720528 1.399735 26 C 3.866612 6.243154 5.749491 10.262328 6.751188 27 C 4.882611 7.241878 6.556951 10.503564 7.366973 28 C 6.138336 8.535600 7.910977 11.839850 8.748577 29 C 6.585649 8.991107 8.552298 12.884258 9.541160 30 C 5.873822 8.213021 7.955478 12.697231 9.080815 31 C 4.527274 6.847117 6.598109 11.453817 7.747856 32 H 6.805740 8.010245 7.107254 8.880630 7.184705 33 H 5.698459 7.610760 7.192389 11.230310 8.046877 34 H 2.457972 4.200503 3.180673 7.074699 3.776435 35 H 2.119973 4.266772 4.328940 9.790788 5.699078 36 H 3.489967 1.079756 2.208542 6.611134 2.939759 37 H 4.822953 2.753694 2.729113 4.584932 2.160952 38 H 6.859857 5.077535 4.648864 2.674873 3.403761 39 H 6.179755 5.875601 4.633386 2.675732 3.403880 40 H 3.777921 4.022691 2.686172 4.594129 2.150685 41 H 4.904776 7.145211 6.286146 9.746400 6.909180 42 H 7.650925 10.058961 9.630212 13.903144 10.613156 43 H 6.517103 8.771327 8.654346 13.588247 9.854717 44 H 3.357913 5.096807 4.952225 9.789700 6.060324 45 H 2.577492 3.928625 3.507300 8.031208 4.422352 46 H 2.771918 4.807088 4.203468 8.591355 5.103816 47 H 2.697680 4.501546 4.416766 9.467661 5.611385 48 H 3.440305 5.716762 5.412933 10.250540 6.538999 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407683 1.399596 0.000000 24 C 2.788825 2.426252 1.399037 0.000000 25 C 2.414118 2.788950 2.407746 1.386148 0.000000 26 C 8.007211 9.044316 9.000926 7.907751 6.705066 27 C 8.681540 9.584487 9.342125 8.136541 7.060683 28 C 10.064751 10.967909 10.702952 9.477328 8.425755 29 C 10.819743 11.822577 11.684596 10.514526 9.381496 30 C 10.294153 11.397420 11.421950 10.345973 9.123479 31 C 8.937405 10.065005 10.149508 9.124024 7.869234 32 H 7.941282 8.374111 8.099213 7.351570 6.864121 33 H 9.045004 10.002359 10.063119 9.176891 8.130071 34 H 5.095233 5.981349 5.821155 4.711862 3.530286 35 H 6.793342 8.061555 8.386168 7.534938 6.162549 36 H 2.942485 4.261727 5.272141 5.280888 4.280824 37 H 1.084443 2.133523 3.385788 3.873026 3.401678 38 H 2.147061 1.083877 2.157193 3.407924 3.872800 39 H 3.872799 3.408048 2.156649 1.083982 2.147728 40 H 3.395353 3.872502 3.390967 2.142658 1.083568 41 H 8.242477 9.030509 8.656185 7.397868 6.423820 42 H 11.897807 12.889531 12.723621 11.533950 10.422794 43 H 11.020945 12.176378 12.284353 11.254802 9.999597 44 H 6.997675 8.150157 8.470821 7.718527 6.494178 45 H 5.340780 6.428883 6.725191 6.024521 4.851135 46 H 6.462586 7.449557 7.319904 6.159962 4.928580 47 H 6.816842 7.974063 8.116737 7.143922 5.827772 48 H 7.844571 8.946689 8.938756 7.825240 6.543124 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405835 1.385362 0.000000 29 C 2.824979 2.428797 1.385003 0.000000 30 C 2.442934 2.786012 2.380965 1.390393 0.000000 31 C 1.394848 2.378985 2.720685 2.393947 1.384268 32 H 5.566310 5.501120 6.282047 7.050650 7.102673 33 H 3.044387 3.530877 3.905797 3.892672 3.446080 34 H 3.196977 3.608850 4.993297 5.876873 5.635210 35 H 2.757766 4.039480 4.998054 5.054803 4.098661 36 H 7.296723 8.317010 9.605660 10.030710 9.208093 37 H 8.305072 9.120026 10.488728 11.129238 10.479343 38 H 10.015596 10.600535 11.984788 12.809275 12.338400 39 H 8.135370 8.179861 9.467791 10.597886 10.570877 40 H 5.900581 6.141470 7.484912 8.489662 8.322687 41 H 2.145862 1.081634 2.146138 3.402917 3.867540 42 H 3.907952 3.404622 2.147422 1.083161 2.162382 43 H 3.410011 3.868920 3.377560 2.162365 1.083405 44 H 2.750569 3.990124 4.925294 4.984196 4.056036 45 H 3.461281 4.469449 5.690249 6.121076 5.430058 46 H 3.332403 3.678645 4.771624 5.477386 5.249615 47 H 4.010744 4.743440 5.667754 5.991396 5.427305 48 H 2.669086 3.205893 3.957462 4.272448 3.877697 31 32 33 34 35 31 C 0.000000 32 H 6.408419 0.000000 33 H 2.985738 4.162244 0.000000 34 H 4.435166 5.012135 4.928410 0.000000 35 H 2.823033 7.125890 4.723040 3.494251 0.000000 36 H 7.844604 8.823223 8.540439 5.240500 5.211901 37 H 9.100587 8.398710 9.217961 5.625584 6.805930 38 H 10.991428 9.119932 10.834886 7.002017 8.928507 39 H 9.425216 7.400294 9.455648 4.997920 8.072646 40 H 7.126329 6.512656 7.556285 2.755472 5.623704 41 H 3.366939 5.159943 4.110552 3.168639 4.522095 42 H 3.386792 7.810338 4.654755 6.930185 6.062220 43 H 2.135501 7.895742 3.966419 6.556836 4.571285 44 H 2.819342 5.160287 2.701087 3.632105 2.565124 45 H 4.112962 4.601961 3.798824 2.537859 3.069312 46 H 4.259666 7.385771 6.174271 2.651896 3.061317 47 H 4.434049 8.584149 6.758956 3.894291 2.513379 48 H 3.078374 7.834923 5.639158 3.746367 2.474083 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.727011 2.457855 0.000000 39 H 6.291318 4.956964 4.302721 0.000000 40 H 4.746907 4.297680 4.956360 2.472532 0.000000 41 H 8.220943 8.792512 10.068862 7.338667 5.459895 42 H 11.094665 12.212320 13.880709 11.576620 9.511293 43 H 9.717262 11.122349 13.085539 11.532178 9.240423 44 H 5.987028 7.000653 8.946521 8.243241 6.076076 45 H 4.834282 5.445707 7.241036 6.599409 4.560333 46 H 5.818021 6.900177 8.476694 6.381148 4.040927 47 H 5.393576 7.007607 8.908190 7.554859 5.156701 48 H 6.714599 8.126177 9.937346 8.086439 5.700552 41 42 43 44 45 41 H 0.000000 42 H 4.287745 0.000000 43 H 4.950531 2.518969 0.000000 44 H 4.472756 5.981061 4.535981 0.000000 45 H 4.538764 7.176200 6.086203 1.772224 0.000000 46 H 3.518091 6.437502 6.084197 4.762072 4.409478 47 H 4.912146 6.911131 6.007977 4.909359 4.851898 48 H 3.563575 5.173913 4.576210 4.425110 4.755307 46 47 48 46 H 0.000000 47 H 1.776099 0.000000 48 H 1.774412 1.771328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320497 0.0729773 0.0655350 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5052139706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4627594172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000091 0.000108 -0.000118 Rot= 1.000000 -0.000004 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 757. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000005009 0.000003397 0.000001461 2 9 -0.000000186 0.000001907 0.000000849 3 9 -0.000000708 -0.000000431 -0.000001367 4 8 -0.000001685 0.000000545 0.000004240 5 7 0.000002620 -0.000004608 0.000000583 6 7 0.000000356 -0.000001716 -0.000001238 7 7 0.000003815 -0.000000599 -0.000004105 8 7 0.000000908 0.000000581 0.000000168 9 7 0.000003434 -0.000005102 0.000000624 10 6 -0.000004778 -0.000000567 0.000000568 11 6 0.000005160 -0.000000556 0.000008539 12 6 0.000005360 -0.000002301 0.000000762 13 6 0.000000583 0.000005111 0.000001790 14 6 -0.000001903 -0.000000642 -0.000000848 15 6 -0.000003737 0.000005411 0.000001430 16 6 0.000002890 -0.000003057 0.000004139 17 6 0.000000207 0.000000703 0.000000798 18 6 0.000002322 0.000001596 -0.000003067 19 6 -0.000003071 -0.000000201 -0.000003956 20 6 -0.000001647 -0.000001271 0.000002420 21 6 0.000000232 -0.000000154 -0.000003347 22 6 0.000000942 -0.000002222 -0.000003636 23 6 -0.000000930 -0.000001014 -0.000001760 24 6 -0.000001046 -0.000000192 -0.000000016 25 6 0.000000262 -0.000002296 -0.000000353 26 6 -0.000000373 0.000000202 -0.000001565 27 6 0.000001220 -0.000001099 -0.000002139 28 6 -0.000002303 0.000000672 0.000003248 29 6 0.000000924 0.000000078 -0.000000766 30 6 -0.000000865 0.000000442 0.000004007 31 6 -0.000000714 0.000001517 -0.000000650 32 1 0.000001992 -0.000002116 -0.000002028 33 1 0.000001131 0.000001926 -0.000002860 34 1 0.000001360 0.000000250 -0.000001691 35 1 -0.000001105 0.000001859 -0.000000110 36 1 -0.000000571 0.000001006 0.000001397 37 1 0.000001501 -0.000000243 0.000000006 38 1 0.000000427 -0.000001229 0.000000708 39 1 -0.000001138 -0.000002515 -0.000001049 40 1 -0.000000029 -0.000000873 -0.000001192 41 1 -0.000002071 0.000000634 -0.000000637 42 1 -0.000000795 0.000001214 -0.000000470 43 1 -0.000000262 0.000002402 0.000001648 44 1 -0.000002432 0.000002042 -0.000000902 45 1 0.000002899 -0.000000713 0.000000168 46 1 -0.000000762 -0.000000184 0.000000215 47 1 -0.000001255 0.000001695 0.000000965 48 1 -0.000001168 0.000000709 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008539 RMS 0.000002182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004801 RMS 0.000001201 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= -8.93D-10 DEPred=-1.86D-09 R= 4.79D-01 Trust test= 4.79D-01 RLast= 6.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00190 0.00215 0.00329 0.00419 0.00493 Eigenvalues --- 0.00758 0.00773 0.00880 0.01323 0.01427 Eigenvalues --- 0.01534 0.01676 0.01848 0.01878 0.01914 Eigenvalues --- 0.01979 0.01991 0.02067 0.02077 0.02125 Eigenvalues --- 0.02159 0.02201 0.02257 0.02333 0.02348 Eigenvalues --- 0.02389 0.02421 0.02517 0.02597 0.02756 Eigenvalues --- 0.03326 0.03447 0.03592 0.04288 0.04559 Eigenvalues --- 0.04698 0.04763 0.04873 0.05164 0.05305 Eigenvalues --- 0.05502 0.05760 0.06079 0.06357 0.07258 Eigenvalues --- 0.07524 0.07853 0.08350 0.08843 0.10225 Eigenvalues --- 0.11608 0.12208 0.12846 0.13565 0.13830 Eigenvalues --- 0.13974 0.14177 0.14729 0.14949 0.15423 Eigenvalues --- 0.15695 0.15831 0.15859 0.16108 0.16510 Eigenvalues --- 0.16888 0.17622 0.18162 0.19089 0.19350 Eigenvalues --- 0.20226 0.20690 0.21180 0.21373 0.21699 Eigenvalues --- 0.22164 0.22396 0.22766 0.22842 0.23490 Eigenvalues --- 0.24162 0.24817 0.25434 0.26674 0.27062 Eigenvalues --- 0.27203 0.28133 0.28437 0.29583 0.30413 Eigenvalues --- 0.31392 0.32151 0.33112 0.33496 0.33698 Eigenvalues --- 0.34303 0.34427 0.34819 0.35063 0.35122 Eigenvalues --- 0.35322 0.35423 0.35494 0.35581 0.35648 Eigenvalues --- 0.35717 0.35909 0.36226 0.36633 0.36876 Eigenvalues --- 0.37067 0.37253 0.38342 0.38657 0.38978 Eigenvalues --- 0.40211 0.41972 0.42766 0.42999 0.44146 Eigenvalues --- 0.44418 0.44762 0.45949 0.46445 0.46926 Eigenvalues --- 0.47619 0.47874 0.48310 0.49344 0.49798 Eigenvalues --- 0.50286 0.50804 0.51482 0.53373 0.57665 Eigenvalues --- 0.60924 0.63645 1.25461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-7.40420400D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.35243 0.20939 0.01025 0.36672 0.06121 Iteration 1 RMS(Cart)= 0.00007005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27609 0.00000 0.00001 0.00000 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84048 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00000 -0.00001 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 0.00000 2.73486 R10 2.49443 0.00000 -0.00001 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 -0.00001 0.00000 0.00000 2.46184 R14 2.60710 0.00000 -0.00001 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93586 0.00000 -0.00002 0.00000 -0.00002 2.93584 R19 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95537 0.00000 0.00001 0.00000 0.00001 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84674 0.00000 0.00001 0.00000 0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00000 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64589 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61589 0.00000 0.00000 0.00000 -0.00001 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56316 0.00000 -0.00001 0.00000 -0.00001 1.56315 A2 1.86166 0.00000 0.00000 0.00001 0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25649 0.00000 0.00001 0.00000 0.00002 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 A8 1.95793 0.00000 0.00000 -0.00001 0.00000 1.95793 A9 2.00927 0.00000 0.00000 0.00001 0.00001 2.00928 A10 2.12265 0.00000 0.00001 0.00000 0.00000 2.12265 A11 2.15124 0.00000 -0.00001 0.00000 -0.00001 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00001 1.92898 A13 2.14432 0.00000 0.00001 0.00000 0.00001 2.14433 A14 2.20986 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95459 0.00000 -0.00001 0.00001 0.00000 1.95458 A16 1.90151 0.00000 0.00002 0.00000 0.00002 1.90153 A17 1.85949 0.00000 -0.00001 -0.00001 -0.00002 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89737 0.00000 0.00001 0.00001 0.00001 1.89739 A21 1.91402 0.00000 -0.00001 0.00000 -0.00002 1.91400 A22 1.92940 0.00000 0.00000 0.00000 0.00001 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91525 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90792 0.00000 0.00002 0.00000 0.00002 1.90794 A26 1.92742 0.00000 -0.00001 0.00000 -0.00001 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 -0.00001 0.00000 -0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00001 0.00001 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92863 0.00000 0.00001 0.00000 0.00002 1.92865 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89887 A37 1.89638 0.00000 -0.00001 0.00000 -0.00001 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00001 0.00001 1.98467 A40 2.14567 0.00000 0.00000 -0.00001 -0.00001 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11008 A44 2.24691 0.00000 0.00000 0.00001 0.00000 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 0.00000 -0.00001 -0.00001 2.20847 A48 2.11349 0.00000 0.00000 -0.00001 -0.00001 2.11348 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07659 0.00000 0.00000 0.00000 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A58 2.09324 0.00000 -0.00001 0.00000 0.00000 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09527 0.00000 -0.00001 0.00000 -0.00001 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08504 0.00000 0.00000 0.00000 0.00001 2.08505 A65 2.09189 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 0.00000 0.00000 -0.00001 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00001 0.00000 0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13794 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A78 2.08152 0.00000 0.00000 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0.00000 0.00002 -0.00002 0.00000 0.30903 D68 -2.84774 0.00000 0.00003 -0.00002 0.00001 -2.84773 D69 -0.01464 0.00000 -0.00001 0.00000 0.00000 -0.01464 D70 3.13789 0.00000 -0.00002 0.00000 -0.00002 3.13787 D71 3.10412 0.00000 0.00001 -0.00001 0.00000 3.10412 D72 -0.02655 0.00000 -0.00001 -0.00001 -0.00001 -0.02656 D73 2.83220 0.00000 0.00001 0.00000 0.00001 2.83221 D74 -0.30741 0.00000 0.00002 0.00001 0.00003 -0.30738 D75 -0.32082 0.00000 0.00002 0.00000 0.00002 -0.32080 D76 2.82275 0.00000 0.00004 0.00001 0.00005 2.82280 D77 3.13206 0.00000 0.00002 0.00001 0.00003 3.13209 D78 -0.02837 0.00000 0.00001 0.00001 0.00002 -0.02835 D79 -0.01150 0.00000 0.00001 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 -0.00001 3.11125 D81 -3.13568 0.00000 -0.00003 -0.00001 -0.00004 -3.13572 D82 -0.00033 0.00000 -0.00001 -0.00001 -0.00002 -0.00035 D83 0.00785 0.00000 -0.00001 0.00000 -0.00001 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13914 0.00000 -0.00001 0.00000 -0.00001 3.13913 D87 -3.11574 0.00000 0.00001 0.00001 0.00002 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00001 0.01614 D89 3.13839 0.00000 -0.00001 -0.00001 -0.00002 3.13837 D90 0.00071 0.00000 -0.00001 -0.00001 -0.00001 0.00069 D91 0.00650 0.00000 0.00000 -0.00001 -0.00001 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D94 0.00259 0.00000 0.00001 0.00001 0.00002 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14027 0.00000 0.00000 0.00001 0.00001 3.14028 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13536 0.00000 -0.00001 0.00000 -0.00001 -3.13537 D99 3.13857 0.00000 0.00001 -0.00001 0.00000 3.13857 D100 0.00324 0.00000 -0.00001 -0.00001 -0.00002 0.00323 D101 -3.10929 0.00000 0.00000 -0.00001 -0.00001 -3.10929 D102 0.02670 0.00000 -0.00001 0.00000 -0.00001 0.02669 D103 0.00159 0.00000 0.00001 0.00000 0.00000 0.00159 D104 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10818 0.00000 -0.00001 0.00001 0.00000 3.10818 D107 -3.13280 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00001 -0.00001 -0.00193 D109 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D110 -0.00022 0.00000 0.00001 -0.00001 0.00000 -0.00022 D111 0.00349 0.00000 0.00001 0.00000 0.00001 0.00350 D112 -3.13616 0.00000 0.00002 -0.00001 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 -0.00001 0.00000 0.00000 0.00030 D115 -0.00093 0.00000 -0.00001 0.00001 0.00000 -0.00092 D116 3.13995 0.00000 -0.00002 0.00002 0.00000 3.13996 D117 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D118 3.14119 0.00000 -0.00001 0.00000 -0.00001 3.14118 D119 -3.14024 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D120 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00081 0.00000 0.00002 -0.00001 0.00001 0.00082 D123 -0.00871 0.00000 0.00001 0.00000 0.00001 -0.00870 D124 -3.13977 0.00000 0.00002 -0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-9.926479D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992571 7.929252 6.676431 2 9 0 -2.010219 10.812050 2.836342 3 9 0 2.406616 9.473013 -0.004668 4 8 0 1.072758 8.393413 4.466312 5 7 0 1.119682 11.166051 5.085617 6 7 0 2.149003 10.902428 5.922060 7 7 0 2.709446 12.540041 4.466602 8 7 0 -0.511088 7.358973 6.486017 9 7 0 3.787752 4.282287 11.980716 10 6 0 3.073327 11.750890 5.512036 11 6 0 1.474241 12.137605 4.226532 12 6 0 -0.104104 10.395690 5.143551 13 6 0 -0.064846 9.168876 4.191190 14 6 0 -1.365208 8.318846 4.371059 15 6 0 -1.373258 7.103141 3.433100 16 6 0 -1.498676 7.859553 5.799544 17 6 0 -2.208916 7.238175 8.040447 18 6 0 -0.890674 7.009087 7.765406 19 6 0 2.996806 4.745335 11.270055 20 6 0 0.109860 6.431289 8.681858 21 6 0 -0.108041 6.401639 10.064627 22 6 0 0.832823 5.846573 10.917013 23 6 0 2.017087 5.317947 10.390768 24 6 0 2.250660 5.350217 9.011746 25 6 0 1.300422 5.904105 8.168146 26 6 0 0.060046 9.652961 2.749172 27 6 0 1.185041 9.327090 1.993791 28 6 0 1.309004 9.802155 0.698350 29 6 0 0.347643 10.602829 0.104265 30 6 0 -0.780359 10.934229 0.846548 31 6 0 -0.902609 10.458339 2.140679 32 1 0 4.042171 11.806817 5.987735 33 1 0 0.810182 12.515896 3.462732 34 1 0 0.910078 7.951525 5.318851 35 1 0 -2.220235 8.956010 4.134775 36 1 0 -2.757173 7.025067 8.945917 37 1 0 -1.010825 6.829968 10.485970 38 1 0 0.658631 5.829034 11.986660 39 1 0 3.169319 4.941148 8.607093 40 1 0 1.475266 5.925640 7.098993 41 1 0 1.959307 8.707860 2.426221 42 1 0 0.479449 10.957103 -0.910800 43 1 0 -1.564431 11.557484 0.433572 44 1 0 -0.944008 11.046235 4.897734 45 1 0 -0.211463 10.060717 6.175608 46 1 0 -0.493076 6.482673 3.614035 47 1 0 -2.269026 6.500630 3.600165 48 1 0 -1.365178 7.425121 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901207 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650480 4.243979 4.788985 0.000000 5 N 5.469752 3.870509 5.516663 2.841349 0.000000 6 N 5.987039 5.179667 6.102106 3.093972 1.352270 7 N 7.658702 5.283838 5.430527 4.457945 2.190520 8 N 2.553278 5.243212 7.423689 2.767280 4.372000 9 N 9.349255 12.644124 13.133949 8.985478 10.101842 10 C 7.263322 5.820928 6.005602 4.045796 2.083410 11 C 6.607923 3.978842 5.086495 3.773282 1.344490 12 C 4.095886 3.021563 5.801655 2.419250 1.447227 13 C 4.035426 2.884461 4.879123 1.403986 2.488336 14 C 2.848655 2.997910 5.891158 2.440965 3.846018 15 C 3.718041 3.810230 5.632228 2.952172 5.045077 16 C 1.733641 4.214200 7.179376 2.945299 4.277666 17 C 1.718209 6.316232 9.540520 4.987825 5.936228 18 C 2.539792 6.325472 8.793015 4.081108 5.338835 19 C 8.192151 11.532687 12.240043 7.956215 9.110240 20 C 3.986314 7.606304 9.485932 4.748466 6.030810 21 C 4.704677 8.678602 10.823472 6.058266 6.999820 22 C 6.078957 9.901318 11.615120 6.939416 7.898374 23 C 6.761056 10.172204 11.201848 6.741619 7.946716 24 C 6.292581 9.280212 9.915518 5.595486 7.107569 25 C 4.975562 7.967208 8.986415 4.466773 6.101044 26 C 5.264314 2.374255 3.622486 2.358096 2.978464 27 C 6.429114 3.622801 2.346781 2.645320 3.597976 28 C 7.599261 4.075309 1.344366 4.029629 4.598279 29 C 7.842092 3.614904 2.351110 4.943153 5.072192 30 C 6.921799 2.342384 3.607842 4.795047 4.651193 31 C 5.597970 1.354939 4.065015 3.684367 3.641865 32 H 8.062097 6.895815 6.635554 4.773203 3.124954 33 H 6.769497 3.354119 4.881659 4.250998 2.133454 34 H 4.132092 4.782635 5.735365 0.973936 3.229785 35 H 2.847938 2.274845 6.229770 3.357117 4.116240 36 H 2.454288 7.226762 10.619329 6.050422 6.861464 37 H 4.432643 8.681738 11.345399 6.559112 7.245999 38 H 6.777958 10.755535 12.654090 7.956329 8.736173 39 H 7.115132 9.726082 9.761247 5.784442 7.439840 40 H 4.914731 7.361781 7.994578 3.630830 5.625126 41 H 6.572032 4.511425 2.587425 2.246512 3.717534 42 H 8.876310 4.501173 2.595683 5.986473 6.034117 43 H 7.360499 2.554937 4.506250 5.764469 5.385091 44 H 4.132306 2.332593 6.142903 3.360198 2.075686 45 H 3.539566 3.866617 6.737621 2.711239 2.044943 46 H 4.209315 4.652960 5.517731 2.613262 5.167260 47 H 3.468125 4.386200 6.609955 3.937049 5.954500 48 H 4.613167 3.476656 4.914446 3.345855 5.238201 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466565 6.425990 0.000000 9 N 9.122449 11.216736 7.624811 0.000000 10 C 1.319993 1.359449 5.752009 9.906274 0.000000 11 C 2.203584 1.321106 5.646426 11.277665 2.087857 12 C 2.437078 3.601745 3.345072 9.963287 3.473963 13 C 3.301854 4.374620 2.956538 9.969854 4.273120 14 C 4.629274 5.867744 2.474657 10.037614 5.725500 15 C 5.747680 6.877244 3.182623 10.375692 6.759857 16 C 4.751806 6.433661 1.302749 8.885384 6.010689 17 C 6.075012 8.066749 2.305096 7.760350 7.393210 18 C 5.272159 7.377969 1.379617 6.862357 6.578425 19 C 8.199367 10.350217 6.482549 1.159762 9.068541 20 C 5.636104 7.864037 2.463308 5.387724 6.864988 21 C 6.520139 8.772463 3.726310 4.831175 7.711140 22 C 7.227970 9.483250 4.871055 3.508570 8.312315 23 C 7.153543 9.366629 5.079817 2.595338 8.142507 24 C 6.354805 8.518356 4.247547 3.509688 7.341210 25 C 5.545108 7.728028 2.868408 4.832473 6.662057 26 C 3.999016 4.278332 4.421831 11.312000 4.595061 27 C 4.340761 4.331473 5.189454 11.487507 4.671025 28 C 5.404012 4.863845 6.540563 12.802536 5.484704 29 C 6.097655 5.325495 7.210186 13.886457 6.163715 30 C 5.860289 5.278462 6.682707 13.750842 6.106112 31 C 4.879385 4.773924 5.351759 12.528745 5.370736 32 H 2.099123 2.151190 6.384651 9.622843 1.080776 33 H 3.231720 2.148382 6.122080 12.215330 3.147492 34 H 3.256781 5.001853 1.932125 8.131713 4.376315 35 H 5.106190 6.103863 3.316633 10.931532 6.142475 36 H 6.946093 8.964549 3.347761 7.718089 8.253465 37 H 6.884673 9.092752 4.065612 5.634828 8.101592 38 H 8.046111 10.285656 5.828038 3.490539 9.100543 39 H 6.617197 8.665929 4.887764 3.492548 7.480720 40 H 5.158247 7.225164 2.525032 5.646187 6.245460 41 H 4.131949 4.405846 4.940070 10.687249 4.474743 42 H 7.034087 6.032830 8.284963 14.889232 6.972168 43 H 6.658993 5.957918 7.441043 14.659840 6.880190 44 H 3.261386 3.970524 4.038064 10.877002 4.124668 45 H 2.518841 4.195171 2.735974 9.115002 3.753246 46 H 5.642854 6.904689 3.002750 9.652386 6.638957 47 H 6.654773 7.874667 3.486437 10.575408 7.730538 48 H 6.076259 6.861472 4.185240 11.332419 6.939996 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344157 1.553578 0.000000 14 C 4.760911 2.549590 1.563920 0.000000 15 C 5.838117 3.921387 2.560060 1.535503 0.000000 16 C 5.441905 2.967684 2.521309 1.506431 2.487558 17 C 7.219142 4.774112 4.810554 3.917156 4.684464 18 C 6.664694 4.354526 4.256960 3.669093 4.360116 19 C 10.323521 8.892481 8.891106 8.910292 9.277638 20 C 7.367055 5.318071 5.262224 4.931702 5.495496 21 C 8.335963 6.337938 6.492822 6.137823 6.787491 22 C 9.206032 7.409802 7.555144 7.334370 7.902829 23 C 9.208704 7.603698 7.589392 7.528759 7.942953 24 C 8.340847 6.779723 6.571262 6.589631 6.879449 25 C 7.377198 5.594212 5.323426 5.230146 5.568385 26 C 3.218073 2.512298 1.526221 2.538056 3.003948 27 C 3.601078 3.567182 2.532944 3.629287 3.682724 28 C 4.234348 4.702018 3.806368 4.779163 4.685943 29 C 4.540688 5.063732 4.350784 5.133806 5.127422 30 C 4.237407 4.383101 3.849033 4.427691 4.660367 31 C 3.580521 3.107857 2.563036 3.125064 3.626185 32 H 3.131377 4.460440 5.201336 6.634706 7.614302 33 H 1.080494 2.855931 3.535373 4.813793 5.836626 34 H 4.362878 2.652025 1.924589 2.492020 3.080493 35 H 4.876486 2.751058 2.166610 1.092191 2.154726 36 H 8.143433 5.732178 5.869581 4.953863 5.684406 37 H 8.574796 6.486753 6.781565 6.303529 7.067457 38 H 10.034086 8.262219 8.511599 8.263925 8.883428 39 H 8.593695 7.243166 6.916192 7.065038 7.216607 40 H 6.843942 5.128305 4.620157 4.608400 4.789506 41 H 3.903788 3.806614 2.724856 3.871191 3.833395 42 H 5.364268 6.108263 5.433627 6.185563 6.095491 43 H 4.894549 5.066184 4.698286 5.102183 5.373536 44 H 2.736700 1.090446 2.190115 2.809528 4.228167 45 H 3.309676 1.090356 2.180549 2.760732 4.197425 46 H 6.018617 4.219292 2.780679 2.169154 1.091988 47 H 6.795577 4.715975 3.511020 2.171882 1.092396 48 H 5.800423 4.242642 2.824543 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735257 6.613937 5.702599 0.000000 20 C 3.596534 2.537557 1.474721 4.227963 0.000000 21 C 4.717024 3.034926 2.503582 3.719741 1.400147 22 C 5.972978 4.411730 3.775514 2.453607 2.420845 23 C 6.316620 5.202921 4.267031 1.435576 2.792386 24 C 5.538278 4.939192 3.764729 2.454094 2.420861 25 C 4.155599 3.756528 2.486782 3.720525 1.399736 26 C 3.866613 6.243154 5.749482 10.262300 6.751179 27 C 4.882597 7.241862 6.556925 10.503525 7.366947 28 C 6.138318 8.535581 7.910948 11.839808 8.748547 29 C 6.585640 8.991100 8.552280 12.884222 9.541141 30 C 5.873821 8.213025 7.955470 12.697200 9.080806 31 C 4.527282 6.847128 6.598109 11.453793 7.747854 32 H 6.805681 8.010132 7.107129 8.880328 7.184544 33 H 5.698512 7.610832 7.192416 11.230193 8.046873 34 H 2.457971 4.200486 3.180649 7.074667 3.776411 35 H 2.119982 4.266775 4.328941 9.790788 5.699081 36 H 3.489964 1.079758 2.208548 6.611133 2.939758 37 H 4.822928 2.753659 2.729100 4.584931 2.160949 38 H 6.859838 5.077509 4.648855 2.674881 3.403759 39 H 6.179773 5.875613 4.633395 2.675719 3.403880 40 H 3.777952 4.022721 2.686193 4.594123 2.150692 41 H 4.904750 7.145179 6.286105 9.746353 6.909140 42 H 7.650915 10.058954 9.630193 13.903107 10.613136 43 H 6.517106 8.771337 8.654344 13.588217 9.854712 44 H 3.357954 5.096858 4.952267 9.789679 6.060359 45 H 2.577492 3.928637 3.507311 8.031169 4.422362 46 H 2.771909 4.807080 4.203461 8.591407 5.103822 47 H 2.697662 4.501522 4.416743 9.467696 5.611373 48 H 3.440310 5.716760 5.412933 10.250583 6.539010 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007199 9.044302 9.000908 7.907732 6.705053 27 C 8.681516 9.584463 9.342096 8.136507 7.060651 28 C 10.064725 10.967883 10.702919 9.477290 8.425718 29 C 10.819726 11.822558 11.684570 10.514496 9.381469 30 C 10.294143 11.397406 11.421929 10.345952 9.123464 31 C 8.937400 10.064996 10.149494 9.124011 7.869228 32 H 7.941112 8.373900 8.098957 7.351315 6.863919 33 H 9.045015 10.002334 10.063040 9.176790 8.130008 34 H 5.095204 5.981321 5.821129 4.711840 3.530266 35 H 6.793330 8.061546 8.386171 7.534952 6.162567 36 H 2.942461 4.261706 5.272136 5.280895 4.280837 37 H 1.084442 2.133518 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156644 1.083982 2.147728 40 H 3.395353 3.872501 3.390965 2.142656 1.083569 41 H 8.242441 9.030475 8.656146 7.397823 6.423774 42 H 11.897790 12.889513 12.723594 11.533919 10.422766 43 H 11.020937 12.176365 12.284334 11.254784 9.999586 44 H 6.997707 8.150173 8.470820 7.718524 6.494194 45 H 5.340789 6.428877 6.725167 6.024495 4.851126 46 H 6.462582 7.449572 7.319947 6.160019 4.928621 47 H 6.816813 7.974054 8.116761 7.143964 5.827800 48 H 7.844568 8.946701 8.938794 7.825291 6.543164 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442929 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393948 1.384265 32 H 5.566391 5.501256 6.282234 7.050840 7.102817 33 H 3.044383 3.530834 3.905768 3.892694 3.446144 34 H 3.196982 3.608851 4.993296 5.876874 5.635210 35 H 2.757774 4.039482 4.998050 5.054802 4.098662 36 H 7.296725 8.316996 9.605643 10.030707 9.208101 37 H 8.305064 9.120008 10.488708 11.129228 10.479338 38 H 10.015583 10.600515 11.984766 12.809260 12.338387 39 H 8.135355 8.179829 9.467754 10.597856 10.570857 40 H 5.900569 6.141431 7.484868 8.489632 8.322672 41 H 2.145857 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162369 1.083405 44 H 2.750574 3.990137 4.925305 4.984207 4.056037 45 H 3.461278 4.469454 5.690257 6.121086 5.430059 46 H 3.332365 3.678583 4.771548 5.477315 5.249558 47 H 4.010730 4.743405 5.667706 5.991352 5.427276 48 H 2.669078 3.205869 3.957416 4.272395 3.877653 31 32 33 34 35 31 C 0.000000 32 H 6.408517 0.000000 33 H 2.985802 4.162234 0.000000 34 H 4.435170 5.012054 4.928350 0.000000 35 H 2.823039 7.125889 4.723119 3.494265 0.000000 36 H 7.844618 8.823098 8.540523 5.240484 5.211903 37 H 9.100586 8.398566 9.218010 5.625555 6.805910 38 H 10.991418 9.119722 10.834871 7.001990 8.928491 39 H 9.425206 7.400021 9.455515 4.997907 8.072672 40 H 7.126327 6.512461 7.556203 2.755459 5.623741 41 H 3.366938 5.160062 4.110471 3.168632 4.522090 42 H 3.386794 7.810556 4.654783 6.930187 6.062218 43 H 2.135496 7.895878 3.966504 6.556835 4.571285 44 H 2.819342 5.160288 2.701169 3.632107 2.565132 45 H 4.112960 4.601909 3.798862 2.537829 3.069291 46 H 4.259626 7.385759 6.174233 2.651937 3.061314 47 H 4.434033 8.584132 6.758981 3.894315 2.513380 48 H 3.078349 7.834973 5.639171 3.746420 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726979 2.457849 0.000000 39 H 6.291330 4.956957 4.302716 0.000000 40 H 4.746937 4.297682 4.956361 2.472530 0.000000 41 H 8.220913 8.792480 10.068832 7.338625 5.459839 42 H 11.094661 12.212310 13.880694 11.576588 9.511259 43 H 9.717276 11.122347 13.085526 11.532161 9.240415 44 H 5.987081 7.000696 8.946536 8.243232 6.076094 45 H 4.834297 5.445727 7.241031 6.599378 4.560324 46 H 5.818015 6.900157 8.476705 6.381228 4.040989 47 H 5.393551 7.007556 8.908171 7.554926 5.156756 48 H 6.714596 8.126159 9.937352 8.086512 5.700611 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472763 5.981074 4.535973 0.000000 45 H 4.538762 7.176214 6.086199 1.772238 0.000000 46 H 3.518031 6.437426 6.084148 4.762071 4.409463 47 H 4.912108 6.911082 6.007956 4.909366 4.851875 48 H 3.563562 5.173854 4.576170 4.425117 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729780 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5057561582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4633017154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000007 -0.000018 0.000029 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000196 0.000001528 0.000000934 2 9 0.000000296 0.000001754 0.000001039 3 9 -0.000001265 -0.000000130 -0.000000554 4 8 -0.000000390 -0.000000235 -0.000000309 5 7 0.000001258 0.000000025 -0.000000094 6 7 0.000001728 -0.000001329 0.000000126 7 7 0.000001286 -0.000001152 -0.000000239 8 7 -0.000000274 0.000000002 0.000000319 9 7 -0.000000006 -0.000003053 -0.000001728 10 6 0.000001827 -0.000001658 -0.000000128 11 6 0.000001384 -0.000000185 -0.000000257 12 6 0.000000706 0.000000325 0.000000618 13 6 0.000000252 0.000000637 0.000000341 14 6 -0.000000383 0.000001067 0.000000552 15 6 -0.000001143 0.000001024 0.000000265 16 6 -0.000000688 0.000001125 0.000000602 17 6 0.000000417 0.000000859 0.000000345 18 6 -0.000000231 0.000000331 0.000000310 19 6 -0.000000276 -0.000002458 -0.000001996 20 6 -0.000000139 -0.000000236 -0.000000579 21 6 0.000000332 -0.000000504 0.000000073 22 6 0.000000407 -0.000001284 -0.000000575 23 6 -0.000000065 -0.000001689 -0.000000757 24 6 -0.000000523 -0.000001811 -0.000001171 25 6 -0.000000317 -0.000001134 -0.000000925 26 6 -0.000000376 0.000000543 0.000000202 27 6 -0.000000865 -0.000000005 0.000000001 28 6 -0.000000596 -0.000000011 0.000000041 29 6 -0.000000858 0.000001187 0.000000159 30 6 -0.000000342 0.000001496 0.000000710 31 6 0.000000001 0.000001275 0.000000900 32 1 0.000002011 -0.000002118 -0.000000561 33 1 0.000001611 -0.000000036 0.000000897 34 1 -0.000000224 -0.000000343 -0.000000411 35 1 -0.000000299 0.000001706 0.000000897 36 1 0.000000373 0.000001047 0.000000864 37 1 0.000000682 -0.000000158 0.000000123 38 1 0.000000727 -0.000001271 -0.000000670 39 1 -0.000000909 -0.000002009 -0.000001631 40 1 -0.000000888 -0.000000845 -0.000000805 41 1 -0.000000858 -0.000000263 -0.000000648 42 1 -0.000000791 0.000001049 0.000000364 43 1 -0.000000044 0.000001903 0.000001099 44 1 0.000001564 0.000000591 0.000000993 45 1 0.000000958 0.000000294 0.000000444 46 1 -0.000001823 0.000000808 -0.000000100 47 1 -0.000001769 0.000001840 0.000000479 48 1 -0.000001677 0.000001499 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000000991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000119 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= -7.54D-10 DEPred=-9.93D-10 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00190 0.00264 0.00355 0.00473 Eigenvalues --- 0.00778 0.00839 0.01018 0.01133 0.01444 Eigenvalues --- 0.01544 0.01712 0.01742 0.01858 0.01873 Eigenvalues --- 0.01965 0.02014 0.02042 0.02090 0.02127 Eigenvalues --- 0.02163 0.02178 0.02222 0.02270 0.02307 Eigenvalues --- 0.02395 0.02444 0.02482 0.02565 0.02736 Eigenvalues --- 0.02824 0.03398 0.03566 0.04314 0.04355 Eigenvalues --- 0.04579 0.04657 0.04937 0.05121 0.05262 Eigenvalues --- 0.05403 0.05584 0.05865 0.06478 0.07172 Eigenvalues --- 0.07504 0.07950 0.08614 0.08644 0.10234 Eigenvalues --- 0.11419 0.11827 0.12487 0.12939 0.13821 Eigenvalues --- 0.13954 0.14252 0.14432 0.14757 0.15013 Eigenvalues --- 0.15351 0.15793 0.15870 0.16002 0.16296 Eigenvalues --- 0.16900 0.17070 0.17805 0.18146 0.18968 Eigenvalues --- 0.20074 0.20293 0.20861 0.21062 0.21498 Eigenvalues --- 0.21785 0.22089 0.22658 0.22824 0.23161 Eigenvalues --- 0.24086 0.24520 0.25034 0.25654 0.26785 Eigenvalues --- 0.27116 0.27761 0.28300 0.29571 0.30246 Eigenvalues --- 0.30757 0.31175 0.32154 0.32645 0.34009 Eigenvalues --- 0.34140 0.34345 0.34601 0.34838 0.35140 Eigenvalues --- 0.35269 0.35379 0.35446 0.35560 0.35616 Eigenvalues --- 0.35746 0.35998 0.36204 0.36595 0.36701 Eigenvalues --- 0.36989 0.37172 0.37874 0.38504 0.39273 Eigenvalues --- 0.39962 0.40223 0.41911 0.42836 0.42990 Eigenvalues --- 0.44282 0.44578 0.46194 0.46226 0.47203 Eigenvalues --- 0.47582 0.48252 0.48561 0.49022 0.49646 Eigenvalues --- 0.50514 0.51423 0.51889 0.54338 0.57609 Eigenvalues --- 0.61101 0.62919 1.15581 Eigenvalue 1 is 4.28D-07 Eigenvector: D75 D63 D73 D52 D48 1 0.23465 0.21450 0.21393 -0.21317 -0.20137 D64 D106 D50 D7 D65 1 0.19573 -0.19446 -0.19297 -0.19072 0.18758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-8.01884505D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89386 0.05352 0.03144 0.00090 0.02028 Iteration 1 RMS(Cart)= 0.00050418 RMS(Int)= 0.00000008 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 3.27611 0.00000 0.00000 -0.00003 -0.00003 3.27608 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 -0.00003 -0.00003 2.56044 R4 2.54048 0.00000 0.00000 0.00004 0.00004 2.54053 R5 2.65315 0.00000 0.00000 0.00011 0.00011 2.65326 R6 1.84047 0.00000 0.00000 -0.00001 -0.00001 1.84046 R7 2.55542 0.00000 0.00000 -0.00001 -0.00001 2.55541 R8 2.54072 0.00000 0.00000 -0.00008 -0.00008 2.54064 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 -0.00002 -0.00002 2.49441 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00005 0.00005 2.49658 R13 2.46184 0.00000 0.00000 0.00002 0.00002 2.46186 R14 2.60710 0.00000 0.00000 -0.00002 -0.00002 2.60708 R15 2.19163 0.00000 0.00000 -0.00009 -0.00009 2.19154 R16 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 R17 2.04184 0.00000 0.00000 -0.00002 -0.00002 2.04182 R18 2.93584 0.00000 0.00000 -0.00008 -0.00008 2.93576 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R20 2.06047 0.00000 0.00000 0.00002 0.00002 2.06050 R21 2.95538 0.00000 0.00000 0.00018 0.00017 2.95556 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90168 0.00000 0.00000 -0.00006 -0.00006 2.90162 R24 2.84674 0.00000 0.00000 -0.00005 -0.00005 2.84669 R25 2.06394 0.00000 0.00000 0.00004 0.00004 2.06398 R26 2.06356 0.00000 0.00000 -0.00005 -0.00005 2.06350 R27 2.06433 0.00000 0.00000 0.00002 0.00002 2.06435 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 -0.00001 -0.00001 2.58131 R30 2.04045 0.00000 0.00000 -0.00001 -0.00001 2.04043 R31 2.78682 0.00000 0.00000 0.00002 0.00002 2.78684 R32 2.71285 0.00000 0.00000 0.00003 0.00003 2.71288 R33 2.64589 0.00000 0.00000 -0.00004 -0.00004 2.64586 R34 2.64512 0.00000 0.00000 -0.00002 -0.00002 2.64509 R35 2.61840 0.00000 0.00000 0.00006 0.00006 2.61846 R36 2.04930 0.00000 0.00000 -0.00001 0.00000 2.04929 R37 2.64485 0.00000 0.00000 -0.00003 -0.00003 2.64481 R38 2.04824 0.00000 0.00000 -0.00003 -0.00003 2.04820 R39 2.64379 0.00000 0.00000 0.00004 0.00004 2.64384 R40 2.61944 0.00000 0.00000 0.00004 0.00004 2.61948 R41 2.04843 0.00000 0.00000 -0.00003 -0.00003 2.04840 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63372 0.00000 0.00000 0.00005 0.00005 2.63376 R44 2.63588 0.00000 0.00000 -0.00003 -0.00003 2.63585 R45 2.61795 0.00000 0.00000 0.00001 0.00001 2.61797 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61727 0.00000 0.00000 0.00003 0.00003 2.61731 R48 2.62747 0.00000 0.00000 0.00003 0.00003 2.62750 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61588 0.00000 0.00000 0.00004 0.00004 2.61592 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00004 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0.00040 0.00040 -0.02932 D49 -3.13887 0.00000 0.00000 0.00005 0.00005 -3.13882 D50 2.04276 0.00000 0.00000 0.00038 0.00038 2.04315 D51 -1.06638 0.00000 0.00000 0.00003 0.00003 -1.06635 D52 -2.13160 0.00000 0.00000 0.00042 0.00042 -2.13117 D53 1.04244 0.00000 0.00000 0.00007 0.00007 1.04252 D54 1.00615 0.00000 0.00000 -0.00001 -0.00001 1.00614 D55 3.10288 0.00000 0.00000 0.00006 0.00006 3.10294 D56 -1.08933 0.00000 0.00000 -0.00001 -0.00001 -1.08934 D57 -1.13240 0.00000 0.00000 -0.00005 -0.00005 -1.13245 D58 0.96434 0.00000 0.00000 0.00002 0.00002 0.96436 D59 3.05531 0.00000 0.00000 -0.00005 -0.00005 3.05526 D60 3.08408 0.00000 0.00000 -0.00008 -0.00008 3.08401 D61 -1.10236 0.00000 0.00000 -0.00001 -0.00001 -1.10237 D62 0.98861 0.00000 0.00000 -0.00008 -0.00008 0.98853 D63 2.36904 0.00000 0.00000 -0.00042 -0.00042 2.36862 D64 -0.78772 0.00000 0.00000 -0.00039 -0.00038 -0.78811 D65 -1.76548 0.00000 0.00000 -0.00037 -0.00036 -1.76584 D66 1.36095 0.00000 0.00000 -0.00033 -0.00033 1.36062 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0.00002 0.00161 D104 3.13758 0.00000 0.00000 0.00018 0.00018 3.13775 D105 -0.02269 0.00000 0.00000 0.00023 0.00023 -0.02247 D106 3.10818 0.00000 0.00000 0.00039 0.00039 3.10857 D107 -3.13280 0.00000 0.00000 -0.00011 -0.00011 -3.13291 D108 -0.00193 0.00000 0.00000 0.00005 0.00005 -0.00188 D109 3.13944 0.00000 0.00000 -0.00008 -0.00008 3.13936 D110 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D111 0.00350 0.00000 0.00000 -0.00024 -0.00024 0.00326 D112 -3.13616 0.00000 0.00000 -0.00018 -0.00018 -3.13634 D113 -3.14057 0.00000 0.00000 0.00002 0.00002 -3.14056 D114 0.00030 0.00000 0.00000 0.00006 0.00006 0.00036 D115 -0.00092 0.00000 0.00000 -0.00004 -0.00004 -0.00096 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00010 0.00010 0.00072 D118 3.14118 0.00000 0.00000 -0.00005 -0.00005 3.14113 D119 -3.14025 0.00000 0.00000 0.00006 0.00006 -3.14019 D120 0.00031 0.00000 0.00000 -0.00009 -0.00009 0.00022 D121 3.13189 0.00000 0.00000 0.00005 0.00005 3.13193 D122 0.00082 0.00000 0.00000 -0.00011 -0.00011 0.00072 D123 -0.00870 0.00000 0.00000 0.00019 0.00019 -0.00850 D124 -3.13976 0.00000 0.00000 0.00004 0.00004 -3.13972 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002584 0.000006 NO RMS Displacement 0.000504 0.000004 NO Predicted change in Energy=-4.085640D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992419 7.929567 6.676385 2 9 0 -2.010038 10.812337 2.836437 3 9 0 2.406307 9.472455 -0.005065 4 8 0 1.073051 8.393706 4.466237 5 7 0 1.119550 11.166312 5.085866 6 7 0 2.148864 10.902621 5.922286 7 7 0 2.709142 12.540766 4.467453 8 7 0 -0.511063 7.358691 6.485748 9 7 0 3.787625 4.282175 11.980795 10 6 0 3.073082 11.751401 5.512707 11 6 0 1.474027 12.138127 4.227109 12 6 0 -0.104103 10.395729 5.143646 13 6 0 -0.064706 9.169067 4.191164 14 6 0 -1.365053 8.318825 4.370946 15 6 0 -1.372944 7.103101 3.433060 16 6 0 -1.498619 7.859525 5.799391 17 6 0 -2.208729 7.238401 8.040341 18 6 0 -0.890561 7.009027 7.765212 19 6 0 2.996657 4.745122 11.270175 20 6 0 0.109911 6.431101 8.681670 21 6 0 -0.107746 6.402172 10.064473 22 6 0 0.833051 5.847103 10.916983 23 6 0 2.017024 5.317803 10.390809 24 6 0 2.250367 5.349390 9.011709 25 6 0 1.300168 5.903227 8.167995 26 6 0 0.060158 9.653172 2.749155 27 6 0 1.185012 9.327010 1.993645 28 6 0 1.308797 9.801781 0.698071 29 6 0 0.347377 10.602413 0.103980 30 6 0 -0.780501 10.934025 0.846386 31 6 0 -0.902544 10.458486 2.140688 32 1 0 4.041946 11.807181 5.988374 33 1 0 0.809926 12.516505 3.463405 34 1 0 0.910361 7.951475 5.318589 35 1 0 -2.220092 8.955963 4.134547 36 1 0 -2.756870 7.025406 8.945898 37 1 0 -1.010300 6.831120 10.485674 38 1 0 0.659068 5.830124 11.986655 39 1 0 3.168809 4.939804 8.607131 40 1 0 1.474770 5.924272 7.098802 41 1 0 1.959217 8.707670 2.426040 42 1 0 0.479038 10.956450 -0.911180 43 1 0 -1.564572 11.557288 0.433422 44 1 0 -0.944154 11.046160 4.898056 45 1 0 -0.211330 10.060578 6.175672 46 1 0 -0.492773 6.482663 3.613976 47 1 0 -2.268714 6.500557 3.600071 48 1 0 -1.364840 7.425153 2.389369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901085 0.000000 3 F 8.727458 5.419734 0.000000 4 O 4.650616 4.243991 4.788926 0.000000 5 N 5.469421 3.870342 5.517469 2.841382 0.000000 6 N 5.986694 5.179487 6.102880 3.093883 1.352265 7 N 7.658351 5.283781 5.432279 4.458127 2.190516 8 N 2.553305 5.243288 7.423591 2.767508 4.372248 9 N 9.349290 12.644176 13.134226 8.985665 10.101981 10 C 7.262979 5.820857 6.006996 4.045904 2.083461 11 C 6.607577 3.978743 5.087853 3.773414 1.344448 12 C 4.095560 3.021484 5.802053 2.419230 1.447226 13 C 4.035367 2.884430 4.879168 1.404045 2.488361 14 C 2.848665 2.998053 5.890966 2.441115 3.846108 15 C 3.718186 3.810548 5.631809 2.952289 5.045194 16 C 1.733627 4.214231 7.179255 2.945528 4.277706 17 C 1.718213 6.316100 9.540341 4.987889 5.935895 18 C 2.539832 6.325442 8.792896 4.081219 5.338770 19 C 8.192229 11.532823 12.240393 7.956506 9.110482 20 C 3.986354 7.606323 9.485917 4.748614 6.030871 21 C 4.704616 8.678293 10.823248 6.058114 6.999273 22 C 6.078943 9.901107 11.615053 6.939374 7.897974 23 C 6.761122 10.172299 11.202092 6.741871 7.946883 24 C 6.292683 9.280561 9.915956 5.596002 7.108275 25 C 4.975667 7.967580 8.986759 4.467335 6.101820 26 C 5.264235 2.374234 3.622541 2.358088 2.978611 27 C 6.428984 3.622822 2.346818 2.645241 3.598493 28 C 7.599072 4.075352 1.344390 4.029557 4.598968 29 C 7.841865 3.614940 2.351146 4.943103 5.072812 30 C 6.921577 2.342407 3.607894 4.795018 4.651595 31 C 5.597817 1.354924 4.065096 3.684355 3.641971 32 H 8.061734 6.895719 6.636835 4.773160 3.125002 33 H 6.769126 3.354024 4.883130 4.251162 2.133369 34 H 4.132286 4.782713 5.735201 0.973931 3.230031 35 H 2.847968 2.274936 6.229503 3.357223 4.116292 36 H 2.454319 7.226626 10.619143 6.050447 6.861020 37 H 4.432388 8.681036 11.344843 6.558632 7.244866 38 H 6.777904 10.755141 12.653883 7.956131 8.735436 39 H 7.115279 9.726665 9.761980 5.785209 7.440980 40 H 4.914817 7.362392 7.995142 3.631788 5.626463 41 H 6.571878 4.511433 2.587480 2.246390 3.718150 42 H 8.876045 4.501210 2.595698 5.986411 6.034803 43 H 7.360278 2.554970 4.506293 5.764452 5.385407 44 H 4.131706 2.332607 6.143511 3.360223 2.075713 45 H 3.539262 3.866650 6.737910 2.711138 2.044889 46 H 4.209526 4.653250 5.517335 2.613473 5.167458 47 H 3.468361 4.386513 6.609463 3.937214 5.954594 48 H 4.613236 3.476947 4.913890 3.345862 5.238279 6 7 8 9 10 6 N 0.000000 7 N 2.261409 0.000000 8 N 4.466783 6.426285 0.000000 9 N 9.122575 11.216851 7.624907 0.000000 10 C 1.319985 1.359450 5.752288 9.906365 0.000000 11 C 2.203521 1.321133 5.646685 11.277782 2.087893 12 C 2.437023 3.601773 3.345214 9.963318 3.473983 13 C 3.301801 4.374805 2.956656 9.969981 4.273247 14 C 4.629284 5.867978 2.474580 10.037651 5.725665 15 C 5.747672 6.877615 3.182306 10.375590 6.760087 16 C 4.751807 6.433764 1.302761 8.885469 6.010768 17 C 6.074643 8.066353 2.305059 7.760329 7.392809 18 C 5.272054 7.377886 1.379605 6.862382 6.578324 19 C 8.199601 10.350446 6.482714 1.159712 9.068749 20 C 5.636135 7.864072 2.463352 5.387736 6.865005 21 C 6.519513 8.771763 3.726240 4.831211 7.710415 22 C 7.227491 9.482683 4.871076 3.508591 8.311719 23 C 7.153689 9.366769 5.079955 2.595306 8.142624 24 C 6.355565 8.519191 4.247736 3.509642 7.342044 25 C 5.545938 7.728916 2.868604 4.832463 6.662951 26 C 3.999072 4.278769 4.421885 11.312153 4.595378 27 C 4.341173 4.332543 5.189407 11.487694 4.671861 28 C 5.404627 4.865310 6.540474 12.802754 5.485841 29 C 6.098210 5.326823 7.210105 13.886664 6.164736 30 C 5.860625 5.279333 6.682665 13.750998 6.106780 31 C 4.879430 4.774306 5.351779 12.528855 5.371010 32 H 2.099132 2.151212 6.384853 9.622864 1.080772 33 H 3.231636 2.148423 6.122305 12.215433 3.147522 34 H 3.256932 5.002163 1.932383 8.131875 4.376584 35 H 5.106199 6.104014 3.316656 10.931632 6.142596 36 H 6.945593 8.963981 3.347696 7.717923 8.252889 37 H 6.883455 9.091385 4.065338 5.634944 8.100221 38 H 8.045265 10.284644 5.828010 3.490566 9.099504 39 H 6.618449 8.667344 4.888020 3.492423 7.482144 40 H 5.159705 7.226732 2.525258 5.646205 6.247058 41 H 4.132496 4.407083 4.939966 10.687443 4.475770 42 H 7.034733 6.034327 8.284848 14.889449 6.973330 43 H 6.659267 5.958630 7.441018 14.659984 6.880746 44 H 3.261352 3.970622 4.038040 10.876875 4.124724 45 H 2.518682 4.195057 2.736089 9.114880 3.753101 46 H 5.642923 6.905164 3.002471 9.652337 6.639285 47 H 6.654761 7.874993 3.486096 10.575301 7.730739 48 H 6.076217 6.861870 4.184934 11.332328 6.940232 11 12 13 14 15 11 C 0.000000 12 C 2.523190 0.000000 13 C 3.344295 1.553536 0.000000 14 C 4.761106 2.549625 1.564013 0.000000 15 C 5.838428 3.921411 2.560161 1.535473 0.000000 16 C 5.441978 2.967660 2.521389 1.506404 2.487468 17 C 7.218777 4.773784 4.810454 3.917087 4.684430 18 C 6.664617 4.354408 4.256951 3.669027 4.359941 19 C 10.323744 8.892605 8.891322 8.910400 9.277599 20 C 7.367094 5.318053 5.262280 4.931669 5.495302 21 C 8.335347 6.337432 6.492559 6.137641 6.787317 22 C 9.205555 7.409431 7.555002 7.334281 7.902724 23 C 9.208847 7.603764 7.589560 7.528833 7.942886 24 C 8.341585 6.780189 6.571692 6.589802 6.879332 25 C 7.377993 5.594751 5.323887 5.230306 5.568198 26 C 3.218443 2.512361 1.526217 2.538092 3.004059 27 C 3.601982 3.567420 2.532949 3.629163 3.682502 28 C 4.235555 4.702361 3.806381 4.778979 4.685592 29 C 4.541800 5.064068 4.350789 5.133633 5.127130 30 C 4.238166 4.383346 3.849023 4.427583 4.660241 31 C 3.580843 3.107926 2.563011 3.125078 3.626308 32 H 3.131420 4.460436 5.201366 6.634783 7.614397 33 H 1.080483 2.855932 3.535528 4.814009 5.837019 34 H 4.363153 2.652192 1.924675 2.492084 3.080331 35 H 4.876602 2.751112 2.166635 1.092209 2.154726 36 H 8.142935 5.731786 5.869458 4.953815 5.684424 37 H 8.573555 6.485745 6.780929 6.303096 7.067167 38 H 10.033225 8.261595 8.511290 8.263760 8.883329 39 H 8.594925 7.243949 6.916867 7.065335 7.216535 40 H 6.845335 5.129269 4.620935 4.608653 4.789236 41 H 3.904779 3.806864 2.724851 3.870998 3.833018 42 H 5.365480 6.108631 5.433627 6.185352 6.095125 43 H 4.895153 5.066400 4.698279 5.102112 5.373484 44 H 2.736816 1.090441 2.190115 2.809512 4.228214 45 H 3.309613 1.090368 2.180497 2.760764 4.197373 46 H 6.019013 4.219365 2.780855 2.169186 1.091960 47 H 6.795843 4.715986 3.511123 2.171854 1.092408 48 H 5.800740 4.242620 2.824544 2.173774 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.226552 1.365970 0.000000 19 C 7.735404 6.613947 5.702674 0.000000 20 C 3.596567 2.537543 1.474733 4.228024 0.000000 21 C 4.716919 3.034883 2.503532 3.719791 1.400128 22 C 5.972962 4.411712 3.775522 2.453629 2.420870 23 C 6.316740 5.202920 4.267089 1.435593 2.792431 24 C 5.538471 4.939176 3.764781 2.454130 2.420863 25 C 4.155790 3.756507 2.486830 3.720591 1.399723 26 C 3.866639 6.243046 5.749452 10.262541 6.751218 27 C 4.882529 7.241706 6.556831 10.503797 7.366940 28 C 6.138193 8.535388 7.910824 11.840104 8.748524 29 C 6.585502 8.990889 8.552157 12.884503 9.541121 30 C 5.873713 8.212823 7.955367 12.697433 9.080794 31 C 4.527252 6.846968 6.598044 11.453987 7.747860 32 H 6.805701 8.009698 7.106973 8.880468 7.184496 33 H 5.698568 7.610454 7.192323 11.230397 8.046890 34 H 2.458213 4.200611 3.180801 7.074934 3.776582 35 H 2.120002 4.266777 4.328966 9.790957 5.699138 36 H 3.489908 1.079750 2.208483 6.610977 2.939634 37 H 4.822584 2.753500 2.728901 4.585033 2.160860 38 H 6.859760 5.077489 4.648843 2.674863 3.403774 39 H 6.180053 5.875603 4.633465 2.675694 3.403877 40 H 3.778189 4.022635 2.686184 4.594222 2.150624 41 H 4.904638 7.144992 6.285967 9.746630 6.909096 42 H 7.650740 10.058713 9.630042 13.903394 10.613095 43 H 6.517011 8.771143 8.654254 13.588437 9.854708 44 H 3.357749 5.096286 4.951959 9.789635 6.060161 45 H 2.577467 3.928266 3.507129 8.031140 4.422253 46 H 2.771915 4.807115 4.203338 8.591422 5.103665 47 H 2.697564 4.501557 4.416588 9.467638 5.611179 48 H 3.440178 5.716687 5.412743 10.250557 6.538813 21 22 23 24 25 21 C 0.000000 22 C 1.385631 0.000000 23 C 2.407696 1.399575 0.000000 24 C 2.788792 2.426227 1.399059 0.000000 25 C 2.414084 2.788958 2.407801 1.386170 0.000000 26 C 8.006939 9.044166 9.001090 7.908169 6.705486 27 C 8.681254 9.584341 9.342288 8.136931 7.061030 28 C 10.064464 10.967770 10.703122 9.477706 8.426065 29 C 10.819454 11.822431 11.684762 10.514905 9.381817 30 C 10.293853 11.397247 11.422088 10.346342 9.123818 31 C 8.937100 10.064815 10.149630 9.124398 7.869609 32 H 7.940318 8.373215 8.098998 7.352099 6.864748 33 H 9.044407 10.001864 10.063166 9.177476 8.130741 34 H 5.095125 5.981335 5.821370 4.712281 3.530776 35 H 6.793223 8.061522 8.386309 7.535190 6.162803 36 H 2.942361 4.261585 5.271976 5.280700 4.280652 37 H 1.084439 2.133602 3.385825 3.872989 3.401600 38 H 2.147097 1.083862 2.157137 3.407880 3.872792 39 H 3.872749 3.407987 2.156618 1.083964 2.147753 40 H 3.395283 3.872501 3.391040 2.142720 1.083559 41 H 8.242168 9.030350 8.656332 7.398233 6.424118 42 H 11.897509 12.889382 12.723784 11.534315 10.423086 43 H 11.020649 12.176201 12.284485 11.255166 9.999938 44 H 6.997004 8.149609 8.470713 7.718827 6.494555 45 H 5.340172 6.428385 6.725091 6.024811 4.851551 46 H 6.462479 7.449540 7.319934 6.159922 4.928434 47 H 6.816741 7.974030 8.116685 7.143746 5.827491 48 H 7.844361 8.946573 8.938734 7.825209 6.543015 26 27 28 29 30 26 C 0.000000 27 C 1.393727 0.000000 28 C 2.405854 1.385368 0.000000 29 C 2.824978 2.428810 1.385020 0.000000 30 C 2.442912 2.786026 2.380995 1.390411 0.000000 31 C 1.394832 2.379023 2.720741 2.393992 1.384286 32 H 5.566591 5.501926 6.283236 7.051766 7.103411 33 H 3.044829 3.531822 3.907131 3.894026 3.447099 34 H 3.196969 3.608709 4.993153 5.876782 5.635177 35 H 2.757707 4.039291 4.997783 5.054519 4.098432 36 H 7.296604 8.316829 9.605445 10.030496 9.207901 37 H 8.304432 9.119398 10.488099 11.128589 10.478669 38 H 10.015278 10.600239 11.984504 12.808975 12.338061 39 H 8.136058 8.180539 9.468458 10.598546 10.571513 40 H 5.901293 6.142086 7.485452 8.490203 8.323255 41 H 2.145881 1.081637 2.146160 3.402945 3.867559 42 H 3.907946 3.404626 2.147427 1.083156 2.162402 43 H 3.409989 3.868934 3.377587 2.162376 1.083404 44 H 2.750788 3.990543 4.925865 4.984790 4.056524 45 H 3.461316 4.469592 5.690508 6.121371 5.430300 46 H 3.332534 3.678416 4.771238 5.477067 5.249473 47 H 4.010821 4.743170 5.667298 5.990977 5.427079 48 H 2.669108 3.205528 3.956917 4.271964 3.877426 31 32 33 34 35 31 C 0.000000 32 H 6.408717 0.000000 33 H 2.986231 4.162279 0.000000 34 H 4.435176 5.012176 4.928620 0.000000 35 H 2.822938 7.125956 4.723230 3.494380 0.000000 36 H 7.844454 8.822485 8.540020 5.240569 5.211937 37 H 9.099900 8.397147 9.216783 5.625202 6.805540 38 H 10.991061 9.118577 10.834031 7.001884 8.928384 39 H 9.425850 7.401427 9.456672 4.998525 8.073029 40 H 7.126964 6.513990 7.557491 2.756314 5.624053 41 H 3.366965 5.160907 4.111475 3.168402 4.521865 42 H 3.386832 7.811652 4.656206 6.930074 6.061897 43 H 2.135510 7.896392 3.967259 6.556832 4.571096 44 H 2.819605 5.160344 2.701284 3.632238 2.565129 45 H 4.113053 4.601746 3.798807 2.537933 3.069445 46 H 4.259773 7.385929 6.174703 2.651773 3.061347 47 H 4.434120 8.584211 6.759314 3.894225 2.513374 48 H 3.078420 7.835072 5.639595 3.746183 2.473960 36 37 38 39 40 36 H 0.000000 37 H 2.336485 0.000000 38 H 4.726895 2.457992 0.000000 39 H 6.291118 4.956909 4.302633 0.000000 40 H 4.746687 4.297539 4.956343 2.472650 0.000000 41 H 8.220708 8.791881 10.068566 7.339334 5.460467 42 H 11.094422 12.211664 13.880409 11.577268 9.511788 43 H 9.717088 11.121675 13.085189 11.532802 9.240983 44 H 5.986437 6.999458 8.945702 8.243863 6.076859 45 H 4.833860 5.444618 7.240294 6.599974 4.561155 46 H 5.818084 6.899962 8.476691 6.381158 4.040673 47 H 5.393666 7.007454 8.908209 7.554684 5.156249 48 H 6.714582 8.125806 9.937214 8.086501 5.700420 41 42 43 44 45 41 H 0.000000 42 H 4.287770 0.000000 43 H 4.950549 2.518989 0.000000 44 H 4.473138 5.981701 4.536423 0.000000 45 H 4.538875 7.176536 6.086448 1.772203 0.000000 46 H 3.517684 6.437097 6.084119 4.762154 4.409419 47 H 4.911730 6.910608 6.007829 4.909351 4.851835 48 H 3.563082 5.173352 4.576042 4.425176 4.755223 46 47 48 46 H 0.000000 47 H 1.776086 0.000000 48 H 1.774388 1.771345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320313 0.0729739 0.0655371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669359284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244836608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000018 0.000143 -0.000137 Rot= 1.000000 -0.000004 0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3004 2534. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3664 3662. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543452 A.U. after 7 cycles NFock= 7 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 0.000009813 0.000000725 0.000010589 2 9 -0.000004558 0.000006866 0.000004701 3 9 -0.000020062 0.000001193 0.000009385 4 8 -0.000033604 0.000008272 -0.000002667 5 7 0.000023084 -0.000027979 0.000017759 6 7 0.000001160 -0.000017143 0.000042123 7 7 -0.000012271 0.000002425 -0.000014704 8 7 0.000007190 0.000017377 -0.000003966 9 7 0.000075876 -0.000056234 0.000073025 10 6 -0.000021486 -0.000018252 -0.000040854 11 6 0.000019661 0.000034971 -0.000006441 12 6 -0.000006935 0.000001781 0.000025392 13 6 0.000016431 -0.000045238 0.000007096 14 6 0.000015952 0.000030660 -0.000000624 15 6 -0.000022402 0.000015041 -0.000024769 16 6 0.000024777 -0.000002206 0.000003568 17 6 -0.000005406 -0.000001682 0.000015624 18 6 -0.000005781 -0.000014565 -0.000009193 19 6 -0.000077831 0.000063599 -0.000085968 20 6 -0.000004505 0.000010506 0.000000573 21 6 0.000009938 -0.000008009 0.000020680 22 6 -0.000019532 0.000012538 -0.000015379 23 6 -0.000000821 -0.000010886 -0.000025830 24 6 -0.000019246 0.000000128 0.000004453 25 6 0.000014685 -0.000002678 0.000010637 26 6 0.000010340 -0.000021083 -0.000002102 27 6 -0.000011939 0.000004158 -0.000005805 28 6 0.000002545 0.000009480 0.000002011 29 6 -0.000005546 -0.000008909 0.000018843 30 6 0.000016002 0.000006934 0.000008451 31 6 0.000007152 0.000000820 -0.000029642 32 1 -0.000001269 0.000006769 0.000007419 33 1 0.000003850 0.000007569 -0.000008739 34 1 -0.000008550 0.000005939 0.000002927 35 1 0.000006090 -0.000008433 0.000004089 36 1 -0.000008983 0.000002726 0.000003158 37 1 0.000003342 -0.000003402 0.000013912 38 1 -0.000008153 -0.000000097 0.000010967 39 1 0.000007816 -0.000005831 -0.000011844 40 1 0.000010131 -0.000005150 -0.000008276 41 1 -0.000002151 0.000007397 -0.000001818 42 1 -0.000001981 0.000003522 -0.000003573 43 1 -0.000002567 -0.000000612 -0.000000920 44 1 0.000002795 0.000005183 -0.000007548 45 1 -0.000000342 -0.000000815 -0.000007240 46 1 0.000014114 -0.000005310 0.000008557 47 1 0.000005104 0.000005916 -0.000001667 48 1 -0.000001925 -0.000007982 -0.000006370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085968 RMS 0.000019880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000118986 RMS 0.000012462 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= 6.46D-08 DEPred=-4.09D-10 R=-1.58D+02 Trust test=-1.58D+02 RLast= 1.98D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00004 0.00198 0.00294 0.00437 0.00561 Eigenvalues --- 0.00767 0.00811 0.00873 0.01365 0.01433 Eigenvalues --- 0.01573 0.01607 0.01823 0.01883 0.01928 Eigenvalues --- 0.01966 0.02020 0.02051 0.02107 0.02130 Eigenvalues --- 0.02149 0.02192 0.02220 0.02286 0.02307 Eigenvalues --- 0.02347 0.02474 0.02500 0.02560 0.02705 Eigenvalues --- 0.03350 0.03380 0.03608 0.04067 0.04444 Eigenvalues --- 0.04600 0.04754 0.05051 0.05065 0.05226 Eigenvalues --- 0.05553 0.05688 0.05827 0.06368 0.07203 Eigenvalues --- 0.07673 0.07884 0.08330 0.08908 0.11124 Eigenvalues --- 0.11310 0.12196 0.12805 0.13303 0.13764 Eigenvalues --- 0.13942 0.14259 0.14578 0.14675 0.15258 Eigenvalues --- 0.15380 0.15797 0.15833 0.15977 0.16370 Eigenvalues --- 0.16722 0.16971 0.17282 0.18337 0.19293 Eigenvalues --- 0.19355 0.20294 0.20812 0.21355 0.21464 Eigenvalues --- 0.22030 0.22438 0.22708 0.22999 0.23161 Eigenvalues --- 0.24099 0.24537 0.25351 0.25796 0.26690 Eigenvalues --- 0.27162 0.27604 0.28459 0.29636 0.30422 Eigenvalues --- 0.31225 0.31466 0.32607 0.32924 0.34150 Eigenvalues --- 0.34264 0.34411 0.34847 0.34922 0.35161 Eigenvalues --- 0.35287 0.35396 0.35490 0.35597 0.35634 Eigenvalues --- 0.35727 0.36126 0.36291 0.36429 0.36908 Eigenvalues --- 0.36972 0.37165 0.37982 0.38342 0.39357 Eigenvalues --- 0.40102 0.41459 0.41891 0.42880 0.43330 Eigenvalues --- 0.44166 0.44715 0.46037 0.46553 0.46937 Eigenvalues --- 0.47510 0.48360 0.48741 0.49459 0.49950 Eigenvalues --- 0.50666 0.51093 0.51645 0.54220 0.57455 Eigenvalues --- 0.60878 0.62853 1.23343 Eigenvalue 1 is 3.60D-05 Eigenvector: D30 D31 D33 D34 D32 1 -0.26510 -0.26243 -0.24901 -0.24634 -0.23695 D36 D63 D37 D35 D67 1 -0.22514 0.22255 -0.22247 -0.22086 0.21086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-5.75025751D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00322 0.96871 0.05984 -0.03111 -0.00065 Iteration 1 RMS(Cart)= 0.00049086 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27608 0.00001 0.00002 0.00000 0.00002 3.27610 R2 3.24695 -0.00001 -0.00001 0.00000 -0.00001 3.24694 R3 2.56044 0.00001 0.00003 0.00000 0.00003 2.56046 R4 2.54053 -0.00002 -0.00004 0.00000 -0.00004 2.54048 R5 2.65326 -0.00004 -0.00011 0.00000 -0.00011 2.65315 R6 1.84046 0.00000 0.00001 0.00000 0.00001 1.84047 R7 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R8 2.54064 0.00004 0.00008 0.00000 0.00008 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49441 0.00001 0.00002 0.00000 0.00002 2.49443 R11 2.56899 0.00001 0.00000 0.00000 0.00000 2.56899 R12 2.49658 -0.00003 -0.00005 0.00000 -0.00005 2.49653 R13 2.46186 -0.00001 -0.00002 0.00000 -0.00002 2.46184 R14 2.60708 0.00001 0.00002 0.00000 0.00002 2.60710 R15 2.19154 0.00012 0.00009 0.00000 0.00009 2.19163 R16 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 R17 2.04182 0.00001 0.00002 0.00000 0.00002 2.04184 R18 2.93576 0.00000 0.00008 0.00000 0.00008 2.93584 R19 2.06063 0.00000 0.00001 0.00000 0.00001 2.06064 R20 2.06050 -0.00001 -0.00002 0.00000 -0.00002 2.06047 R21 2.95556 -0.00005 -0.00017 0.00000 -0.00017 2.95538 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90162 0.00001 0.00006 0.00000 0.00006 2.90168 R24 2.84669 0.00001 0.00005 0.00000 0.00005 2.84674 R25 2.06398 -0.00001 -0.00004 0.00000 -0.00003 2.06394 R26 2.06350 0.00002 0.00005 0.00000 0.00005 2.06356 R27 2.06435 -0.00001 -0.00002 0.00000 -0.00002 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00001 0.00001 0.00000 0.00001 2.58132 R30 2.04043 0.00001 0.00001 0.00000 0.00002 2.04045 R31 2.78684 -0.00001 -0.00002 0.00000 -0.00002 2.78682 R32 2.71288 -0.00001 -0.00003 0.00000 -0.00003 2.71285 R33 2.64586 0.00002 0.00004 0.00000 0.00004 2.64590 R34 2.64509 0.00001 0.00002 0.00000 0.00003 2.64512 R35 2.61846 -0.00003 -0.00006 0.00000 -0.00006 2.61840 R36 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R37 2.64481 0.00001 0.00003 0.00000 0.00003 2.64485 R38 2.04820 0.00001 0.00003 0.00000 0.00003 2.04823 R39 2.64384 -0.00002 -0.00004 0.00000 -0.00004 2.64379 R40 2.61948 -0.00003 -0.00004 0.00000 -0.00004 2.61944 R41 2.04840 0.00001 0.00003 0.00000 0.00003 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63376 -0.00002 -0.00005 0.00000 -0.00005 2.63372 R44 2.63585 0.00001 0.00003 0.00000 0.00003 2.63588 R45 2.61797 -0.00001 -0.00001 0.00000 -0.00001 2.61795 R46 2.04400 -0.00001 -0.00001 0.00000 -0.00001 2.04399 R47 2.61731 -0.00001 -0.00003 0.00000 -0.00003 2.61728 R48 2.62750 -0.00002 -0.00003 0.00000 -0.00003 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61592 -0.00002 -0.00004 0.00000 -0.00004 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56311 0.00001 0.00004 0.00000 0.00004 1.56315 A2 1.86173 -0.00002 -0.00006 0.00000 -0.00006 1.86167 A3 1.91277 0.00001 0.00003 0.00000 0.00003 1.91280 A4 2.11188 0.00001 0.00007 0.00000 0.00007 2.11195 A5 2.25662 -0.00002 -0.00011 0.00000 -0.00011 2.25651 A6 1.78815 -0.00003 -0.00007 0.00000 -0.00008 1.78807 A7 1.78564 -0.00001 -0.00002 0.00000 -0.00002 1.78562 A8 1.95791 0.00000 0.00001 0.00000 0.00001 1.95793 A9 2.00921 0.00003 0.00007 0.00000 0.00007 2.00928 A10 2.12269 -0.00002 -0.00003 0.00000 -0.00003 2.12265 A11 2.15127 -0.00002 -0.00004 0.00000 -0.00004 2.15123 A12 1.92900 0.00000 -0.00001 0.00000 -0.00001 1.92898 A13 2.14427 0.00001 0.00006 0.00000 0.00006 2.14433 A14 2.20990 -0.00001 -0.00005 0.00000 -0.00005 2.20985 A15 1.95466 -0.00002 -0.00007 0.00000 -0.00007 1.95459 A16 1.90157 0.00000 -0.00004 0.00000 -0.00005 1.90152 A17 1.85939 0.00001 0.00009 0.00000 0.00009 1.85947 A18 1.93097 0.00000 -0.00006 0.00000 -0.00006 1.93091 A19 1.91781 0.00000 0.00003 0.00000 0.00003 1.91785 A20 1.89732 0.00000 0.00006 0.00000 0.00006 1.89739 A21 1.91397 0.00000 0.00004 0.00000 0.00004 1.91400 A22 1.92944 -0.00001 -0.00003 0.00000 -0.00003 1.92941 A23 1.86918 0.00001 0.00006 0.00000 0.00006 1.86924 A24 1.91525 0.00001 0.00001 0.00000 0.00000 1.91526 A25 1.90805 -0.00001 -0.00011 0.00000 -0.00011 1.90794 A26 1.92737 0.00000 0.00004 0.00000 0.00004 1.92740 A27 1.94387 -0.00001 -0.00006 0.00000 -0.00006 1.94382 A28 1.92673 -0.00001 -0.00003 0.00000 -0.00003 1.92671 A29 1.88480 0.00001 0.00009 0.00000 0.00009 1.88489 A30 1.91489 0.00002 0.00005 0.00000 0.00005 1.91494 A31 1.90249 0.00000 -0.00002 0.00000 -0.00002 1.90247 A32 1.88987 0.00000 -0.00004 0.00000 -0.00004 1.88983 A33 1.92253 -0.00001 -0.00011 0.00000 -0.00011 1.92242 A34 1.92575 0.00000 0.00002 0.00000 0.00001 1.92576 A35 1.92854 0.00002 0.00011 0.00000 0.00011 1.92865 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89104 -0.00001 -0.00001 0.00000 -0.00001 1.89102 A39 1.98471 -0.00001 -0.00004 0.00000 -0.00004 1.98467 A40 2.14572 0.00000 -0.00006 0.00000 -0.00006 2.14567 A41 2.15266 0.00001 0.00009 0.00000 0.00009 2.15276 A42 1.92602 -0.00002 -0.00005 0.00000 -0.00005 1.92598 A43 2.11013 0.00000 -0.00005 0.00000 -0.00005 2.11008 A44 2.24681 0.00002 0.00010 0.00000 0.00010 2.24691 A45 1.99291 0.00001 0.00003 0.00000 0.00003 1.99294 A46 2.08179 -0.00002 -0.00006 0.00000 -0.00006 2.08173 A47 2.20844 0.00001 0.00003 0.00000 0.00003 2.20847 A48 2.11342 0.00002 0.00006 0.00000 0.00006 2.11348 A49 2.09050 -0.00002 -0.00007 0.00000 -0.00007 2.09043 A50 2.07927 0.00001 0.00000 0.00000 0.00000 2.07927 A51 2.10641 -0.00001 -0.00002 0.00000 -0.00002 2.10638 A52 2.09996 0.00002 0.00011 0.00000 0.00011 2.10007 A53 2.07667 -0.00001 -0.00009 0.00000 -0.00009 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09958 -0.00001 -0.00004 0.00000 -0.00004 2.09954 A56 2.09543 0.00001 0.00004 0.00000 0.00004 2.09548 A57 2.09191 -0.00001 -0.00003 0.00000 -0.00003 2.09188 A58 2.09324 -0.00001 0.00000 0.00000 -0.00001 2.09324 A59 2.09803 0.00001 0.00004 0.00000 0.00004 2.09807 A60 2.08826 -0.00001 -0.00002 0.00000 -0.00002 2.08823 A61 2.09520 0.00001 0.00005 0.00000 0.00006 2.09526 A62 2.09972 0.00000 -0.00003 0.00000 -0.00003 2.09969 A63 2.10623 0.00000 0.00001 0.00000 0.00001 2.10624 A64 2.08497 0.00001 0.00008 0.00000 0.00008 2.08505 A65 2.09197 -0.00001 -0.00009 0.00000 -0.00009 2.09188 A66 2.09898 0.00001 0.00002 0.00000 0.00002 2.09900 A67 2.13984 0.00000 0.00001 0.00000 0.00001 2.13985 A68 2.04394 -0.00001 -0.00004 0.00000 -0.00004 2.04390 A69 2.09308 0.00000 0.00001 0.00000 0.00001 2.09309 A70 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A71 2.10148 0.00000 -0.00002 0.00000 -0.00002 2.10146 A72 2.06930 0.00000 -0.00002 0.00000 -0.00002 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13793 0.00001 0.00001 0.00000 0.00001 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10201 0.00000 0.00001 0.00000 0.00001 2.10202 A77 2.11891 0.00000 -0.00001 0.00000 -0.00001 2.11890 A78 2.08154 0.00000 -0.00002 0.00000 -0.00002 2.08152 A79 2.11851 0.00000 0.00001 0.00000 0.00001 2.11852 A80 2.08313 0.00000 0.00001 0.00000 0.00001 2.08314 A81 2.08395 0.00000 -0.00001 0.00000 -0.00001 2.08395 A82 2.05157 -0.00001 -0.00002 0.00000 -0.00003 2.05154 A83 2.14762 0.00001 0.00003 0.00000 0.00003 2.14765 A84 3.14128 -0.00001 -0.00009 0.00000 -0.00009 3.14119 A85 3.14207 0.00001 0.00018 0.00000 0.00018 3.14225 D1 0.00021 0.00000 -0.00009 0.00000 -0.00008 0.00013 D2 3.12800 0.00000 -0.00012 0.00000 -0.00012 3.12788 D3 0.00812 0.00000 0.00001 0.00000 0.00001 0.00813 D4 -3.11270 0.00000 -0.00001 0.00000 -0.00001 -3.11271 D5 1.25661 0.00000 -0.00029 0.00000 -0.00029 1.25632 D6 -0.85741 0.00000 -0.00030 0.00000 -0.00030 -0.85771 D7 -2.95794 0.00000 -0.00037 0.00001 -0.00036 -2.95831 D8 0.00542 -0.00001 -0.00011 0.00000 -0.00011 0.00531 D9 3.08633 -0.00001 -0.00017 0.00001 -0.00016 3.08617 D10 -0.00656 0.00001 0.00010 0.00000 0.00010 -0.00646 D11 -3.14111 0.00000 -0.00001 0.00000 -0.00001 -3.14112 D12 -3.08092 0.00000 0.00015 0.00000 0.00014 -3.08078 D13 0.06771 0.00000 0.00004 -0.00001 0.00003 0.06774 D14 -1.58723 -0.00001 -0.00007 0.00000 -0.00006 -1.58729 D15 2.55404 0.00000 0.00008 0.00001 0.00009 2.55413 D16 0.51008 0.00000 -0.00001 0.00001 -0.00001 0.51007 D17 1.48046 0.00000 -0.00012 0.00001 -0.00011 1.48035 D18 -0.66145 0.00000 0.00003 0.00001 0.00004 -0.66141 D19 -2.70542 0.00000 -0.00007 0.00001 -0.00006 -2.70547 D20 -0.00274 0.00001 0.00010 0.00000 0.00010 -0.00264 D21 3.13228 -0.00001 -0.00026 0.00000 -0.00026 3.13202 D22 -0.00100 0.00000 -0.00004 0.00000 -0.00004 -0.00105 D23 -3.13590 0.00001 0.00032 0.00000 0.00032 -3.13558 D24 0.00448 0.00000 -0.00003 0.00000 -0.00004 0.00445 D25 3.13871 0.00000 0.00008 0.00000 0.00008 3.13879 D26 -0.00850 0.00001 0.00014 0.00000 0.00014 -0.00836 D27 -3.13622 0.00001 0.00018 0.00000 0.00017 -3.13605 D28 0.01517 0.00000 -0.00014 0.00000 -0.00014 0.01504 D29 -3.13651 0.00000 -0.00010 0.00000 -0.00010 -3.13661 D30 0.94802 0.00001 0.00000 0.00001 0.00001 0.94803 D31 3.07058 0.00000 -0.00001 0.00001 0.00000 3.07058 D32 -1.09638 0.00000 -0.00002 0.00001 -0.00002 -1.09640 D33 3.07316 0.00000 -0.00015 0.00001 -0.00014 3.07302 D34 -1.08747 -0.00001 -0.00016 0.00001 -0.00015 -1.08762 D35 1.02875 -0.00001 -0.00017 0.00000 -0.00017 1.02859 D36 -1.11486 0.00001 -0.00008 0.00001 -0.00008 -1.11493 D37 1.00770 0.00000 -0.00009 0.00001 -0.00008 1.00761 D38 3.12392 0.00000 -0.00011 0.00000 -0.00010 3.12382 D39 -1.04009 -0.00001 -0.00013 0.00000 -0.00013 -1.04022 D40 1.09167 0.00000 -0.00013 0.00000 -0.00012 1.09155 D41 -3.12847 0.00000 -0.00014 0.00000 -0.00013 -3.12861 D42 3.12984 -0.00001 -0.00016 0.00000 -0.00016 3.12968 D43 -1.02159 0.00000 -0.00016 0.00000 -0.00015 -1.02174 D44 1.04146 0.00000 -0.00017 0.00000 -0.00016 1.04129 D45 1.02528 0.00000 -0.00005 0.00000 -0.00005 1.02523 D46 -3.12615 0.00001 -0.00005 0.00000 -0.00004 -3.12620 D47 -1.06311 0.00000 -0.00006 0.00000 -0.00005 -1.06316 D48 -0.02932 -0.00001 -0.00040 0.00001 -0.00039 -0.02972 D49 -3.13882 0.00000 -0.00005 0.00000 -0.00004 -3.13886 D50 2.04315 0.00000 -0.00038 0.00001 -0.00038 2.04277 D51 -1.06635 0.00000 -0.00003 0.00001 -0.00003 -1.06638 D52 -2.13117 0.00000 -0.00042 0.00001 -0.00042 -2.13159 D53 1.04252 0.00001 -0.00007 0.00000 -0.00007 1.04245 D54 1.00614 0.00000 0.00001 0.00002 0.00003 1.00616 D55 3.10294 -0.00001 -0.00006 0.00002 -0.00004 3.10290 D56 -1.08934 0.00000 0.00001 0.00001 0.00002 -1.08932 D57 -1.13245 0.00001 0.00005 0.00002 0.00006 -1.13239 D58 0.96436 0.00000 -0.00002 0.00002 0.00000 0.96435 D59 3.05526 0.00001 0.00005 0.00001 0.00006 3.05532 D60 3.08401 0.00000 0.00008 0.00001 0.00009 3.08410 D61 -1.10237 0.00000 0.00001 0.00001 0.00002 -1.10235 D62 0.98853 0.00000 0.00008 0.00001 0.00009 0.98862 D63 2.36862 0.00000 0.00041 0.00000 0.00041 2.36903 D64 -0.78811 0.00001 0.00038 0.00000 0.00037 -0.78773 D65 -1.76584 0.00000 0.00036 0.00000 0.00035 -1.76548 D66 1.36062 0.00000 0.00032 0.00000 0.00032 1.36094 D67 0.30868 0.00000 0.00034 0.00000 0.00034 0.30902 D68 -2.84804 0.00000 0.00031 0.00000 0.00030 -2.84774 D69 -0.01471 0.00000 0.00007 0.00000 0.00007 -0.01464 D70 3.13784 0.00000 0.00003 0.00000 0.00003 3.13787 D71 3.10403 0.00000 0.00009 0.00000 0.00009 3.10412 D72 -0.02661 0.00000 0.00005 0.00000 0.00005 -0.02656 D73 2.83178 0.00000 0.00043 -0.00001 0.00042 2.83220 D74 -0.30768 0.00000 0.00030 0.00000 0.00029 -0.30739 D75 -0.32127 0.00000 0.00047 -0.00001 0.00046 -0.32081 D76 2.82245 0.00000 0.00034 0.00000 0.00033 2.82279 D77 3.13219 0.00000 -0.00010 0.00000 -0.00010 3.13208 D78 -0.02828 0.00000 -0.00007 0.00000 -0.00007 -0.02835 D79 -0.01152 0.00000 0.00003 0.00000 0.00003 -0.01150 D80 3.11119 0.00000 0.00006 0.00000 0.00006 3.11125 D81 -3.13588 0.00000 0.00016 0.00000 0.00016 -3.13572 D82 -0.00044 0.00000 0.00008 0.00000 0.00009 -0.00035 D83 0.00780 0.00000 0.00003 0.00000 0.00003 0.00784 D84 -3.13994 0.00000 -0.00004 0.00000 -0.00004 -3.13998 D85 0.00733 0.00000 -0.00005 0.00000 -0.00005 0.00728 D86 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D87 -3.11564 0.00000 -0.00008 0.00000 -0.00008 -3.11572 D88 0.01616 0.00000 -0.00002 0.00000 -0.00002 0.01614 D89 3.13842 0.00000 -0.00005 0.00000 -0.00005 3.13837 D90 0.00068 0.00000 0.00002 0.00000 0.00002 0.00069 D91 0.00661 0.00000 -0.00011 0.00000 -0.00011 0.00650 D92 -3.13114 0.00000 -0.00004 0.00000 -0.00004 -3.13118 D93 3.14110 0.00000 0.00011 0.00000 0.00011 3.14121 D94 0.00253 0.00000 0.00008 0.00000 0.00007 0.00260 D95 -0.00434 0.00000 0.00004 0.00000 0.00004 -0.00430 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 0.00004 0.00000 -0.00006 0.00000 -0.00007 -0.00003 D98 -3.13538 0.00000 0.00001 0.00000 0.00001 -3.13537 D99 3.13860 0.00000 -0.00003 0.00000 -0.00003 3.13857 D100 0.00319 0.00000 0.00004 0.00000 0.00004 0.00323 D101 -3.10961 0.00000 0.00031 0.00000 0.00031 -3.10930 D102 0.02653 0.00000 0.00016 0.00000 0.00015 0.02669 D103 0.00161 0.00000 -0.00002 0.00000 -0.00002 0.00159 D104 3.13775 0.00000 -0.00018 0.00000 -0.00018 3.13757 D105 -0.02247 0.00000 -0.00023 0.00000 -0.00023 -0.02269 D106 3.10857 -0.00001 -0.00038 0.00000 -0.00038 3.10819 D107 -3.13291 0.00000 0.00011 0.00000 0.00011 -3.13281 D108 -0.00188 0.00000 -0.00005 0.00000 -0.00005 -0.00192 D109 3.13936 0.00000 0.00008 0.00000 0.00008 3.13944 D110 -0.00024 0.00000 0.00002 0.00000 0.00002 -0.00022 D111 0.00326 0.00000 0.00024 0.00000 0.00024 0.00350 D112 -3.13634 0.00000 0.00018 0.00000 0.00018 -3.13616 D113 -3.14056 0.00000 -0.00002 0.00000 -0.00002 -3.14057 D114 0.00036 0.00000 -0.00006 0.00000 -0.00006 0.00031 D115 -0.00096 0.00000 0.00004 0.00000 0.00004 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00072 0.00000 -0.00010 0.00000 -0.00010 0.00062 D118 3.14113 0.00000 0.00005 0.00000 0.00005 3.14119 D119 -3.14019 0.00000 -0.00006 0.00000 -0.00006 -3.14025 D120 0.00022 0.00000 0.00009 0.00000 0.00009 0.00031 D121 3.13193 0.00000 -0.00005 0.00000 -0.00005 3.13189 D122 0.00072 0.00000 0.00011 0.00000 0.00010 0.00082 D123 -0.00850 0.00000 -0.00019 0.00000 -0.00019 -0.00870 D124 -3.13972 0.00000 -0.00004 0.00000 -0.00004 -3.13976 Item Value Threshold Converged? Maximum Force 0.000119 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002520 0.000006 NO RMS Displacement 0.000491 0.000004 NO Predicted change in Energy=-6.462888D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992565 7.929267 6.676435 2 9 0 -2.010210 10.812054 2.836341 3 9 0 2.406620 9.472998 -0.004667 4 8 0 1.072768 8.393414 4.466316 5 7 0 1.119676 11.166064 5.085616 6 7 0 2.149010 10.902447 5.922045 7 7 0 2.709408 12.540086 4.466598 8 7 0 -0.511088 7.358967 6.486019 9 7 0 3.787743 4.282251 11.980703 10 6 0 3.073315 11.750929 5.512019 11 6 0 1.474207 12.137633 4.226538 12 6 0 -0.104100 10.395687 5.143558 13 6 0 -0.064836 9.168876 4.191194 14 6 0 -1.365199 8.318844 4.371060 15 6 0 -1.373246 7.103138 3.433104 16 6 0 -1.498673 7.859555 5.799546 17 6 0 -2.208914 7.238189 8.040452 18 6 0 -0.890674 7.009090 7.765410 19 6 0 2.996798 4.745308 11.270046 20 6 0 0.109858 6.431287 8.681860 21 6 0 -0.108033 6.401653 10.064632 22 6 0 0.832829 5.846581 10.917015 23 6 0 2.017080 5.317931 10.390765 24 6 0 2.250643 5.350185 9.011741 25 6 0 1.300409 5.904081 8.168143 26 6 0 0.060053 9.652959 2.749175 27 6 0 1.185046 9.327083 1.993793 28 6 0 1.309010 9.802143 0.698350 29 6 0 0.347649 10.602817 0.104263 30 6 0 -0.780350 10.934222 0.846547 31 6 0 -0.902599 10.458338 2.140680 32 1 0 4.042164 11.806867 5.987707 33 1 0 0.810131 12.515921 3.462753 34 1 0 0.910088 7.951519 5.318850 35 1 0 -2.220225 8.956009 4.134771 36 1 0 -2.757170 7.025089 8.945925 37 1 0 -1.010808 6.830000 10.485976 38 1 0 0.658645 5.829054 11.986663 39 1 0 3.169294 4.941100 8.607084 40 1 0 1.475244 5.925606 7.098988 41 1 0 1.959313 8.707854 2.426222 42 1 0 0.479454 10.957086 -0.910804 43 1 0 -1.564423 11.557476 0.433568 44 1 0 -0.944011 11.046224 4.897748 45 1 0 -0.211450 10.060712 6.175615 46 1 0 -0.493075 6.482660 3.614051 47 1 0 -2.269025 6.500639 3.600156 48 1 0 -1.365149 7.425118 2.389389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901204 0.000000 3 F 8.727625 5.419667 0.000000 4 O 4.650482 4.243982 4.788983 0.000000 5 N 5.469742 3.870497 5.516673 2.841358 0.000000 6 N 5.987044 5.179658 6.102099 3.093976 1.352271 7 N 7.658690 5.283808 5.430554 4.457968 2.190518 8 N 2.553278 5.243217 7.423689 2.767287 4.372014 9 N 9.349255 12.644127 13.133943 8.985475 10.101865 10 C 7.263323 5.820908 6.005604 4.045811 2.083409 11 C 6.607903 3.978815 5.086529 3.773303 1.344490 12 C 4.095872 3.021567 5.801663 2.419250 1.447226 13 C 4.035424 2.884465 4.879123 1.403986 2.488337 14 C 2.848656 2.997915 5.891153 2.440966 3.846017 15 C 3.718048 3.810237 5.632220 2.952173 5.045079 16 C 1.733640 4.214203 7.179374 2.945304 4.277668 17 C 1.718209 6.316231 9.540518 4.987828 5.936225 18 C 2.539791 6.325473 8.793014 4.081112 5.338841 19 C 8.192151 11.532689 12.240038 7.956213 9.110262 20 C 3.986314 7.606306 9.485931 4.748468 6.030821 21 C 4.704679 8.678600 10.823467 6.058263 6.999820 22 C 6.078959 9.901317 11.615114 6.939413 7.898379 23 C 6.761055 10.172206 11.201845 6.741619 7.946735 24 C 6.292579 9.280218 9.915520 5.595491 7.107601 25 C 4.975559 7.967214 8.986418 4.466780 6.101073 26 C 5.264310 2.374255 3.622487 2.358096 2.978463 27 C 6.429110 3.622801 2.346781 2.645319 3.597985 28 C 7.599257 4.075309 1.344366 4.029627 4.598286 29 C 7.842088 3.614904 2.351110 4.943153 5.072194 30 C 6.921795 2.342383 3.607842 4.795047 4.651189 31 C 5.597966 1.354939 4.065014 3.684368 3.641857 32 H 8.062105 6.895795 6.635548 4.773218 3.124954 33 H 6.769464 3.354084 4.881718 4.251021 2.133452 34 H 4.132097 4.782641 5.735360 0.973936 3.229803 35 H 2.847940 2.274847 6.229761 3.357117 4.116235 36 H 2.454289 7.226761 10.619326 6.050424 6.861457 37 H 4.432647 8.681733 11.345390 6.559106 7.245985 38 H 6.777961 10.755532 12.654080 7.956322 8.736170 39 H 7.115128 9.726090 9.761251 5.784449 7.439882 40 H 4.914726 7.361788 7.994585 3.630845 5.625166 41 H 6.572031 4.511426 2.587422 2.246512 3.717548 42 H 8.876305 4.501172 2.595683 5.986472 6.034120 43 H 7.360494 2.554936 4.506249 5.764470 5.385085 44 H 4.132277 2.332598 6.142918 3.360198 2.075683 45 H 3.539559 3.866627 6.737625 2.711235 2.044944 46 H 4.209313 4.652975 5.517742 2.613274 5.167275 47 H 3.468138 4.386194 6.609942 3.937056 5.954500 48 H 4.613178 3.476666 4.914424 3.345843 5.238194 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466591 6.426014 0.000000 9 N 9.122487 11.216792 7.624807 0.000000 10 C 1.319993 1.359450 5.752039 9.906333 0.000000 11 C 2.203585 1.321106 5.646441 11.277701 2.087857 12 C 2.437079 3.601743 3.345073 9.963288 3.473962 13 C 3.301853 4.374624 2.956540 9.969851 4.273122 14 C 4.629278 5.867745 2.474655 10.037607 5.725504 15 C 5.747684 6.877251 3.182618 10.375677 6.759864 16 C 4.751819 6.433667 1.302750 8.885381 6.010702 17 C 6.075026 8.066749 2.305095 7.760350 7.393222 18 C 5.272181 7.377985 1.379616 6.862356 6.578451 19 C 8.199404 10.350269 6.482545 1.159762 9.068597 20 C 5.636132 7.864065 2.463307 5.387724 6.865024 21 C 6.520155 8.772476 3.726308 4.831177 7.711162 22 C 7.227990 9.483272 4.871052 3.508572 8.312345 23 C 7.153578 9.366675 5.079813 2.595339 8.142558 24 C 6.354853 8.518419 4.247544 3.509686 7.341278 25 C 5.545155 7.728084 2.868406 4.832471 6.662118 26 C 3.999008 4.278332 4.421833 11.311997 4.595055 27 C 4.340756 4.331493 5.189455 11.487503 4.671028 28 C 5.404004 4.863860 6.540564 12.802531 5.484701 29 C 6.097645 5.325493 7.210187 13.886455 6.163704 30 C 5.860277 5.278445 6.682709 13.750841 6.106094 31 C 4.879372 4.773905 5.351761 12.528743 5.370718 32 H 2.099124 2.151191 6.384688 9.622919 1.080776 33 H 3.231720 2.148381 6.122085 12.215358 3.147492 34 H 3.256801 5.001884 1.932133 8.131710 4.376344 35 H 5.106191 6.103851 3.316634 10.931530 6.142472 36 H 6.946104 8.964544 3.347760 7.718091 8.253474 37 H 6.884675 9.092745 4.065610 5.634831 8.101596 38 H 8.046122 10.285668 5.828035 3.490543 9.100563 39 H 6.617255 8.666009 4.887760 3.492545 7.480802 40 H 5.158304 7.225233 2.525029 5.646185 6.245534 41 H 4.131949 4.405880 4.940073 10.687246 4.474757 42 H 7.034076 6.032829 8.284964 14.889229 6.972156 43 H 6.658981 5.957892 7.441045 14.659840 6.880167 44 H 3.261386 3.970515 4.038055 10.876998 4.124664 45 H 2.518846 4.195170 2.735975 9.114999 3.753248 46 H 5.642868 6.904719 3.002738 9.652360 6.638981 47 H 6.654781 7.874671 3.486441 10.575408 7.730547 48 H 6.076248 6.861466 4.185233 11.332397 6.939988 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344162 1.553578 0.000000 14 C 4.760909 2.549588 1.563920 0.000000 15 C 5.838122 3.921386 2.560061 1.535503 0.000000 16 C 5.441903 2.967679 2.521310 1.506431 2.487559 17 C 7.219132 4.774101 4.810552 3.917156 4.684468 18 C 6.664700 4.354520 4.256959 3.669092 4.360114 19 C 10.323553 8.892481 8.891103 8.910285 9.277625 20 C 7.367070 5.318066 5.262223 4.931699 5.495491 21 C 8.335963 6.337925 6.492816 6.137821 6.787489 22 C 9.206040 7.409792 7.555138 7.334367 7.902824 23 C 9.208731 7.603697 7.589390 7.528754 7.942942 24 C 8.340891 6.779731 6.571264 6.589626 6.879434 25 C 7.377237 5.594219 5.323430 5.230142 5.568372 26 C 3.218079 2.512302 1.526222 2.538054 3.003947 27 C 3.601105 3.567188 2.532944 3.629283 3.682718 28 C 4.234373 4.702026 3.806368 4.779159 4.685937 29 C 4.540699 5.063741 4.350786 5.133803 5.127418 30 C 4.237401 4.383108 3.849035 4.427691 4.660366 31 C 3.580509 3.107861 2.563039 3.125064 3.626187 32 H 3.131378 4.460440 5.201338 6.634714 7.614312 33 H 1.080493 2.855926 3.535379 4.813786 5.836629 34 H 4.362904 2.652031 1.924590 2.492020 3.080488 35 H 4.876472 2.751056 2.166609 1.092191 2.154725 36 H 8.143418 5.732165 5.869578 4.953865 5.684412 37 H 8.574779 6.486732 6.781555 6.303527 7.067459 38 H 10.034084 8.262203 8.511590 8.263922 8.883426 39 H 8.593752 7.243179 6.916196 7.065031 7.216588 40 H 6.843994 5.128320 4.620164 4.608394 4.789488 41 H 3.903825 3.806622 2.724857 3.871188 3.833389 42 H 5.364280 6.108273 5.433630 6.185560 6.095486 43 H 4.894535 5.066191 4.698289 5.102183 5.373536 44 H 2.736691 1.090445 2.190114 2.809519 4.228162 45 H 3.309673 1.090355 2.180549 2.760735 4.197426 46 H 6.018642 4.219298 2.780690 2.169155 1.091988 47 H 6.795575 4.715972 3.511020 2.171881 1.092396 48 H 5.800419 4.242638 2.824537 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735255 6.613937 5.702598 0.000000 20 C 3.596533 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034929 2.503583 3.719742 1.400147 22 C 5.972977 4.411733 3.775514 2.453609 2.420844 23 C 6.316618 5.202921 4.267030 1.435576 2.792386 24 C 5.538276 4.939191 3.764728 2.454092 2.420860 25 C 4.155597 3.756526 2.486781 3.720524 1.399737 26 C 3.866612 6.243152 5.749481 10.262298 6.751178 27 C 4.882596 7.241860 6.556925 10.503522 7.366946 28 C 6.138316 8.535579 7.910947 11.839804 8.748546 29 C 6.585639 8.991098 8.552280 12.884220 9.541141 30 C 5.873821 8.213022 7.955470 12.697198 9.080805 31 C 4.527282 6.847126 6.598109 11.453791 7.747854 32 H 6.805700 8.010153 7.107164 8.880401 7.184591 33 H 5.698502 7.610809 7.192411 11.230217 8.046877 34 H 2.457977 4.200491 3.180655 7.074665 3.776414 35 H 2.119983 4.266777 4.328942 9.790786 5.699081 36 H 3.489964 1.079758 2.208547 6.611134 2.939758 37 H 4.822927 2.753664 2.729100 4.584933 2.160949 38 H 6.859837 5.077512 4.648855 2.674884 3.403759 39 H 6.179770 5.875611 4.633393 2.675716 3.403880 40 H 3.777948 4.022717 2.686191 4.594121 2.150692 41 H 4.904752 7.145181 6.286107 9.746352 6.909142 42 H 7.650914 10.058952 9.630192 13.903105 10.613136 43 H 6.517105 8.771334 8.654343 13.588216 9.854711 44 H 3.357938 5.096832 4.952250 9.789673 6.060345 45 H 2.577491 3.928628 3.507305 8.031165 4.422355 46 H 2.771905 4.807074 4.203450 8.591383 5.103808 47 H 2.697668 4.501536 4.416754 9.467697 5.611382 48 H 3.440311 5.716765 5.412930 10.250563 6.539001 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414116 2.788948 2.407746 1.386147 0.000000 26 C 8.007194 9.044297 9.000907 7.907735 6.705056 27 C 8.681511 9.584458 9.342094 8.136510 7.060655 28 C 10.064719 10.967877 10.702917 9.477292 8.425721 29 C 10.819722 11.822554 11.684569 10.514499 9.381473 30 C 10.294139 11.397402 11.421928 10.345955 9.123467 31 C 8.937396 10.064992 10.149493 9.124014 7.869232 32 H 7.941146 8.373943 8.099023 7.351399 6.863994 33 H 9.045004 10.002331 10.063058 9.176825 8.130037 34 H 5.095203 5.981319 5.821128 4.711843 3.530272 35 H 6.793331 8.061546 8.386169 7.534949 6.162566 36 H 2.942466 4.261710 5.272136 5.280893 4.280835 37 H 1.084442 2.133519 3.385783 3.873020 3.401676 38 H 2.147060 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147727 40 H 3.395354 3.872501 3.390966 2.142656 1.083569 41 H 8.242438 9.030471 8.656146 7.397829 6.423780 42 H 11.897786 12.889509 12.723593 11.533922 10.422769 43 H 11.020933 12.176362 12.284334 11.254787 9.999589 44 H 6.997684 8.150155 8.470811 7.718524 6.494192 45 H 5.340773 6.428864 6.725162 6.024498 4.851130 46 H 6.462570 7.449557 7.319926 6.159995 4.928599 47 H 6.816827 7.974065 8.116765 7.143962 5.827799 48 H 7.844564 8.946692 8.938777 7.825270 6.543145 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384266 32 H 5.566383 5.501255 6.282225 7.050822 7.102794 33 H 3.044399 3.530878 3.905816 3.892726 3.446149 34 H 3.196981 3.608848 4.993293 5.876873 5.635211 35 H 2.757768 4.039474 4.998042 5.054794 4.098656 36 H 7.296722 8.316994 9.605641 10.030704 9.208098 37 H 8.305055 9.119999 10.488700 11.129220 10.479330 38 H 10.015575 10.600507 11.984757 12.809253 12.338380 39 H 8.135360 8.179834 9.467759 10.597862 10.570862 40 H 5.900577 6.141439 7.484875 8.489638 8.322678 41 H 2.145859 1.081632 2.146137 3.402916 3.867537 42 H 3.907952 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868919 3.377561 2.162368 1.083405 44 H 2.750581 3.990149 4.925320 4.984224 4.056052 45 H 3.461281 4.469457 5.690262 6.121093 5.430068 46 H 3.332380 3.678596 4.771560 5.477328 5.249572 47 H 4.010723 4.743395 5.667692 5.991337 5.427262 48 H 2.669068 3.205848 3.957396 4.272382 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408497 0.000000 33 H 2.985795 4.162233 0.000000 34 H 4.435171 5.012084 4.928373 0.000000 35 H 2.823035 7.125888 4.723097 3.494267 0.000000 36 H 7.844615 8.823117 8.540494 5.240489 5.211906 37 H 9.100578 8.398581 9.217982 5.625552 6.805911 38 H 10.991412 9.119754 10.834859 7.001986 8.928491 39 H 9.425211 7.400121 9.455564 4.997910 8.072669 40 H 7.126333 6.512547 7.556245 2.755470 5.623737 41 H 3.366937 5.160071 4.110523 3.168630 4.522085 42 H 3.386794 7.810537 4.654816 6.930186 6.062211 43 H 2.135497 7.895852 3.966495 6.556837 4.571281 44 H 2.819353 5.160285 2.701155 3.632108 2.565122 45 H 4.112967 4.601913 3.798855 2.537831 3.069298 46 H 4.259641 7.385785 6.174259 2.651933 3.061315 47 H 4.434024 8.584146 6.758972 3.894319 2.513371 48 H 3.078349 7.834964 5.639170 3.746404 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726984 2.457850 0.000000 39 H 6.291327 4.956957 4.302717 0.000000 40 H 4.746933 4.297682 4.956361 2.472530 0.000000 41 H 8.220914 8.792474 10.068826 7.338633 5.459851 42 H 11.094658 12.212302 13.880687 11.576593 9.511265 43 H 9.717273 11.122339 13.085520 11.532166 9.240420 44 H 5.987053 7.000665 8.946512 8.243239 6.076100 45 H 4.834285 5.445704 7.241013 6.599386 4.560335 46 H 5.818010 6.900148 8.476691 6.381201 4.040962 47 H 5.393568 7.007575 8.908186 7.554918 5.156747 48 H 6.714604 8.126159 9.937345 8.086485 5.700588 41 42 43 44 45 41 H 0.000000 42 H 4.287746 0.000000 43 H 4.950528 2.518976 0.000000 44 H 4.472774 5.981093 4.535988 0.000000 45 H 4.538764 7.176222 6.086209 1.772237 0.000000 46 H 3.518043 6.437439 6.084161 4.762072 4.409464 47 H 4.912103 6.911065 6.007940 4.909353 4.851878 48 H 3.563540 5.173841 4.576170 4.425114 4.755301 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729778 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5050078469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4625534205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000024 -0.000138 0.000130 Rot= 1.000000 0.000004 -0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2927 902. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000001746 0.000001016 2 9 0.000000537 0.000001707 0.000001254 3 9 -0.000001236 -0.000000245 -0.000000567 4 8 -0.000000184 -0.000000545 -0.000000064 5 7 0.000000832 -0.000000596 0.000000316 6 7 0.000001699 -0.000000667 -0.000000524 7 7 0.000002288 -0.000001221 0.000000485 8 7 -0.000000410 0.000000556 -0.000000012 9 7 -0.000000366 -0.000002868 -0.000002115 10 6 0.000002029 -0.000001354 -0.000000423 11 6 0.000001559 -0.000000585 0.000000299 12 6 0.000000816 0.000000383 0.000000244 13 6 -0.000000402 0.000000528 0.000000041 14 6 -0.000000568 0.000001140 0.000000535 15 6 -0.000001708 0.000001319 0.000000386 16 6 -0.000000054 0.000000658 0.000000331 17 6 0.000000219 0.000000959 0.000000702 18 6 0.000000084 0.000000109 0.000000166 19 6 0.000000072 -0.000002512 -0.000001217 20 6 -0.000000126 -0.000000484 -0.000000274 21 6 0.000000299 -0.000000430 -0.000000616 22 6 0.000000440 -0.000001311 -0.000000395 23 6 0.000000048 -0.000001969 -0.000000981 24 6 -0.000000374 -0.000001535 -0.000001323 25 6 -0.000000733 -0.000000868 -0.000000869 26 6 -0.000000016 0.000000739 0.000000440 27 6 -0.000000478 0.000000287 -0.000000296 28 6 -0.000001108 0.000000392 -0.000000143 29 6 -0.000000435 0.000000924 0.000000309 30 6 -0.000000262 0.000001422 0.000000700 31 6 -0.000000668 0.000001268 0.000000877 32 1 0.000001852 -0.000002116 -0.000000760 33 1 0.000001298 0.000000190 0.000000300 34 1 -0.000000431 -0.000000145 -0.000000364 35 1 -0.000000224 0.000001601 0.000000994 36 1 0.000000355 0.000001042 0.000000702 37 1 0.000000802 -0.000000225 0.000000152 38 1 0.000000755 -0.000001374 -0.000000597 39 1 -0.000000887 -0.000002140 -0.000001551 40 1 -0.000000874 -0.000000930 -0.000000704 41 1 -0.000000880 -0.000000468 -0.000000352 42 1 -0.000000825 0.000001037 0.000000441 43 1 -0.000000039 0.000001918 0.000001220 44 1 0.000001142 0.000000753 0.000000831 45 1 0.000001027 0.000000104 0.000000586 46 1 -0.000001617 0.000000710 -0.000000094 47 1 -0.000001595 0.000001672 0.000000516 48 1 -0.000001583 0.000001423 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 RMS 0.000000990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000533 RMS 0.000000115 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= -6.46D-08 DEPred=-6.46D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.94D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00221 0.00336 0.00419 0.00636 Eigenvalues --- 0.00780 0.00835 0.00987 0.01383 0.01423 Eigenvalues --- 0.01565 0.01639 0.01793 0.01879 0.01953 Eigenvalues --- 0.01993 0.02056 0.02079 0.02135 0.02167 Eigenvalues --- 0.02186 0.02197 0.02213 0.02292 0.02340 Eigenvalues --- 0.02400 0.02422 0.02527 0.02592 0.02882 Eigenvalues --- 0.03347 0.03432 0.03738 0.04302 0.04545 Eigenvalues --- 0.04702 0.04739 0.04959 0.05118 0.05280 Eigenvalues --- 0.05560 0.05681 0.06103 0.06485 0.07056 Eigenvalues --- 0.07710 0.07904 0.08278 0.08568 0.10929 Eigenvalues --- 0.11586 0.12120 0.13083 0.13566 0.13755 Eigenvalues --- 0.14017 0.14279 0.14617 0.15022 0.15436 Eigenvalues --- 0.15638 0.15838 0.15888 0.15976 0.16817 Eigenvalues --- 0.17169 0.17470 0.18212 0.18877 0.19617 Eigenvalues --- 0.20049 0.20659 0.21088 0.21649 0.21934 Eigenvalues --- 0.21983 0.22438 0.22518 0.22955 0.23249 Eigenvalues --- 0.24132 0.24698 0.25281 0.25860 0.26777 Eigenvalues --- 0.27149 0.27495 0.28366 0.29196 0.30610 Eigenvalues --- 0.31181 0.31936 0.32949 0.33556 0.34280 Eigenvalues --- 0.34321 0.34693 0.34987 0.35080 0.35236 Eigenvalues --- 0.35336 0.35446 0.35480 0.35603 0.35651 Eigenvalues --- 0.35942 0.36027 0.36175 0.36436 0.36960 Eigenvalues --- 0.37285 0.37669 0.37964 0.38893 0.39025 Eigenvalues --- 0.40042 0.41434 0.42103 0.43255 0.44069 Eigenvalues --- 0.44890 0.45479 0.46156 0.46817 0.47150 Eigenvalues --- 0.47524 0.48204 0.48795 0.49992 0.50556 Eigenvalues --- 0.50723 0.51741 0.52199 0.53580 0.57573 Eigenvalues --- 0.61761 0.64405 1.25751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-6.71010513D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52739 0.00102 0.43016 0.01653 0.02491 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.121029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992569 7.929255 6.676430 2 9 0 -2.010214 10.812054 2.836346 3 9 0 2.406613 9.473008 -0.004673 4 8 0 1.072763 8.393409 4.466309 5 7 0 1.119684 11.166052 5.085617 6 7 0 2.149016 10.902424 5.922045 7 7 0 2.709430 12.540061 4.466602 8 7 0 -0.511088 7.358969 6.486017 9 7 0 3.787746 4.282279 11.980716 10 6 0 3.073329 11.750898 5.512021 11 6 0 1.474224 12.137620 4.226541 12 6 0 -0.104098 10.395685 5.143556 13 6 0 -0.064840 9.168874 4.191191 14 6 0 -1.365203 8.318843 4.371058 15 6 0 -1.373253 7.103138 3.433100 16 6 0 -1.498675 7.859552 5.799543 17 6 0 -2.208917 7.238179 8.040447 18 6 0 -0.890675 7.009087 7.765407 19 6 0 2.996802 4.745330 11.270055 20 6 0 0.109858 6.431289 8.681859 21 6 0 -0.108042 6.401641 10.064629 22 6 0 0.832821 5.846575 10.917015 23 6 0 2.017083 5.317945 10.390770 24 6 0 2.250655 5.350213 9.011748 25 6 0 1.300419 5.904103 8.168147 26 6 0 0.060049 9.652961 2.749173 27 6 0 1.185042 9.327087 1.993790 28 6 0 1.309003 9.802151 0.698348 29 6 0 0.347642 10.602828 0.104265 30 6 0 -0.780357 10.934230 0.846550 31 6 0 -0.902605 10.458340 2.140682 32 1 0 4.042179 11.806825 5.987709 33 1 0 0.810152 12.515916 3.462757 34 1 0 0.910085 7.951519 5.318847 35 1 0 -2.220229 8.956009 4.134772 36 1 0 -2.757174 7.025075 8.945918 37 1 0 -1.010826 6.829972 10.485971 38 1 0 0.658629 5.829038 11.986662 39 1 0 3.169314 4.941143 8.607094 40 1 0 1.475263 5.925637 7.098994 41 1 0 1.959308 8.707856 2.426217 42 1 0 0.479447 10.957101 -0.910801 43 1 0 -1.564430 11.557486 0.433575 44 1 0 -0.944005 11.046226 4.897745 45 1 0 -0.211452 10.060708 6.175613 46 1 0 -0.493077 6.482664 3.614041 47 1 0 -2.269027 6.500634 3.600157 48 1 0 -1.365163 7.425119 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901204 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650484 4.243981 4.788984 0.000000 5 N 5.469750 3.870503 5.516669 2.841354 0.000000 6 N 5.987047 5.179662 6.102095 3.093969 1.352271 7 N 7.658698 5.283823 5.430545 4.457959 2.190519 8 N 2.553278 5.243213 7.423692 2.767286 4.372004 9 N 9.349255 12.644122 13.133954 8.985479 10.101845 10 C 7.263327 5.820917 6.005598 4.045801 2.083410 11 C 6.607914 3.978829 5.086519 3.773297 1.344490 12 C 4.095881 3.021566 5.801660 2.419250 1.447227 13 C 4.035426 2.884463 4.879123 1.403986 2.488336 14 C 2.848656 2.997913 5.891155 2.440965 3.846018 15 C 3.718043 3.810236 5.632224 2.952171 5.045079 16 C 1.733640 4.214200 7.179376 2.945303 4.277667 17 C 1.718209 6.316229 9.540520 4.987829 5.936227 18 C 2.539791 6.325470 8.793017 4.081113 5.338836 19 C 8.192151 11.532685 12.240047 7.956215 9.110243 20 C 3.986314 7.606302 9.485935 4.748469 6.030811 21 C 4.704678 8.678599 10.823475 6.058269 6.999820 22 C 6.078958 9.901315 11.615124 6.939419 7.898375 23 C 6.761056 10.172202 11.201853 6.741621 7.946718 24 C 6.292581 9.280211 9.915523 5.595488 7.107572 25 C 4.975562 7.967207 8.986419 4.466775 6.101047 26 C 5.264312 2.374255 3.622487 2.358096 2.978463 27 C 6.429113 3.622801 2.346781 2.645320 3.597980 28 C 7.599259 4.075309 1.344366 4.029628 4.598282 29 C 7.842089 3.614904 2.351110 4.943153 5.072193 30 C 6.921795 2.342384 3.607842 4.795047 4.651192 31 C 5.597967 1.354939 4.065015 3.684368 3.641861 32 H 8.062107 6.895805 6.635542 4.773206 3.124954 33 H 6.769479 3.354102 4.881705 4.251017 2.133453 34 H 4.132098 4.782637 5.735363 0.973936 3.229791 35 H 2.847939 2.274846 6.229764 3.357117 4.116238 36 H 2.454288 7.226759 10.619329 6.050426 6.861461 37 H 4.432644 8.681735 11.345401 6.559116 7.245997 38 H 6.777959 10.755532 12.654093 7.956331 8.736172 39 H 7.115131 9.726081 9.761252 5.784441 7.439844 40 H 4.914730 7.361779 7.994582 3.630831 5.625129 41 H 6.572033 4.511426 2.587424 2.246512 3.717540 42 H 8.876306 4.501173 2.595683 5.986473 6.034119 43 H 7.360494 2.554936 4.506250 5.764470 5.385089 44 H 4.132293 2.332596 6.142911 3.360198 2.075684 45 H 3.539566 3.866622 6.737624 2.711238 2.044944 46 H 4.209313 4.652971 5.517739 2.613267 5.167268 47 H 3.468130 4.386198 6.609948 3.937052 5.954500 48 H 4.613172 3.476665 4.914434 3.345846 5.238197 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466575 6.426001 0.000000 9 N 9.122458 11.216757 7.624809 0.000000 10 C 1.319993 1.359449 5.752022 9.906294 0.000000 11 C 2.203585 1.321106 5.646433 11.277677 2.087858 12 C 2.437079 3.601743 3.345069 9.963280 3.473962 13 C 3.301850 4.374623 2.956539 9.969852 4.273119 14 C 4.629275 5.867746 2.474656 10.037611 5.725501 15 C 5.747678 6.877249 3.182622 10.375688 6.759858 16 C 4.751813 6.433665 1.302750 8.885383 6.010696 17 C 6.075023 8.066750 2.305095 7.760350 7.393219 18 C 5.272170 7.377977 1.379616 6.862357 6.578438 19 C 8.199376 10.350236 6.482547 1.159762 9.068561 20 C 5.636114 7.864048 2.463308 5.387724 6.865003 21 C 6.520150 8.772471 3.726310 4.831175 7.711155 22 C 7.227980 9.483261 4.871054 3.508571 8.312332 23 C 7.153552 9.366646 5.079815 2.595338 8.142526 24 C 6.354812 8.518376 4.247545 3.509687 7.341229 25 C 5.545116 7.728046 2.868407 4.832472 6.662074 26 C 3.999007 4.278333 4.421832 11.312000 4.595055 27 C 4.340752 4.331485 5.189456 11.487509 4.671022 28 C 5.404002 4.863856 6.540565 12.802539 5.484698 29 C 6.097645 5.325496 7.210188 13.886459 6.163706 30 C 5.860280 5.278455 6.682708 13.750842 6.106101 31 C 4.879376 4.773915 5.351760 12.528743 5.370725 32 H 2.099123 2.151191 6.384667 9.622872 1.080776 33 H 3.231720 2.148382 6.122082 12.215338 3.147493 34 H 3.256784 5.001868 1.932132 8.131713 4.376326 35 H 5.106191 6.103858 3.316633 10.931531 6.142474 36 H 6.946103 8.964547 3.347760 7.718090 8.253473 37 H 6.884685 9.092756 4.065612 5.634829 8.101605 38 H 8.046122 10.285665 5.828037 3.490540 9.100559 39 H 6.617202 8.665952 4.887761 3.492547 7.480738 40 H 5.158252 7.225183 2.525029 5.646186 6.245476 41 H 4.131940 4.405865 4.940075 10.687253 4.474744 42 H 7.034077 6.032831 8.284964 14.889235 6.972158 43 H 6.658986 5.957906 7.441044 14.659839 6.880177 44 H 3.261387 3.970517 4.038056 10.876991 4.124666 45 H 2.518847 4.195171 2.735970 9.114991 3.753250 46 H 5.642855 6.904706 3.002746 9.652378 6.638966 47 H 6.654774 7.874670 3.486441 10.575413 7.730541 48 H 6.076248 6.861470 4.185238 11.332411 6.939988 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344162 1.553578 0.000000 14 C 4.760912 2.549590 1.563920 0.000000 15 C 5.838123 3.921387 2.560061 1.535503 0.000000 16 C 5.441905 2.967682 2.521310 1.506431 2.487559 17 C 7.219136 4.774106 4.810554 3.917156 4.684466 18 C 6.664695 4.354521 4.256960 3.669093 4.360116 19 C 10.323531 8.892474 8.891103 8.910289 9.277635 20 C 7.367059 5.318063 5.262223 4.931700 5.495495 21 C 8.335963 6.337930 6.492821 6.137823 6.787491 22 C 9.206035 7.409794 7.555143 7.334369 7.902828 23 C 9.208712 7.603690 7.589390 7.528757 7.942951 24 C 8.340859 6.779716 6.571260 6.589628 6.879445 25 C 7.377208 5.594205 5.323425 5.230143 5.568382 26 C 3.218080 2.512300 1.526221 2.538055 3.003948 27 C 3.601097 3.567185 2.532944 3.629285 3.682721 28 C 4.234367 4.702022 3.806368 4.779161 4.685941 29 C 4.540698 5.063737 4.350785 5.133804 5.127422 30 C 4.237408 4.383105 3.849034 4.427691 4.660368 31 C 3.580518 3.107860 2.563038 3.125064 3.626188 32 H 3.131378 4.460440 5.201334 6.634708 7.614302 33 H 1.080494 2.855928 3.535381 4.813793 5.836635 34 H 4.362892 2.652026 1.924588 2.492020 3.080490 35 H 4.876480 2.751059 2.166610 1.092191 2.154726 36 H 8.143425 5.732171 5.869580 4.953864 5.684408 37 H 8.574792 6.486745 6.781564 6.303529 7.067458 38 H 10.034085 8.262210 8.511597 8.263924 8.883428 39 H 8.593710 7.243159 6.916189 7.065034 7.216602 40 H 6.843955 5.128299 4.620154 4.608396 4.789502 41 H 3.903813 3.806618 2.724857 3.871190 3.833392 42 H 5.364279 6.108269 5.433629 6.185561 6.095490 43 H 4.894545 5.066189 4.698288 5.102183 5.373538 44 H 2.736692 1.090445 2.190115 2.809524 4.228166 45 H 3.309674 1.090355 2.180549 2.760734 4.197425 46 H 6.018634 4.219295 2.780685 2.169155 1.091988 47 H 6.795579 4.715974 3.511020 2.171882 1.092396 48 H 5.800425 4.242641 2.824540 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613937 5.702599 0.000000 20 C 3.596533 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034927 2.503583 3.719742 1.400147 22 C 5.972978 4.411731 3.775514 2.453608 2.420845 23 C 6.316619 5.202921 4.267031 1.435576 2.792386 24 C 5.538277 4.939192 3.764729 2.454093 2.420861 25 C 4.155598 3.756528 2.486782 3.720524 1.399737 26 C 3.866613 6.243153 5.749482 10.262300 6.751178 27 C 4.882598 7.241862 6.556927 10.503527 7.366949 28 C 6.138318 8.535581 7.910949 11.839810 8.748549 29 C 6.585640 8.991098 8.552281 12.884223 9.541142 30 C 5.873820 8.213022 7.955469 12.697199 9.080805 31 C 4.527281 6.847125 6.598108 11.453791 7.747853 32 H 6.805691 8.010147 7.107148 8.880355 7.184565 33 H 5.698507 7.610818 7.192411 11.230199 8.046871 34 H 2.457977 4.200492 3.180655 7.074667 3.776415 35 H 2.119982 4.266775 4.328941 9.790787 5.699080 36 H 3.489964 1.079758 2.208547 6.611133 2.939758 37 H 4.822928 2.753660 2.729100 4.584932 2.160949 38 H 6.859838 5.077510 4.648855 2.674883 3.403759 39 H 6.179771 5.875613 4.633394 2.675718 3.403880 40 H 3.777950 4.022720 2.686193 4.594122 2.150692 41 H 4.904753 7.145183 6.286109 9.746358 6.909145 42 H 7.650915 10.058952 9.630194 13.903109 10.613138 43 H 6.517105 8.771333 8.654342 13.588216 9.854710 44 H 3.357945 5.096843 4.952254 9.789668 6.060346 45 H 2.577491 3.928632 3.507304 8.031158 4.422352 46 H 2.771907 4.807076 4.203456 8.591399 5.103817 47 H 2.697665 4.501529 4.416750 9.467702 5.611380 48 H 3.440311 5.716762 5.412932 10.250576 6.539007 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007199 9.044301 9.000908 7.907733 6.705053 27 C 8.681518 9.584465 9.342098 8.136510 7.060654 28 C 10.064726 10.967885 10.702922 9.477293 8.425720 29 C 10.819726 11.822559 11.684571 10.514498 9.381471 30 C 10.294141 11.397405 11.421929 10.345952 9.123464 31 C 8.937398 10.064994 10.149493 9.124010 7.869227 32 H 7.941135 8.373925 8.098983 7.351340 6.863941 33 H 9.045007 10.002329 10.063043 9.176800 8.130015 34 H 5.095209 5.981325 5.821130 4.711840 3.530267 35 H 6.793330 8.061546 8.386170 7.534950 6.162566 36 H 2.942462 4.261707 5.272136 5.280895 4.280837 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390966 2.142656 1.083569 41 H 8.242446 9.030480 8.656151 7.397829 6.423779 42 H 11.897791 12.889514 12.723597 11.533921 10.422768 43 H 11.020935 12.176363 12.284333 11.254784 9.999585 44 H 6.997692 8.150159 8.470807 7.718513 6.494183 45 H 5.340779 6.428866 6.725156 6.024483 4.851116 46 H 6.462577 7.449567 7.319941 6.160012 4.928615 47 H 6.816821 7.974061 8.116767 7.143970 5.827806 48 H 7.844567 8.946698 8.938788 7.825284 6.543157 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393948 1.384266 32 H 5.566382 5.501248 6.282222 7.050825 7.102802 33 H 3.044400 3.530869 3.905807 3.892723 3.446156 34 H 3.196981 3.608850 4.993295 5.876874 5.635210 35 H 2.757770 4.039477 4.998044 5.054796 4.098657 36 H 7.296724 8.316996 9.605643 10.030705 9.208097 37 H 8.305063 9.120009 10.488709 11.129227 10.479336 38 H 10.015582 10.600517 11.984767 12.809260 12.338385 39 H 8.135354 8.179831 9.467757 10.597859 10.570857 40 H 5.900569 6.141434 7.484870 8.489634 8.322673 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750577 3.990142 4.925313 4.984216 4.056045 45 H 3.461280 4.469456 5.690261 6.121090 5.430064 46 H 3.332375 3.678592 4.771557 5.477325 5.249569 47 H 4.010727 4.743400 5.667699 5.991345 5.427270 48 H 2.669074 3.205858 3.957405 4.272390 3.877654 31 32 33 34 35 31 C 0.000000 32 H 6.408504 0.000000 33 H 2.985806 4.162234 0.000000 34 H 4.435170 5.012063 4.928365 0.000000 35 H 2.823035 7.125889 4.723109 3.494267 0.000000 36 H 7.844615 8.823114 8.540505 5.240490 5.211904 37 H 9.100584 8.398588 9.217997 5.625561 6.805911 38 H 10.991416 9.119747 10.834863 7.001993 8.928491 39 H 9.425205 7.400044 9.455530 4.997904 8.072669 40 H 7.126326 6.512480 7.556215 2.755458 5.623738 41 H 3.366938 5.160057 4.110510 3.168632 4.522087 42 H 3.386794 7.810540 4.654812 6.930187 6.062213 43 H 2.135496 7.895862 3.966506 6.556836 4.571281 44 H 2.819348 5.160287 2.701157 3.632105 2.565129 45 H 4.112964 4.601914 3.798856 2.537829 3.069296 46 H 4.259637 7.385765 6.174255 2.651935 3.061315 47 H 4.434029 8.584135 6.758982 3.894317 2.513376 48 H 3.078351 7.834962 5.639179 3.746411 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726980 2.457849 0.000000 39 H 6.291330 4.956957 4.302717 0.000000 40 H 4.746937 4.297682 4.956361 2.472530 0.000000 41 H 8.220916 8.792484 10.068837 7.338630 5.459844 42 H 11.094659 12.212310 13.880694 11.576591 9.511262 43 H 9.717272 11.122344 13.085523 11.532161 9.240415 44 H 5.987065 7.000681 8.946521 8.243222 6.076083 45 H 4.834291 5.445718 7.241020 6.599366 4.560313 46 H 5.818012 6.900153 8.476699 6.381220 4.040982 47 H 5.393560 7.007565 8.908180 7.554931 5.156761 48 H 6.714600 8.126159 9.937350 8.086502 5.700604 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472768 5.981084 4.535981 0.000000 45 H 4.538764 7.176219 6.086204 1.772237 0.000000 46 H 3.518039 6.437436 6.084158 4.762072 4.409463 47 H 4.912106 6.911074 6.007949 4.909361 4.851877 48 H 3.563549 5.173849 4.576173 4.425117 4.755302 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729780 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5053659918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4629115641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000003 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1283 225. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000218 0.000001622 0.000000994 2 9 0.000000304 0.000001743 0.000001224 3 9 -0.000001272 -0.000000162 -0.000000538 4 8 -0.000000446 -0.000000319 -0.000000152 5 7 0.000001261 -0.000000263 0.000000186 6 7 0.000001326 -0.000001054 -0.000000272 7 7 0.000001819 -0.000000994 -0.000000197 8 7 -0.000000290 0.000000295 -0.000000134 9 7 0.000000095 -0.000003143 -0.000001776 10 6 0.000001858 -0.000001511 -0.000000213 11 6 0.000001467 -0.000000634 0.000000314 12 6 0.000000961 0.000000266 0.000000426 13 6 -0.000000061 0.000000478 0.000000158 14 6 -0.000000494 0.000001093 0.000000607 15 6 -0.000001398 0.000001306 0.000000379 16 6 -0.000000328 0.000000964 0.000000305 17 6 0.000000090 0.000000950 0.000000665 18 6 -0.000000110 0.000000250 0.000000385 19 6 -0.000000413 -0.000002276 -0.000001691 20 6 0.000000035 -0.000000436 -0.000000305 21 6 0.000000353 -0.000000525 -0.000000268 22 6 0.000000613 -0.000001294 -0.000000612 23 6 -0.000000097 -0.000001786 -0.000001110 24 6 -0.000000583 -0.000001723 -0.000001076 25 6 -0.000000518 -0.000001002 -0.000000795 26 6 -0.000000293 0.000000695 0.000000285 27 6 -0.000000765 0.000000191 -0.000000112 28 6 -0.000000969 0.000000319 -0.000000093 29 6 -0.000000635 0.000000926 0.000000304 30 6 -0.000000246 0.000001410 0.000000777 31 6 0.000000076 0.000001208 0.000000778 32 1 0.000001962 -0.000002045 -0.000000639 33 1 0.000001532 0.000000092 0.000000572 34 1 -0.000000265 -0.000000302 -0.000000341 35 1 -0.000000231 0.000001596 0.000000922 36 1 0.000000371 0.000001036 0.000000738 37 1 0.000000756 -0.000000114 0.000000143 38 1 0.000000736 -0.000001289 -0.000000612 39 1 -0.000000928 -0.000002117 -0.000001570 40 1 -0.000000908 -0.000000939 -0.000000842 41 1 -0.000000901 -0.000000374 -0.000000503 42 1 -0.000000815 0.000001016 0.000000404 43 1 -0.000000036 0.000001908 0.000001161 44 1 0.000001172 0.000000786 0.000000863 45 1 0.000001074 0.000000191 0.000000457 46 1 -0.000001734 0.000000778 -0.000000097 47 1 -0.000001732 0.000001729 0.000000515 48 1 -0.000001609 0.000001456 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000000981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000449 RMS 0.000000086 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 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -3.68D-11 DEPred=-1.12D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00152 0.00229 0.00402 0.00576 Eigenvalues --- 0.00763 0.00868 0.00920 0.01072 0.01242 Eigenvalues --- 0.01447 0.01615 0.01691 0.01863 0.01931 Eigenvalues --- 0.01971 0.02005 0.02066 0.02132 0.02149 Eigenvalues --- 0.02159 0.02191 0.02254 0.02276 0.02312 Eigenvalues --- 0.02368 0.02477 0.02497 0.02764 0.02828 Eigenvalues --- 0.03235 0.03388 0.03500 0.04103 0.04325 Eigenvalues --- 0.04395 0.04730 0.04993 0.05145 0.05332 Eigenvalues --- 0.05407 0.05676 0.05877 0.06422 0.06775 Eigenvalues --- 0.07177 0.07726 0.08152 0.08718 0.11086 Eigenvalues --- 0.11253 0.12233 0.12513 0.12953 0.13375 Eigenvalues --- 0.13971 0.14234 0.14503 0.14805 0.14992 Eigenvalues --- 0.15637 0.15727 0.15750 0.15845 0.15998 Eigenvalues --- 0.16512 0.17203 0.17465 0.18161 0.19388 Eigenvalues --- 0.20092 0.20460 0.20844 0.21536 0.21710 Eigenvalues --- 0.21842 0.22085 0.22475 0.22924 0.23156 Eigenvalues --- 0.23862 0.24097 0.24806 0.25240 0.26383 Eigenvalues --- 0.26938 0.27548 0.27922 0.28591 0.29697 Eigenvalues --- 0.30278 0.31593 0.32270 0.32732 0.33320 Eigenvalues --- 0.33680 0.34235 0.34549 0.34757 0.34982 Eigenvalues --- 0.35146 0.35335 0.35431 0.35545 0.35663 Eigenvalues --- 0.35784 0.35865 0.36010 0.36103 0.36279 Eigenvalues --- 0.36940 0.37199 0.37459 0.38324 0.38934 Eigenvalues --- 0.39984 0.40830 0.42492 0.43284 0.43666 Eigenvalues --- 0.44440 0.44495 0.45403 0.46045 0.46782 Eigenvalues --- 0.47643 0.48075 0.48931 0.49369 0.50156 Eigenvalues --- 0.50559 0.52600 0.52951 0.54267 0.57431 Eigenvalues --- 0.61155 0.63672 1.24783 Eigenvalue 1 is 9.05D-09 Eigenvector: D63 D65 D67 D54 D57 1 0.24745 0.23883 0.21797 -0.21488 -0.21472 D64 D66 D56 D59 D60 1 0.21298 0.20436 -0.19632 -0.19616 -0.19042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-4.65715086D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.46398 0.54804 0.00222 0.00149 -0.01574 Iteration 1 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 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 0.000205 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.289480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992537 7.929309 6.676447 2 9 0 -2.010235 10.812026 2.836335 3 9 0 2.406622 9.473061 -0.004678 4 8 0 1.072777 8.393422 4.466296 5 7 0 1.119671 11.166068 5.085600 6 7 0 2.149018 10.902442 5.922011 7 7 0 2.709390 12.540103 4.466577 8 7 0 -0.511069 7.358959 6.486017 9 7 0 3.787676 4.282171 11.980747 10 6 0 3.073315 11.750929 5.511981 11 6 0 1.474185 12.137651 4.226532 12 6 0 -0.104100 10.395683 5.143549 13 6 0 -0.064834 9.168875 4.191181 14 6 0 -1.365186 8.318825 4.371054 15 6 0 -1.373214 7.103112 3.433107 16 6 0 -1.498653 7.859554 5.799547 17 6 0 -2.208884 7.238239 8.040468 18 6 0 -0.890652 7.009105 7.765415 19 6 0 2.996757 4.745249 11.270077 20 6 0 0.109870 6.431292 8.681871 21 6 0 -0.108031 6.401660 10.064640 22 6 0 0.832813 5.846568 10.917031 23 6 0 2.017060 5.317900 10.390790 24 6 0 2.250639 5.350159 9.011768 25 6 0 1.300421 5.904072 8.168164 26 6 0 0.060046 9.652963 2.749162 27 6 0 1.185047 9.327111 1.993780 28 6 0 1.309004 9.802181 0.698341 29 6 0 0.347631 10.602845 0.104259 30 6 0 -0.780378 10.934224 0.846543 31 6 0 -0.902622 10.458328 2.140672 32 1 0 4.042175 11.806858 5.987648 33 1 0 0.810096 12.515943 3.462759 34 1 0 0.910104 7.951528 5.318830 35 1 0 -2.220220 8.955975 4.134757 36 1 0 -2.757135 7.025172 8.945952 37 1 0 -1.010801 6.830018 10.485980 38 1 0 0.658618 5.829040 11.986677 39 1 0 3.169284 4.941053 8.607118 40 1 0 1.475269 5.925600 7.099012 41 1 0 1.959323 8.707895 2.426210 42 1 0 0.479431 10.957126 -0.910805 43 1 0 -1.564459 11.557469 0.433568 44 1 0 -0.944018 11.046214 4.897748 45 1 0 -0.211441 10.060703 6.175607 46 1 0 -0.493044 6.482637 3.614074 47 1 0 -2.268991 6.500610 3.600152 48 1 0 -1.365101 7.425080 2.389388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901167 0.000000 3 F 8.727630 5.419669 0.000000 4 O 4.650479 4.243982 4.788984 0.000000 5 N 5.469704 3.870510 5.516652 2.841356 0.000000 6 N 5.987010 5.179668 6.102059 3.093959 1.352271 7 N 7.658650 5.283824 5.430519 4.457967 2.190518 8 N 2.553281 5.243219 7.423711 2.767302 4.372020 9 N 9.349251 12.644171 13.134042 8.985546 10.101947 10 C 7.263287 5.820920 6.005555 4.045796 2.083409 11 C 6.607862 3.978834 5.086513 3.773310 1.344489 12 C 4.095833 3.021578 5.801655 2.419248 1.447227 13 C 4.035409 2.884465 4.879124 1.403986 2.488336 14 C 2.848655 2.997916 5.891166 2.440964 3.846022 15 C 3.718073 3.810246 5.632245 2.952161 5.045079 16 C 1.733640 4.214194 7.179388 2.945306 4.277660 17 C 1.718208 6.316202 9.540529 4.987831 5.936190 18 C 2.539793 6.325465 8.793034 4.081124 5.338834 19 C 8.192149 11.532725 12.240121 7.956274 9.110330 20 C 3.986315 7.606311 9.485967 4.748496 6.030834 21 C 4.704672 8.678601 10.823500 6.058291 6.999834 22 C 6.078952 9.901330 11.615165 6.939455 7.898414 23 C 6.761055 10.172233 11.201914 6.741672 7.946787 24 C 6.292586 9.280249 9.915592 5.595546 7.107650 25 C 4.975569 7.967236 8.986474 4.466823 6.101104 26 C 5.264297 2.374256 3.622488 2.358096 2.978462 27 C 6.429109 3.622803 2.346781 2.645319 3.597970 28 C 7.599254 4.075310 1.344367 4.029626 4.598269 29 C 7.842077 3.614903 2.351112 4.943152 5.072181 30 C 6.921774 2.342382 3.607845 4.795047 4.651187 31 C 5.597941 1.354937 4.065019 3.684368 3.641863 32 H 8.062072 6.895806 6.635481 4.773194 3.124953 33 H 6.769418 3.354103 4.881715 4.251031 2.133451 34 H 4.132097 4.782636 5.735361 0.973934 3.229796 35 H 2.847930 2.274845 6.229765 3.357115 4.116246 36 H 2.454288 7.226724 10.619338 6.050426 6.861411 37 H 4.432635 8.681724 11.345412 6.559126 7.245988 38 H 6.777950 10.755542 12.654130 7.956364 8.736206 39 H 7.115138 9.726133 9.761341 5.784513 7.439946 40 H 4.914744 7.361814 7.994642 3.630887 5.625191 41 H 6.572034 4.511425 2.587426 2.246510 3.717524 42 H 8.876296 4.501172 2.595685 5.986472 6.034106 43 H 7.360469 2.554935 4.506252 5.764469 5.385086 44 H 4.132227 2.332614 6.142913 3.360196 2.075684 45 H 3.539517 3.866638 6.737618 2.711234 2.044946 46 H 4.209330 4.652994 5.517796 2.613269 5.167278 47 H 3.468182 4.386191 6.609964 3.937049 5.954501 48 H 4.613206 3.476688 4.914435 3.345815 5.238190 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466591 6.426021 0.000000 9 N 9.122580 11.216902 7.624821 0.000000 10 C 1.319993 1.359451 5.752040 9.906442 0.000000 11 C 2.203585 1.321105 5.646450 11.277794 2.087857 12 C 2.437078 3.601743 3.345076 9.963344 3.473961 13 C 3.301843 4.374624 2.956552 9.969907 4.273113 14 C 4.629274 5.867750 2.474657 10.037629 5.725500 15 C 5.747667 6.877252 3.182611 10.375676 6.759848 16 C 4.751807 6.433660 1.302750 8.885391 6.010690 17 C 6.074994 8.066714 2.305095 7.760340 7.393189 18 C 5.272173 7.377979 1.379616 6.862357 6.578442 19 C 8.199481 10.350359 6.482557 1.159761 9.068687 20 C 5.636145 7.864081 2.463312 5.387723 6.865038 21 C 6.520176 8.772495 3.726313 4.831173 7.711184 22 C 7.228034 9.483317 4.871060 3.508567 8.312394 23 C 7.153637 9.366741 5.079824 2.595337 8.142624 24 C 6.354902 8.518481 4.247556 3.509688 7.341333 25 C 5.545180 7.728120 2.868416 4.832472 6.662147 26 C 3.998996 4.278331 4.421845 11.312064 4.595043 27 C 4.340726 4.331474 5.189473 11.487585 4.670995 28 C 5.403973 4.863836 6.540580 12.802617 5.484664 29 C 6.097621 5.325476 7.210201 13.886533 6.163676 30 C 5.860268 5.278444 6.682718 13.750906 6.106085 31 C 4.879372 4.773914 5.351768 12.528802 5.370719 32 H 2.099123 2.151191 6.384685 9.623041 1.080776 33 H 3.231720 2.148383 6.122095 12.215445 3.147494 34 H 3.256782 5.001878 1.932148 8.131774 4.376328 35 H 5.106197 6.103862 3.316637 10.931551 6.142478 36 H 6.946062 8.964494 3.347761 7.718069 8.253429 37 H 6.884687 9.092750 4.065613 5.634824 8.101608 38 H 8.046172 10.285715 5.828043 3.490536 9.100617 39 H 6.617318 8.666091 4.887774 3.492550 7.480875 40 H 5.158316 7.225262 2.525039 5.646186 6.245549 41 H 4.131905 4.405850 4.940091 10.687333 4.474708 42 H 7.034052 6.032808 8.284979 14.889312 6.972126 43 H 6.658977 5.957896 7.441052 14.659900 6.880164 44 H 3.261389 3.970516 4.038055 10.877043 4.124666 45 H 2.518849 4.195171 2.735974 9.115044 3.753250 46 H 5.642849 6.904726 3.002719 9.652348 6.638966 47 H 6.654769 7.874671 3.486441 10.575398 7.730535 48 H 6.076224 6.861461 4.185225 11.332394 6.939963 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344168 1.553578 0.000000 14 C 4.760919 2.549594 1.563923 0.000000 15 C 5.838133 3.921389 2.560061 1.535502 0.000000 16 C 5.441898 2.967670 2.521310 1.506432 2.487565 17 C 7.219095 4.774066 4.810542 3.917153 4.684483 18 C 6.664693 4.354510 4.256963 3.669092 4.360115 19 C 10.323630 8.892528 8.891152 8.910303 9.277622 20 C 7.367084 5.318073 5.262241 4.931705 5.495490 21 C 8.335977 6.337931 6.492833 6.137825 6.787486 22 C 9.206077 7.409814 7.555167 7.334376 7.902821 23 C 9.208789 7.603732 7.589431 7.528770 7.942941 24 C 8.340948 6.779766 6.571307 6.589644 6.879435 25 C 7.377273 5.594241 5.323463 5.230157 5.568374 26 C 3.218088 2.512304 1.526222 2.538060 3.003957 27 C 3.601100 3.567183 2.532945 3.629292 3.682735 28 C 4.234364 4.702019 3.806367 4.779169 4.685959 29 C 4.540693 5.063736 4.350784 5.133812 5.127443 30 C 4.237407 4.383109 3.849034 4.427696 4.660385 31 C 3.580524 3.107867 2.563038 3.125067 3.626199 32 H 3.131377 4.460439 5.201324 6.634705 7.614286 33 H 1.080495 2.855926 3.535387 4.813798 5.836648 34 H 4.362903 2.652023 1.924586 2.492013 3.080471 35 H 4.876486 2.751070 2.166610 1.092190 2.154724 36 H 8.143367 5.732120 5.869566 4.953862 5.684433 37 H 8.574777 6.486728 6.781564 6.303527 7.067457 38 H 10.034120 8.262225 8.511618 8.263930 8.883421 39 H 8.593829 7.243226 6.916248 7.065054 7.216590 40 H 6.844027 5.128341 4.620198 4.608413 4.789494 41 H 3.903811 3.806609 2.724855 3.871196 3.833403 42 H 5.364272 6.108268 5.433629 6.185570 6.095514 43 H 4.894543 5.066194 4.698288 5.102188 5.373556 44 H 2.736690 1.090445 2.190114 2.809526 4.228171 45 H 3.309674 1.090356 2.180550 2.760739 4.197424 46 H 6.018661 4.219301 2.780700 2.169156 1.091988 47 H 6.795583 4.715975 3.511020 2.171879 1.092396 48 H 5.800428 4.242642 2.824530 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226559 1.365977 0.000000 19 C 7.735263 6.613930 5.702600 0.000000 20 C 3.596536 2.537554 1.474721 4.227962 0.000000 21 C 4.717023 3.034918 2.503582 3.719742 1.400146 22 C 5.972980 4.411722 3.775514 2.453609 2.420845 23 C 6.316626 5.202915 4.267032 1.435576 2.792387 24 C 5.538287 4.939193 3.764732 2.454091 2.420863 25 C 4.155607 3.756532 2.486786 3.720523 1.399738 26 C 3.866615 6.243145 5.749488 10.262354 6.751199 27 C 4.882605 7.241864 6.556939 10.503591 7.366976 28 C 6.138325 8.535582 7.910960 11.839876 8.748575 29 C 6.585645 8.991093 8.552288 12.884284 9.541164 30 C 5.873821 8.213008 7.955471 12.697252 9.080821 31 C 4.527278 6.847107 6.598107 11.453840 7.747867 32 H 6.805686 8.010124 7.107156 8.880499 7.184606 33 H 5.698496 7.610770 7.192403 11.230288 8.046889 34 H 2.457979 4.200498 3.180670 7.074722 3.776445 35 H 2.119982 4.266769 4.328941 9.790804 5.699086 36 H 3.489962 1.079758 2.208548 6.611117 2.939753 37 H 4.822924 2.753648 2.729099 4.584931 2.160948 38 H 6.859839 5.077497 4.648854 2.674885 3.403759 39 H 6.179784 5.875614 4.633398 2.675716 3.403882 40 H 3.777963 4.022729 2.686198 4.594120 2.150694 41 H 4.904762 7.145189 6.286124 9.746425 6.909174 42 H 7.650921 10.058948 9.630202 13.903173 10.613161 43 H 6.517104 8.771314 8.654341 13.588265 9.854723 44 H 3.357925 5.096788 4.952233 9.789710 6.060344 45 H 2.577479 3.928586 3.507288 8.031202 4.422355 46 H 2.771902 4.807079 4.203438 8.591368 5.103793 47 H 2.697681 4.501567 4.416763 9.467689 5.611386 48 H 3.440318 5.716781 5.412929 10.250557 6.538998 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426248 1.399036 0.000000 25 C 2.414115 2.788948 2.407745 1.386147 0.000000 26 C 8.007213 9.044330 9.000954 7.907785 6.705095 27 C 8.681538 9.584501 9.342152 8.136571 7.060703 28 C 10.064745 10.967919 10.702976 9.477355 8.425769 29 C 10.819740 11.822589 11.684621 10.514556 9.381516 30 C 10.294150 11.397428 11.421971 10.346002 9.123502 31 C 8.937405 10.065016 10.149532 9.124057 7.869263 32 H 7.941174 8.373999 8.099094 7.351453 6.864018 33 H 9.045013 10.002362 10.063111 9.176880 8.130073 34 H 5.095234 5.981362 5.821180 4.711895 3.530316 35 H 6.793334 8.061554 8.386184 7.534967 6.162580 36 H 2.942445 4.261688 5.272123 5.280890 4.280838 37 H 1.084441 2.133517 3.385781 3.873020 3.401675 38 H 2.147060 1.083879 2.157194 3.407924 3.872800 39 H 3.872794 3.408042 2.156645 1.083982 2.147728 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242469 9.030518 8.656208 7.397894 6.423831 42 H 11.897806 12.889545 12.723649 11.533981 10.422814 43 H 11.020940 12.176383 12.284372 11.254830 9.999621 44 H 6.997681 8.150166 8.470837 7.718552 6.494208 45 H 5.340775 6.428880 6.725189 6.024523 4.851143 46 H 6.462554 7.449541 7.319912 6.159984 4.928589 47 H 6.816828 7.974062 8.116761 7.143961 5.827803 48 H 7.844559 8.946687 8.938773 7.825266 6.543143 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824976 2.428797 1.385004 0.000000 30 C 2.442929 2.786012 2.380966 1.390395 0.000000 31 C 1.394849 2.378990 2.720687 2.393949 1.384266 32 H 5.566364 5.501210 6.282175 7.050785 7.102779 33 H 3.044413 3.530883 3.905818 3.892728 3.446161 34 H 3.196979 3.608847 4.993291 5.876870 5.635207 35 H 2.757768 4.039477 4.998044 5.054795 4.098655 36 H 7.296712 8.316996 9.605641 10.030695 9.208078 37 H 8.305064 9.120016 10.488714 11.129227 10.479330 38 H 10.015606 10.600548 11.984798 12.809285 12.338404 39 H 8.135422 8.179910 9.467837 10.597934 10.570924 40 H 5.900617 6.141490 7.484925 8.489685 8.322718 41 H 2.145857 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147426 1.083163 2.162386 43 H 3.410005 3.868921 3.377563 2.162369 1.083405 44 H 2.750584 3.990146 4.925316 4.984221 4.056055 45 H 3.461284 4.469454 5.690257 6.121090 5.430070 46 H 3.332409 3.678638 4.771608 5.477376 5.249612 47 H 4.010726 4.743408 5.667709 5.991353 5.427271 48 H 2.669071 3.205851 3.957409 4.272406 3.877675 31 32 33 34 35 31 C 0.000000 32 H 6.408493 0.000000 33 H 2.985816 4.162235 0.000000 34 H 4.435167 5.012061 4.928375 0.000000 35 H 2.823031 7.125892 4.723110 3.494262 0.000000 36 H 7.844591 8.823077 8.540440 5.240495 5.211897 37 H 9.100577 8.398600 9.217974 5.625576 6.805910 38 H 10.991433 9.119820 10.834888 7.002028 8.928498 39 H 9.425267 7.400191 9.455641 4.997968 8.072692 40 H 7.126368 6.512551 7.556283 2.755512 5.623755 41 H 3.366939 5.160008 4.110520 3.168628 4.522086 42 H 3.386795 7.810496 4.654816 6.930184 6.062213 43 H 2.135496 7.895844 3.966508 6.556833 4.571280 44 H 2.819360 5.160289 2.701150 3.632101 2.565140 45 H 4.112972 4.601916 3.798853 2.537824 3.069314 46 H 4.259670 7.385756 6.174289 2.651916 3.061316 47 H 4.434025 8.584126 6.758985 3.894311 2.513364 48 H 3.078366 7.834927 5.639192 3.746376 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336547 0.000000 38 H 4.726955 2.457847 0.000000 39 H 6.291327 4.956957 4.302718 0.000000 40 H 4.746946 4.297682 4.956361 2.472529 0.000000 41 H 8.220923 8.792494 10.068871 7.338714 5.459904 42 H 11.094651 12.212310 13.880721 11.576670 9.511315 43 H 9.717246 11.122334 13.085538 11.532224 9.240457 44 H 5.986996 7.000650 8.946522 8.243279 6.076117 45 H 4.834234 5.445697 7.241030 6.599421 4.560345 46 H 5.818022 6.900133 8.476674 6.381191 4.040957 47 H 5.393610 7.007580 8.908181 7.554915 5.156757 48 H 6.714627 8.126157 9.937341 8.086482 5.700587 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472764 5.981089 4.535993 0.000000 45 H 4.538753 7.176219 6.086212 1.772237 0.000000 46 H 3.518082 6.437491 6.084199 4.762082 4.409457 47 H 4.912117 6.911085 6.007948 4.909360 4.851880 48 H 3.563533 5.173869 4.576201 4.425131 4.755301 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774412 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320493 0.0729772 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5035327346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4610783295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000036 0.000018 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3624 148. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3663 3475. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000977 0.000001596 0.000001112 2 9 -0.000000437 0.000001638 0.000002020 3 9 -0.000001993 -0.000000019 -0.000000105 4 8 0.000000049 0.000000143 -0.000001213 5 7 0.000000399 -0.000001221 0.000001668 6 7 0.000001607 -0.000001066 -0.000000975 7 7 0.000002721 -0.000001758 0.000000564 8 7 -0.000000857 0.000000155 -0.000000887 9 7 0.000001524 -0.000003776 -0.000001013 10 6 0.000002260 -0.000000486 -0.000000748 11 6 0.000000509 -0.000000577 -0.000001224 12 6 0.000000664 0.000000494 -0.000000029 13 6 -0.000000802 -0.000000550 -0.000000086 14 6 0.000000911 0.000002695 0.000000454 15 6 -0.000000786 0.000000400 0.000001106 16 6 -0.000000256 0.000000437 -0.000000608 17 6 -0.000000120 0.000000448 0.000001191 18 6 -0.000000295 0.000001064 0.000001521 19 6 -0.000001941 -0.000001588 -0.000001758 20 6 0.000001467 -0.000000478 -0.000001730 21 6 0.000000471 -0.000001032 0.000000182 22 6 0.000001095 -0.000001409 -0.000000696 23 6 0.000000285 -0.000001809 -0.000001828 24 6 -0.000001783 -0.000001852 -0.000000511 25 6 -0.000001725 -0.000000344 -0.000000729 26 6 -0.000000524 0.000000901 0.000001073 27 6 -0.000001632 0.000000348 0.000001026 28 6 -0.000001038 0.000001363 -0.000001769 29 6 -0.000000465 0.000000345 0.000000288 30 6 0.000000273 0.000001243 0.000000382 31 6 0.000001634 0.000001198 0.000000182 32 1 0.000001794 -0.000001865 -0.000000399 33 1 0.000001997 0.000000251 0.000001107 34 1 -0.000000085 -0.000001323 0.000001262 35 1 -0.000000628 0.000001886 0.000000908 36 1 0.000000488 0.000000761 0.000000174 37 1 0.000000231 0.000000037 0.000000311 38 1 0.000000812 -0.000001352 -0.000000711 39 1 -0.000000495 -0.000001758 -0.000001609 40 1 -0.000001158 -0.000000974 -0.000001022 41 1 -0.000000636 -0.000000710 -0.000000539 42 1 -0.000000786 0.000000849 0.000000938 43 1 -0.000000021 0.000001968 0.000001126 44 1 0.000000938 0.000000963 0.000000760 45 1 0.000001237 0.000000295 0.000000042 46 1 -0.000001909 0.000001272 -0.000000276 47 1 -0.000002204 0.000001530 0.000000395 48 1 -0.000001763 0.000001668 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003776 RMS 0.000001186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001967 RMS 0.000000442 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 1.31D-10 DEPred=-1.29D-11 R=-1.01D+01 Trust test=-1.01D+01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00217 0.00263 0.00367 0.00526 Eigenvalues --- 0.00615 0.00771 0.00861 0.01289 0.01408 Eigenvalues --- 0.01447 0.01508 0.01726 0.01793 0.01883 Eigenvalues --- 0.01947 0.01981 0.02054 0.02091 0.02143 Eigenvalues --- 0.02166 0.02205 0.02258 0.02284 0.02324 Eigenvalues --- 0.02341 0.02430 0.02481 0.02588 0.02744 Eigenvalues --- 0.03041 0.03342 0.03787 0.04354 0.04473 Eigenvalues --- 0.04596 0.04759 0.04995 0.05127 0.05341 Eigenvalues --- 0.05431 0.05509 0.06254 0.06402 0.06712 Eigenvalues --- 0.07254 0.07653 0.08286 0.08915 0.10511 Eigenvalues --- 0.11164 0.12026 0.12843 0.13268 0.13578 Eigenvalues --- 0.13839 0.14259 0.14604 0.15040 0.15286 Eigenvalues --- 0.15702 0.15723 0.15873 0.16041 0.16297 Eigenvalues --- 0.16918 0.17698 0.17995 0.18061 0.18688 Eigenvalues --- 0.19399 0.19917 0.21212 0.21435 0.21551 Eigenvalues --- 0.22006 0.22028 0.22636 0.22935 0.23282 Eigenvalues --- 0.23927 0.24283 0.24999 0.26290 0.26956 Eigenvalues --- 0.27167 0.27764 0.28291 0.29492 0.30190 Eigenvalues --- 0.30576 0.31553 0.32461 0.32968 0.33591 Eigenvalues --- 0.34230 0.34377 0.34646 0.34670 0.34979 Eigenvalues --- 0.35075 0.35311 0.35431 0.35590 0.35637 Eigenvalues --- 0.35778 0.35904 0.36161 0.36319 0.36523 Eigenvalues --- 0.36880 0.37352 0.37721 0.38461 0.39264 Eigenvalues --- 0.39640 0.41207 0.42546 0.43235 0.44181 Eigenvalues --- 0.44563 0.45036 0.45488 0.46509 0.46772 Eigenvalues --- 0.47694 0.47843 0.48388 0.49258 0.49717 Eigenvalues --- 0.50792 0.51254 0.52017 0.53179 0.57637 Eigenvalues --- 0.60817 0.64353 1.24669 Eigenvalue 1 is 4.86D-07 Eigenvector: D19 D18 D16 D17 D15 1 -0.26349 -0.24317 -0.22445 -0.22033 -0.20413 D14 D54 D56 D60 D62 1 -0.18130 0.17835 0.17779 0.17446 0.17389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-9.49979889D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01790 0.19990 0.60031 0.00120 0.18069 Iteration 1 RMS(Cart)= 0.00003500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95539 0.00000 -0.00001 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13838 0.00000 -0.00001 -0.00001 -0.00001 3.13837 D90 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D91 0.00650 0.00000 0.00000 0.00000 -0.00001 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14120 0.00000 0.00001 0.00001 0.00001 3.14122 D94 0.00261 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00001 0.00000 0.00001 -0.00429 D96 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13856 0.00000 0.00001 0.00000 0.00001 3.13857 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.10929 0.00000 -0.00001 0.00000 -0.00001 -3.10930 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 -0.00001 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10818 0.00000 0.00001 0.00000 0.00001 3.10818 D107 -3.13280 0.00000 -0.00001 0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00001 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 -0.00001 0.00030 D115 -0.00093 0.00000 0.00000 0.00000 0.00001 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00001 -0.00001 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00001 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.555116D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992563 7.929274 6.676437 2 9 0 -2.010209 10.812053 2.836346 3 9 0 2.406624 9.473011 -0.004665 4 8 0 1.072767 8.393407 4.466311 5 7 0 1.119680 11.166057 5.085614 6 7 0 2.149022 10.902431 5.922032 7 7 0 2.709408 12.540089 4.466602 8 7 0 -0.511088 7.358961 6.486017 9 7 0 3.787750 4.282276 11.980706 10 6 0 3.073323 11.750919 5.512011 11 6 0 1.474204 12.137637 4.226545 12 6 0 -0.104096 10.395682 5.143556 13 6 0 -0.064837 9.168872 4.191192 14 6 0 -1.365200 8.318840 4.371060 15 6 0 -1.373248 7.103133 3.433105 16 6 0 -1.498672 7.859553 5.799546 17 6 0 -2.208915 7.238188 8.040452 18 6 0 -0.890677 7.009085 7.765408 19 6 0 2.996800 4.745326 11.270050 20 6 0 0.109854 6.431282 8.681858 21 6 0 -0.108039 6.401651 10.064630 22 6 0 0.832824 5.846584 10.917015 23 6 0 2.017078 5.317937 10.390766 24 6 0 2.250640 5.350185 9.011742 25 6 0 1.300404 5.904076 8.168142 26 6 0 0.060052 9.652957 2.749174 27 6 0 1.185048 9.327088 1.993794 28 6 0 1.309011 9.802151 0.698352 29 6 0 0.347648 10.602824 0.104265 30 6 0 -0.780352 10.934225 0.846549 31 6 0 -0.902601 10.458336 2.140681 32 1 0 4.042176 11.806848 5.987690 33 1 0 0.810123 12.515935 3.462769 34 1 0 0.910093 7.951518 5.318849 35 1 0 -2.220227 8.956004 4.134772 36 1 0 -2.757171 7.025089 8.945925 37 1 0 -1.010815 6.829996 10.485972 38 1 0 0.658641 5.829061 11.986663 39 1 0 3.169292 4.941102 8.607085 40 1 0 1.475238 5.925595 7.098987 41 1 0 1.959317 8.707862 2.426222 42 1 0 0.479455 10.957099 -0.910799 43 1 0 -1.564424 11.557481 0.433573 44 1 0 -0.944003 11.046222 4.897747 45 1 0 -0.211448 10.060705 6.175613 46 1 0 -0.493066 6.482666 3.614041 47 1 0 -2.269017 6.500624 3.600169 48 1 0 -1.365168 7.425112 2.389389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901198 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650483 4.243982 4.788982 0.000000 5 N 5.469738 3.870496 5.516663 2.841360 0.000000 6 N 5.987043 5.179655 6.102076 3.093969 1.352271 7 N 7.658685 5.283808 5.430551 4.457978 2.190519 8 N 2.553280 5.243216 7.423692 2.767289 4.372015 9 N 9.349252 12.644115 13.133940 8.985470 10.101848 10 C 7.263321 5.820906 6.005586 4.045812 2.083410 11 C 6.607897 3.978815 5.086529 3.773314 1.344490 12 C 4.095868 3.021565 5.801657 2.419250 1.447226 13 C 4.035422 2.884463 4.879122 1.403987 2.488338 14 C 2.848656 2.997915 5.891157 2.440966 3.846019 15 C 3.718050 3.810240 5.632230 2.952171 5.045080 16 C 1.733641 4.214201 7.179377 2.945304 4.277668 17 C 1.718209 6.316226 9.540521 4.987831 5.936225 18 C 2.539790 6.325470 8.793017 4.081115 5.338843 19 C 8.192147 11.532679 12.240037 7.956209 9.110248 20 C 3.986312 7.606302 9.485934 4.748471 6.030822 21 C 4.704675 8.678594 10.823469 6.058265 6.999819 22 C 6.078954 9.901309 11.615115 6.939413 7.898374 23 C 6.761052 10.172198 11.201847 6.741618 7.946727 24 C 6.292577 9.280213 9.915524 5.595491 7.107596 25 C 4.975558 7.967211 8.986423 4.466782 6.101073 26 C 5.264308 2.374255 3.622486 2.358096 2.978463 27 C 6.429111 3.622801 2.346780 2.645318 3.597977 28 C 7.599257 4.075309 1.344366 4.029626 4.598278 29 C 7.842087 3.614905 2.351111 4.943153 5.072189 30 C 6.921792 2.342384 3.607843 4.795047 4.651187 31 C 5.597962 1.354939 4.065015 3.684368 3.641857 32 H 8.062104 6.895793 6.635522 4.773214 3.124954 33 H 6.769457 3.354086 4.881732 4.251037 2.133453 34 H 4.132102 4.782641 5.735360 0.973936 3.229797 35 H 2.847936 2.274848 6.229766 3.357118 4.116238 36 H 2.454289 7.226756 10.619330 6.050427 6.861458 37 H 4.432640 8.681725 11.345390 6.559107 7.245985 38 H 6.777956 10.755523 12.654081 7.956322 8.736164 39 H 7.115127 9.726085 9.761255 5.784448 7.439875 40 H 4.914726 7.361788 7.994593 3.630849 5.625170 41 H 6.572035 4.511426 2.587422 2.246511 3.717537 42 H 8.876305 4.501174 2.595684 5.986472 6.034114 43 H 7.360491 2.554937 4.506250 5.764470 5.385082 44 H 4.132276 2.332596 6.142910 3.360198 2.075679 45 H 3.539552 3.866623 6.737620 2.711236 2.044946 46 H 4.209327 4.652970 5.517734 2.613260 5.167265 47 H 3.468139 4.386209 6.609956 3.937048 5.954501 48 H 4.613174 3.476668 4.914448 3.345852 5.238203 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466592 6.426019 0.000000 9 N 9.122468 11.216776 7.624802 0.000000 10 C 1.319993 1.359449 5.752042 9.906314 0.000000 11 C 2.203585 1.321106 5.646445 11.277686 2.087858 12 C 2.437079 3.601743 3.345074 9.963273 3.473962 13 C 3.301849 4.374630 2.956542 9.969844 4.273123 14 C 4.629277 5.867751 2.474656 10.037603 5.725506 15 C 5.747678 6.877259 3.182615 10.375675 6.759863 16 C 4.751818 6.433669 1.302750 8.885376 6.010702 17 C 6.075030 8.066750 2.305097 7.760349 7.393226 18 C 5.272186 7.377990 1.379617 6.862354 6.578455 19 C 8.199388 10.350257 6.482541 1.159763 9.068583 20 C 5.636135 7.864069 2.463305 5.387722 6.865028 21 C 6.520158 8.772476 3.726307 4.831177 7.711165 22 C 7.227988 9.483269 4.871049 3.508573 8.312344 23 C 7.153570 9.366670 5.079809 2.595339 8.142552 24 C 6.354846 8.518420 4.247541 3.509685 7.341275 25 C 5.545153 7.728089 2.868403 4.832471 6.662120 26 C 3.999000 4.278338 4.421834 11.311991 4.595053 27 C 4.340737 4.331493 5.189458 11.487498 4.671016 28 C 5.403986 4.863859 6.540566 12.802527 5.484688 29 C 6.097632 5.325494 7.210189 13.886450 6.163695 30 C 5.860270 5.278448 6.682710 13.750834 6.106090 31 C 4.879368 4.773910 5.351762 12.528736 5.370718 32 H 2.099123 2.151191 6.384689 9.622898 1.080776 33 H 3.231720 2.148382 6.122092 12.215345 3.147493 34 H 3.256787 5.001884 1.932139 8.131702 4.376336 35 H 5.106192 6.103857 3.316633 10.931524 6.142475 36 H 6.946110 8.964544 3.347762 7.718090 8.253478 37 H 6.884682 9.092746 4.065608 5.634832 8.101602 38 H 8.046121 10.285662 5.828032 3.490545 9.100561 39 H 6.617243 8.666008 4.887757 3.492544 7.480796 40 H 5.158304 7.225244 2.525027 5.646184 6.245539 41 H 4.131925 4.405877 4.940077 10.687242 4.474740 42 H 7.034061 6.032827 8.284966 14.889224 6.972144 43 H 6.658975 5.957892 7.441046 14.659832 6.880163 44 H 3.261386 3.970508 4.038058 10.876984 4.124661 45 H 2.518853 4.195171 2.735974 9.114984 3.753253 46 H 5.642851 6.904714 3.002743 9.652367 6.638968 47 H 6.654773 7.874678 3.486427 10.575391 7.730545 48 H 6.076252 6.861485 4.185234 11.332402 6.939998 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344169 1.553577 0.000000 14 C 4.760915 2.549589 1.563921 0.000000 15 C 5.838130 3.921386 2.560061 1.535503 0.000000 16 C 5.441905 2.967678 2.521309 1.506431 2.487559 17 C 7.219131 4.774100 4.810552 3.917155 4.684467 18 C 6.664702 4.354521 4.256960 3.669091 4.360111 19 C 10.323542 8.892468 8.891098 8.910282 9.277623 20 C 7.367072 5.318065 5.262223 4.931697 5.495487 21 C 8.335962 6.337922 6.492816 6.137818 6.787485 22 C 9.206036 7.409786 7.555136 7.334363 7.902821 23 C 9.208726 7.603688 7.589387 7.528751 7.942939 24 C 8.340891 6.779725 6.571263 6.589624 6.879431 25 C 7.377240 5.594217 5.323430 5.230140 5.568368 26 C 3.218087 2.512300 1.526221 2.538055 3.003950 27 C 3.601107 3.567182 2.532944 3.629287 3.682726 28 C 4.234375 4.702020 3.806367 4.779163 4.685945 29 C 4.540702 5.063737 4.350785 5.133806 5.127426 30 C 4.237405 4.383107 3.849034 4.427692 4.660371 31 C 3.580515 3.107861 2.563037 3.125064 3.626190 32 H 3.131379 4.460440 5.201335 6.634713 7.614307 33 H 1.080494 2.855927 3.535391 4.813796 5.836644 34 H 4.362905 2.652026 1.924592 2.492026 3.080493 35 H 4.876477 2.751059 2.166610 1.092191 2.154726 36 H 8.143417 5.732165 5.869579 4.953864 5.684410 37 H 8.574777 6.486729 6.781554 6.303523 7.067454 38 H 10.034077 8.262197 8.511588 8.263918 8.883422 39 H 8.593752 7.243172 6.916194 7.065030 7.216586 40 H 6.844003 5.128321 4.620168 4.608394 4.789484 41 H 3.903825 3.806614 2.724857 3.871194 3.833400 42 H 5.364280 6.108269 5.433629 6.185563 6.095495 43 H 4.894536 5.066190 4.698288 5.102184 5.373543 44 H 2.736682 1.090445 2.190114 2.809523 4.228165 45 H 3.309673 1.090355 2.180548 2.760734 4.197423 46 H 6.018638 4.219290 2.780681 2.169155 1.091988 47 H 6.795584 4.715973 3.511020 2.171881 1.092396 48 H 5.800437 4.242644 2.824544 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226559 1.365976 0.000000 19 C 7.735250 6.613935 5.702596 0.000000 20 C 3.596530 2.537555 1.474719 4.227960 0.000000 21 C 4.717020 3.034925 2.503582 3.719741 1.400148 22 C 5.972972 4.411729 3.775512 2.453609 2.420844 23 C 6.316613 5.202918 4.267027 1.435576 2.792384 24 C 5.538272 4.939189 3.764727 2.454092 2.420859 25 C 4.155594 3.756525 2.486780 3.720524 1.399736 26 C 3.866612 6.243152 5.749482 10.262293 6.751178 27 C 4.882598 7.241862 6.556928 10.503519 7.366949 28 C 6.138318 8.535581 7.910950 11.839802 8.748549 29 C 6.585640 8.991099 8.552281 12.884216 9.541142 30 C 5.873821 8.213021 7.955470 12.697193 9.080805 31 C 4.527280 6.847124 6.598108 11.453785 7.747853 32 H 6.805699 8.010158 7.107169 8.880385 7.184596 33 H 5.698505 7.610807 7.192414 11.230207 8.046879 34 H 2.457982 4.200497 3.180660 7.074659 3.776417 35 H 2.119981 4.266774 4.328939 9.790780 5.699078 36 H 3.489964 1.079758 2.208547 6.611132 2.939757 37 H 4.822922 2.753658 2.729098 4.584933 2.160949 38 H 6.859833 5.077509 4.648853 2.674884 3.403759 39 H 6.179766 5.875610 4.633392 2.675717 3.403879 40 H 3.777946 4.022716 2.686191 4.594122 2.150692 41 H 4.904755 7.145185 6.286112 9.746350 6.909146 42 H 7.650916 10.058953 9.630194 13.903102 10.613138 43 H 6.517106 8.771332 8.654343 13.588210 9.854711 44 H 3.357940 5.096834 4.952252 9.789662 6.060345 45 H 2.577488 3.928626 3.507304 8.031151 4.422353 46 H 2.771912 4.807086 4.203458 8.591390 5.103814 47 H 2.697662 4.501525 4.416738 9.467681 5.611363 48 H 3.440310 5.716761 5.412928 10.250568 6.539002 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407680 1.399594 0.000000 24 C 2.788820 2.426248 1.399035 0.000000 25 C 2.414117 2.788949 2.407746 1.386147 0.000000 26 C 8.007193 9.044295 9.000904 7.907735 6.705057 27 C 8.681512 9.584458 9.342093 8.136512 7.060658 28 C 10.064720 10.967877 10.702917 9.477295 8.425724 29 C 10.819721 11.822553 11.684568 10.514501 9.381475 30 C 10.294136 11.397399 11.421925 10.345955 9.123468 31 C 8.937393 10.064988 10.149489 9.124013 7.869231 32 H 7.941151 8.373944 8.099017 7.351394 6.863994 33 H 9.045002 10.002326 10.063054 9.176827 8.130042 34 H 5.095205 5.981318 5.821125 4.711841 3.530273 35 H 6.793326 8.061540 8.386164 7.534946 6.162563 36 H 2.942461 4.261706 5.272133 5.280891 4.280833 37 H 1.084442 2.133519 3.385782 3.873020 3.401676 38 H 2.147060 1.083879 2.157194 3.407923 3.872801 39 H 3.872795 3.408043 2.156646 1.083982 2.147727 40 H 3.395355 3.872502 3.390966 2.142656 1.083569 41 H 8.242441 9.030473 8.656147 7.397832 6.423786 42 H 11.897786 12.889508 12.723593 11.533924 10.422772 43 H 11.020930 12.176358 12.284330 11.254786 9.999589 44 H 6.997682 8.150149 8.470803 7.718519 6.494191 45 H 5.340770 6.428857 6.725153 6.024491 4.851127 46 H 6.462578 7.449564 7.319933 6.160001 4.928604 47 H 6.816809 7.974046 8.116746 7.143943 5.827779 48 H 7.844563 8.946693 8.938781 7.825275 6.543149 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428798 1.385003 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393949 1.384266 32 H 5.566377 5.501236 6.282206 7.050809 7.102787 33 H 3.044416 3.530893 3.905831 3.892741 3.446161 34 H 3.196982 3.608849 4.993293 5.876875 5.635212 35 H 2.757770 4.039479 4.998046 5.054798 4.098659 36 H 7.296723 8.316996 9.605643 10.030705 9.208097 37 H 8.305053 9.119999 10.488699 11.129218 10.479326 38 H 10.015572 10.600506 11.984757 12.809251 12.338376 39 H 8.135359 8.179836 9.467762 10.597864 10.570862 40 H 5.900580 6.141446 7.484881 8.489644 8.322682 41 H 2.145858 1.081632 2.146137 3.402917 3.867538 42 H 3.907952 3.404623 2.147425 1.083162 2.162386 43 H 3.410007 3.868920 3.377561 2.162368 1.083405 44 H 2.750579 3.990141 4.925313 4.984218 4.056048 45 H 3.461280 4.469453 5.690258 6.121090 5.430066 46 H 3.332368 3.678587 4.771551 5.477319 5.249564 47 H 4.010730 4.743406 5.667707 5.991354 5.427279 48 H 2.669081 3.205872 3.957418 4.272398 3.877659 31 32 33 34 35 31 C 0.000000 32 H 6.408494 0.000000 33 H 2.985809 4.162235 0.000000 34 H 4.435172 5.012072 4.928380 0.000000 35 H 2.823036 7.125890 4.723104 3.494272 0.000000 36 H 7.844613 8.823124 8.540491 5.240494 5.211904 37 H 9.100574 8.398590 9.217977 5.625554 6.805904 38 H 10.991407 9.119755 10.834851 7.001984 8.928485 39 H 9.425209 7.400110 9.455568 4.997907 8.072666 40 H 7.126335 6.512549 7.556258 2.755475 5.623736 41 H 3.366938 5.160046 4.110535 3.168630 4.522090 42 H 3.386795 7.810520 4.654827 6.930187 6.062215 43 H 2.135497 7.895845 3.966502 6.556839 4.571283 44 H 2.819350 5.160283 2.701143 3.632107 2.565129 45 H 4.112965 4.601918 3.798853 2.537827 3.069298 46 H 4.259631 7.385767 6.174263 2.651934 3.061315 47 H 4.434036 8.584138 6.758990 3.894316 2.513379 48 H 3.078356 7.834970 5.639195 3.746419 2.474089 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726980 2.457850 0.000000 39 H 6.291326 4.956958 4.302719 0.000000 40 H 4.746931 4.297682 4.956362 2.472530 0.000000 41 H 8.220919 8.792476 10.068827 7.338636 5.459860 42 H 11.094659 12.212300 13.880685 11.576596 9.511272 43 H 9.717271 11.122334 13.085515 11.532166 9.240424 44 H 5.987056 7.000663 8.946506 8.243233 6.076101 45 H 4.834284 5.445701 7.241005 6.599378 4.560335 46 H 5.818022 6.900155 8.476699 6.381205 4.040965 47 H 5.393558 7.007556 8.908168 7.554900 5.156727 48 H 6.714600 8.126154 9.937345 8.086493 5.700593 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472766 5.981086 4.535984 0.000000 45 H 4.538759 7.176218 6.086206 1.772237 0.000000 46 H 3.518037 6.437431 6.084154 4.762068 4.409458 47 H 4.912113 6.911085 6.007960 4.909361 4.851874 48 H 3.563566 5.173859 4.576177 4.425119 4.755303 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320468 0.0729779 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5052530395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4627986245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000036 -0.000014 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3666 3665. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000196 0.000001491 0.000000503 2 9 0.000000482 0.000001451 0.000000952 3 9 -0.000001370 -0.000000082 -0.000000506 4 8 -0.000000567 0.000000026 -0.000000415 5 7 0.000001600 -0.000000819 0.000000233 6 7 0.000001104 -0.000001134 0.000000098 7 7 0.000001493 -0.000001275 -0.000000402 8 7 -0.000001291 0.000000535 0.000000359 9 7 -0.000000836 -0.000002500 -0.000002382 10 6 0.000002133 -0.000001515 -0.000000717 11 6 0.000002129 -0.000000019 0.000000665 12 6 0.000000425 0.000000818 0.000000333 13 6 0.000000391 -0.000000388 0.000000223 14 6 -0.000000075 0.000001449 0.000000858 15 6 -0.000001240 0.000001464 0.000000193 16 6 -0.000000547 0.000000883 0.000000217 17 6 0.000000239 0.000001120 0.000000615 18 6 0.000000520 0.000000100 0.000000131 19 6 0.000000366 -0.000003092 -0.000001188 20 6 -0.000000530 -0.000000475 0.000000238 21 6 0.000000263 -0.000000494 -0.000001042 22 6 0.000001349 -0.000001592 -0.000000484 23 6 -0.000000035 -0.000001757 -0.000000863 24 6 -0.000000389 -0.000001492 -0.000000942 25 6 -0.000000255 -0.000001167 -0.000000721 26 6 -0.000000293 0.000001197 0.000000592 27 6 -0.000000602 0.000000017 -0.000000544 28 6 -0.000001051 0.000000361 -0.000000421 29 6 -0.000000465 0.000001014 0.000000701 30 6 -0.000000135 0.000001298 0.000000952 31 6 -0.000000251 0.000001517 0.000000698 32 1 0.000001847 -0.000001924 -0.000000609 33 1 0.000001522 0.000000031 0.000000562 34 1 -0.000000718 -0.000000246 -0.000000355 35 1 -0.000000369 0.000001683 0.000000792 36 1 0.000000397 0.000001168 0.000000665 37 1 0.000000775 -0.000000111 0.000000211 38 1 0.000000764 -0.000001378 -0.000000556 39 1 -0.000001002 -0.000002129 -0.000001402 40 1 -0.000000870 -0.000000825 -0.000000740 41 1 -0.000000869 -0.000000540 -0.000000365 42 1 -0.000000869 0.000000931 0.000000383 43 1 -0.000000065 0.000001829 0.000001182 44 1 0.000000750 0.000000495 0.000000926 45 1 0.000001205 0.000000300 0.000000562 46 1 -0.000001868 0.000000749 -0.000000049 47 1 -0.000001879 0.000001514 0.000000618 48 1 -0.000001508 0.000001513 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000990 RMS 0.000000215 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= -1.80D-10 DEPred=-1.56D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00088 0.00240 0.00336 0.00490 Eigenvalues --- 0.00647 0.00750 0.00858 0.01150 0.01416 Eigenvalues --- 0.01590 0.01608 0.01704 0.01805 0.01842 Eigenvalues --- 0.01921 0.01982 0.02044 0.02108 0.02122 Eigenvalues --- 0.02177 0.02203 0.02210 0.02253 0.02312 Eigenvalues --- 0.02334 0.02381 0.02474 0.02569 0.02751 Eigenvalues --- 0.03068 0.03322 0.03776 0.04097 0.04616 Eigenvalues --- 0.04648 0.04820 0.04906 0.05063 0.05256 Eigenvalues --- 0.05459 0.05525 0.05604 0.06229 0.06754 Eigenvalues --- 0.07443 0.07710 0.08010 0.08943 0.10331 Eigenvalues --- 0.11415 0.12028 0.12503 0.12911 0.13263 Eigenvalues --- 0.13832 0.14124 0.14168 0.14659 0.14904 Eigenvalues --- 0.15497 0.15716 0.15809 0.16022 0.16128 Eigenvalues --- 0.16742 0.17257 0.17377 0.18349 0.19186 Eigenvalues --- 0.19552 0.20142 0.20926 0.21357 0.21380 Eigenvalues --- 0.21624 0.22211 0.22497 0.22950 0.23378 Eigenvalues --- 0.24005 0.24156 0.25085 0.26079 0.26887 Eigenvalues --- 0.27108 0.27416 0.28336 0.29878 0.30242 Eigenvalues --- 0.30441 0.31651 0.32496 0.32549 0.33670 Eigenvalues --- 0.34154 0.34386 0.34559 0.34693 0.35006 Eigenvalues --- 0.35125 0.35374 0.35496 0.35540 0.35577 Eigenvalues --- 0.35686 0.35807 0.35829 0.36142 0.36722 Eigenvalues --- 0.36836 0.37332 0.37436 0.38909 0.39216 Eigenvalues --- 0.39636 0.41034 0.42307 0.43286 0.44053 Eigenvalues --- 0.44303 0.44554 0.45081 0.46106 0.46548 Eigenvalues --- 0.46950 0.47762 0.48722 0.49378 0.50341 Eigenvalues --- 0.50595 0.51029 0.51715 0.53343 0.57361 Eigenvalues --- 0.61370 0.63450 1.22461 Eigenvalue 1 is 1.73D-08 Eigenvector: D75 D76 D16 D14 D32 1 -0.29523 -0.25058 0.22143 0.19020 0.18774 D5 D15 D38 D35 D51 1 0.18754 0.18710 0.18089 0.17907 -0.16711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-2.38603501D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.15991 -0.03997 0.68119 0.51569 0.00300 Iteration 1 RMS(Cart)= 0.00005377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00001 0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65316 R6 1.84047 0.00000 0.00000 0.00001 0.00001 1.84048 R7 2.55542 0.00000 0.00000 0.00002 0.00002 2.55544 R8 2.54072 0.00000 0.00000 0.00001 0.00001 2.54073 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 -0.00001 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 0.00000 -0.00002 -0.00002 1.86166 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00001 0.00001 2.25652 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 A10 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12264 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90152 0.00000 0.00001 0.00000 0.00000 1.90152 A17 1.85948 0.00000 0.00000 0.00000 -0.00001 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 -0.00001 0.00000 1.92940 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91526 0.00000 0.00000 0.00001 0.00001 1.91527 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 -0.00001 0.00000 1.92670 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91493 A31 1.90247 0.00000 0.00000 0.00001 0.00001 1.90248 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 -0.00001 -0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00001 0.00001 2.14567 A41 2.15276 0.00000 0.00000 -0.00001 -0.00001 2.15275 A42 1.92598 0.00000 0.00000 0.00001 0.00001 1.92598 A43 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11007 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 -0.00001 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00001 2.11349 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 -0.00001 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 A58 2.09324 0.00000 0.00000 0.00000 0.00001 2.09324 A59 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 A71 2.10146 0.00000 0.00000 0.00001 0.00001 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00001 0.00001 2.11853 A80 2.08314 0.00000 0.00000 0.00000 -0.00001 2.08313 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14224 D1 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D2 3.12788 0.00000 0.00000 -0.00002 -0.00002 3.12785 D3 0.00813 0.00000 0.00000 0.00001 0.00001 0.00814 D4 -3.11271 0.00000 0.00000 0.00001 0.00001 -3.11269 D5 1.25631 0.00000 0.00001 0.00005 0.00006 1.25637 D6 -0.85772 0.00000 0.00001 0.00004 0.00005 -0.85767 D7 -2.95832 0.00000 0.00001 0.00004 0.00005 -2.95827 D8 0.00531 0.00000 0.00000 0.00001 0.00001 0.00532 D9 3.08617 0.00000 0.00000 -0.00002 -0.00002 3.08615 D10 -0.00646 0.00000 0.00000 -0.00001 0.00000 -0.00646 D11 -3.14112 0.00000 0.00000 -0.00001 -0.00001 -3.14113 D12 -3.08079 0.00000 0.00001 0.00002 0.00002 -3.08076 D13 0.06774 0.00000 0.00000 0.00001 0.00002 0.06776 D14 -1.58728 0.00000 -0.00001 0.00004 0.00003 -1.58725 D15 2.55415 0.00000 -0.00001 0.00004 0.00003 2.55417 D16 0.51008 0.00000 -0.00001 0.00005 0.00003 0.51011 D17 1.48036 0.00000 -0.00001 0.00001 0.00000 1.48036 D18 -0.66139 0.00000 -0.00002 0.00001 -0.00001 -0.66140 D19 -2.70546 0.00000 -0.00002 0.00002 0.00000 -2.70546 D20 -0.00264 0.00000 0.00000 -0.00001 -0.00001 -0.00265 D21 3.13203 0.00000 0.00000 0.00002 0.00002 3.13204 D22 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13559 0.00000 0.00001 -0.00002 -0.00002 -3.13561 D24 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D25 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.13605 0.00000 0.00000 0.00002 0.00002 -3.13603 D28 0.01504 0.00000 0.00000 0.00001 0.00001 0.01504 D29 -3.13661 0.00000 0.00000 -0.00002 -0.00003 -3.13663 D30 0.94803 0.00000 -0.00001 0.00004 0.00003 0.94806 D31 3.07058 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-0.00003 -3.13890 D50 2.04276 0.00000 0.00001 -0.00003 -0.00002 2.04274 D51 -1.06638 0.00000 0.00000 -0.00004 -0.00004 -1.06642 D52 -2.13160 0.00000 0.00001 -0.00002 -0.00001 -2.13161 D53 1.04245 0.00000 0.00000 -0.00003 -0.00003 1.04242 D54 1.00615 0.00000 0.00002 -0.00001 0.00001 1.00615 D55 3.10289 0.00000 0.00001 -0.00001 0.00001 3.10289 D56 -1.08933 0.00000 0.00001 0.00000 0.00002 -1.08932 D57 -1.13240 0.00000 0.00001 0.00000 0.00002 -1.13239 D58 0.96434 0.00000 0.00001 0.00000 0.00002 0.96435 D59 3.05530 0.00000 0.00001 0.00001 0.00003 3.05533 D60 3.08408 0.00000 0.00001 0.00000 0.00002 3.08410 D61 -1.10236 0.00000 0.00001 0.00000 0.00002 -1.10235 D62 0.98860 0.00000 0.00001 0.00001 0.00003 0.98863 D63 2.36902 0.00000 0.00001 0.00001 0.00002 2.36904 D64 -0.78774 0.00000 0.00001 -0.00001 0.00000 -0.78774 D65 -1.76549 0.00000 0.00001 0.00000 0.00001 -1.76548 D66 1.36093 0.00000 0.00001 -0.00002 -0.00001 1.36093 D67 0.30902 0.00000 0.00001 0.00000 0.00001 0.30903 D68 -2.84774 0.00000 0.00001 -0.00001 0.00000 -2.84775 D69 -0.01464 0.00000 0.00000 -0.00001 -0.00001 -0.01465 D70 3.13786 0.00000 0.00001 0.00002 0.00002 3.13789 D71 3.10412 0.00000 0.00000 -0.00002 -0.00001 3.10410 D72 -0.02656 0.00000 0.00001 0.00001 0.00002 -0.02654 D73 2.83220 0.00000 0.00001 -0.00004 -0.00003 2.83217 D74 -0.30739 0.00000 0.00001 -0.00003 -0.00002 -0.30741 D75 -0.32081 0.00000 0.00000 -0.00007 -0.00007 -0.32087 D76 2.82279 0.00000 0.00000 -0.00006 -0.00006 2.82273 D77 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D78 -0.02835 0.00000 0.00000 0.00000 -0.00001 -0.02835 D79 -0.01150 0.00000 0.00000 0.00000 -0.00001 -0.01150 D80 3.11125 0.00000 0.00000 -0.00001 -0.00001 3.11124 D81 -3.13572 0.00000 0.00000 -0.00001 -0.00001 -3.13573 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00001 0.00001 -3.11571 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00001 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13119 0.00000 0.00000 0.00001 0.00001 -3.13117 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D94 0.00260 0.00000 0.00000 0.00000 -0.00001 0.00260 D95 -0.00429 0.00000 0.00000 -0.00001 -0.00001 -0.00430 D96 3.14028 0.00000 0.00000 -0.00001 -0.00001 3.14027 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00001 0.00000 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 -0.00001 -3.10930 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D103 0.00159 0.00000 0.00001 0.00000 0.00001 0.00159 D104 3.13757 0.00000 0.00001 0.00001 0.00002 3.13759 D105 -0.02269 0.00000 0.00000 0.00001 0.00000 -0.02269 D106 3.10818 0.00000 0.00000 0.00000 0.00001 3.10819 D107 -3.13280 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 -0.00001 -0.00193 D109 3.13944 0.00000 0.00000 0.00001 0.00001 3.13945 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 -0.00001 0.00349 D112 -3.13616 0.00000 0.00000 -0.00001 -0.00002 -3.13617 D113 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D114 0.00030 0.00000 0.00000 -0.00001 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00001 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00001 -0.00001 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D121 3.13188 0.00000 0.00001 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00001 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.000110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992585 7.929269 6.676458 2 9 0 -2.010226 10.812008 2.836304 3 9 0 2.406693 9.473011 -0.004595 4 8 0 1.072756 8.393431 4.466367 5 7 0 1.119655 11.166120 5.085591 6 7 0 2.149031 10.902499 5.921981 7 7 0 2.709369 12.540142 4.466513 8 7 0 -0.511098 7.358997 6.486038 9 7 0 3.787739 4.282185 11.980656 10 6 0 3.073312 11.750986 5.511917 11 6 0 1.474161 12.137691 4.226499 12 6 0 -0.104113 10.395724 5.143567 13 6 0 -0.064848 9.168897 4.191221 14 6 0 -1.365210 8.318863 4.371080 15 6 0 -1.373240 7.103142 3.433140 16 6 0 -1.498686 7.859580 5.799569 17 6 0 -2.208926 7.238174 8.040461 18 6 0 -0.890681 7.009100 7.765425 19 6 0 2.996787 4.745250 11.270013 20 6 0 0.109847 6.431274 8.681862 21 6 0 -0.108018 6.401649 10.064639 22 6 0 0.832843 5.846560 10.917007 23 6 0 2.017076 5.317885 10.390742 24 6 0 2.250619 5.350133 9.011716 25 6 0 1.300381 5.904041 8.168131 26 6 0 0.060068 9.652964 2.749200 27 6 0 1.185087 9.327103 1.993846 28 6 0 1.309064 9.802149 0.698398 29 6 0 0.347698 10.602789 0.104281 30 6 0 -0.780327 10.934176 0.846532 31 6 0 -0.902592 10.458308 2.140670 32 1 0 4.042184 11.806907 5.987555 33 1 0 0.810062 12.515975 3.462733 34 1 0 0.910032 7.951523 5.318890 35 1 0 -2.220239 8.956019 4.134784 36 1 0 -2.757186 7.025044 8.945923 37 1 0 -1.010772 6.830022 10.486004 38 1 0 0.658677 5.829047 11.986657 39 1 0 3.169258 4.941032 8.607047 40 1 0 1.475206 5.925560 7.098973 41 1 0 1.959349 8.707888 2.426306 42 1 0 0.479516 10.957044 -0.910788 43 1 0 -1.564406 11.557409 0.433533 44 1 0 -0.944039 11.046246 4.897762 45 1 0 -0.211441 10.060769 6.175636 46 1 0 -0.493060 6.482682 3.614106 47 1 0 -2.269009 6.500631 3.600188 48 1 0 -1.365129 7.425109 2.389420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901223 0.000000 3 F 8.727646 5.419668 0.000000 4 O 4.650479 4.243984 4.788985 0.000000 5 N 5.469788 3.870509 5.516618 2.841380 0.000000 6 N 5.987115 5.179673 6.101977 3.093962 1.352279 7 N 7.658739 5.283807 5.430443 4.457994 2.190522 8 N 2.553282 5.243207 7.423670 2.767259 4.372047 9 N 9.349254 12.644135 13.133857 8.985434 10.101939 10 C 7.263387 5.820906 6.005452 4.045809 2.083410 11 C 6.607945 3.978823 5.086481 3.773346 1.344494 12 C 4.095903 3.021592 5.801647 2.419255 1.447232 13 C 4.035433 2.884460 4.879126 1.403993 2.488342 14 C 2.848666 2.997892 5.891167 2.440967 3.846031 15 C 3.718048 3.810203 5.632245 2.952169 5.045087 16 C 1.733645 4.214194 7.179377 2.945292 4.277696 17 C 1.718208 6.316250 9.540511 4.987806 5.936284 18 C 2.539796 6.325482 8.792994 4.081084 5.338893 19 C 8.192149 11.532701 12.239964 7.956176 9.110339 20 C 3.986317 7.606319 9.485895 4.748438 6.030892 21 C 4.704691 8.678622 10.823424 6.058224 6.999877 22 C 6.078967 9.901337 11.615056 6.939371 7.898443 23 C 6.761060 10.172221 11.201781 6.741584 7.946814 24 C 6.292580 9.280226 9.915460 5.595465 7.107690 25 C 4.975560 7.967222 8.986374 4.466759 6.101163 26 C 5.264330 2.374256 3.622488 2.358097 2.978437 27 C 6.429132 3.622803 2.346780 2.645320 3.597937 28 C 7.599280 4.075309 1.344366 4.029629 4.598234 29 C 7.842111 3.614904 2.351109 4.943153 5.072150 30 C 6.921820 2.342386 3.607841 4.795050 4.651167 31 C 5.597989 1.354940 4.065014 3.684370 3.641846 32 H 8.062174 6.895787 6.635342 4.773189 3.124952 33 H 6.769492 3.354094 4.881724 4.251077 2.133453 34 H 4.132059 4.782626 5.735365 0.973940 3.229862 35 H 2.847953 2.274830 6.229786 3.357123 4.116246 36 H 2.454284 7.226790 10.619320 6.050403 6.861529 37 H 4.432670 8.681763 11.345356 6.559068 7.246028 38 H 6.777969 10.755552 12.654017 7.956274 8.736221 39 H 7.115128 9.726093 9.761184 5.784429 7.439976 40 H 4.914726 7.361790 7.994545 3.630836 5.625264 41 H 6.572038 4.511424 2.587432 2.246504 3.717498 42 H 8.876329 4.501173 2.595679 5.986471 6.034075 43 H 7.360516 2.554934 4.506251 5.764471 5.385065 44 H 4.132293 2.332644 6.142928 3.360207 2.075688 45 H 3.539616 3.866668 6.737606 2.711232 2.044949 46 H 4.209304 4.652937 5.517756 2.613254 5.167273 47 H 3.468141 4.386166 6.609969 3.937049 5.954515 48 H 4.613186 3.476627 4.914453 3.345839 5.238192 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466638 6.426053 0.000000 9 N 9.122580 11.216911 7.624802 0.000000 10 C 1.319992 1.359445 5.752085 9.906462 0.000000 11 C 2.203590 1.321103 5.646476 11.277791 2.087852 12 C 2.437090 3.601752 3.345082 9.963316 3.473968 13 C 3.301843 4.374627 2.956529 9.969838 4.273110 14 C 4.629294 5.867751 2.474651 10.037594 5.725510 15 C 5.747681 6.877247 3.182599 10.375623 6.759851 16 C 4.751861 6.433695 1.302749 8.885376 6.010737 17 C 6.075115 8.066821 2.305092 7.760348 7.393311 18 C 5.272256 7.378049 1.379617 6.862350 6.578528 19 C 8.199503 10.350390 6.482542 1.159762 9.068731 20 C 5.636228 7.864157 2.463308 5.387719 6.865131 21 C 6.520240 8.772558 3.726308 4.831168 7.711261 22 C 7.228081 9.483368 4.871050 3.508565 8.312458 23 C 7.153681 9.366790 5.079815 2.595332 8.142688 24 C 6.354963 8.518542 4.247548 3.509680 7.341413 25 C 5.545266 7.728199 2.868412 4.832465 6.662247 26 C 3.998955 4.278289 4.421818 11.311966 4.594991 27 C 4.340657 4.331412 5.189438 11.487444 4.670912 28 C 5.403900 4.863759 6.540547 12.802468 5.484569 29 C 6.097562 5.325401 7.210169 13.886404 6.163591 30 C 5.860233 5.278387 6.682696 13.750816 6.106024 31 C 4.879347 4.773871 5.351750 12.528729 5.370674 32 H 2.099115 2.151185 6.384730 9.623069 1.080774 33 H 3.231725 2.148377 6.122113 12.215436 3.147485 34 H 3.256853 5.001958 1.932080 8.131689 4.376409 35 H 5.106210 6.103853 3.316630 10.931525 6.142477 36 H 6.946211 8.964633 3.347756 7.718091 8.253584 37 H 6.884746 9.092810 4.065614 5.634818 8.101677 38 H 8.046202 10.285752 5.828030 3.490537 9.100664 39 H 6.617366 8.666141 4.887766 3.492540 7.480943 40 H 5.158418 7.225351 2.525042 5.646177 6.245661 41 H 4.131833 4.405809 4.940045 10.687164 4.474635 42 H 7.033989 6.032729 8.284944 14.889171 6.972034 43 H 6.658947 5.957839 7.441030 14.659822 6.880107 44 H 3.261406 3.970528 4.038052 10.877024 4.124676 45 H 2.518864 4.195179 2.736004 9.115028 3.753260 46 H 5.642846 6.904707 3.002706 9.652285 6.638955 47 H 6.654791 7.874672 3.486427 10.575346 7.730545 48 H 6.076228 6.861444 4.185214 11.332336 6.939954 11 12 13 14 15 11 C 0.000000 12 C 2.523175 0.000000 13 C 3.344179 1.553579 0.000000 14 C 4.760923 2.549598 1.563921 0.000000 15 C 5.838132 3.921394 2.560062 1.535504 0.000000 16 C 5.441930 2.967692 2.521306 1.506431 2.487553 17 C 7.219190 4.774134 4.810552 3.917154 4.684444 18 C 6.664752 4.354544 4.256954 3.669092 4.360092 19 C 10.323646 8.892513 8.891094 8.910275 9.277574 20 C 7.367144 5.318099 5.262220 4.931696 5.495457 21 C 8.336027 6.337949 6.492808 6.137821 6.787463 22 C 9.206113 7.409817 7.555129 7.334363 7.902789 23 C 9.208822 7.603732 7.589385 7.528749 7.942897 24 C 8.340992 6.779774 6.571265 6.589619 6.879383 25 C 7.377334 5.594266 5.323433 5.230137 5.568324 26 C 3.218065 2.512298 1.526221 2.538058 3.003953 27 C 3.601070 3.567173 2.532948 3.629298 3.682744 28 C 4.234325 4.702013 3.806370 4.779171 4.685958 29 C 4.540652 5.063735 4.350784 5.133805 5.127422 30 C 4.237374 4.383116 3.849035 4.427685 4.660355 31 C 3.580498 3.107873 2.563037 3.125056 3.626172 32 H 3.131370 4.460441 5.201310 6.634709 7.614280 33 H 1.080492 2.855938 3.535406 4.813799 5.836647 34 H 4.362976 2.652046 1.924585 2.491989 3.080444 35 H 4.876479 2.751069 2.166614 1.092190 2.154730 36 H 8.143490 5.732207 5.869581 4.953862 5.684381 37 H 8.574826 6.486747 6.781548 6.303536 7.067451 38 H 10.034145 8.262219 8.511575 8.263916 8.883393 39 H 8.593862 7.243226 6.916198 7.065023 7.216531 40 H 6.844099 5.128375 4.620176 4.608390 4.789434 41 H 3.903800 3.806596 2.724854 3.871199 3.833415 42 H 5.364230 6.108266 5.433627 6.185560 6.095488 43 H 4.894507 5.066200 4.698285 5.102170 5.373516 44 H 2.736702 1.090447 2.190118 2.809519 4.228167 45 H 3.309682 1.090358 2.180557 2.760769 4.197454 46 H 6.018647 4.219292 2.780680 2.169151 1.091987 47 H 6.795589 4.715987 3.511024 2.171887 1.092395 48 H 5.800418 4.242645 2.824538 2.173884 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735251 6.613934 5.702593 0.000000 20 C 3.596534 2.537556 1.474719 4.227958 0.000000 21 C 4.717027 3.034943 2.503585 3.719732 1.400148 22 C 5.972978 4.411742 3.775514 2.453600 2.420844 23 C 6.316619 5.202924 4.267030 1.435571 2.792387 24 C 5.538277 4.939188 3.764728 2.454090 2.420862 25 C 4.155598 3.756520 2.486781 3.720520 1.399738 26 C 3.866612 6.243155 5.749474 10.262272 6.751166 27 C 4.882600 7.241857 6.556910 10.503471 7.366921 28 C 6.138320 8.535579 7.910933 11.839750 8.748521 29 C 6.585638 8.991102 8.552270 12.884177 9.541122 30 C 5.873820 8.213035 7.955469 12.697180 9.080801 31 C 4.527279 6.847139 6.598110 11.453782 7.747854 32 H 6.805731 8.010251 7.107245 8.880553 7.184706 33 H 5.698520 7.610852 7.192452 11.230297 8.046938 34 H 2.457932 4.200442 3.180607 7.074645 3.776379 35 H 2.119982 4.266782 4.328946 9.790783 5.699084 36 H 3.489960 1.079757 2.208545 6.611132 2.939757 37 H 4.822937 2.753696 2.729109 4.584918 2.160952 38 H 6.859836 5.077523 4.648853 2.674875 3.403757 39 H 6.179771 5.875605 4.633394 2.675718 3.403882 40 H 3.777952 4.022708 2.686194 4.594117 2.150695 41 H 4.904746 7.145160 6.286076 9.746278 6.909097 42 H 7.650912 10.058955 9.630181 13.903056 10.613114 43 H 6.517100 8.771348 8.654343 13.588204 9.854710 44 H 3.357935 5.096853 4.952261 9.789702 6.060368 45 H 2.577530 3.928684 3.507347 8.031199 4.422401 46 H 2.771891 4.807035 4.203412 8.591311 5.103753 47 H 2.697668 4.501511 4.416733 9.467639 5.611344 48 H 3.440307 5.716748 5.412910 10.250507 6.538967 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407678 1.399592 0.000000 24 C 2.788818 2.426245 1.399034 0.000000 25 C 2.414114 2.788946 2.407744 1.386147 0.000000 26 C 8.007181 9.044278 9.000886 7.907716 6.705043 27 C 8.681480 9.584417 9.342050 8.136470 7.060626 28 C 10.064690 10.967837 10.702870 9.477248 8.425688 29 C 10.819703 11.822527 11.684534 10.514462 9.381445 30 C 10.294139 11.397396 11.421915 10.345937 9.123454 31 C 8.937400 10.064992 10.149488 9.124006 7.869227 32 H 7.941260 8.374074 8.099169 7.351544 6.864126 33 H 9.045054 10.002391 10.063135 9.176912 8.130120 34 H 5.095161 5.981283 5.821106 4.711833 3.530259 35 H 6.793339 8.061551 8.386171 7.534949 6.162566 36 H 2.942488 4.261726 5.272141 5.280887 4.280825 37 H 1.084442 2.133513 3.385778 3.873018 3.401677 38 H 2.147056 1.083878 2.157192 3.407919 3.872797 39 H 3.872792 3.408039 2.156643 1.083982 2.147728 40 H 3.395354 3.872500 3.390964 2.142654 1.083570 41 H 8.242383 9.030406 8.656079 7.397769 6.423733 42 H 11.897765 12.889478 12.723553 11.533878 10.422736 43 H 11.020940 12.176363 12.284327 11.254773 9.999578 44 H 6.997702 8.150176 8.470842 7.718560 6.494229 45 H 5.340805 6.428895 6.725203 6.024549 4.851189 46 H 6.462523 7.449499 7.319859 6.159922 4.928529 47 H 6.816803 7.974029 8.116713 7.143901 5.827741 48 H 7.844538 8.946655 8.938728 7.825214 6.543095 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405833 1.385361 0.000000 29 C 2.824977 2.428797 1.385000 0.000000 30 C 2.442932 2.786013 2.380963 1.390393 0.000000 31 C 1.394849 2.378989 2.720683 2.393947 1.384266 32 H 5.566297 5.501103 6.282052 7.050677 7.102703 33 H 3.044414 3.530889 3.905817 3.892719 3.446148 34 H 3.196975 3.608849 4.993294 5.876869 5.635204 35 H 2.757785 4.039501 4.998066 5.054811 4.098666 36 H 7.296730 8.316993 9.605643 10.030713 9.208118 37 H 8.305048 9.119975 10.488679 11.129213 10.479342 38 H 10.015552 10.600461 11.984712 12.809223 12.338374 39 H 8.135339 8.179791 9.467709 10.597817 10.570837 40 H 5.900566 6.141416 7.484845 8.489610 8.322661 41 H 2.145856 1.081633 2.146146 3.402921 3.867540 42 H 3.907951 3.404620 2.147420 1.083161 2.162383 43 H 3.410006 3.868921 3.377561 2.162370 1.083405 44 H 2.750597 3.990157 4.925333 4.984245 4.056085 45 H 3.461284 4.469443 5.690251 6.121093 5.430085 46 H 3.332371 3.678607 4.771568 5.477320 5.249551 47 H 4.010733 4.743423 5.667716 5.991346 5.427257 48 H 2.669075 3.205879 3.957421 4.272387 3.877635 31 32 33 34 35 31 C 0.000000 32 H 6.408437 0.000000 33 H 2.985805 4.162224 0.000000 34 H 4.435163 5.012133 4.928442 0.000000 35 H 2.823041 7.125888 4.723100 3.494241 0.000000 36 H 7.844635 8.823242 8.540548 5.240441 5.211913 37 H 9.100591 8.398678 9.218016 5.625506 6.805929 38 H 10.991410 9.119877 10.834906 7.001942 8.928495 39 H 9.425197 7.400269 9.455662 4.997913 8.072666 40 H 7.126325 6.512670 7.556337 2.755475 5.623737 41 H 3.366937 5.159905 4.110544 3.168627 4.522104 42 H 3.386792 7.810378 4.654806 6.930180 6.062226 43 H 2.135494 7.895774 3.966485 6.556826 4.571280 44 H 2.819387 5.160298 2.701163 3.632112 2.565127 45 H 4.112989 4.601923 3.798861 2.537841 3.069336 46 H 4.259617 7.385735 6.174275 2.651877 3.061314 47 H 4.434016 8.584127 6.758990 3.894269 2.513384 48 H 3.078329 7.834907 5.639182 3.746367 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.727006 2.457838 0.000000 39 H 6.291318 4.956956 4.302715 0.000000 40 H 4.746918 4.297687 4.956358 2.472528 0.000000 41 H 8.220893 8.792424 10.068753 7.338573 5.459814 42 H 11.094667 12.212294 13.880654 11.576541 9.511231 43 H 9.717296 11.122358 13.085522 11.532144 9.240403 44 H 5.987085 7.000675 8.946524 8.243279 6.076142 45 H 4.834350 5.445725 7.241032 6.599439 4.560404 46 H 5.817964 6.900120 8.476636 6.381122 4.040886 47 H 5.393534 7.007576 8.908155 7.554848 5.156680 48 H 6.714582 8.126153 9.937312 8.086420 5.700530 41 42 43 44 45 41 H 0.000000 42 H 4.287750 0.000000 43 H 4.950531 2.518979 0.000000 44 H 4.472770 5.981113 4.536020 0.000000 45 H 4.538733 7.176221 6.086229 1.772238 0.000000 46 H 3.518056 6.437429 6.084133 4.762066 4.409473 47 H 4.912127 6.911072 6.007926 4.909364 4.851917 48 H 3.563570 5.173843 4.576145 4.425124 4.755327 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774409 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320454 0.0729778 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5043409849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4618865039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000016 0.000012 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2931 914. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000002689 0.000001100 -0.000000971 2 9 0.000001384 0.000001864 0.000000543 3 9 -0.000001175 0.000000290 -0.000000656 4 8 -0.000005215 0.000000864 0.000001641 5 7 0.000004306 -0.000001938 0.000001382 6 7 -0.000004604 0.000001295 -0.000004247 7 7 0.000002345 0.000001129 -0.000001763 8 7 -0.000000593 0.000000078 0.000001313 9 7 0.000000458 -0.000003674 -0.000000657 10 6 0.000004877 -0.000005019 0.000002270 11 6 -0.000002663 -0.000004097 0.000001906 12 6 0.000002176 0.000002120 0.000001994 13 6 0.000004250 -0.000001370 -0.000000833 14 6 -0.000000160 0.000001281 0.000002363 15 6 -0.000000252 0.000002718 -0.000000654 16 6 -0.000002027 0.000001010 0.000000691 17 6 -0.000000393 0.000001636 0.000002706 18 6 -0.000001297 -0.000001724 -0.000001604 19 6 0.000002710 -0.000003268 -0.000001161 20 6 0.000002001 -0.000000037 0.000000279 21 6 -0.000002182 0.000000684 -0.000001253 22 6 0.000001259 -0.000001332 -0.000000266 23 6 -0.000002525 -0.000000716 -0.000001487 24 6 -0.000000219 -0.000002168 -0.000001742 25 6 -0.000000871 -0.000000070 -0.000001488 26 6 -0.000001185 0.000001136 -0.000002204 27 6 -0.000002554 -0.000000143 0.000001279 28 6 0.000000663 -0.000002210 0.000001845 29 6 -0.000000916 0.000001631 -0.000001431 30 6 -0.000001524 0.000001932 0.000003247 31 6 0.000000034 0.000001269 0.000001876 32 1 0.000003462 -0.000000920 0.000000533 33 1 0.000000574 0.000000700 -0.000000053 34 1 0.000002163 0.000000477 -0.000001741 35 1 -0.000000423 0.000001892 0.000000381 36 1 0.000000589 0.000001195 0.000001527 37 1 0.000000498 -0.000000276 -0.000000825 38 1 0.000000663 -0.000001734 0.000000187 39 1 -0.000001023 -0.000002159 -0.000001693 40 1 -0.000001295 -0.000000870 -0.000000470 41 1 -0.000000717 0.000000492 -0.000001478 42 1 -0.000000753 0.000001390 -0.000000178 43 1 0.000000107 0.000001801 0.000000530 44 1 0.000002020 0.000000331 0.000000461 45 1 0.000001126 -0.000000017 -0.000001531 46 1 -0.000001356 0.000000200 -0.000000123 47 1 -0.000002371 0.000001960 0.000000813 48 1 -0.000002063 0.000001266 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005215 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004585 RMS 0.000000948 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 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 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= 6.40D-10 DEPred=-7.00D-11 R=-9.15D+00 Trust test=-9.15D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00174 0.00288 0.00382 0.00420 Eigenvalues --- 0.00558 0.00796 0.00877 0.01010 0.01427 Eigenvalues --- 0.01538 0.01608 0.01765 0.01836 0.01899 Eigenvalues --- 0.01919 0.01995 0.02043 0.02073 0.02107 Eigenvalues --- 0.02160 0.02198 0.02226 0.02297 0.02328 Eigenvalues --- 0.02371 0.02429 0.02489 0.02609 0.02766 Eigenvalues --- 0.03127 0.03342 0.03681 0.04279 0.04456 Eigenvalues --- 0.04630 0.04716 0.04993 0.05127 0.05210 Eigenvalues --- 0.05514 0.05636 0.05810 0.06287 0.07276 Eigenvalues --- 0.07523 0.07747 0.07970 0.08994 0.11063 Eigenvalues --- 0.11474 0.12285 0.12540 0.12967 0.13691 Eigenvalues --- 0.13857 0.14143 0.14517 0.14761 0.15069 Eigenvalues --- 0.15343 0.15722 0.15813 0.16008 0.16538 Eigenvalues --- 0.17074 0.17318 0.17800 0.18416 0.19170 Eigenvalues --- 0.19667 0.19998 0.20946 0.21171 0.21500 Eigenvalues --- 0.21926 0.22275 0.22606 0.23009 0.23432 Eigenvalues --- 0.24093 0.24416 0.24973 0.25887 0.26944 Eigenvalues --- 0.27305 0.27609 0.28176 0.29946 0.30066 Eigenvalues --- 0.30746 0.31403 0.32606 0.33298 0.33649 Eigenvalues --- 0.34339 0.34485 0.34678 0.34896 0.35010 Eigenvalues --- 0.35283 0.35383 0.35505 0.35544 0.35629 Eigenvalues --- 0.35725 0.35845 0.36072 0.36238 0.36655 Eigenvalues --- 0.36910 0.37306 0.37567 0.38767 0.39040 Eigenvalues --- 0.39963 0.40199 0.42626 0.43202 0.43664 Eigenvalues --- 0.44495 0.44866 0.45838 0.46228 0.46615 Eigenvalues --- 0.46966 0.47861 0.48861 0.49538 0.49944 Eigenvalues --- 0.50522 0.51006 0.51349 0.53528 0.57347 Eigenvalues --- 0.60555 0.63102 1.24889 Eigenvalue 1 is 1.18D-06 Eigenvector: D73 D74 D75 D6 D7 1 -0.34741 -0.28983 -0.27413 -0.25917 -0.23402 D5 D76 D16 D14 D62 1 -0.22845 -0.21655 0.14687 0.13125 0.12567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-4.43822254D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01781 0.08455 0.04357 0.28307 0.57100 Iteration 1 RMS(Cart)= 0.00005263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 -0.00001 0.00000 -0.00001 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65316 0.00000 -0.00001 0.00000 -0.00001 2.65315 R6 1.84048 0.00000 -0.00001 0.00000 -0.00001 1.84047 R7 2.55544 0.00000 -0.00002 0.00000 -0.00002 2.55542 R8 2.54073 0.00000 -0.00001 0.00000 -0.00001 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00002 0.00000 0.00002 1.86167 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25652 0.00000 -0.00001 0.00000 -0.00001 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 -0.00001 0.00000 -0.00001 2.00928 A10 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 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0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.694500D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992562 7.929276 6.676438 2 9 0 -2.010213 10.812049 2.836340 3 9 0 2.406621 9.473005 -0.004668 4 8 0 1.072767 8.393415 4.466316 5 7 0 1.119675 11.166064 5.085613 6 7 0 2.149008 10.902447 5.922044 7 7 0 2.709411 12.540083 4.466596 8 7 0 -0.511087 7.358967 6.486018 9 7 0 3.787739 4.282246 11.980707 10 6 0 3.073315 11.750927 5.512018 11 6 0 1.474209 12.137631 4.226534 12 6 0 -0.104102 10.395689 5.143554 13 6 0 -0.064838 9.168876 4.191192 14 6 0 -1.365199 8.318842 4.371059 15 6 0 -1.373243 7.103134 3.433106 16 6 0 -1.498672 7.859555 5.799546 17 6 0 -2.208911 7.238198 8.040455 18 6 0 -0.890672 7.009093 7.765411 19 6 0 2.996796 4.745303 11.270049 20 6 0 0.109858 6.431288 8.681860 21 6 0 -0.108034 6.401650 10.064632 22 6 0 0.832828 5.846576 10.917015 23 6 0 2.017080 5.317927 10.390766 24 6 0 2.250644 5.350184 9.011742 25 6 0 1.300410 5.904082 8.168144 26 6 0 0.060052 9.652959 2.749174 27 6 0 1.185047 9.327087 1.993793 28 6 0 1.309009 9.802148 0.698350 29 6 0 0.347648 10.602820 0.104263 30 6 0 -0.780353 10.934222 0.846547 31 6 0 -0.902603 10.458336 2.140679 32 1 0 4.042164 11.806864 5.987708 33 1 0 0.810136 12.515920 3.462747 34 1 0 0.910087 7.951522 5.318851 35 1 0 -2.220227 8.956004 4.134769 36 1 0 -2.757167 7.025101 8.945928 37 1 0 -1.010809 6.829996 10.485977 38 1 0 0.658642 5.829047 11.986663 39 1 0 3.169294 4.941099 8.607085 40 1 0 1.475247 5.925608 7.098990 41 1 0 1.959314 8.707858 2.426223 42 1 0 0.479453 10.957092 -0.910803 43 1 0 -1.564427 11.557476 0.433569 44 1 0 -0.944013 11.046225 4.897742 45 1 0 -0.211453 10.060715 6.175612 46 1 0 -0.493065 6.482664 3.614049 47 1 0 -2.269015 6.500627 3.600164 48 1 0 -1.365154 7.425111 2.389390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901197 0.000000 3 F 8.727625 5.419667 0.000000 4 O 4.650480 4.243981 4.788985 0.000000 5 N 5.469736 3.870498 5.516669 2.841357 0.000000 6 N 5.987036 5.179658 6.102096 3.093975 1.352271 7 N 7.658684 5.283814 5.430547 4.457965 2.190519 8 N 2.553278 5.243215 7.423691 2.767287 4.372014 9 N 9.349256 12.644129 13.133951 8.985480 10.101872 10 C 7.263316 5.820911 6.005600 4.045809 2.083410 11 C 6.607899 3.978820 5.086521 3.773301 1.344490 12 C 4.095867 3.021564 5.801660 2.419250 1.447227 13 C 4.035421 2.884463 4.879123 1.403986 2.488337 14 C 2.848656 2.997913 5.891155 2.440965 3.846018 15 C 3.718052 3.810238 5.632224 2.952171 5.045079 16 C 1.733640 4.214200 7.179375 2.945302 4.277667 17 C 1.718209 6.316225 9.540519 4.987826 5.936220 18 C 2.539792 6.325471 8.793015 4.081111 5.338840 19 C 8.192152 11.532692 12.240045 7.956217 9.110268 20 C 3.986314 7.606305 9.485933 4.748469 6.030823 21 C 4.704679 8.678600 10.823470 6.058264 6.999824 22 C 6.078959 9.901319 11.615118 6.939415 7.898385 23 C 6.761057 10.172208 11.201851 6.741622 7.946741 24 C 6.292580 9.280219 9.915525 5.595494 7.107604 25 C 4.975561 7.967214 8.986422 4.466782 6.101075 26 C 5.264308 2.374255 3.622487 2.358096 2.978462 27 C 6.429110 3.622801 2.346781 2.645320 3.597980 28 C 7.599256 4.075309 1.344366 4.029628 4.598281 29 C 7.842086 3.614904 2.351110 4.943154 5.072190 30 C 6.921792 2.342384 3.607842 4.795048 4.651187 31 C 5.597962 1.354939 4.065015 3.684368 3.641857 32 H 8.062097 6.895799 6.635545 4.773215 3.124954 33 H 6.769462 3.354092 4.881707 4.251019 2.133453 34 H 4.132094 4.782638 5.735362 0.973936 3.229800 35 H 2.847938 2.274846 6.229763 3.357117 4.116237 36 H 2.454288 7.226754 10.619327 6.050422 6.861451 37 H 4.432646 8.681734 11.345393 6.559107 7.245990 38 H 6.777961 10.755534 12.654085 7.956325 8.736177 39 H 7.115130 9.726091 9.761256 5.784452 7.439885 40 H 4.914728 7.361788 7.994588 3.630846 5.625167 41 H 6.572031 4.511426 2.587423 2.246513 3.717543 42 H 8.876304 4.501173 2.595683 5.986473 6.034116 43 H 7.360490 2.554936 4.506250 5.764470 5.385083 44 H 4.132273 2.332595 6.142914 3.360198 2.075684 45 H 3.539551 3.866623 6.737623 2.711236 2.044944 46 H 4.209322 4.652972 5.517738 2.613266 5.167268 47 H 3.468143 4.386201 6.609948 3.937051 5.954500 48 H 4.613179 3.476667 4.914434 3.345847 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466590 6.426013 0.000000 9 N 9.122494 11.216796 7.624809 0.000000 10 C 1.319993 1.359449 5.752037 9.906337 0.000000 11 C 2.203585 1.321106 5.646441 11.277707 2.087858 12 C 2.437079 3.601744 3.345075 9.963296 3.473963 13 C 3.301853 4.374625 2.956541 9.969856 4.273122 14 C 4.629278 5.867746 2.474655 10.037610 5.725504 15 C 5.747682 6.877251 3.182615 10.375675 6.759862 16 C 4.751817 6.433666 1.302750 8.885383 6.010699 17 C 6.075018 8.066743 2.305095 7.760350 7.393215 18 C 5.272178 7.377983 1.379616 6.862357 6.578447 19 C 8.199410 10.350273 6.482548 1.159762 9.068601 20 C 5.636132 7.864065 2.463308 5.387724 6.865023 21 C 6.520157 8.772478 3.726310 4.831176 7.711163 22 C 7.227995 9.483276 4.871054 3.508571 8.312348 23 C 7.153583 9.366678 5.079815 2.595338 8.142561 24 C 6.354856 8.518419 4.247546 3.509687 7.341278 25 C 5.545155 7.728083 2.868407 4.832472 6.662117 26 C 3.999007 4.278332 4.421833 11.312003 4.595055 27 C 4.340753 4.331488 5.189456 11.487509 4.671024 28 C 5.404002 4.863855 6.540565 12.802538 5.484699 29 C 6.097642 5.325491 7.210188 13.886461 6.163702 30 C 5.860276 5.278447 6.682709 13.750846 6.106095 31 C 4.879373 4.773909 5.351761 12.528748 5.370721 32 H 2.099124 2.151190 6.384684 9.622923 1.080776 33 H 3.231720 2.148382 6.122088 12.215365 3.147492 34 H 3.256797 5.001880 1.932132 8.131715 4.376340 35 H 5.106193 6.103856 3.316634 10.931533 6.142474 36 H 6.946095 8.964537 3.347760 7.718091 8.253465 37 H 6.884678 9.092749 4.065612 5.634830 8.101598 38 H 8.046129 10.285673 5.828037 3.490541 9.100568 39 H 6.617258 8.666008 4.887762 3.492547 7.480802 40 H 5.158303 7.225230 2.525029 5.646186 6.245530 41 H 4.131945 4.405873 4.940074 10.687252 4.474751 42 H 7.034074 6.032826 8.284964 14.889235 6.972154 43 H 6.658980 5.957895 7.441045 14.659844 6.880169 44 H 3.261387 3.970517 4.038059 10.877006 4.124665 45 H 2.518847 4.195170 2.735978 9.115008 3.753249 46 H 5.642860 6.904709 3.002738 9.652361 6.638972 47 H 6.654778 7.874672 3.486432 10.575395 7.730545 48 H 6.076252 6.861472 4.185232 11.332399 6.939992 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344162 1.553578 0.000000 14 C 4.760911 2.549589 1.563921 0.000000 15 C 5.838123 3.921386 2.560060 1.535503 0.000000 16 C 5.441904 2.967680 2.521309 1.506431 2.487558 17 C 7.219128 4.774097 4.810550 3.917155 4.684469 18 C 6.664699 4.354521 4.256959 3.669093 4.360113 19 C 10.323559 8.892489 8.891108 8.910288 9.277622 20 C 7.367071 5.318070 5.262225 4.931700 5.495489 21 C 8.335967 6.337931 6.492819 6.137822 6.787487 22 C 9.206046 7.409799 7.555143 7.334368 7.902822 23 C 9.208736 7.603704 7.589394 7.528756 7.942940 24 C 8.340893 6.779736 6.571268 6.589627 6.879431 25 C 7.377237 5.594223 5.323432 5.230143 5.568369 26 C 3.218078 2.512300 1.526221 2.538055 3.003949 27 C 3.601098 3.567186 2.532944 3.629285 3.682721 28 C 4.234366 4.702022 3.806368 4.779161 4.685941 29 C 4.540694 5.063737 4.350785 5.133804 5.127423 30 C 4.237400 4.383105 3.849034 4.427691 4.660370 31 C 3.580511 3.107859 2.563037 3.125064 3.626190 32 H 3.131378 4.460441 5.201337 6.634713 7.614309 33 H 1.080494 2.855928 3.535380 4.813789 5.836632 34 H 4.362900 2.652030 1.924589 2.492019 3.080486 35 H 4.876477 2.751058 2.166610 1.092191 2.154726 36 H 8.143414 5.732160 5.869576 4.953864 5.684413 37 H 8.574784 6.486738 6.781559 6.303529 7.067458 38 H 10.034091 8.262212 8.511595 8.263924 8.883423 39 H 8.593754 7.243184 6.916200 7.065033 7.216585 40 H 6.843993 5.128323 4.620167 4.608395 4.789485 41 H 3.903817 3.806619 2.724857 3.871190 3.833391 42 H 5.364275 6.108269 5.433629 6.185561 6.095491 43 H 4.894535 5.066188 4.698288 5.102183 5.373540 44 H 2.736692 1.090445 2.190114 2.809521 4.228163 45 H 3.309674 1.090355 2.180549 2.760735 4.197425 46 H 6.018634 4.219294 2.780685 2.169155 1.091988 47 H 6.795578 4.715973 3.511020 2.171881 1.092396 48 H 5.800424 4.242641 2.824540 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613938 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717024 3.034928 2.503583 3.719742 1.400147 22 C 5.972978 4.411732 3.775514 2.453608 2.420845 23 C 6.316620 5.202922 4.267031 1.435576 2.792387 24 C 5.538277 4.939192 3.764729 2.454093 2.420861 25 C 4.155598 3.756527 2.486782 3.720524 1.399736 26 C 3.866612 6.243150 5.749482 10.262303 6.751179 27 C 4.882597 7.241860 6.556926 10.503528 7.366948 28 C 6.138317 8.535579 7.910948 11.839810 8.748548 29 C 6.585639 8.991096 8.552280 12.884225 9.541142 30 C 5.873820 8.213020 7.955469 12.697203 9.080806 31 C 4.527280 6.847123 6.598108 11.453796 7.747855 32 H 6.805696 8.010144 7.107159 8.880403 7.184588 33 H 5.698504 7.610808 7.192413 11.230223 8.046880 34 H 2.457975 4.200489 3.180654 7.074669 3.776415 35 H 2.119982 4.266775 4.328942 9.790788 5.699082 36 H 3.489964 1.079758 2.208547 6.611134 2.939758 37 H 4.822928 2.753662 2.729100 4.584932 2.160949 38 H 6.859839 5.077511 4.648855 2.674883 3.403759 39 H 6.179771 5.875612 4.633394 2.675718 3.403880 40 H 3.777949 4.022718 2.686192 4.594122 2.150692 41 H 4.904752 7.145180 6.286108 9.746357 6.909143 42 H 7.650914 10.058951 9.630193 13.903110 10.613137 43 H 6.517105 8.771331 8.654342 13.588221 9.854712 44 H 3.357940 5.096831 4.952252 9.789682 6.060350 45 H 2.577491 3.928623 3.507306 8.031173 4.422359 46 H 2.771908 4.807081 4.203453 8.591384 5.103809 47 H 2.697665 4.501533 4.416746 9.467684 5.611371 48 H 3.440310 5.716765 5.412929 10.250565 6.539001 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007196 9.044301 9.000911 7.907739 6.705059 27 C 8.681514 9.584462 9.342098 8.136514 7.060658 28 C 10.064722 10.967881 10.702922 9.477296 8.425724 29 C 10.819724 11.822557 11.684573 10.514502 9.381475 30 C 10.294140 11.397405 11.421932 10.345958 9.123469 31 C 8.937397 10.064995 10.149497 9.124017 7.869233 32 H 7.941145 8.373945 8.099024 7.351397 6.863990 33 H 9.045010 10.002339 10.063064 9.176828 8.130039 34 H 5.095204 5.981322 5.821132 4.711846 3.530274 35 H 6.793332 8.061548 8.386171 7.534951 6.162567 36 H 2.942464 4.261709 5.272137 5.280894 4.280836 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242440 9.030474 8.656150 7.397832 6.423783 42 H 11.897788 12.889512 12.723598 11.533925 10.422771 43 H 11.020935 12.176365 12.284337 11.254790 9.999591 44 H 6.997692 8.150163 8.470819 7.718530 6.494197 45 H 5.340780 6.428872 6.725171 6.024504 4.851135 46 H 6.462571 7.449558 7.319927 6.159995 4.928599 47 H 6.816816 7.974053 8.116752 7.143949 5.827787 48 H 7.844563 8.946692 8.938778 7.825271 6.543146 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566383 5.501251 6.282223 7.050821 7.102796 33 H 3.044397 3.530870 3.905806 3.892718 3.446147 34 H 3.196982 3.608849 4.993294 5.876874 5.635211 35 H 2.757770 4.039477 4.998044 5.054796 4.098657 36 H 7.296721 8.316993 9.605640 10.030702 9.208095 37 H 8.305058 9.120002 10.488703 11.129222 10.479332 38 H 10.015579 10.600511 11.984762 12.809257 12.338384 39 H 8.135363 8.179838 9.467764 10.597866 10.570866 40 H 5.900579 6.141442 7.484878 8.489641 8.322680 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750579 3.990145 4.925315 4.984218 4.056047 45 H 3.461280 4.469456 5.690260 6.121090 5.430064 46 H 3.332375 3.678591 4.771556 5.477325 5.249569 47 H 4.010728 4.743400 5.667700 5.991347 5.427273 48 H 2.669076 3.205859 3.957407 4.272391 3.877656 31 32 33 34 35 31 C 0.000000 32 H 6.408500 0.000000 33 H 2.985798 4.162234 0.000000 34 H 4.435171 5.012079 4.928371 0.000000 35 H 2.823035 7.125890 4.723103 3.494266 0.000000 36 H 7.844612 8.823107 8.540492 5.240486 5.211904 37 H 9.100580 8.398582 9.217989 5.625553 6.805913 38 H 10.991415 9.119758 10.834868 7.001988 8.928493 39 H 9.425214 7.400119 9.455567 4.997914 8.072671 40 H 7.126334 6.512541 7.556246 2.755472 5.623738 41 H 3.366938 5.160065 4.110514 3.168631 4.522086 42 H 3.386794 7.810536 4.654808 6.930186 6.062212 43 H 2.135496 7.895854 3.966495 6.556837 4.571281 44 H 2.819349 5.160286 2.701157 3.632108 2.565126 45 H 4.112964 4.601913 3.798857 2.537831 3.069299 46 H 4.259637 7.385774 6.174253 2.651929 3.061315 47 H 4.434032 8.584141 6.758979 3.894312 2.513376 48 H 3.078354 7.834968 5.639176 3.746408 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726982 2.457849 0.000000 39 H 6.291329 4.956957 4.302717 0.000000 40 H 4.746935 4.297682 4.956361 2.472530 0.000000 41 H 8.220914 8.792476 10.068829 7.338637 5.459853 42 H 11.094656 12.212305 13.880691 11.576597 9.511268 43 H 9.717269 11.122341 13.085523 11.532169 9.240422 44 H 5.987051 7.000673 8.946522 8.243245 6.076103 45 H 4.834280 5.445710 7.241022 6.599392 4.560339 46 H 5.818018 6.900151 8.476692 6.381199 4.040962 47 H 5.393566 7.007566 8.908174 7.554905 5.156736 48 H 6.714604 8.126158 9.937345 8.086487 5.700589 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472770 5.981086 4.535982 0.000000 45 H 4.538763 7.176219 6.086205 1.772237 0.000000 46 H 3.518037 6.437436 6.084159 4.762070 4.409462 47 H 4.912105 6.911076 6.007952 4.909358 4.851877 48 H 3.563549 5.173851 4.576175 4.425116 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729778 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5050532754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4625988471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000027 -0.000010 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2415 617. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3660 3555. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000001520 0.000001079 2 9 0.000000229 0.000001772 0.000001263 3 9 -0.000001313 -0.000000133 -0.000000508 4 8 -0.000000384 -0.000000197 -0.000000342 5 7 0.000001376 -0.000000176 0.000000189 6 7 0.000001417 -0.000001025 -0.000000297 7 7 0.000001769 -0.000001026 -0.000000271 8 7 -0.000000221 0.000000358 0.000000011 9 7 -0.000000142 -0.000002999 -0.000001949 10 6 0.000001757 -0.000001716 -0.000000159 11 6 0.000001388 -0.000000494 0.000000331 12 6 0.000001031 0.000000332 0.000000472 13 6 -0.000000126 0.000000396 0.000000271 14 6 -0.000000387 0.000001058 0.000000517 15 6 -0.000001372 0.000001239 0.000000359 16 6 -0.000000187 0.000001012 0.000000433 17 6 0.000000067 0.000000890 0.000000662 18 6 -0.000000091 0.000000274 0.000000193 19 6 -0.000000079 -0.000002456 -0.000001511 20 6 -0.000000009 -0.000000485 -0.000000299 21 6 0.000000418 -0.000000574 -0.000000144 22 6 0.000000365 -0.000001211 -0.000000680 23 6 -0.000000139 -0.000001769 -0.000001104 24 6 -0.000000579 -0.000001651 -0.000001206 25 6 -0.000000486 -0.000001006 -0.000000788 26 6 -0.000000246 0.000000626 0.000000410 27 6 -0.000000715 0.000000139 -0.000000088 28 6 -0.000000998 0.000000378 -0.000000261 29 6 -0.000000611 0.000000942 0.000000412 30 6 -0.000000172 0.000001390 0.000000635 31 6 0.000000065 0.000001151 0.000000698 32 1 0.000001993 -0.000002107 -0.000000669 33 1 0.000001543 0.000000086 0.000000587 34 1 -0.000000374 -0.000000298 -0.000000264 35 1 -0.000000258 0.000001616 0.000000944 36 1 0.000000365 0.000001016 0.000000739 37 1 0.000000736 -0.000000122 0.000000158 38 1 0.000000704 -0.000001299 -0.000000593 39 1 -0.000000869 -0.000002105 -0.000001595 40 1 -0.000000855 -0.000000915 -0.000000839 41 1 -0.000000899 -0.000000333 -0.000000482 42 1 -0.000000814 0.000001016 0.000000430 43 1 -0.000000065 0.000001887 0.000001159 44 1 0.000001179 0.000000810 0.000000874 45 1 0.000001045 0.000000170 0.000000471 46 1 -0.000001792 0.000000837 -0.000000092 47 1 -0.000001729 0.000001734 0.000000499 48 1 -0.000001614 0.000001447 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002999 RMS 0.000000979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000050 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 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= -7.27D-10 DEPred=-6.69D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00243 0.00265 0.00290 0.00616 Eigenvalues --- 0.00679 0.00791 0.00838 0.01056 0.01331 Eigenvalues --- 0.01497 0.01684 0.01784 0.01794 0.01862 Eigenvalues --- 0.01924 0.01966 0.02036 0.02059 0.02118 Eigenvalues --- 0.02174 0.02196 0.02220 0.02237 0.02301 Eigenvalues --- 0.02343 0.02397 0.02556 0.02632 0.02754 Eigenvalues --- 0.03143 0.03331 0.03576 0.03864 0.04361 Eigenvalues --- 0.04583 0.04731 0.04942 0.05212 0.05333 Eigenvalues --- 0.05629 0.05715 0.06070 0.06509 0.06679 Eigenvalues --- 0.07363 0.07772 0.08237 0.08675 0.10058 Eigenvalues --- 0.11207 0.12162 0.12472 0.12857 0.13151 Eigenvalues --- 0.13520 0.13653 0.14026 0.14728 0.15090 Eigenvalues --- 0.15541 0.15689 0.15788 0.15831 0.16340 Eigenvalues --- 0.16525 0.17279 0.17400 0.18247 0.19279 Eigenvalues --- 0.19600 0.20472 0.21080 0.21194 0.21614 Eigenvalues --- 0.21735 0.22259 0.22447 0.22744 0.23828 Eigenvalues --- 0.24059 0.24516 0.25110 0.25471 0.26592 Eigenvalues --- 0.27253 0.27807 0.28724 0.29178 0.30083 Eigenvalues --- 0.30735 0.31999 0.32283 0.32909 0.33360 Eigenvalues --- 0.34215 0.34458 0.34524 0.34804 0.34956 Eigenvalues --- 0.35145 0.35298 0.35489 0.35535 0.35587 Eigenvalues --- 0.35650 0.35746 0.35937 0.36340 0.36819 Eigenvalues --- 0.36893 0.37364 0.38002 0.38347 0.39577 Eigenvalues --- 0.40446 0.40893 0.42810 0.43210 0.43670 Eigenvalues --- 0.44400 0.45354 0.46057 0.46342 0.46596 Eigenvalues --- 0.47529 0.48189 0.48954 0.49370 0.50115 Eigenvalues --- 0.50617 0.51998 0.53135 0.53360 0.56543 Eigenvalues --- 0.61813 0.62866 1.21167 Eigenvalue 1 is 7.23D-06 Eigenvector: D56 D62 D59 D54 D60 1 -0.27412 -0.27318 -0.23190 -0.23112 -0.23018 D55 D61 D37 D57 D89 1 -0.20317 -0.20223 0.19102 -0.18890 0.16750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-1.42802073D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62666 0.02543 0.06732 0.00706 0.27354 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.962800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992560 7.929274 6.676437 2 9 0 -2.010217 10.812043 2.836339 3 9 0 2.406626 9.473011 -0.004661 4 8 0 1.072768 8.393419 4.466318 5 7 0 1.119674 11.166068 5.085612 6 7 0 2.149012 10.902452 5.922037 7 7 0 2.709408 12.540083 4.466581 8 7 0 -0.511083 7.358975 6.486020 9 7 0 3.787729 4.282221 11.980703 10 6 0 3.073317 11.750930 5.512004 11 6 0 1.474204 12.137633 4.226529 12 6 0 -0.104101 10.395690 5.143559 13 6 0 -0.064837 9.168879 4.191196 14 6 0 -1.365198 8.318845 4.371062 15 6 0 -1.373242 7.103139 3.433106 16 6 0 -1.498668 7.859558 5.799547 17 6 0 -2.208910 7.238193 8.040454 18 6 0 -0.890669 7.009095 7.765412 19 6 0 2.996788 4.745290 11.270051 20 6 0 0.109861 6.431290 8.681862 21 6 0 -0.108034 6.401652 10.064633 22 6 0 0.832825 5.846575 10.917018 23 6 0 2.017077 5.317924 10.390769 24 6 0 2.250644 5.350185 9.011745 25 6 0 1.300413 5.904086 8.168147 26 6 0 0.060053 9.652961 2.749177 27 6 0 1.185050 9.327089 1.993797 28 6 0 1.309011 9.802148 0.698354 29 6 0 0.347648 10.602816 0.104264 30 6 0 -0.780356 10.934214 0.846544 31 6 0 -0.902605 10.458331 2.140678 32 1 0 4.042169 11.806867 5.987687 33 1 0 0.810125 12.515920 3.462745 34 1 0 0.910090 7.951528 5.318855 35 1 0 -2.220227 8.956007 4.134772 36 1 0 -2.757167 7.025088 8.945924 37 1 0 -1.010811 6.829996 10.485975 38 1 0 0.658637 5.829042 11.986665 39 1 0 3.169295 4.941100 8.607090 40 1 0 1.475251 5.925615 7.098993 41 1 0 1.959320 8.707867 2.426230 42 1 0 0.479454 10.957087 -0.910801 43 1 0 -1.564431 11.557464 0.433564 44 1 0 -0.944014 11.046223 4.897749 45 1 0 -0.211447 10.060717 6.175617 46 1 0 -0.493060 6.482672 3.614040 47 1 0 -2.269010 6.500628 3.600171 48 1 0 -1.365165 7.425119 2.389391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901195 0.000000 3 F 8.727623 5.419667 0.000000 4 O 4.650478 4.243981 4.788982 0.000000 5 N 5.469737 3.870501 5.516663 2.841357 0.000000 6 N 5.987042 5.179661 6.102084 3.093973 1.352271 7 N 7.658686 5.283812 5.430527 4.457961 2.190519 8 N 2.553278 5.243211 7.423687 2.767283 4.372010 9 N 9.349254 12.644135 13.133953 8.985486 10.101889 10 C 7.263320 5.820911 6.005579 4.045805 2.083410 11 C 6.607898 3.978819 5.086511 3.773299 1.344490 12 C 4.095866 3.021571 5.801660 2.419249 1.447227 13 C 4.035419 2.884464 4.879123 1.403986 2.488335 14 C 2.848653 2.997909 5.891155 2.440966 3.846017 15 C 3.718048 3.810228 5.632224 2.952172 5.045077 16 C 1.733640 4.214197 7.179372 2.945300 4.277666 17 C 1.718209 6.316225 9.540516 4.987825 5.936224 18 C 2.539791 6.325469 8.793013 4.081110 5.338842 19 C 8.192151 11.532697 12.240048 7.956223 9.110282 20 C 3.986314 7.606304 9.485931 4.748468 6.030826 21 C 4.704678 8.678599 10.823468 6.058264 6.999827 22 C 6.078958 9.901320 11.615118 6.939417 7.898391 23 C 6.761055 10.172210 11.201851 6.741625 7.946748 24 C 6.292579 9.280219 9.915524 5.595496 7.107609 25 C 4.975560 7.967213 8.986419 4.466782 6.101078 26 C 5.264306 2.374255 3.622487 2.358095 2.978459 27 C 6.429108 3.622802 2.346781 2.645318 3.597976 28 C 7.599253 4.075309 1.344366 4.029626 4.598278 29 C 7.842083 3.614904 2.351110 4.943152 5.072189 30 C 6.921789 2.342384 3.607842 4.795046 4.651189 31 C 5.597959 1.354939 4.065015 3.684367 3.641859 32 H 8.062104 6.895798 6.635520 4.773210 3.124954 33 H 6.769457 3.354088 4.881702 4.251018 2.133452 34 H 4.132094 4.782638 5.735361 0.973936 3.229798 35 H 2.847936 2.274841 6.229765 3.357119 4.116236 36 H 2.454289 7.226755 10.619325 6.050421 6.861459 37 H 4.432643 8.681730 11.345389 6.559105 7.245992 38 H 6.777960 10.755536 12.654086 7.956328 8.736185 39 H 7.115129 9.726093 9.761257 5.784455 7.439891 40 H 4.914726 7.361785 7.994585 3.630844 5.625166 41 H 6.572030 4.511427 2.587424 2.246511 3.717536 42 H 8.876301 4.501173 2.595682 5.986471 6.034113 43 H 7.360487 2.554937 4.506249 5.764469 5.385086 44 H 4.132268 2.332603 6.142916 3.360196 2.075684 45 H 3.539556 3.866632 6.737622 2.711235 2.044944 46 H 4.209327 4.652960 5.517726 2.613264 5.167266 47 H 3.468136 4.386196 6.609951 3.937049 5.954498 48 H 4.613171 3.476652 4.914444 3.345855 5.238199 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466588 6.426009 0.000000 9 N 9.122516 11.216823 7.624811 0.000000 10 C 1.319993 1.359449 5.752035 9.906366 0.000000 11 C 2.203585 1.321106 5.646436 11.277727 2.087857 12 C 2.437079 3.601744 3.345068 9.963303 3.473962 13 C 3.301850 4.374619 2.956536 9.969860 4.273117 14 C 4.629279 5.867742 2.474655 10.037611 5.725502 15 C 5.747681 6.877243 3.182618 10.375674 6.759857 16 C 4.751819 6.433664 1.302749 8.885383 6.010700 17 C 6.075027 8.066750 2.305096 7.760349 7.393225 18 C 5.272183 7.377986 1.379617 6.862356 6.578452 19 C 8.199428 10.350295 6.482550 1.159762 9.068625 20 C 5.636138 7.864070 2.463309 5.387724 6.865030 21 C 6.520166 8.772486 3.726309 4.831178 7.711174 22 C 7.228006 9.483288 4.871055 3.508573 8.312364 23 C 7.153595 9.366692 5.079817 2.595339 8.142577 24 C 6.354864 8.518428 4.247547 3.509685 7.341289 25 C 5.545160 7.728087 2.868408 4.832471 6.662122 26 C 3.999003 4.278322 4.421829 11.312007 4.595046 27 C 4.340744 4.331473 5.189452 11.487512 4.671010 28 C 5.403993 4.863840 6.540560 12.802541 5.484683 29 C 6.097637 5.325479 7.210183 13.886464 6.163691 30 C 5.860276 5.278440 6.682704 13.750851 6.106089 31 C 4.879373 4.773904 5.351756 12.528753 5.370717 32 H 2.099124 2.151190 6.384684 9.622957 1.080776 33 H 3.231720 2.148382 6.122080 12.215381 3.147492 34 H 3.256794 5.001875 1.932130 8.131718 4.376335 35 H 5.106193 6.103851 3.316633 10.931535 6.142473 36 H 6.946109 8.964548 3.347760 7.718087 8.253480 37 H 6.884686 9.092757 4.065610 5.634834 8.101610 38 H 8.046143 10.285689 5.828038 3.490546 9.100586 39 H 6.617265 8.666017 4.887764 3.492542 7.480812 40 H 5.158303 7.225229 2.525030 5.646184 6.245530 41 H 4.131931 4.405854 4.940071 10.687253 4.474732 42 H 7.034066 6.032811 8.284959 14.889239 6.972140 43 H 6.658981 5.957891 7.441040 14.659850 6.880166 44 H 3.261387 3.970519 4.038049 10.877011 4.124666 45 H 2.518846 4.195171 2.735972 9.115013 3.753249 46 H 5.642859 6.904699 3.002750 9.652368 6.638965 47 H 6.654776 7.874665 3.486430 10.575384 7.730539 48 H 6.076255 6.861467 4.185236 11.332405 6.939991 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344158 1.553578 0.000000 14 C 4.760906 2.549588 1.563921 0.000000 15 C 5.838116 3.921385 2.560060 1.535503 0.000000 16 C 5.441900 2.967677 2.521307 1.506429 2.487557 17 C 7.219131 4.774097 4.810549 3.917154 4.684467 18 C 6.664699 4.354518 4.256957 3.669092 4.360114 19 C 10.323575 8.892494 8.891112 8.910290 9.277624 20 C 7.367073 5.318067 5.262223 4.931700 5.495490 21 C 8.335971 6.337928 6.492817 6.137821 6.787487 22 C 9.206053 7.409798 7.555142 7.334369 7.902823 23 C 9.208745 7.603704 7.589395 7.528757 7.942942 24 C 8.340899 6.779736 6.571268 6.589628 6.879434 25 C 7.377240 5.594221 5.323431 5.230143 5.568372 26 C 3.218072 2.512301 1.526221 2.538054 3.003945 27 C 3.601090 3.567186 2.532945 3.629285 3.682720 28 C 4.234359 4.702024 3.806368 4.779160 4.685937 29 C 4.540689 5.063740 4.350785 5.133802 5.127416 30 C 4.237399 4.383111 3.849035 4.427688 4.660360 31 C 3.580509 3.107865 2.563038 3.125060 3.626180 32 H 3.131378 4.460440 5.201332 6.634711 7.614304 33 H 1.080494 2.855927 3.535376 4.813783 5.836623 34 H 4.362897 2.652026 1.924588 2.492021 3.080490 35 H 4.876472 2.751059 2.166611 1.092191 2.154725 36 H 8.143421 5.732163 5.869575 4.953862 5.684408 37 H 8.574787 6.486733 6.781554 6.303525 7.067455 38 H 10.034101 8.262212 8.511596 8.263924 8.883424 39 H 8.593761 7.243185 6.916201 7.065036 7.216590 40 H 6.843991 5.128318 4.620164 4.608396 4.789488 41 H 3.903807 3.806617 2.724857 3.871192 3.833396 42 H 5.364268 6.108271 5.433628 6.185559 6.095485 43 H 4.894535 5.066195 4.698289 5.102179 5.373529 44 H 2.736693 1.090445 2.190112 2.809517 4.228159 45 H 3.309674 1.090355 2.180550 2.760739 4.197428 46 H 6.018625 4.219293 2.780682 2.169157 1.091988 47 H 6.795572 4.715972 3.511019 2.171880 1.092397 48 H 5.800420 4.242642 2.824545 2.173882 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735258 6.613936 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034927 2.503582 3.719743 1.400147 22 C 5.972979 4.411731 3.775514 2.453609 2.420845 23 C 6.316620 5.202920 4.267030 1.435577 2.792386 24 C 5.538277 4.939190 3.764728 2.454093 2.420860 25 C 4.155598 3.756526 2.486781 3.720525 1.399736 26 C 3.866609 6.243148 5.749479 10.262307 6.751177 27 C 4.882594 7.241857 6.556923 10.503531 7.366946 28 C 6.138313 8.535576 7.910945 11.839814 8.748545 29 C 6.585635 8.991094 8.552277 12.884229 9.541140 30 C 5.873816 8.213018 7.955467 12.697208 9.080804 31 C 4.527276 6.847121 6.598105 11.453801 7.747853 32 H 6.805698 8.010157 7.107167 8.880432 7.184599 33 H 5.698498 7.610807 7.192410 11.230236 8.046879 34 H 2.457975 4.200488 3.180653 7.074673 3.776414 35 H 2.119982 4.266774 4.328941 9.790791 5.699082 36 H 3.489964 1.079757 2.208546 6.611130 2.939757 37 H 4.822926 2.753659 2.729098 4.584934 2.160948 38 H 6.859839 5.077511 4.648855 2.674884 3.403760 39 H 6.179772 5.875611 4.633394 2.675717 3.403879 40 H 3.777948 4.022716 2.686191 4.594123 2.150691 41 H 4.904751 7.145179 6.286106 9.746360 6.909141 42 H 7.650910 10.058948 9.630190 13.903113 10.613135 43 H 6.517101 8.771329 8.654340 13.588226 9.854711 44 H 3.357933 5.096827 4.952246 9.789684 6.060344 45 H 2.577493 3.928627 3.507305 8.031176 4.422357 46 H 2.771913 4.807088 4.203464 8.591393 5.103820 47 H 2.697660 4.501525 4.416740 9.467676 5.611365 48 H 3.440308 5.716760 5.412931 10.250572 6.539005 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414115 2.788949 2.407746 1.386147 0.000000 26 C 8.007194 9.044301 9.000912 7.907739 6.705057 27 C 8.681511 9.584462 9.342099 8.136513 7.060655 28 C 10.064719 10.967881 10.702922 9.477295 8.425721 29 C 10.819721 11.822557 11.684573 10.514502 9.381473 30 C 10.294139 11.397406 11.421933 10.345958 9.123467 31 C 8.937396 10.064996 10.149498 9.124017 7.869232 32 H 7.941161 8.373964 8.099044 7.351411 6.863998 33 H 9.045010 10.002342 10.063070 9.176832 8.130039 34 H 5.095203 5.981323 5.821134 4.711848 3.530274 35 H 6.793330 8.061548 8.386172 7.534952 6.162567 36 H 2.942462 4.261707 5.272133 5.280890 4.280833 37 H 1.084442 2.133520 3.385783 3.873020 3.401675 38 H 2.147062 1.083879 2.157193 3.407923 3.872801 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872502 3.390966 2.142656 1.083569 41 H 8.242438 9.030474 8.656150 7.397831 6.423781 42 H 11.897785 12.889512 12.723598 11.533924 10.422768 43 H 11.020933 12.176366 12.284339 11.254790 9.999589 44 H 6.997685 8.150159 8.470817 7.718527 6.494192 45 H 5.340777 6.428870 6.725170 6.024502 4.851132 46 H 6.462582 7.449569 7.319937 6.160005 4.928610 47 H 6.816809 7.974046 8.116745 7.143944 5.827782 48 H 7.844565 8.946696 8.938785 7.825280 6.543154 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428798 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390394 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566373 5.501234 6.282204 7.050807 7.102789 33 H 3.044392 3.530866 3.905804 3.892717 3.446147 34 H 3.196980 3.608848 4.993292 5.876872 5.635210 35 H 2.757770 4.039478 4.998044 5.054795 4.098655 36 H 7.296719 8.316991 9.605638 10.030701 9.208094 37 H 8.305054 9.119998 10.488698 11.129218 10.479329 38 H 10.015580 10.600512 11.984762 12.809257 12.338386 39 H 8.135365 8.179839 9.467764 10.597866 10.570867 40 H 5.900576 6.141438 7.484873 8.489637 8.322676 41 H 2.145859 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377560 2.162368 1.083405 44 H 2.750580 3.990147 4.925319 4.984224 4.056056 45 H 3.461282 4.469455 5.690261 6.121093 5.430071 46 H 3.332364 3.678580 4.771541 5.477308 5.249552 47 H 4.010727 4.743401 5.667699 5.991345 5.427268 48 H 2.669077 3.205867 3.957410 4.272387 3.877645 31 32 33 34 35 31 C 0.000000 32 H 6.408495 0.000000 33 H 2.985796 4.162234 0.000000 34 H 4.435170 5.012075 4.928368 0.000000 35 H 2.823033 7.125889 4.723095 3.494269 0.000000 36 H 7.844611 8.823125 8.540495 5.240485 5.211903 37 H 9.100577 8.398598 9.217987 5.625550 6.805908 38 H 10.991417 9.119782 10.834874 7.001990 8.928493 39 H 9.425215 7.400131 9.455573 4.997917 8.072673 40 H 7.126331 6.512542 7.556243 2.755471 5.623738 41 H 3.366939 5.160042 4.110508 3.168630 4.522090 42 H 3.386794 7.810518 4.654805 6.930184 6.062211 43 H 2.135496 7.895849 3.966496 6.556836 4.571278 44 H 2.819356 5.160287 2.701157 3.632103 2.565123 45 H 4.112971 4.601913 3.798856 2.537827 3.069304 46 H 4.259623 7.385767 6.174242 2.651936 3.061316 47 H 4.434027 8.584136 6.758972 3.894312 2.513377 48 H 3.078343 7.834967 5.639169 3.746419 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.336574 0.000000 38 H 4.726981 2.457852 0.000000 39 H 6.291325 4.956957 4.302717 0.000000 40 H 4.746931 4.297680 4.956362 2.472532 0.000000 41 H 8.220912 8.792472 10.068829 7.338637 5.459850 42 H 11.094655 12.212300 13.880691 11.576597 9.511263 43 H 9.717269 11.122338 13.085526 11.532170 9.240418 44 H 5.987050 7.000664 8.946519 8.243243 6.076096 45 H 4.834287 5.445707 7.241022 6.599391 4.560333 46 H 5.818022 6.900159 8.476703 6.381210 4.040972 47 H 5.393554 7.007556 8.908166 7.554901 5.156732 48 H 6.714597 8.126156 9.937349 8.086498 5.700598 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472769 5.981092 4.535992 0.000000 45 H 4.538760 7.176221 6.086213 1.772237 0.000000 46 H 3.518032 6.437419 6.084141 4.762066 4.409466 47 H 4.912109 6.911075 6.007947 4.909354 4.851879 48 H 3.563566 5.173847 4.576160 4.425113 4.755307 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320473 0.0729778 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5055633899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4631089284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000003 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3661 3591. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 0.000001220 0.000000942 2 9 0.000000288 0.000001768 0.000001140 3 9 -0.000001542 -0.000000230 -0.000000455 4 8 -0.000000217 -0.000000504 -0.000000061 5 7 0.000001186 -0.000000543 0.000000570 6 7 0.000001432 -0.000000845 -0.000000449 7 7 0.000001295 -0.000000993 -0.000000094 8 7 -0.000000175 -0.000000652 0.000000816 9 7 0.000000072 -0.000002972 -0.000001436 10 6 0.000002024 -0.000001620 -0.000000167 11 6 0.000001879 -0.000000355 0.000000137 12 6 0.000001357 0.000000503 0.000000040 13 6 -0.000000563 0.000000486 -0.000000223 14 6 0.000000168 0.000001441 0.000000143 15 6 -0.000002018 0.000000928 -0.000000062 16 6 -0.000000839 0.000001249 0.000001430 17 6 0.000000545 0.000000975 0.000000556 18 6 0.000000045 0.000000515 -0.000000543 19 6 -0.000000341 -0.000002238 -0.000002355 20 6 -0.000000633 -0.000000131 -0.000000224 21 6 0.000000867 -0.000000849 0.000000147 22 6 -0.000000115 -0.000001333 -0.000001253 23 6 -0.000000063 -0.000001805 -0.000001017 24 6 -0.000000480 -0.000001691 -0.000000742 25 6 -0.000000321 -0.000001009 -0.000000811 26 6 0.000000183 0.000000463 -0.000000109 27 6 -0.000001213 0.000000401 0.000000306 28 6 -0.000000363 0.000000442 -0.000000344 29 6 -0.000000455 0.000000718 0.000000430 30 6 -0.000000642 0.000001514 0.000001252 31 6 0.000000285 0.000001350 0.000000767 32 1 0.000001938 -0.000002131 -0.000000625 33 1 0.000001576 0.000000142 0.000000472 34 1 -0.000000300 -0.000000382 -0.000000291 35 1 0.000000007 0.000001534 0.000001056 36 1 0.000000216 0.000001199 0.000000950 37 1 0.000000844 -0.000000128 0.000000292 38 1 0.000000741 -0.000001236 -0.000000568 39 1 -0.000000850 -0.000002157 -0.000001652 40 1 -0.000000720 -0.000001009 -0.000000914 41 1 -0.000001109 -0.000000333 -0.000000584 42 1 -0.000000797 0.000001055 0.000000092 43 1 -0.000000087 0.000001984 0.000001159 44 1 0.000000872 0.000001164 0.000000854 45 1 0.000000966 0.000000027 0.000000483 46 1 -0.000001667 0.000000911 0.000000123 47 1 -0.000001566 0.000001748 0.000000461 48 1 -0.000001496 0.000001409 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002972 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001177 RMS 0.000000191 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 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 1.73D-10 DEPred=-4.96D-12 R=-3.48D+01 Trust test=-3.48D+01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00001 0.00277 0.00283 0.00361 0.00593 Eigenvalues --- 0.00697 0.00790 0.01028 0.01097 0.01469 Eigenvalues --- 0.01553 0.01701 0.01803 0.01858 0.01928 Eigenvalues --- 0.01982 0.02043 0.02089 0.02123 0.02145 Eigenvalues --- 0.02174 0.02204 0.02259 0.02283 0.02296 Eigenvalues --- 0.02401 0.02464 0.02599 0.02707 0.02973 Eigenvalues --- 0.03271 0.03399 0.03745 0.03777 0.04508 Eigenvalues --- 0.04595 0.04832 0.04865 0.05075 0.05275 Eigenvalues --- 0.05468 0.05583 0.05969 0.06374 0.07115 Eigenvalues --- 0.07554 0.07968 0.08367 0.08674 0.10728 Eigenvalues --- 0.11732 0.12125 0.12385 0.12870 0.13454 Eigenvalues --- 0.13910 0.14015 0.14273 0.14492 0.15294 Eigenvalues --- 0.15455 0.15814 0.15826 0.16026 0.16384 Eigenvalues --- 0.16867 0.17366 0.17955 0.18859 0.19170 Eigenvalues --- 0.19962 0.20591 0.21111 0.21227 0.21721 Eigenvalues --- 0.21900 0.22355 0.22599 0.22955 0.23513 Eigenvalues --- 0.24107 0.24486 0.25062 0.26364 0.27273 Eigenvalues --- 0.27320 0.27630 0.28544 0.29408 0.30215 Eigenvalues --- 0.30798 0.32080 0.32302 0.33322 0.34015 Eigenvalues --- 0.34215 0.34475 0.34616 0.34891 0.35035 Eigenvalues --- 0.35080 0.35473 0.35479 0.35573 0.35715 Eigenvalues --- 0.35741 0.35835 0.36056 0.36422 0.36690 Eigenvalues --- 0.36932 0.37183 0.37561 0.38821 0.39599 Eigenvalues --- 0.39882 0.41181 0.41852 0.43008 0.44285 Eigenvalues --- 0.44629 0.44975 0.45959 0.46207 0.46486 Eigenvalues --- 0.46836 0.47953 0.48924 0.49506 0.50405 Eigenvalues --- 0.50760 0.51129 0.51457 0.53365 0.57301 Eigenvalues --- 0.61209 0.63715 1.25177 Eigenvalue 1 is 7.17D-06 Eigenvector: D60 D61 D62 D14 D15 1 -0.27561 -0.26684 -0.26547 -0.25789 -0.24478 D16 D54 D57 D55 D56 1 -0.21645 -0.18573 -0.17850 -0.17696 -0.17559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-1.95535390D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07238 0.56412 0.03107 0.27718 0.05525 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92670 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 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2.04276 D51 -1.06638 0.00000 0.00000 0.00000 0.00000 -1.06638 D52 -2.13160 0.00000 0.00000 0.00000 0.00000 -2.13160 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00614 0.00000 0.00001 0.00001 0.00002 1.00616 D55 3.10288 0.00000 0.00001 0.00001 0.00002 3.10290 D56 -1.08934 0.00000 0.00001 0.00001 0.00002 -1.08932 D57 -1.13240 0.00000 0.00001 0.00001 0.00002 -1.13239 D58 0.96434 0.00000 0.00001 0.00001 0.00001 0.96435 D59 3.05530 0.00000 0.00001 0.00001 0.00002 3.05532 D60 3.08408 0.00000 0.00001 0.00001 0.00002 3.08410 D61 -1.10237 0.00000 0.00001 0.00001 0.00002 -1.10235 D62 0.98860 0.00000 0.00001 0.00001 0.00002 0.98862 D63 2.36902 0.00000 0.00000 0.00001 0.00000 2.36903 D64 -0.78773 0.00000 -0.00001 0.00001 0.00000 -0.78773 D65 -1.76549 0.00000 0.00000 0.00001 0.00001 -1.76548 D66 1.36094 0.00000 -0.00001 0.00001 0.00000 1.36094 D67 0.30902 0.00000 0.00000 0.00001 0.00000 0.30902 D68 -2.84774 0.00000 -0.00001 0.00001 0.00000 -2.84774 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D71 3.10411 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02656 D73 2.83220 0.00000 0.00000 -0.00001 -0.00001 2.83220 D74 -0.30739 0.00000 0.00000 -0.00001 0.00000 -0.30739 D75 -0.32081 0.00000 0.00000 -0.00001 0.00000 -0.32081 D76 2.82279 0.00000 0.00000 -0.00001 0.00000 2.82279 D77 3.13208 0.00000 0.00000 0.00000 0.00000 3.13208 D78 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02836 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13914 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13837 D90 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D94 0.00260 0.00000 0.00001 0.00000 0.00001 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02668 0.00000 0.00000 0.00000 0.00000 0.02668 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.649739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992565 7.929262 6.676433 2 9 0 -2.010217 10.812048 2.836339 3 9 0 2.406622 9.473015 -0.004667 4 8 0 1.072767 8.393417 4.466312 5 7 0 1.119676 11.166062 5.085618 6 7 0 2.149012 10.902433 5.922041 7 7 0 2.709418 12.540075 4.466600 8 7 0 -0.511086 7.358968 6.486018 9 7 0 3.787742 4.282262 11.980714 10 6 0 3.073323 11.750910 5.512017 11 6 0 1.474213 12.137631 4.226541 12 6 0 -0.104102 10.395690 5.143555 13 6 0 -0.064838 9.168878 4.191192 14 6 0 -1.365199 8.318844 4.371059 15 6 0 -1.373246 7.103137 3.433102 16 6 0 -1.498672 7.859553 5.799545 17 6 0 -2.208912 7.238185 8.040451 18 6 0 -0.890672 7.009089 7.765409 19 6 0 2.996797 4.745314 11.270053 20 6 0 0.109859 6.431287 8.681860 21 6 0 -0.108033 6.401655 10.064632 22 6 0 0.832828 5.846583 10.917017 23 6 0 2.017080 5.317932 10.390769 24 6 0 2.250644 5.350184 9.011745 25 6 0 1.300410 5.904080 8.168145 26 6 0 0.060052 9.652963 2.749174 27 6 0 1.185048 9.327095 1.993794 28 6 0 1.309009 9.802154 0.698350 29 6 0 0.347644 10.602822 0.104262 30 6 0 -0.780358 10.934221 0.846545 31 6 0 -0.902605 10.458336 2.140678 32 1 0 4.042173 11.806838 5.987702 33 1 0 0.810138 12.515928 3.462760 34 1 0 0.910090 7.951525 5.318850 35 1 0 -2.220229 8.956005 4.134772 36 1 0 -2.757170 7.025081 8.945921 37 1 0 -1.010808 6.830002 10.485976 38 1 0 0.658642 5.829059 11.986665 39 1 0 3.169294 4.941098 8.607088 40 1 0 1.475248 5.925602 7.098991 41 1 0 1.959318 8.707870 2.426224 42 1 0 0.479448 10.957092 -0.910805 43 1 0 -1.564434 11.557470 0.433566 44 1 0 -0.944011 11.046228 4.897742 45 1 0 -0.211457 10.060714 6.175612 46 1 0 -0.493072 6.482663 3.614049 47 1 0 -2.269021 6.500635 3.600156 48 1 0 -1.365150 7.425116 2.389387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901202 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650484 4.243982 4.788983 0.000000 5 N 5.469744 3.870506 5.516669 2.841355 0.000000 6 N 5.987043 5.179663 6.102087 3.093964 1.352271 7 N 7.658693 5.283823 5.430541 4.457959 2.190519 8 N 2.553279 5.243216 7.423692 2.767289 4.372010 9 N 9.349255 12.644129 13.133955 8.985483 10.101862 10 C 7.263323 5.820918 6.005589 4.045798 2.083410 11 C 6.607908 3.978830 5.086520 3.773299 1.344490 12 C 4.095876 3.021568 5.801660 2.419251 1.447226 13 C 4.035426 2.884464 4.879123 1.403986 2.488336 14 C 2.848657 2.997912 5.891156 2.440966 3.846018 15 C 3.718047 3.810233 5.632227 2.952173 5.045079 16 C 1.733641 4.214201 7.179377 2.945304 4.277668 17 C 1.718209 6.316229 9.540521 4.987830 5.936224 18 C 2.539792 6.325472 8.793017 4.081114 5.338840 19 C 8.192151 11.532692 12.240048 7.956220 9.110260 20 C 3.986314 7.606306 9.485936 4.748472 6.030820 21 C 4.704678 8.678599 10.823471 6.058266 6.999816 22 C 6.078958 9.901317 11.615120 6.939418 7.898376 23 C 6.761056 10.172209 11.201855 6.741626 7.946734 24 C 6.292580 9.280222 9.915530 5.595499 7.107601 25 C 4.975561 7.967217 8.986427 4.466787 6.101073 26 C 5.264312 2.374255 3.622487 2.358095 2.978463 27 C 6.429114 3.622802 2.346781 2.645318 3.597978 28 C 7.599260 4.075309 1.344366 4.029627 4.598283 29 C 7.842089 3.614904 2.351110 4.943153 5.072196 30 C 6.921794 2.342384 3.607842 4.795047 4.651196 31 C 5.597966 1.354939 4.065015 3.684368 3.641864 32 H 8.062103 6.895805 6.635529 4.773201 3.124954 33 H 6.769473 3.354104 4.881714 4.251023 2.133453 34 H 4.132100 4.782640 5.735361 0.973936 3.229794 35 H 2.847937 2.274846 6.229767 3.357119 4.116239 36 H 2.454288 7.226759 10.619329 6.050426 6.861458 37 H 4.432646 8.681730 11.345393 6.559108 7.245981 38 H 6.777959 10.755531 12.654086 7.956326 8.736166 39 H 7.115129 9.726095 9.761264 5.784458 7.439884 40 H 4.914729 7.361794 7.994595 3.630854 5.625169 41 H 6.572036 4.511426 2.587424 2.246511 3.717536 42 H 8.876306 4.501173 2.595683 5.986472 6.034123 43 H 7.360492 2.554936 4.506250 5.764470 5.385094 44 H 4.132287 2.332599 6.142911 3.360198 2.075684 45 H 3.539559 3.866624 6.737624 2.711239 2.044944 46 H 4.209313 4.652971 5.517747 2.613271 5.167272 47 H 3.468137 4.386191 6.609949 3.937055 5.954501 48 H 4.613178 3.476663 4.914432 3.345843 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466581 6.426007 0.000000 9 N 9.122479 11.216780 7.624809 0.000000 10 C 1.319993 1.359450 5.752027 9.906318 0.000000 11 C 2.203584 1.321106 5.646439 11.277696 2.087858 12 C 2.437079 3.601743 3.345075 9.963292 3.473962 13 C 3.301846 4.374622 2.956542 9.969856 4.273116 14 C 4.629272 5.867745 2.474657 10.037611 5.725499 15 C 5.747675 6.877249 3.182619 10.375683 6.759856 16 C 4.751813 6.433665 1.302750 8.885383 6.010696 17 C 6.075021 8.066748 2.305095 7.760349 7.393218 18 C 5.272174 7.377980 1.379616 6.862356 6.578442 19 C 8.199396 10.350259 6.482548 1.159762 9.068584 20 C 5.636124 7.864058 2.463308 5.387724 6.865014 21 C 6.520148 8.772468 3.726308 4.831176 7.711152 22 C 7.227984 9.483264 4.871053 3.508571 8.312335 23 C 7.153572 9.366667 5.079816 2.595338 8.142547 24 C 6.354846 8.518412 4.247547 3.509688 7.341266 25 C 5.545146 7.728077 2.868409 4.832472 6.662106 26 C 3.999001 4.278330 4.421834 11.312004 4.595049 27 C 4.340742 4.331479 5.189458 11.487511 4.671012 28 C 5.403995 4.863853 6.540567 12.802541 5.484691 29 C 6.097642 5.325497 7.210189 13.886463 6.163703 30 C 5.860280 5.278457 6.682709 13.750848 6.106101 31 C 4.879375 4.773915 5.351762 12.528749 5.370724 32 H 2.099123 2.151191 6.384673 9.622899 1.080776 33 H 3.231720 2.148382 6.122089 12.215356 3.147493 34 H 3.256782 5.001870 1.932136 8.131716 4.376324 35 H 5.106190 6.103858 3.316633 10.931532 6.142473 36 H 6.946102 8.964545 3.347760 7.718089 8.253472 37 H 6.884669 9.092739 4.065611 5.634829 8.101588 38 H 8.046117 10.285659 5.828035 3.490542 9.100553 39 H 6.617248 8.666001 4.887763 3.492548 7.480790 40 H 5.158296 7.225227 2.525034 5.646185 6.245522 41 H 4.131927 4.405857 4.940077 10.687254 4.474730 42 H 7.034075 6.032834 8.284965 14.889238 6.972156 43 H 6.658987 5.957910 7.441045 14.659845 6.880179 44 H 3.261389 3.970517 4.038060 10.877003 4.124667 45 H 2.518850 4.195171 2.735976 9.115004 3.753251 46 H 5.642854 6.904710 3.002739 9.652368 6.638966 47 H 6.654773 7.874670 3.486441 10.575411 7.730539 48 H 6.076242 6.861467 4.185235 11.332404 6.939982 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344163 1.553578 0.000000 14 C 4.760912 2.549589 1.563921 0.000000 15 C 5.838124 3.921388 2.560061 1.535503 0.000000 16 C 5.441905 2.967682 2.521311 1.506431 2.487559 17 C 7.219134 4.774104 4.810553 3.917156 4.684468 18 C 6.664699 4.354524 4.256961 3.669093 4.360115 19 C 10.323549 8.892486 8.891108 8.910289 9.277629 20 C 7.367068 5.318070 5.262226 4.931701 5.495492 21 C 8.335960 6.337928 6.492818 6.137821 6.787490 22 C 9.206037 7.409795 7.555142 7.334368 7.902826 23 C 9.208729 7.603702 7.589395 7.528758 7.942946 24 C 8.340890 6.779738 6.571271 6.589630 6.879438 25 C 7.377236 5.594226 5.323436 5.230146 5.568376 26 C 3.218080 2.512300 1.526221 2.538056 3.003950 27 C 3.601096 3.567184 2.532944 3.629287 3.682725 28 C 4.234369 4.702023 3.806368 4.779162 4.685942 29 C 4.540703 5.063739 4.350785 5.133804 5.127420 30 C 4.237413 4.383108 3.849035 4.427690 4.660365 31 C 3.580520 3.107862 2.563038 3.125063 3.626186 32 H 3.131378 4.460440 5.201330 6.634706 7.614299 33 H 1.080494 2.855927 3.535385 4.813795 5.836639 34 H 4.362895 2.652029 1.924590 2.492022 3.080492 35 H 4.876481 2.751059 2.166612 1.092191 2.154726 36 H 8.143422 5.732169 5.869580 4.953864 5.684410 37 H 8.574775 6.486733 6.781556 6.303527 7.067460 38 H 10.034079 8.262206 8.511593 8.263923 8.883427 39 H 8.593752 7.243187 6.916204 7.065037 7.216593 40 H 6.843995 5.128329 4.620173 4.608401 4.789493 41 H 3.903809 3.806616 2.724857 3.871193 3.833399 42 H 5.364285 6.108271 5.433629 6.185560 6.095487 43 H 4.894551 5.066192 4.698289 5.102181 5.373533 44 H 2.736691 1.090445 2.190115 2.809523 4.228165 45 H 3.309674 1.090355 2.180548 2.760733 4.197425 46 H 6.018639 4.219297 2.780688 2.169155 1.091988 47 H 6.795578 4.715974 3.511021 2.171882 1.092396 48 H 5.800424 4.242640 2.824538 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613936 5.702598 0.000000 20 C 3.596533 2.537556 1.474720 4.227962 0.000000 21 C 4.717023 3.034927 2.503583 3.719742 1.400148 22 C 5.972977 4.411731 3.775514 2.453609 2.420845 23 C 6.316619 5.202920 4.267030 1.435576 2.792386 24 C 5.538278 4.939190 3.764728 2.454093 2.420861 25 C 4.155599 3.756526 2.486781 3.720524 1.399737 26 C 3.866614 6.243153 5.749483 10.262304 6.751181 27 C 4.882599 7.241862 6.556928 10.503530 7.366951 28 C 6.138319 8.535582 7.910950 11.839813 8.748551 29 C 6.585640 8.991098 8.552281 12.884227 9.541144 30 C 5.873821 8.213022 7.955470 12.697205 9.080807 31 C 4.527281 6.847126 6.598109 11.453797 7.747856 32 H 6.805691 8.010146 7.107152 8.880382 7.184577 33 H 5.698509 7.610814 7.192414 11.230216 8.046879 34 H 2.457979 4.200493 3.180658 7.074670 3.776418 35 H 2.119981 4.266774 4.328940 9.790787 5.699080 36 H 3.489964 1.079758 2.208547 6.611132 2.939757 37 H 4.822927 2.753663 2.729101 4.584932 2.160949 38 H 6.859837 5.077510 4.648855 2.674884 3.403759 39 H 6.179772 5.875610 4.633394 2.675719 3.403880 40 H 3.777952 4.022718 2.686193 4.594121 2.150692 41 H 4.904755 7.145184 6.286111 9.746359 6.909146 42 H 7.650914 10.058952 9.630194 13.903112 10.613139 43 H 6.517104 8.771332 8.654343 13.588222 9.854713 44 H 3.357945 5.096840 4.952257 9.789680 6.060352 45 H 2.577491 3.928629 3.507307 8.031171 4.422359 46 H 2.771903 4.807073 4.203450 8.591389 5.103809 47 H 2.697667 4.501534 4.416753 9.467699 5.611381 48 H 3.440311 5.716765 5.412930 10.250569 6.539003 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426247 1.399036 0.000000 25 C 2.414116 2.788949 2.407746 1.386147 0.000000 26 C 8.007196 9.044300 9.000912 7.907742 6.705063 27 C 8.681514 9.584463 9.342101 8.136519 7.060662 28 C 10.064723 10.967882 10.702925 9.477302 8.425729 29 C 10.819723 11.822558 11.684575 10.514507 9.381479 30 C 10.294139 11.397405 11.421934 10.345962 9.123472 31 C 8.937396 10.064995 10.149498 9.124020 7.869237 32 H 7.941133 8.373929 8.099007 7.351381 6.863975 33 H 9.045004 10.002331 10.063060 9.176828 8.130041 34 H 5.095206 5.981323 5.821134 4.711850 3.530279 35 H 6.793328 8.061544 8.386170 7.534952 6.162568 36 H 2.942465 4.261708 5.272135 5.280891 4.280834 37 H 1.084442 2.133518 3.385782 3.873020 3.401676 38 H 2.147060 1.083879 2.157194 3.407923 3.872801 39 H 3.872794 3.408042 2.156646 1.083982 2.147727 40 H 3.395354 3.872501 3.390965 2.142655 1.083569 41 H 8.242441 9.030476 8.656153 7.397838 6.423788 42 H 11.897787 12.889512 12.723600 11.533929 10.422775 43 H 11.020933 12.176364 12.284338 11.254793 9.999594 44 H 6.997690 8.150161 8.470819 7.718532 6.494201 45 H 5.340776 6.428868 6.725169 6.024506 4.851138 46 H 6.462571 7.449560 7.319931 6.160000 4.928603 47 H 6.816826 7.974065 8.116765 7.143963 5.827800 48 H 7.844565 8.946695 8.938782 7.825275 6.543150 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384266 32 H 5.566375 5.501236 6.282212 7.050820 7.102800 33 H 3.044405 3.530875 3.905816 3.892734 3.446166 34 H 3.196981 3.608849 4.993294 5.876874 5.635211 35 H 2.757773 4.039481 4.998048 5.054798 4.098659 36 H 7.296724 8.316996 9.605643 10.030705 9.208097 37 H 8.305056 9.120001 10.488702 11.129220 10.479330 38 H 10.015577 10.600511 11.984762 12.809255 12.338382 39 H 8.135369 8.179845 9.467770 10.597872 10.570871 40 H 5.900586 6.141450 7.484885 8.489647 8.322686 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750577 3.990142 4.925314 4.984219 4.056049 45 H 3.461279 4.469455 5.690261 6.121092 5.430066 46 H 3.332381 3.678601 4.771564 5.477328 5.249570 47 H 4.010726 4.743403 5.667699 5.991339 5.427262 48 H 2.669073 3.205859 3.957404 4.272385 3.877649 31 32 33 34 35 31 C 0.000000 32 H 6.408502 0.000000 33 H 2.985813 4.162234 0.000000 34 H 4.435171 5.012060 4.928371 0.000000 35 H 2.823037 7.125888 4.723111 3.494269 0.000000 36 H 7.844615 8.823114 8.540501 5.240491 5.211903 37 H 9.100578 8.398571 9.217981 5.625554 6.805907 38 H 10.991413 9.119741 10.834857 7.001989 8.928488 39 H 9.425219 7.400101 9.455569 4.997918 8.072673 40 H 7.126341 6.512527 7.556252 2.755480 5.623743 41 H 3.366938 5.160040 4.110514 3.168630 4.522092 42 H 3.386794 7.810536 4.654824 6.930186 6.062215 43 H 2.135496 7.895863 3.966516 6.556837 4.571282 44 H 2.819350 5.160288 2.701154 3.632108 2.565129 45 H 4.112965 4.601916 3.798855 2.537831 3.069295 46 H 4.259638 7.385765 6.174264 2.651936 3.061315 47 H 4.434023 8.584134 6.758983 3.894322 2.513372 48 H 3.078348 7.834954 5.639182 3.746409 2.474096 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726983 2.457848 0.000000 39 H 6.291325 4.956958 4.302719 0.000000 40 H 4.746932 4.297683 4.956361 2.472529 0.000000 41 H 8.220917 8.792476 10.068830 7.338644 5.459862 42 H 11.094658 12.212303 13.880690 11.576603 9.511274 43 H 9.717271 11.122338 13.085521 11.532174 9.240428 44 H 5.987062 7.000670 8.946517 8.243248 6.076110 45 H 4.834288 5.445705 7.241016 6.599396 4.560346 46 H 5.818008 6.900150 8.476694 6.381205 4.040968 47 H 5.393565 7.007575 8.908185 7.554919 5.156750 48 H 6.714603 8.126160 9.937347 8.086491 5.700594 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472766 5.981087 4.535986 0.000000 45 H 4.538761 7.176220 6.086207 1.772237 0.000000 46 H 3.518052 6.437438 6.084157 4.762073 4.409462 47 H 4.912113 6.911067 6.007938 4.909358 4.851877 48 H 3.563552 5.173843 4.576167 4.425116 4.755300 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729779 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5048333276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4623789125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000018 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3671 3510. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 0.000001606 0.000000831 2 9 0.000000586 0.000001569 0.000001052 3 9 -0.000001147 -0.000000172 -0.000000611 4 8 -0.000000680 -0.000000381 0.000000085 5 7 0.000001550 -0.000000295 -0.000000359 6 7 0.000001342 -0.000001047 0.000000361 7 7 0.000001977 -0.000001293 -0.000000152 8 7 -0.000000228 0.000000532 -0.000000317 9 7 -0.000000016 -0.000003201 -0.000001909 10 6 0.000001728 -0.000001261 -0.000000550 11 6 0.000001322 -0.000000243 0.000000427 12 6 0.000000783 -0.000000226 0.000000560 13 6 -0.000000241 0.000000632 0.000000241 14 6 -0.000000530 0.000000865 0.000000783 15 6 -0.000001357 0.000001443 0.000000412 16 6 -0.000000396 0.000000969 0.000000342 17 6 -0.000000199 0.000000914 0.000000585 18 6 -0.000000156 0.000000216 0.000000398 19 6 -0.000000321 -0.000002325 -0.000001490 20 6 0.000000128 -0.000000475 -0.000000212 21 6 0.000000429 -0.000000578 -0.000000288 22 6 0.000000644 -0.000001422 -0.000000747 23 6 -0.000000114 -0.000001610 -0.000001209 24 6 -0.000000400 -0.000001650 -0.000000811 25 6 -0.000000690 -0.000000998 -0.000000712 26 6 -0.000000347 0.000000658 0.000000034 27 6 -0.000000651 0.000000059 -0.000000393 28 6 -0.000001086 0.000000263 0.000000314 29 6 -0.000000603 0.000000949 0.000000279 30 6 -0.000000228 0.000001334 0.000000870 31 6 -0.000000302 0.000001408 0.000001048 32 1 0.000001969 -0.000002100 -0.000000665 33 1 0.000001575 -0.000000008 0.000000603 34 1 -0.000000377 -0.000000177 -0.000000494 35 1 0.000000008 0.000001744 0.000000786 36 1 0.000000443 0.000001051 0.000000868 37 1 0.000000734 -0.000000193 -0.000000016 38 1 0.000000820 -0.000001402 -0.000000689 39 1 -0.000001028 -0.000001999 -0.000001418 40 1 -0.000000976 -0.000000815 -0.000000989 41 1 -0.000000990 -0.000000307 -0.000000543 42 1 -0.000000819 0.000001073 0.000000338 43 1 -0.000000017 0.000001923 0.000001170 44 1 0.000001171 0.000000840 0.000000811 45 1 0.000001102 0.000000258 0.000000554 46 1 -0.000001643 0.000000706 -0.000000150 47 1 -0.000001734 0.000001687 0.000000556 48 1 -0.000001640 0.000001479 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000000990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000485 RMS 0.000000122 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 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= -1.59D-11 DEPred=-3.65D-11 R= 4.36D-01 Trust test= 4.36D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00097 0.00312 0.00406 0.00490 Eigenvalues --- 0.00715 0.00777 0.01080 0.01159 0.01307 Eigenvalues --- 0.01464 0.01644 0.01741 0.01849 0.01889 Eigenvalues --- 0.01990 0.01996 0.02112 0.02135 0.02139 Eigenvalues --- 0.02186 0.02215 0.02237 0.02280 0.02308 Eigenvalues --- 0.02355 0.02402 0.02542 0.02773 0.02989 Eigenvalues --- 0.03070 0.03426 0.03597 0.04127 0.04446 Eigenvalues --- 0.04657 0.04830 0.05116 0.05162 0.05289 Eigenvalues --- 0.05456 0.05546 0.06246 0.06409 0.07088 Eigenvalues --- 0.07629 0.08099 0.08502 0.08636 0.11084 Eigenvalues --- 0.11699 0.12138 0.12268 0.12894 0.13283 Eigenvalues --- 0.13589 0.13931 0.14216 0.14734 0.14936 Eigenvalues --- 0.15432 0.15632 0.15825 0.15966 0.16508 Eigenvalues --- 0.16763 0.17637 0.18311 0.18657 0.19188 Eigenvalues --- 0.19400 0.19586 0.20594 0.21094 0.21667 Eigenvalues --- 0.21815 0.22384 0.22556 0.22596 0.23842 Eigenvalues --- 0.24119 0.24563 0.25155 0.25838 0.26477 Eigenvalues --- 0.27094 0.27557 0.28490 0.29414 0.30088 Eigenvalues --- 0.30900 0.31936 0.32250 0.32896 0.33764 Eigenvalues --- 0.34173 0.34369 0.34522 0.34734 0.35063 Eigenvalues --- 0.35299 0.35378 0.35471 0.35566 0.35661 Eigenvalues --- 0.35802 0.35849 0.35919 0.36161 0.36680 Eigenvalues --- 0.36842 0.37378 0.37553 0.38241 0.39580 Eigenvalues --- 0.39661 0.40735 0.41713 0.42411 0.44234 Eigenvalues --- 0.44733 0.44794 0.45940 0.46071 0.46988 Eigenvalues --- 0.47290 0.47941 0.48552 0.49512 0.50198 Eigenvalues --- 0.50639 0.51558 0.52131 0.53130 0.57490 Eigenvalues --- 0.61005 0.64803 1.26097 Eigenvalue 1 is 5.34D-09 Eigenvector: D56 D59 D54 D57 D55 1 0.23223 0.22862 0.22428 0.22067 0.21959 D58 A85 D62 D60 D61 1 0.21598 -0.20642 0.19271 0.18476 0.18007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-8.61266828D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41352 0.24757 0.34544 -0.00003 -0.00650 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86168 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 -0.00001 -0.00001 3.14224 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12788 0.00000 0.00000 -0.00001 -0.00001 3.12787 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.25632 0.00000 0.00000 -0.00001 0.00000 1.25631 D6 -0.85771 0.00000 0.00000 -0.00001 0.00000 -0.85772 D7 -2.95831 0.00000 0.00000 -0.00001 0.00000 -2.95832 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08616 0.00000 0.00000 -0.00001 -0.00001 3.08615 D10 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D11 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D12 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D13 0.06775 0.00000 0.00000 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0.00000 0.00000 -0.01464 D70 3.13787 0.00000 0.00000 0.00001 0.00001 3.13788 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10411 D72 -0.02656 0.00000 0.00000 0.00001 0.00001 -0.02655 D73 2.83220 0.00000 0.00000 0.00000 0.00001 2.83221 D74 -0.30739 0.00000 0.00000 0.00000 0.00000 -0.30739 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82279 0.00000 0.00000 -0.00001 -0.00001 2.82278 D77 3.13208 0.00000 0.00000 -0.00001 -0.00001 3.13208 D78 -0.02836 0.00000 0.00000 -0.00001 -0.00001 -0.02836 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02668 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13758 D105 -0.02269 0.00000 0.00000 -0.00001 -0.00001 -0.02270 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13281 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 -0.00001 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 -0.00001 -0.00001 0.00349 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.429298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992562 7.929264 6.676439 2 9 0 -2.010223 10.812040 2.836333 3 9 0 2.406624 9.473011 -0.004662 4 8 0 1.072769 8.393433 4.466323 5 7 0 1.119670 11.166079 5.085610 6 7 0 2.149001 10.902460 5.922041 7 7 0 2.709417 12.540076 4.466576 8 7 0 -0.511080 7.358981 6.486026 9 7 0 3.787730 4.282229 11.980712 10 6 0 3.073317 11.750926 5.512006 11 6 0 1.474212 12.137631 4.226519 12 6 0 -0.104106 10.395705 5.143553 13 6 0 -0.064838 9.168888 4.191196 14 6 0 -1.365196 8.318851 4.371065 15 6 0 -1.373235 7.103142 3.433113 16 6 0 -1.498667 7.859563 5.799552 17 6 0 -2.208910 7.238186 8.040456 18 6 0 -0.890667 7.009097 7.765415 19 6 0 2.996787 4.745283 11.270051 20 6 0 0.109863 6.431290 8.681865 21 6 0 -0.108034 6.401642 10.064635 22 6 0 0.832823 5.846560 10.917017 23 6 0 2.017075 5.317912 10.390768 24 6 0 2.250643 5.350178 9.011746 25 6 0 1.300414 5.904086 8.168149 26 6 0 0.060051 9.652965 2.749175 27 6 0 1.185048 9.327094 1.993797 28 6 0 1.309008 9.802148 0.698351 29 6 0 0.347642 10.602809 0.104259 30 6 0 -0.780361 10.934210 0.846539 31 6 0 -0.902607 10.458332 2.140675 32 1 0 4.042168 11.806856 5.987691 33 1 0 0.810142 12.515918 3.462729 34 1 0 0.910096 7.951548 5.318863 35 1 0 -2.220225 8.956009 4.134771 36 1 0 -2.757167 7.025076 8.945925 37 1 0 -1.010809 6.829987 10.485980 38 1 0 0.658634 5.829023 11.986664 39 1 0 3.169293 4.941092 8.607089 40 1 0 1.475253 5.925617 7.098995 41 1 0 1.959317 8.707872 2.426230 42 1 0 0.479445 10.957074 -0.910810 43 1 0 -1.564438 11.557457 0.433558 44 1 0 -0.944015 11.046241 4.897736 45 1 0 -0.211459 10.060734 6.175612 46 1 0 -0.493063 6.482668 3.614068 47 1 0 -2.269013 6.500643 3.600162 48 1 0 -1.365130 7.425121 2.389397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901204 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650482 4.243980 4.788984 0.000000 5 N 5.469749 3.870506 5.516665 2.841352 0.000000 6 N 5.987043 5.179664 6.102090 3.093963 1.352271 7 N 7.658697 5.283824 5.430519 4.457944 2.190518 8 N 2.553279 5.243215 7.423689 2.767285 4.372014 9 N 9.349253 12.644143 13.133958 8.985491 10.101899 10 C 7.263325 5.820920 6.005581 4.045788 2.083410 11 C 6.607915 3.978832 5.086501 3.773286 1.344489 12 C 4.095882 3.021570 5.801658 2.419249 1.447225 13 C 4.035427 2.884462 4.879123 1.403986 2.488334 14 C 2.848658 2.997908 5.891154 2.440964 3.846015 15 C 3.718046 3.810226 5.632220 2.952170 5.045074 16 C 1.733641 4.214200 7.179375 2.945302 4.277668 17 C 1.718209 6.316234 9.540520 4.987829 5.936236 18 C 2.539791 6.325475 8.793015 4.081113 5.338849 19 C 8.192149 11.532705 12.240051 7.956227 9.110296 20 C 3.986314 7.606312 9.485933 4.748472 6.030836 21 C 4.704679 8.678611 10.823472 6.058269 6.999843 22 C 6.078958 9.901331 11.615123 6.939423 7.898410 23 C 6.761054 10.172220 11.201855 6.741631 7.946766 24 C 6.292578 9.280228 9.915528 5.595503 7.107626 25 C 4.975559 7.967220 8.986421 4.466787 6.101089 26 C 5.264314 2.374255 3.622486 2.358096 2.978461 27 C 6.429113 3.622801 2.346780 2.645320 3.597978 28 C 7.599260 4.075309 1.344365 4.029628 4.598282 29 C 7.842089 3.614904 2.351110 4.943153 5.072195 30 C 6.921797 2.342384 3.607842 4.795047 4.651193 31 C 5.597969 1.354940 4.065014 3.684367 3.641861 32 H 8.062104 6.895807 6.635521 4.773191 3.124955 33 H 6.769482 3.354107 4.881683 4.251006 2.133451 34 H 4.132100 4.782639 5.735361 0.973935 3.229789 35 H 2.847944 2.274839 6.229762 3.357116 4.116236 36 H 2.454288 7.226765 10.619328 6.050425 6.861472 37 H 4.432646 8.681744 11.345395 6.559110 7.246008 38 H 6.777959 10.755548 12.654091 7.956333 8.736205 39 H 7.115128 9.726101 9.761261 5.784463 7.439908 40 H 4.914725 7.361790 7.994586 3.630850 5.625175 41 H 6.572033 4.511425 2.587423 2.246512 3.717538 42 H 8.876307 4.501173 2.595682 5.986472 6.034121 43 H 7.360495 2.554936 4.506249 5.764469 5.385090 44 H 4.132297 2.332602 6.142910 3.360198 2.075681 45 H 3.539566 3.866626 6.737623 2.711236 2.044944 46 H 4.209306 4.652968 5.517748 2.613272 5.167270 47 H 3.468135 4.386177 6.609940 3.937054 5.954495 48 H 4.613179 3.476653 4.914418 3.345833 5.238183 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466582 6.426004 0.000000 9 N 9.122520 11.216819 7.624811 0.000000 10 C 1.319994 1.359451 5.752026 9.906360 0.000000 11 C 2.203584 1.321105 5.646438 11.277731 2.087859 12 C 2.437075 3.601740 3.345079 9.963318 3.473960 13 C 3.301845 4.374612 2.956542 9.969869 4.273111 14 C 4.629270 5.867736 2.474656 10.037613 5.725493 15 C 5.747671 6.877233 3.182616 10.375672 6.759845 16 C 4.751811 6.433661 1.302750 8.885384 6.010693 17 C 6.075028 8.066758 2.305096 7.760347 7.393226 18 C 5.272180 7.377986 1.379617 6.862356 6.578447 19 C 8.199437 10.350297 6.482549 1.159762 9.068625 20 C 5.636140 7.864071 2.463308 5.387723 6.865026 21 C 6.520172 8.772495 3.726310 4.831173 7.711177 22 C 7.228017 9.483299 4.871055 3.508568 8.312370 23 C 7.153607 9.366698 5.079817 2.595338 8.142581 24 C 6.354875 8.518431 4.247548 3.509688 7.341290 25 C 5.545164 7.728085 2.868409 4.832473 6.662118 26 C 3.999003 4.278319 4.421833 11.312014 4.595046 27 C 4.340747 4.331465 5.189455 11.487519 4.671008 28 C 5.404000 4.863838 6.540564 12.802548 5.484688 29 C 6.097645 5.325486 7.210186 13.886471 6.163701 30 C 5.860280 5.278448 6.682708 13.750858 6.106098 31 C 4.879374 4.773907 5.351761 12.528760 5.370721 32 H 2.099125 2.151193 6.384669 9.622944 1.080776 33 H 3.231719 2.148380 6.122087 12.215387 3.147493 34 H 3.256776 5.001854 1.932135 8.131722 4.376311 35 H 5.106186 6.103851 3.316636 10.931538 6.142469 36 H 6.946111 8.964560 3.347761 7.718084 8.253484 37 H 6.884691 9.092767 4.065611 5.634826 8.101613 38 H 8.046155 10.285702 5.828038 3.490536 9.100594 39 H 6.617279 8.666019 4.887765 3.492549 7.480814 40 H 5.158306 7.225224 2.525031 5.646188 6.245523 41 H 4.131935 4.405843 4.940072 10.687260 4.474727 42 H 7.034078 6.032823 8.284962 14.889246 6.972155 43 H 6.658986 5.957903 7.441044 14.659857 6.880177 44 H 3.261384 3.970517 4.038067 10.877032 4.124666 45 H 2.518843 4.195170 2.735983 9.115032 3.753248 46 H 5.642854 6.904697 3.002730 9.652349 6.638959 47 H 6.654770 7.874655 3.486442 10.575401 7.730531 48 H 6.076230 6.861441 4.185229 11.332389 6.939963 11 12 13 14 15 11 C 0.000000 12 C 2.523162 0.000000 13 C 3.344153 1.553578 0.000000 14 C 4.760905 2.549589 1.563920 0.000000 15 C 5.838110 3.921385 2.560058 1.535502 0.000000 16 C 5.441904 2.967685 2.521311 1.506431 2.487557 17 C 7.219146 4.774115 4.810557 3.917157 4.684464 18 C 6.664706 4.354533 4.256964 3.669093 4.360110 19 C 10.323584 8.892512 8.891120 8.910291 9.277618 20 C 7.367081 5.318084 5.262231 4.931701 5.495486 21 C 8.335986 6.337949 6.492827 6.137824 6.787483 22 C 9.206070 7.409821 7.555153 7.334371 7.902817 23 C 9.208758 7.603726 7.589405 7.528759 7.942935 24 C 8.340909 6.779756 6.571279 6.589630 6.879427 25 C 7.377245 5.594238 5.323439 5.230145 5.568366 26 C 3.218069 2.512301 1.526221 2.538054 3.003943 27 C 3.601081 3.567185 2.532944 3.629284 3.682717 28 C 4.234354 4.702023 3.806368 4.779160 4.685935 29 C 4.540691 5.063739 4.350784 5.133801 5.127412 30 C 4.237403 4.383108 3.849034 4.427688 4.660358 31 C 3.580512 3.107861 2.563037 3.125061 3.626180 32 H 3.131379 4.460438 5.201324 6.634700 7.614288 33 H 1.080493 2.855927 3.535373 4.813786 5.836621 34 H 4.362882 2.652026 1.924591 2.492025 3.080495 35 H 4.876475 2.751059 2.166609 1.092191 2.154723 36 H 8.143438 5.732182 5.869584 4.953865 5.684405 37 H 8.574804 6.486754 6.781565 6.303530 7.067454 38 H 10.034119 8.262235 8.511606 8.263926 8.883418 39 H 8.593769 7.243205 6.916211 7.065037 7.216582 40 H 6.843993 5.128334 4.620172 4.608396 4.789482 41 H 3.903796 3.806617 2.724856 3.871189 3.833389 42 H 5.364274 6.108271 5.433628 6.185558 6.095480 43 H 4.894543 5.066191 4.698287 5.102179 5.373528 44 H 2.736693 1.090446 2.190115 2.809525 4.228165 45 H 3.309675 1.090356 2.180549 2.760734 4.197424 46 H 6.018628 4.219297 2.780689 2.169154 1.091988 47 H 6.795564 4.715971 3.511017 2.171879 1.092396 48 H 5.800400 4.242632 2.824529 2.173882 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613934 5.702598 0.000000 20 C 3.596534 2.537556 1.474720 4.227961 0.000000 21 C 4.717025 3.034928 2.503583 3.719740 1.400147 22 C 5.972979 4.411730 3.775514 2.453606 2.420844 23 C 6.316620 5.202918 4.267030 1.435576 2.792386 24 C 5.538278 4.939189 3.764729 2.454093 2.420860 25 C 4.155598 3.756525 2.486781 3.720524 1.399736 26 C 3.866613 6.243156 5.749485 10.262314 6.751183 27 C 4.882597 7.241862 6.556927 10.503537 7.366951 28 C 6.138317 8.535582 7.910949 11.839819 8.748550 29 C 6.585638 8.991100 8.552281 12.884235 9.541145 30 C 5.873819 8.213025 7.955472 12.697214 9.080810 31 C 4.527281 6.847130 6.598111 11.453808 7.747860 32 H 6.805687 8.010154 7.107156 8.880426 7.184588 33 H 5.698507 7.610829 7.192422 11.230247 8.046892 34 H 2.457980 4.200494 3.180657 7.074676 3.776418 35 H 2.119985 4.266781 4.328945 9.790794 5.699085 36 H 3.489964 1.079758 2.208547 6.611127 2.939757 37 H 4.822928 2.753663 2.729100 4.584930 2.160948 38 H 6.859839 5.077510 4.648855 2.674880 3.403759 39 H 6.179773 5.875609 4.633394 2.675718 3.403880 40 H 3.777949 4.022715 2.686191 4.594123 2.150691 41 H 4.904751 7.145181 6.286107 9.746364 6.909144 42 H 7.650913 10.058953 9.630193 13.903119 10.613139 43 H 6.517104 8.771336 8.654345 13.588232 9.854716 44 H 3.357950 5.096855 4.952269 9.789708 6.060368 45 H 2.577495 3.928643 3.507319 8.031200 4.422377 46 H 2.771898 4.807062 4.203439 8.591369 5.103795 47 H 2.697668 4.501532 4.416752 9.467689 5.611378 48 H 3.440309 5.716762 5.412925 10.250554 6.538995 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399592 0.000000 24 C 2.788819 2.426245 1.399034 0.000000 25 C 2.414114 2.788947 2.407745 1.386147 0.000000 26 C 8.007204 9.044310 9.000920 7.907747 6.705063 27 C 8.681518 9.584469 9.342105 8.136520 7.060660 28 C 10.064727 10.967888 10.702929 9.477302 8.425726 29 C 10.819730 11.822566 11.684581 10.514508 9.381477 30 C 10.294148 11.397415 11.421942 10.345965 9.123472 31 C 8.937406 10.065006 10.149507 9.124025 7.869238 32 H 7.941158 8.373964 8.099042 7.351405 6.863987 33 H 9.045031 10.002363 10.063086 9.176843 8.130047 34 H 5.095208 5.981327 5.821138 4.711854 3.530280 35 H 6.793337 8.061553 8.386176 7.534956 6.162570 36 H 2.942463 4.261706 5.272131 5.280888 4.280832 37 H 1.084442 2.133518 3.385781 3.873018 3.401674 38 H 2.147060 1.083879 2.157192 3.407920 3.872799 39 H 3.872792 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872500 3.390965 2.142656 1.083569 41 H 8.242443 9.030479 8.656155 7.397837 6.423784 42 H 11.897793 12.889520 12.723605 11.533930 10.422772 43 H 11.020943 12.176375 12.284347 11.254797 9.999594 44 H 6.997715 8.150189 8.470845 7.718553 6.494215 45 H 5.340801 6.428897 6.725196 6.024528 4.851153 46 H 6.462556 7.449541 7.319912 6.159982 4.928587 47 H 6.816821 7.974056 8.116756 7.143955 5.827795 48 H 7.844557 8.946684 8.938768 7.825261 6.543137 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786010 2.380964 1.390395 0.000000 31 C 1.394848 2.378986 2.720683 2.393948 1.384265 32 H 5.566371 5.501231 6.282208 7.050818 7.102798 33 H 3.044387 3.530851 3.905791 3.892713 3.446149 34 H 3.196982 3.608850 4.993295 5.876874 5.635211 35 H 2.757768 4.039475 4.998042 5.054792 4.098653 36 H 7.296727 8.316997 9.605644 10.030707 9.208102 37 H 8.305064 9.120006 10.488707 11.129228 10.479340 38 H 10.015590 10.600519 11.984771 12.809267 12.338396 39 H 8.135372 8.179846 9.467770 10.597872 10.570873 40 H 5.900581 6.141442 7.484876 8.489639 8.322680 41 H 2.145857 1.081632 2.146138 3.402916 3.867537 42 H 3.907951 3.404622 2.147424 1.083162 2.162386 43 H 3.410005 3.868919 3.377561 2.162368 1.083405 44 H 2.750579 3.990142 4.925314 4.984218 4.056048 45 H 3.461280 4.469456 5.690261 6.121092 5.430066 46 H 3.332380 3.678600 4.771564 5.477327 5.249570 47 H 4.010717 4.743393 5.667687 5.991326 5.427250 48 H 2.669058 3.205841 3.957387 4.272371 3.877638 31 32 33 34 35 31 C 0.000000 32 H 6.408499 0.000000 33 H 2.985799 4.162234 0.000000 34 H 4.435171 5.012046 4.928357 0.000000 35 H 2.823033 7.125883 4.723104 3.494271 0.000000 36 H 7.844620 8.823125 8.540520 5.240491 5.211910 37 H 9.100589 8.398595 9.218011 5.625555 6.805917 38 H 10.991428 9.119784 10.834897 7.001993 8.928499 39 H 9.425222 7.400126 9.455581 4.997923 8.072676 40 H 7.126336 6.512528 7.556247 2.755479 5.623740 41 H 3.366936 5.160037 4.110492 3.168630 4.522085 42 H 3.386794 7.810534 4.654804 6.930186 6.062209 43 H 2.135496 7.895861 3.966504 6.556837 4.571276 44 H 2.819351 5.160287 2.701159 3.632108 2.565131 45 H 4.112966 4.601912 3.798859 2.537828 3.069298 46 H 4.259639 7.385756 6.174249 2.651941 3.061313 47 H 4.434013 8.584125 6.758965 3.894329 2.513366 48 H 3.078338 7.834935 5.639155 3.746405 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726980 2.457849 0.000000 39 H 6.291322 4.956956 4.302715 0.000000 40 H 4.746930 4.297680 4.956360 2.472531 0.000000 41 H 8.220915 8.792477 10.068835 7.338643 5.459852 42 H 11.094660 12.212310 13.880701 11.576602 9.511265 43 H 9.717277 11.122350 13.085536 11.532177 9.240421 44 H 5.987080 7.000695 8.946550 8.243267 6.076116 45 H 4.834303 5.445729 7.241048 6.599416 4.560354 46 H 5.817995 6.900135 8.476675 6.381188 4.040951 47 H 5.393561 7.007570 8.908176 7.554912 5.156744 48 H 6.714600 8.126154 9.937338 8.086475 5.700579 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950528 2.518977 0.000000 44 H 4.472767 5.981087 4.535984 0.000000 45 H 4.538762 7.176221 6.086207 1.772239 0.000000 46 H 3.518047 6.437438 6.084158 4.762075 4.409463 47 H 4.912102 6.911054 6.007926 4.909356 4.851878 48 H 3.563531 5.173831 4.576159 4.425112 4.755295 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771331 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320474 0.0729777 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5050913554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4626369011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000014 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3665 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3665 3557. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000135 0.000001715 0.000000586 2 9 0.000000993 0.000001870 0.000000980 3 9 -0.000001000 -0.000000495 -0.000000905 4 8 0.000000341 -0.000000132 -0.000000962 5 7 0.000001928 -0.000001170 0.000000899 6 7 0.000002637 -0.000000979 -0.000000186 7 7 0.000003239 -0.000001473 0.000000563 8 7 -0.000000746 0.000000366 0.000000650 9 7 -0.000000620 -0.000003061 -0.000002299 10 6 0.000000745 -0.000001005 -0.000001033 11 6 0.000001623 0.000000393 0.000000262 12 6 -0.000000548 0.000000340 0.000000229 13 6 -0.000000170 0.000000170 0.000000690 14 6 -0.000000428 0.000001381 0.000000834 15 6 -0.000001561 0.000001063 0.000000336 16 6 -0.000000237 0.000000889 0.000000611 17 6 0.000000513 0.000001095 0.000000428 18 6 0.000000166 0.000000076 -0.000000279 19 6 0.000000768 -0.000002394 -0.000001048 20 6 -0.000000294 -0.000000689 -0.000000637 21 6 -0.000000024 -0.000000153 -0.000000158 22 6 0.000000176 -0.000001130 -0.000000288 23 6 -0.000000023 -0.000002001 -0.000000731 24 6 -0.000000254 -0.000001524 -0.000001738 25 6 -0.000000456 -0.000001242 -0.000001162 26 6 -0.000000249 0.000000669 0.000000625 27 6 -0.000000164 -0.000000225 -0.000000510 28 6 -0.000001185 0.000000473 0.000000631 29 6 -0.000000463 0.000001268 0.000000083 30 6 -0.000000216 0.000001413 0.000000683 31 6 -0.000001425 0.000001440 0.000000923 32 1 0.000001606 -0.000001983 -0.000000700 33 1 0.000001093 0.000000288 0.000000251 34 1 -0.000000869 -0.000000496 -0.000000009 35 1 -0.000000321 0.000001680 0.000001277 36 1 0.000000296 0.000001107 0.000000943 37 1 0.000000654 -0.000000181 0.000000212 38 1 0.000000696 -0.000001240 -0.000000486 39 1 -0.000000852 -0.000002061 -0.000001661 40 1 -0.000000800 -0.000000891 -0.000000674 41 1 -0.000000796 -0.000000257 -0.000000465 42 1 -0.000000875 0.000001120 0.000000415 43 1 -0.000000088 0.000001893 0.000001112 44 1 0.000001149 0.000000340 0.000000998 45 1 0.000001019 0.000000341 0.000000262 46 1 -0.000001613 0.000000667 -0.000000170 47 1 -0.000001722 0.000001509 0.000000323 48 1 -0.000001775 0.000001217 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001551 RMS 0.000000286 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 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= -4.46D-11 DEPred=-1.43D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00174 0.00221 0.00436 0.00512 Eigenvalues --- 0.00680 0.00720 0.01017 0.01195 0.01361 Eigenvalues --- 0.01533 0.01690 0.01724 0.01887 0.01935 Eigenvalues --- 0.01955 0.02003 0.02028 0.02109 0.02150 Eigenvalues --- 0.02188 0.02203 0.02243 0.02286 0.02295 Eigenvalues --- 0.02361 0.02539 0.02547 0.02746 0.03004 Eigenvalues --- 0.03156 0.03411 0.03828 0.04243 0.04407 Eigenvalues --- 0.04641 0.04720 0.04886 0.05205 0.05299 Eigenvalues --- 0.05349 0.05571 0.05998 0.06528 0.06836 Eigenvalues --- 0.07726 0.08092 0.08294 0.08886 0.10892 Eigenvalues --- 0.11445 0.12160 0.12657 0.12751 0.13206 Eigenvalues --- 0.13782 0.14006 0.14396 0.14667 0.15209 Eigenvalues --- 0.15417 0.15672 0.15812 0.15999 0.16512 Eigenvalues --- 0.16857 0.17791 0.17981 0.18586 0.19340 Eigenvalues --- 0.19795 0.20322 0.21034 0.21170 0.21748 Eigenvalues --- 0.21819 0.22340 0.22592 0.22906 0.23599 Eigenvalues --- 0.24022 0.24222 0.24748 0.25645 0.26561 Eigenvalues --- 0.27329 0.28207 0.28686 0.29007 0.29585 Eigenvalues --- 0.30765 0.31878 0.32672 0.33061 0.33998 Eigenvalues --- 0.34313 0.34436 0.34654 0.34872 0.34943 Eigenvalues --- 0.35214 0.35331 0.35539 0.35611 0.35652 Eigenvalues --- 0.35750 0.35915 0.36055 0.36187 0.36546 Eigenvalues --- 0.36849 0.37279 0.37576 0.38513 0.39344 Eigenvalues --- 0.39779 0.41006 0.42306 0.42683 0.44122 Eigenvalues --- 0.44339 0.44883 0.46178 0.46311 0.46801 Eigenvalues --- 0.47280 0.47788 0.48864 0.49219 0.50035 Eigenvalues --- 0.50372 0.51463 0.52039 0.53351 0.57749 Eigenvalues --- 0.60821 0.63635 1.23450 Eigenvalue 1 is 9.30D-09 Eigenvector: D74 D73 D76 D75 D13 1 0.28483 0.27508 0.23673 0.22697 0.20152 D62 D67 D61 D65 D60 1 0.18818 -0.18731 0.16611 -0.16571 0.16506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-4.28414126D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04291 0.20963 0.23320 0.50901 0.00526 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.842987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992567 7.929248 6.676429 2 9 0 -2.010213 10.812054 2.836344 3 9 0 2.406618 9.473007 -0.004669 4 8 0 1.072765 8.393414 4.466315 5 7 0 1.119680 11.166060 5.085614 6 7 0 2.149011 10.902440 5.922045 7 7 0 2.709421 12.540073 4.466596 8 7 0 -0.511085 7.358972 6.486019 9 7 0 3.787740 4.282263 11.980718 10 6 0 3.073322 11.750915 5.512018 11 6 0 1.474217 12.137626 4.226535 12 6 0 -0.104100 10.395689 5.143555 13 6 0 -0.064839 9.168876 4.191193 14 6 0 -1.365201 8.318845 4.371060 15 6 0 -1.373251 7.103141 3.433099 16 6 0 -1.498672 7.859553 5.799545 17 6 0 -2.208915 7.238171 8.040446 18 6 0 -0.890672 7.009085 7.765407 19 6 0 2.996799 4.745320 11.270057 20 6 0 0.109861 6.431286 8.681859 21 6 0 -0.108032 6.401655 10.064631 22 6 0 0.832829 5.846587 10.917018 23 6 0 2.017082 5.317937 10.390772 24 6 0 2.250647 5.350187 9.011748 25 6 0 1.300413 5.904079 8.168147 26 6 0 0.060051 9.652961 2.749174 27 6 0 1.185044 9.327087 1.993792 28 6 0 1.309006 9.802150 0.698350 29 6 0 0.347646 10.602825 0.104265 30 6 0 -0.780355 10.934227 0.846549 31 6 0 -0.902604 10.458340 2.140681 32 1 0 4.042171 11.806848 5.987707 33 1 0 0.810145 12.515916 3.462748 34 1 0 0.910085 7.951520 5.318850 35 1 0 -2.220227 8.956010 4.134774 36 1 0 -2.757172 7.025063 8.945916 37 1 0 -1.010808 6.830002 10.485972 38 1 0 0.658644 5.829063 11.986665 39 1 0 3.169298 4.941100 8.607094 40 1 0 1.475249 5.925599 7.098992 41 1 0 1.959310 8.707857 2.426221 42 1 0 0.479451 10.957098 -0.910800 43 1 0 -1.564428 11.557481 0.433572 44 1 0 -0.944008 11.046228 4.897741 45 1 0 -0.211454 10.060717 6.175613 46 1 0 -0.493073 6.482668 3.614036 47 1 0 -2.269023 6.500636 3.600159 48 1 0 -1.365166 7.425124 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901208 0.000000 3 F 8.727626 5.419667 0.000000 4 O 4.650482 4.243981 4.788985 0.000000 5 N 5.469755 3.870499 5.516667 2.841355 0.000000 6 N 5.987052 5.179659 6.102096 3.093973 1.352271 7 N 7.658703 5.283816 5.430542 4.457962 2.190519 8 N 2.553278 5.243213 7.423689 2.767283 4.372007 9 N 9.349254 12.644130 13.133957 8.985484 10.101865 10 C 7.263333 5.820912 6.005597 4.045806 2.083410 11 C 6.607918 3.978822 5.086516 3.773299 1.344490 12 C 4.095885 3.021564 5.801659 2.419250 1.447227 13 C 4.035426 2.884463 4.879124 1.403986 2.488336 14 C 2.848654 2.997914 5.891155 2.440965 3.846018 15 C 3.718040 3.810233 5.632222 2.952174 5.045079 16 C 1.733639 4.214202 7.179375 2.945301 4.277670 17 C 1.718209 6.316233 9.540519 4.987827 5.936235 18 C 2.539791 6.325473 8.793015 4.081110 5.338844 19 C 8.192151 11.532691 12.240049 7.956219 9.110260 20 C 3.986314 7.606306 9.485933 4.748468 6.030821 21 C 4.704678 8.678597 10.823468 6.058261 6.999817 22 C 6.078958 9.901315 11.615118 6.939414 7.898376 23 C 6.761056 10.172207 11.201854 6.741623 7.946734 24 C 6.292580 9.280223 9.915531 5.595498 7.107601 25 C 4.975561 7.967219 8.986426 4.466785 6.101075 26 C 5.264313 2.374255 3.622487 2.358097 2.978461 27 C 6.429112 3.622802 2.346781 2.645320 3.597980 28 C 7.599258 4.075309 1.344366 4.029628 4.598280 29 C 7.842090 3.614904 2.351110 4.943154 5.072189 30 C 6.921797 2.342384 3.607842 4.795048 4.651188 31 C 5.597969 1.354939 4.065016 3.684368 3.641857 32 H 8.062113 6.895800 6.635542 4.773211 3.124954 33 H 6.769481 3.354093 4.881700 4.251016 2.133451 34 H 4.132095 4.782638 5.735363 0.973936 3.229798 35 H 2.847940 2.274846 6.229764 3.357116 4.116235 36 H 2.454289 7.226764 10.619328 6.050424 6.861470 37 H 4.432644 8.681725 11.345387 6.559101 7.245981 38 H 6.777959 10.755527 12.654084 7.956322 8.736166 39 H 7.115130 9.726098 9.761267 5.784460 7.439885 40 H 4.914728 7.361797 7.994595 3.630853 5.625171 41 H 6.572031 4.511426 2.587424 2.246513 3.717541 42 H 8.876307 4.501173 2.595683 5.986473 6.034115 43 H 7.360497 2.554936 4.506250 5.764470 5.385084 44 H 4.132298 2.332593 6.142910 3.360198 2.075684 45 H 3.539572 3.866621 6.737625 2.711239 2.044945 46 H 4.209313 4.652967 5.517731 2.613269 5.167270 47 H 3.468124 4.386197 6.609947 3.937052 5.954500 48 H 4.613168 3.476658 4.914435 3.345852 5.238197 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466581 6.426005 0.000000 9 N 9.122483 11.216784 7.624812 0.000000 10 C 1.319993 1.359449 5.752027 9.906323 0.000000 11 C 2.203585 1.321106 5.646435 11.277698 2.087857 12 C 2.437079 3.601744 3.345071 9.963293 3.473963 13 C 3.301852 4.374623 2.956538 9.969858 4.273121 14 C 4.629277 5.867746 2.474656 10.037614 5.725503 15 C 5.747683 6.877249 3.182624 10.375691 6.759861 16 C 4.751817 6.433667 1.302750 8.885385 6.010700 17 C 6.075031 8.066759 2.305095 7.760348 7.393229 18 C 5.272179 7.377985 1.379617 6.862357 6.578447 19 C 8.199397 10.350259 6.482550 1.159762 9.068585 20 C 5.636127 7.864060 2.463309 5.387724 6.865017 21 C 6.520147 8.772469 3.726308 4.831176 7.711153 22 C 7.227983 9.483264 4.871054 3.508571 8.312335 23 C 7.153572 9.366666 5.079818 2.595338 8.142548 24 C 6.354849 8.518412 4.247551 3.509687 7.341268 25 C 5.545151 7.728079 2.868412 4.832472 6.662111 26 C 3.999008 4.278330 4.421831 11.312006 4.595054 27 C 4.340754 4.331485 5.189454 11.487514 4.671023 28 C 5.404002 4.863852 6.540563 12.802543 5.484697 29 C 6.097643 5.325489 7.210186 13.886464 6.163701 30 C 5.860278 5.278448 6.682707 13.750849 6.106096 31 C 4.879374 4.773909 5.351759 12.528750 5.370722 32 H 2.099123 2.151191 6.384674 9.622905 1.080776 33 H 3.231720 2.148382 6.122082 12.215356 3.147492 34 H 3.256795 5.001876 1.932128 8.131718 4.376335 35 H 5.106190 6.103854 3.316633 10.931534 6.142472 36 H 6.946113 8.964557 3.347760 7.718086 8.253484 37 H 6.884667 9.092739 4.065607 5.634830 8.101587 38 H 8.046115 10.285659 5.828035 3.490540 9.100552 39 H 6.617254 8.666003 4.887768 3.492546 7.480795 40 H 5.158304 7.225230 2.525038 5.646186 6.245529 41 H 4.131945 4.405868 4.940071 10.687257 4.474749 42 H 7.034074 6.032824 8.284963 14.889239 6.972153 43 H 6.658982 5.957898 7.441043 14.659846 6.880171 44 H 3.261387 3.970517 4.038058 10.877005 4.124665 45 H 2.518847 4.195170 2.735975 9.115006 3.753249 46 H 5.642863 6.904707 3.002752 9.652385 6.638971 47 H 6.654778 7.874669 3.486441 10.575412 7.730543 48 H 6.076254 6.861470 4.185240 11.332418 6.939992 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344162 1.553578 0.000000 14 C 4.760911 2.549589 1.563920 0.000000 15 C 5.838121 3.921387 2.560061 1.535503 0.000000 16 C 5.441906 2.967683 2.521309 1.506430 2.487559 17 C 7.219144 4.774112 4.810554 3.917155 4.684465 18 C 6.664702 4.354526 4.256960 3.669093 4.360117 19 C 10.323548 8.892485 8.891108 8.910291 9.277638 20 C 7.367069 5.318070 5.262224 4.931701 5.495497 21 C 8.335960 6.337926 6.492815 6.137820 6.787494 22 C 9.206036 7.409793 7.555139 7.334368 7.902832 23 C 9.208728 7.603701 7.589394 7.528759 7.942954 24 C 8.340889 6.779738 6.571272 6.589634 6.879448 25 C 7.377236 5.594227 5.323436 5.230149 5.568384 26 C 3.218077 2.512299 1.526222 2.538055 3.003946 27 C 3.601096 3.567185 2.532945 3.629284 3.682718 28 C 4.234363 4.702021 3.806368 4.779161 4.685937 29 C 4.540692 5.063736 4.350785 5.133804 5.127418 30 C 4.237401 4.383104 3.849035 4.427691 4.660363 31 C 3.580512 3.107858 2.563038 3.125064 3.626184 32 H 3.131378 4.460440 5.201335 6.634711 7.614307 33 H 1.080494 2.855927 3.535378 4.813789 5.836628 34 H 4.362898 2.652029 1.924589 2.492019 3.080491 35 H 4.876476 2.751056 2.166609 1.092191 2.154725 36 H 8.143434 5.732178 5.869581 4.953864 5.684407 37 H 8.574775 6.486730 6.781551 6.303523 7.067459 38 H 10.034079 8.262204 8.511590 8.263922 8.883432 39 H 8.593752 7.243188 6.916207 7.065042 7.216605 40 H 6.843996 5.128331 4.620175 4.608405 4.789502 41 H 3.903814 3.806618 2.724857 3.871189 3.833390 42 H 5.364273 6.108267 5.433629 6.185561 6.095486 43 H 4.894538 5.066187 4.698288 5.102183 5.373533 44 H 2.736692 1.090445 2.190114 2.809523 4.228163 45 H 3.309674 1.090356 2.180550 2.760736 4.197429 46 H 6.018632 4.219296 2.780685 2.169156 1.091988 47 H 6.795576 4.715973 3.511019 2.171881 1.092396 48 H 5.800422 4.242640 2.824541 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735258 6.613936 5.702599 0.000000 20 C 3.596535 2.537557 1.474721 4.227962 0.000000 21 C 4.717023 3.034928 2.503582 3.719741 1.400147 22 C 5.972978 4.411732 3.775514 2.453608 2.420845 23 C 6.316621 5.202920 4.267031 1.435576 2.792386 24 C 5.538281 4.939190 3.764730 2.454092 2.420861 25 C 4.155602 3.756526 2.486782 3.720524 1.399736 26 C 3.866612 6.243154 5.749482 10.262304 6.751179 27 C 4.882596 7.241861 6.556925 10.503530 7.366948 28 C 6.138317 8.535580 7.910948 11.839813 8.748548 29 C 6.585639 8.991099 8.552280 12.884227 9.541143 30 C 5.873820 8.213024 7.955470 12.697204 9.080807 31 C 4.527281 6.847128 6.598109 11.453796 7.747855 32 H 6.805696 8.010157 7.107158 8.880384 7.184580 33 H 5.698506 7.610823 7.192415 11.230214 8.046878 34 H 2.457974 4.200489 3.180652 7.074671 3.776414 35 H 2.119982 4.266776 4.328942 9.790789 5.699082 36 H 3.489964 1.079758 2.208547 6.611130 2.939757 37 H 4.822923 2.753662 2.729098 4.584932 2.160948 38 H 6.859837 5.077511 4.648855 2.674883 3.403759 39 H 6.179777 5.875610 4.633395 2.675717 3.403880 40 H 3.777956 4.022716 2.686193 4.594122 2.150691 41 H 4.904750 7.145180 6.286106 9.746360 6.909143 42 H 7.650914 10.058953 9.630193 13.903112 10.613138 43 H 6.517105 8.771336 8.654344 13.588221 9.854713 44 H 3.357946 5.096850 4.952260 9.789679 6.060353 45 H 2.577496 3.928641 3.507313 8.031170 4.422362 46 H 2.771911 4.807079 4.203461 8.591406 5.103823 47 H 2.697664 4.501524 4.416748 9.467701 5.611379 48 H 3.440311 5.716761 5.412933 10.250582 6.539010 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007193 9.044298 9.000912 7.907743 6.705063 27 C 8.681511 9.584461 9.342100 8.136519 7.060662 28 C 10.064720 10.967880 10.702924 9.477302 8.425728 29 C 10.819721 11.822555 11.684574 10.514508 9.381480 30 C 10.294137 11.397402 11.421933 10.345963 9.123474 31 C 8.937394 10.064992 10.149497 9.124022 7.869238 32 H 7.941134 8.373929 8.099008 7.351384 6.863981 33 H 9.045003 10.002329 10.063056 9.176825 8.130038 34 H 5.095202 5.981320 5.821133 4.711851 3.530278 35 H 6.793328 8.061545 8.386172 7.534956 6.162572 36 H 2.942465 4.261708 5.272133 5.280889 4.280832 37 H 1.084442 2.133519 3.385782 3.873019 3.401674 38 H 2.147061 1.083879 2.157193 3.407921 3.872800 39 H 3.872793 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242438 9.030474 8.656152 7.397837 6.423786 42 H 11.897785 12.889510 12.723599 11.533930 10.422776 43 H 11.020931 12.176362 12.284337 11.254794 9.999595 44 H 6.997690 8.150160 8.470818 7.718533 6.494203 45 H 5.340776 6.428867 6.725169 6.024508 4.851141 46 H 6.462584 7.449575 7.319948 6.160018 4.928619 47 H 6.816823 7.974063 8.116766 7.143966 5.827801 48 H 7.844569 8.946702 8.938793 7.825290 6.543162 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566381 5.501250 6.282221 7.050821 7.102797 33 H 3.044394 3.530865 3.905801 3.892714 3.446146 34 H 3.196981 3.608850 4.993294 5.876874 5.635210 35 H 2.757770 4.039477 4.998044 5.054797 4.098657 36 H 7.296726 8.316995 9.605642 10.030706 9.208101 37 H 8.305051 9.119996 10.488696 11.129215 10.479324 38 H 10.015575 10.600509 11.984759 12.809252 12.338379 39 H 8.135372 8.179848 9.467773 10.597875 10.570874 40 H 5.900587 6.141450 7.484885 8.489649 8.322688 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750576 3.990142 4.925312 4.984214 4.056043 45 H 3.461280 4.469457 5.690261 6.121090 5.430064 46 H 3.332370 3.678585 4.771548 5.477316 5.249560 47 H 4.010725 4.743398 5.667697 5.991343 5.427267 48 H 2.669073 3.205859 3.957405 4.272386 3.877647 31 32 33 34 35 31 C 0.000000 32 H 6.408501 0.000000 33 H 2.985797 4.162234 0.000000 34 H 4.435170 5.012074 4.928367 0.000000 35 H 2.823035 7.125887 4.723102 3.494265 0.000000 36 H 7.844618 8.823125 8.540512 5.240487 5.211906 37 H 9.100572 8.398570 9.217980 5.625547 6.805904 38 H 10.991410 9.119740 10.834856 7.001986 8.928488 39 H 9.425222 7.400107 9.455566 4.997922 8.072678 40 H 7.126343 6.512536 7.556249 2.755481 5.623747 41 H 3.366938 5.160062 4.110508 3.168631 4.522086 42 H 3.386794 7.810535 4.654803 6.930186 6.062213 43 H 2.135496 7.895856 3.966496 6.556836 4.571282 44 H 2.819345 5.160286 2.701155 3.632108 2.565125 45 H 4.112963 4.601913 3.798855 2.537834 3.069295 46 H 4.259630 7.385773 6.174248 2.651937 3.061315 47 H 4.434027 8.584139 6.758975 3.894315 2.513376 48 H 3.078346 7.834968 5.639170 3.746415 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726983 2.457850 0.000000 39 H 6.291323 4.956956 4.302716 0.000000 40 H 4.746929 4.297681 4.956361 2.472531 0.000000 41 H 8.220914 8.792470 10.068827 7.338646 5.459859 42 H 11.094660 12.212297 13.880687 11.576607 9.511276 43 H 9.717276 11.122333 13.085518 11.532177 9.240430 44 H 5.987074 7.000668 8.946516 8.243250 6.076113 45 H 4.834300 5.445703 7.241014 6.599398 4.560350 46 H 5.818014 6.900159 8.476708 6.381225 4.040983 47 H 5.393554 7.007567 8.908183 7.554925 5.156750 48 H 6.714598 8.126159 9.937354 8.086510 5.700608 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472768 5.981082 4.535979 0.000000 45 H 4.538765 7.176218 6.086204 1.772237 0.000000 46 H 3.518032 6.437427 6.084150 4.762071 4.409470 47 H 4.912103 6.911073 6.007946 4.909358 4.851879 48 H 3.563552 5.173846 4.576165 4.425112 4.755305 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320469 0.0729779 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5048979442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4624435242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3666 3478. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 0.000001638 0.000001311 2 9 0.000000232 0.000001688 0.000001190 3 9 -0.000001455 -0.000000122 -0.000000431 4 8 -0.000000264 -0.000000217 -0.000000506 5 7 0.000001026 -0.000000606 0.000000868 6 7 0.000001395 -0.000000836 -0.000000683 7 7 0.000002223 -0.000001224 -0.000000015 8 7 -0.000000157 -0.000000038 0.000000166 9 7 -0.000000170 -0.000002689 -0.000002035 10 6 0.000001903 -0.000001444 -0.000000108 11 6 0.000001286 -0.000000651 0.000000042 12 6 0.000000912 0.000000761 0.000000563 13 6 -0.000000112 0.000000452 -0.000000191 14 6 -0.000000132 0.000001459 0.000000236 15 6 -0.000001752 0.000001344 0.000000357 16 6 -0.000000070 0.000000611 0.000000625 17 6 0.000000365 0.000000930 0.000000600 18 6 -0.000000175 0.000000463 0.000000100 19 6 -0.000000092 -0.000003003 -0.000001320 20 6 -0.000000171 -0.000000300 -0.000000407 21 6 0.000000325 -0.000000558 -0.000000167 22 6 0.000000114 -0.000001161 -0.000000583 23 6 0.000000054 -0.000001711 -0.000001005 24 6 -0.000000722 -0.000001565 -0.000001519 25 6 -0.000000436 -0.000000984 -0.000000940 26 6 -0.000000294 0.000000508 0.000000355 27 6 -0.000000914 0.000000335 0.000000215 28 6 -0.000000587 0.000000284 -0.000000282 29 6 -0.000000868 0.000000929 0.000000198 30 6 -0.000000261 0.000001430 0.000000878 31 6 0.000000254 0.000001176 0.000000643 32 1 0.000001874 -0.000002031 -0.000000713 33 1 0.000001505 0.000000210 0.000000434 34 1 -0.000000316 -0.000000339 -0.000000046 35 1 -0.000000374 0.000001579 0.000000978 36 1 0.000000365 0.000001051 0.000000669 37 1 0.000000740 -0.000000186 0.000000256 38 1 0.000000674 -0.000001358 -0.000000515 39 1 -0.000000705 -0.000002067 -0.000001700 40 1 -0.000000759 -0.000000860 -0.000000795 41 1 -0.000000838 -0.000000366 -0.000000501 42 1 -0.000000815 0.000000991 0.000000419 43 1 -0.000000025 0.000001892 0.000001147 44 1 0.000001244 0.000000666 0.000000923 45 1 0.000001098 0.000000092 0.000000353 46 1 -0.000001588 0.000000743 0.000000017 47 1 -0.000001679 0.000001667 0.000000445 48 1 -0.000001569 0.000001414 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003003 RMS 0.000000991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000513 RMS 0.000000140 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 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 6.46D-11 DEPred=-6.84D-11 R=-9.44D-01 Trust test=-9.44D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00212 0.00415 0.00453 0.00562 Eigenvalues --- 0.00816 0.00894 0.01063 0.01218 0.01515 Eigenvalues --- 0.01686 0.01782 0.01796 0.01896 0.01956 Eigenvalues --- 0.01970 0.02039 0.02083 0.02139 0.02159 Eigenvalues --- 0.02169 0.02220 0.02244 0.02286 0.02369 Eigenvalues --- 0.02419 0.02523 0.02560 0.03044 0.03144 Eigenvalues --- 0.03287 0.03339 0.03965 0.04145 0.04237 Eigenvalues --- 0.04713 0.04848 0.05110 0.05243 0.05381 Eigenvalues --- 0.05515 0.05581 0.06286 0.06660 0.07034 Eigenvalues --- 0.07655 0.08233 0.08689 0.09041 0.10787 Eigenvalues --- 0.11441 0.12323 0.12548 0.13226 0.13362 Eigenvalues --- 0.13875 0.14058 0.14578 0.14881 0.15311 Eigenvalues --- 0.15628 0.15666 0.15832 0.15978 0.16478 Eigenvalues --- 0.17027 0.17398 0.18175 0.19129 0.19495 Eigenvalues --- 0.19969 0.20534 0.21036 0.21459 0.21906 Eigenvalues --- 0.22144 0.22369 0.22635 0.22953 0.24089 Eigenvalues --- 0.24377 0.24858 0.25223 0.25721 0.26736 Eigenvalues --- 0.27730 0.28303 0.28971 0.29391 0.30270 Eigenvalues --- 0.30859 0.32409 0.32561 0.33546 0.33988 Eigenvalues --- 0.34246 0.34419 0.34577 0.34794 0.35096 Eigenvalues --- 0.35275 0.35369 0.35512 0.35599 0.35695 Eigenvalues --- 0.35804 0.35964 0.36222 0.36302 0.36587 Eigenvalues --- 0.37123 0.37338 0.38204 0.39024 0.39467 Eigenvalues --- 0.40494 0.41342 0.42637 0.43512 0.43948 Eigenvalues --- 0.44874 0.45009 0.45826 0.46495 0.47080 Eigenvalues --- 0.47724 0.48589 0.48855 0.49508 0.50204 Eigenvalues --- 0.50329 0.51645 0.52752 0.53311 0.57478 Eigenvalues --- 0.60529 0.65214 1.25113 Eigenvalue 1 is 3.16D-08 Eigenvector: D65 D36 D38 D76 D33 1 -0.21716 0.21342 0.19780 0.19756 0.19741 D67 D74 D30 D35 D63 1 -0.19445 0.19367 0.18862 0.18180 -0.17581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-1.13979342D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11686 0.07705 0.20468 0.11814 0.48326 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.075081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992565 7.929266 6.676436 2 9 0 -2.010217 10.812046 2.836339 3 9 0 2.406625 9.473013 -0.004664 4 8 0 1.072765 8.393416 4.466316 5 7 0 1.119676 11.166064 5.085613 6 7 0 2.149010 10.902443 5.922040 7 7 0 2.709417 12.540076 4.466591 8 7 0 -0.511086 7.358971 6.486020 9 7 0 3.787739 4.282249 11.980709 10 6 0 3.073320 11.750919 5.512013 11 6 0 1.474212 12.137629 4.226533 12 6 0 -0.104102 10.395691 5.143554 13 6 0 -0.064839 9.168877 4.191193 14 6 0 -1.365200 8.318844 4.371061 15 6 0 -1.373246 7.103136 3.433106 16 6 0 -1.498672 7.859556 5.799547 17 6 0 -2.208913 7.238188 8.040453 18 6 0 -0.890672 7.009091 7.765411 19 6 0 2.996796 4.745306 11.270051 20 6 0 0.109859 6.431288 8.681861 21 6 0 -0.108034 6.401650 10.064632 22 6 0 0.832826 5.846576 10.917016 23 6 0 2.017080 5.317929 10.390768 24 6 0 2.250645 5.350188 9.011745 25 6 0 1.300411 5.904084 8.168146 26 6 0 0.060052 9.652961 2.749174 27 6 0 1.185048 9.327091 1.993795 28 6 0 1.309011 9.802153 0.698352 29 6 0 0.347648 10.602822 0.104264 30 6 0 -0.780355 10.934221 0.846546 31 6 0 -0.902605 10.458335 2.140678 32 1 0 4.042170 11.806852 5.987699 33 1 0 0.810138 12.515920 3.462747 34 1 0 0.910086 7.951524 5.318852 35 1 0 -2.220228 8.956007 4.134772 36 1 0 -2.757169 7.025085 8.945924 37 1 0 -1.010811 6.829994 10.485976 38 1 0 0.658640 5.829046 11.986664 39 1 0 3.169297 4.941104 8.607088 40 1 0 1.475249 5.925611 7.098992 41 1 0 1.959316 8.707865 2.426226 42 1 0 0.479453 10.957093 -0.910802 43 1 0 -1.564430 11.557472 0.433567 44 1 0 -0.944012 11.046228 4.897741 45 1 0 -0.211455 10.060718 6.175612 46 1 0 -0.493068 6.482666 3.614049 47 1 0 -2.269018 6.500630 3.600165 48 1 0 -1.365157 7.425114 2.389391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901201 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650481 4.243981 4.788984 0.000000 5 N 5.469745 3.870503 5.516663 2.841356 0.000000 6 N 5.987044 5.179662 6.102086 3.093970 1.352271 7 N 7.658693 5.283820 5.430532 4.457961 2.190519 8 N 2.553278 5.243214 7.423691 2.767285 4.372012 9 N 9.349255 12.644131 13.133951 8.985482 10.101872 10 C 7.263324 5.820916 6.005585 4.045803 2.083410 11 C 6.607908 3.978826 5.086511 3.773299 1.344490 12 C 4.095876 3.021567 5.801658 2.419251 1.447227 13 C 4.035424 2.884463 4.879123 1.403986 2.488336 14 C 2.848656 2.997912 5.891157 2.440965 3.846018 15 C 3.718046 3.810233 5.632229 2.952171 5.045078 16 C 1.733640 4.214200 7.179377 2.945302 4.277668 17 C 1.718209 6.316229 9.540521 4.987827 5.936228 18 C 2.539791 6.325472 8.793017 4.081111 5.338843 19 C 8.192151 11.532693 12.240045 7.956218 9.110268 20 C 3.986314 7.606306 9.485934 4.748469 6.030824 21 C 4.704679 8.678601 10.823470 6.058265 6.999825 22 C 6.078959 9.901320 11.615119 6.939416 7.898386 23 C 6.761056 10.172209 11.201851 6.741623 7.946740 24 C 6.292580 9.280220 9.915525 5.595495 7.107603 25 C 4.975560 7.967215 8.986422 4.466782 6.101074 26 C 5.264311 2.374255 3.622487 2.358096 2.978461 27 C 6.429113 3.622801 2.346781 2.645320 3.597976 28 C 7.599259 4.075309 1.344366 4.029628 4.598277 29 C 7.842089 3.614904 2.351110 4.943154 5.072189 30 C 6.921795 2.342384 3.607842 4.795048 4.651189 31 C 5.597966 1.354939 4.065015 3.684368 3.641859 32 H 8.062104 6.895803 6.635527 4.773208 3.124954 33 H 6.769472 3.354099 4.881699 4.251019 2.133453 34 H 4.132096 4.782638 5.735362 0.973936 3.229798 35 H 2.847939 2.274844 6.229766 3.357117 4.116237 36 H 2.454289 7.226759 10.619329 6.050423 6.861461 37 H 4.432646 8.681734 11.345393 6.559107 7.245992 38 H 6.777960 10.755535 12.654086 7.956326 8.736179 39 H 7.115129 9.726092 9.761257 5.784453 7.439883 40 H 4.914728 7.361789 7.994589 3.630845 5.625164 41 H 6.572033 4.511426 2.587424 2.246512 3.717535 42 H 8.876307 4.501173 2.595683 5.986473 6.034115 43 H 7.360493 2.554936 4.506250 5.764470 5.385087 44 H 4.132285 2.332598 6.142910 3.360198 2.075684 45 H 3.539560 3.866625 6.737622 2.711238 2.044945 46 H 4.209317 4.652968 5.517742 2.613266 5.167268 47 H 3.468135 4.386196 6.609953 3.937051 5.954500 48 H 4.613175 3.476661 4.914440 3.345847 5.238197 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466585 6.426009 0.000000 9 N 9.122492 11.216794 7.624810 0.000000 10 C 1.319993 1.359449 5.752031 9.906334 0.000000 11 C 2.203585 1.321106 5.646439 11.277706 2.087858 12 C 2.437079 3.601743 3.345074 9.963297 3.473962 13 C 3.301850 4.374622 2.956540 9.969858 4.273119 14 C 4.629276 5.867744 2.474656 10.037611 5.725501 15 C 5.747679 6.877248 3.182617 10.375677 6.759858 16 C 4.751816 6.433666 1.302750 8.885383 6.010698 17 C 6.075025 8.066751 2.305095 7.760350 7.393222 18 C 5.272179 7.377984 1.379616 6.862357 6.578447 19 C 8.199408 10.350270 6.482548 1.159762 9.068598 20 C 5.636131 7.864064 2.463308 5.387724 6.865021 21 C 6.520158 8.772479 3.726309 4.831176 7.711163 22 C 7.227995 9.483276 4.871054 3.508571 8.312348 23 C 7.153581 9.366676 5.079816 2.595338 8.142558 24 C 6.354852 8.518415 4.247547 3.509687 7.341272 25 C 5.545151 7.728078 2.868408 4.832472 6.662111 26 C 3.999004 4.278328 4.421833 11.312004 4.595050 27 C 4.340745 4.331477 5.189456 11.487510 4.671013 28 C 5.403995 4.863844 6.540565 12.802539 5.484688 29 C 6.097639 5.325486 7.210188 13.886462 6.163697 30 C 5.860277 5.278447 6.682708 13.750848 6.106095 31 C 4.879374 4.773910 5.351761 12.528750 5.370721 32 H 2.099124 2.151191 6.384678 9.622918 1.080776 33 H 3.231720 2.148382 6.122087 12.215364 3.147493 34 H 3.256791 5.001874 1.932131 8.131716 4.376333 35 H 5.106191 6.103856 3.316633 10.931533 6.142473 36 H 6.946105 8.964548 3.347760 7.718089 8.253476 37 H 6.884680 9.092752 4.065611 5.634830 8.101601 38 H 8.046130 10.285675 5.828036 3.490541 9.100569 39 H 6.617252 8.666002 4.887763 3.492546 7.480794 40 H 5.158297 7.225224 2.525031 5.646186 6.245522 41 H 4.131933 4.405857 4.940074 10.687252 4.474735 42 H 7.034070 6.032821 8.284964 14.889236 6.972148 43 H 6.658983 5.957899 7.441044 14.659846 6.880172 44 H 3.261388 3.970518 4.038059 10.877009 4.124666 45 H 2.518848 4.195171 2.735977 9.115010 3.753250 46 H 5.642856 6.904705 3.002741 9.652364 6.638966 47 H 6.654775 7.874669 3.486435 10.575398 7.730541 48 H 6.076249 6.861468 4.185234 11.332402 6.939988 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344161 1.553578 0.000000 14 C 4.760910 2.549589 1.563920 0.000000 15 C 5.838121 3.921387 2.560060 1.535503 0.000000 16 C 5.441905 2.967681 2.521310 1.506431 2.487558 17 C 7.219136 4.774105 4.810553 3.917156 4.684466 18 C 6.664701 4.354524 4.256960 3.669093 4.360113 19 C 10.323558 8.892490 8.891109 8.910289 9.277625 20 C 7.367071 5.318072 5.262225 4.931700 5.495490 21 C 8.335969 6.337933 6.492820 6.137822 6.787487 22 C 9.206047 7.409801 7.555143 7.334369 7.902823 23 C 9.208736 7.603705 7.589395 7.528757 7.942942 24 C 8.340891 6.779737 6.571269 6.589628 6.879435 25 C 7.377236 5.594224 5.323433 5.230144 5.568372 26 C 3.218076 2.512300 1.526221 2.538055 3.003949 27 C 3.601091 3.567183 2.532944 3.629287 3.682725 28 C 4.234359 4.702020 3.806368 4.779163 4.685944 29 C 4.540691 5.063736 4.350785 5.133805 5.127423 30 C 4.237402 4.383106 3.849034 4.427691 4.660367 31 C 3.580513 3.107860 2.563038 3.125063 3.626187 32 H 3.131378 4.460440 5.201333 6.634709 7.614303 33 H 1.080494 2.855927 3.535380 4.813790 5.836632 34 H 4.362897 2.652029 1.924589 2.492019 3.080488 35 H 4.876477 2.751058 2.166610 1.092191 2.154726 36 H 8.143424 5.732170 5.869579 4.953864 5.684409 37 H 8.574787 6.486739 6.781559 6.303527 7.067457 38 H 10.034093 8.262213 8.511596 8.263923 8.883424 39 H 8.593751 7.243185 6.916201 7.065035 7.216589 40 H 6.843990 5.128324 4.620167 4.608397 4.789489 41 H 3.903807 3.806615 2.724857 3.871192 3.833397 42 H 5.364272 6.108268 5.433629 6.185562 6.095491 43 H 4.894540 5.066189 4.698288 5.102182 5.373536 44 H 2.736692 1.090445 2.190114 2.809522 4.228164 45 H 3.309674 1.090356 2.180549 2.760735 4.197426 46 H 6.018632 4.219294 2.780685 2.169155 1.091988 47 H 6.795577 4.715974 3.511020 2.171882 1.092396 48 H 5.800423 4.242641 2.824540 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613937 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034928 2.503583 3.719742 1.400147 22 C 5.972978 4.411732 3.775514 2.453608 2.420845 23 C 6.316620 5.202921 4.267031 1.435576 2.792386 24 C 5.538278 4.939191 3.764729 2.454092 2.420861 25 C 4.155598 3.756527 2.486782 3.720524 1.399736 26 C 3.866613 6.243153 5.749483 10.262304 6.751180 27 C 4.882598 7.241862 6.556927 10.503528 7.366949 28 C 6.138319 8.535581 7.910949 11.839811 8.748549 29 C 6.585640 8.991099 8.552281 12.884226 9.541143 30 C 5.873820 8.213023 7.955470 12.697204 9.080807 31 C 4.527281 6.847126 6.598109 11.453797 7.747855 32 H 6.805694 8.010151 7.107158 8.880398 7.184585 33 H 5.698506 7.610816 7.192415 11.230223 8.046881 34 H 2.457975 4.200490 3.180654 7.074670 3.776415 35 H 2.119982 4.266776 4.328942 9.790788 5.699081 36 H 3.489964 1.079758 2.208547 6.611132 2.939758 37 H 4.822927 2.753662 2.729100 4.584932 2.160949 38 H 6.859838 5.077511 4.648855 2.674883 3.403759 39 H 6.179772 5.875611 4.633394 2.675718 3.403880 40 H 3.777950 4.022717 2.686192 4.594122 2.150692 41 H 4.904754 7.145182 6.286109 9.746357 6.909144 42 H 7.650915 10.058953 9.630194 13.903111 10.613138 43 H 6.517105 8.771334 8.654343 13.588222 9.854713 44 H 3.357943 5.096841 4.952257 9.789684 6.060353 45 H 2.577493 3.928632 3.507310 8.031175 4.422362 46 H 2.771907 4.807077 4.203453 8.591387 5.103810 47 H 2.697664 4.501529 4.416746 9.467687 5.611372 48 H 3.440310 5.716762 5.412929 10.250567 6.539002 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007197 9.044301 9.000912 7.907740 6.705059 27 C 8.681514 9.584463 9.342099 8.136515 7.060658 28 C 10.064723 10.967882 10.702922 9.477297 8.425724 29 C 10.819724 11.822558 11.684574 10.514503 9.381476 30 C 10.294141 11.397406 11.421933 10.345959 9.123469 31 C 8.937398 10.064996 10.149498 9.124018 7.869234 32 H 7.941145 8.373944 8.099020 7.351389 6.863982 33 H 9.045012 10.002340 10.063064 9.176827 8.130038 34 H 5.095205 5.981322 5.821133 4.711847 3.530274 35 H 6.793331 8.061547 8.386171 7.534952 6.162567 36 H 2.942464 4.261708 5.272135 5.280892 4.280835 37 H 1.084442 2.133519 3.385783 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242440 9.030475 8.656150 7.397833 6.423783 42 H 11.897788 12.889513 12.723598 11.533926 10.422772 43 H 11.020935 12.176366 12.284338 11.254791 9.999591 44 H 6.997695 8.150166 8.470821 7.718532 6.494199 45 H 5.340782 6.428874 6.725173 6.024506 4.851137 46 H 6.462572 7.449559 7.319930 6.159998 4.928602 47 H 6.816816 7.974054 8.116755 7.143953 5.827790 48 H 7.844563 8.946693 8.938780 7.825274 6.543149 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393949 1.384266 32 H 5.566377 5.501239 6.282210 7.050815 7.102795 33 H 3.044397 3.530865 3.905801 3.892717 3.446150 34 H 3.196982 3.608850 4.993294 5.876874 5.635211 35 H 2.757771 4.039479 4.998047 5.054798 4.098658 36 H 7.296724 8.316996 9.605643 10.030705 9.208098 37 H 8.305058 9.120002 10.488703 11.129222 10.479333 38 H 10.015580 10.600512 11.984763 12.809258 12.338385 39 H 8.135365 8.179839 9.467764 10.597867 10.570867 40 H 5.900579 6.141443 7.484878 8.489641 8.322680 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750577 3.990142 4.925312 4.984217 4.056047 45 H 3.461280 4.469455 5.690259 6.121090 5.430065 46 H 3.332375 3.678594 4.771558 5.477324 5.249567 47 H 4.010728 4.743404 5.667703 5.991347 5.427270 48 H 2.669075 3.205863 3.957410 4.272392 3.877653 31 32 33 34 35 31 C 0.000000 32 H 6.408499 0.000000 33 H 2.985802 4.162234 0.000000 34 H 4.435171 5.012071 4.928370 0.000000 35 H 2.823036 7.125888 4.723105 3.494267 0.000000 36 H 7.844615 8.823118 8.540503 5.240487 5.211905 37 H 9.100581 8.398585 9.217991 5.625553 6.805910 38 H 10.991416 9.119759 10.834869 7.001989 8.928492 39 H 9.425215 7.400108 9.455565 4.997915 8.072672 40 H 7.126335 6.512530 7.556244 2.755473 5.623740 41 H 3.366938 5.160047 4.110507 3.168631 4.522089 42 H 3.386794 7.810529 4.654806 6.930187 6.062214 43 H 2.135496 7.895856 3.966501 6.556837 4.571281 44 H 2.819349 5.160287 2.701156 3.632108 2.565127 45 H 4.112965 4.601915 3.798856 2.537832 3.069297 46 H 4.259635 7.385767 6.174253 2.651932 3.061315 47 H 4.434029 8.584136 6.758979 3.894314 2.513376 48 H 3.078350 7.834962 5.639176 3.746410 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336577 0.000000 38 H 4.726982 2.457850 0.000000 39 H 6.291327 4.956957 4.302717 0.000000 40 H 4.746933 4.297682 4.956361 2.472530 0.000000 41 H 8.220916 8.792476 10.068830 7.338638 5.459854 42 H 11.094660 12.212305 13.880692 11.576598 9.511268 43 H 9.717273 11.122342 13.085525 11.532170 9.240422 44 H 5.987063 7.000676 8.946525 8.243246 6.076105 45 H 4.834290 5.445713 7.241024 6.599394 4.560341 46 H 5.818012 6.900150 8.476693 6.381204 4.040966 47 H 5.393560 7.007565 8.908174 7.554910 5.156740 48 H 6.714600 8.126157 9.937346 8.086491 5.700593 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472766 5.981084 4.535983 0.000000 45 H 4.538761 7.176218 6.086206 1.772237 0.000000 46 H 3.518043 6.437436 6.084155 4.762071 4.409463 47 H 4.912110 6.911076 6.007948 4.909359 4.851878 48 H 3.563556 5.173851 4.576170 4.425116 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729778 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5050726724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4626182400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000016 0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3659 3554. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3076 1616. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000001547 0.000000993 2 9 0.000000383 0.000001732 0.000001190 3 9 -0.000001331 -0.000000181 -0.000000532 4 8 -0.000000335 -0.000000190 -0.000000353 5 7 0.000001084 -0.000000428 0.000000243 6 7 0.000001557 -0.000001096 -0.000000061 7 7 0.000001773 -0.000001199 -0.000000042 8 7 -0.000000290 0.000000316 0.000000207 9 7 -0.000000188 -0.000002954 -0.000001906 10 6 0.000001762 -0.000001377 -0.000000439 11 6 0.000001754 -0.000000272 0.000000145 12 6 0.000000861 0.000000221 0.000000488 13 6 -0.000000044 0.000000420 0.000000339 14 6 -0.000000484 0.000001157 0.000000480 15 6 -0.000001439 0.000001273 0.000000315 16 6 -0.000000180 0.000000889 0.000000555 17 6 0.000000190 0.000000877 0.000000572 18 6 0.000000020 0.000000279 0.000000088 19 6 -0.000000021 -0.000002519 -0.000001508 20 6 -0.000000068 -0.000000444 -0.000000306 21 6 0.000000364 -0.000000582 -0.000000299 22 6 0.000000382 -0.000001175 -0.000000591 23 6 -0.000000081 -0.000001745 -0.000001159 24 6 -0.000000579 -0.000001661 -0.000001270 25 6 -0.000000523 -0.000000988 -0.000000737 26 6 -0.000000316 0.000000626 0.000000312 27 6 -0.000000719 0.000000101 -0.000000165 28 6 -0.000000910 0.000000289 -0.000000116 29 6 -0.000000660 0.000000945 0.000000387 30 6 -0.000000205 0.000001428 0.000000821 31 6 -0.000000110 0.000001288 0.000000706 32 1 0.000001916 -0.000002100 -0.000000650 33 1 0.000001480 0.000000076 0.000000553 34 1 -0.000000388 -0.000000288 -0.000000261 35 1 -0.000000244 0.000001626 0.000000899 36 1 0.000000338 0.000001038 0.000000762 37 1 0.000000763 -0.000000168 0.000000166 38 1 0.000000720 -0.000001312 -0.000000565 39 1 -0.000000879 -0.000002075 -0.000001570 40 1 -0.000000863 -0.000000922 -0.000000815 41 1 -0.000000907 -0.000000383 -0.000000522 42 1 -0.000000804 0.000001040 0.000000380 43 1 -0.000000011 0.000001920 0.000001178 44 1 0.000001190 0.000000806 0.000000857 45 1 0.000001092 0.000000177 0.000000423 46 1 -0.000001711 0.000000766 -0.000000080 47 1 -0.000001724 0.000001739 0.000000521 48 1 -0.000001620 0.000001487 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002954 RMS 0.000000978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000043 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 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= -1.38D-10 DEPred=-2.08D-11 R= 6.66D+00 Trust test= 6.66D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00078 0.00269 0.00364 0.00522 Eigenvalues --- 0.00784 0.01044 0.01072 0.01141 0.01406 Eigenvalues --- 0.01447 0.01753 0.01830 0.01870 0.01931 Eigenvalues --- 0.01975 0.02016 0.02035 0.02128 0.02142 Eigenvalues --- 0.02182 0.02209 0.02235 0.02320 0.02342 Eigenvalues --- 0.02378 0.02488 0.02584 0.02849 0.03049 Eigenvalues --- 0.03201 0.03344 0.03635 0.04117 0.04627 Eigenvalues --- 0.04683 0.04895 0.05161 0.05256 0.05378 Eigenvalues --- 0.05665 0.06283 0.06448 0.06690 0.07384 Eigenvalues --- 0.07723 0.08570 0.09103 0.09538 0.10785 Eigenvalues --- 0.10968 0.11532 0.12590 0.13186 0.13311 Eigenvalues --- 0.13503 0.13739 0.14239 0.14853 0.14907 Eigenvalues --- 0.15300 0.15646 0.15846 0.15943 0.16210 Eigenvalues --- 0.16630 0.17106 0.17597 0.18991 0.19295 Eigenvalues --- 0.20043 0.20439 0.20907 0.21209 0.21734 Eigenvalues --- 0.22042 0.22282 0.22732 0.22869 0.23839 Eigenvalues --- 0.24181 0.24849 0.25477 0.26574 0.26770 Eigenvalues --- 0.27464 0.28312 0.29044 0.29559 0.30606 Eigenvalues --- 0.30931 0.31659 0.32688 0.33403 0.33494 Eigenvalues --- 0.33874 0.34259 0.34520 0.34711 0.34857 Eigenvalues --- 0.35255 0.35370 0.35504 0.35569 0.35681 Eigenvalues --- 0.35762 0.36064 0.36182 0.36334 0.36616 Eigenvalues --- 0.36960 0.37197 0.38619 0.39085 0.39729 Eigenvalues --- 0.40440 0.40985 0.42409 0.43001 0.43562 Eigenvalues --- 0.44628 0.44719 0.45636 0.46646 0.47106 Eigenvalues --- 0.47386 0.48287 0.49194 0.49557 0.50102 Eigenvalues --- 0.50459 0.51092 0.52827 0.54150 0.57002 Eigenvalues --- 0.60794 0.63010 1.22770 Eigenvalue 1 is 1.41D-07 Eigenvector: D59 D57 D56 D5 D54 1 0.24146 0.22927 0.22116 -0.20948 0.20897 D62 D58 D18 D60 D55 1 0.20400 0.19876 0.19254 0.19182 0.17846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-1.36446004D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71764 0.27690 0.04286 -0.00969 -0.02771 Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91401 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00001 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91493 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 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0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08394 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.12788 0.00000 0.00000 0.00000 0.00000 3.12787 D3 0.00813 0.00000 0.00000 -0.00001 -0.00001 0.00812 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25632 0.00000 0.00000 -0.00001 -0.00001 1.25631 D6 -0.85771 0.00000 0.00000 -0.00001 -0.00001 -0.85772 D7 -2.95831 0.00000 0.00000 -0.00001 -0.00001 -2.95832 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00530 D9 3.08616 0.00000 0.00000 0.00000 0.00000 3.08616 D10 -0.00646 0.00000 0.00000 0.00001 0.00001 -0.00645 D11 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D12 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08078 D13 0.06775 0.00000 0.00000 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2.04276 D51 -1.06638 0.00000 0.00000 0.00000 0.00000 -1.06638 D52 -2.13160 0.00000 0.00000 0.00000 0.00000 -2.13160 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00615 0.00000 0.00000 0.00001 0.00001 1.00616 D55 3.10289 0.00000 0.00000 0.00000 0.00000 3.10290 D56 -1.08932 0.00000 0.00000 0.00001 0.00001 -1.08932 D57 -1.13240 0.00000 0.00000 0.00000 0.00000 -1.13239 D58 0.96434 0.00000 0.00000 0.00000 0.00000 0.96434 D59 3.05531 0.00000 0.00000 0.00000 0.00000 3.05532 D60 3.08409 0.00000 0.00000 0.00001 0.00001 3.08410 D61 -1.10236 0.00000 0.00000 0.00000 0.00000 -1.10235 D62 0.98861 0.00000 0.00000 0.00001 0.00001 0.98862 D63 2.36903 0.00000 0.00000 0.00003 0.00003 2.36906 D64 -0.78773 0.00000 0.00000 0.00002 0.00002 -0.78771 D65 -1.76548 0.00000 0.00000 0.00003 0.00003 -1.76545 D66 1.36094 0.00000 0.00000 0.00002 0.00002 1.36096 D67 0.30902 0.00000 0.00000 0.00003 0.00003 0.30905 D68 -2.84774 0.00000 0.00000 0.00002 0.00002 -2.84772 D69 -0.01464 0.00000 0.00000 0.00001 0.00001 -0.01463 D70 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02656 D73 2.83220 0.00000 0.00000 -0.00001 -0.00001 2.83219 D74 -0.30739 0.00000 0.00000 -0.00001 -0.00001 -0.30740 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82279 0.00000 0.00000 0.00000 0.00000 2.82279 D77 3.13208 0.00000 0.00000 0.00000 0.00000 3.13208 D78 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02836 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13838 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13617 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D115 -0.00092 0.00000 0.00000 0.00001 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00001 0.00001 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.979467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992584 7.929224 6.676426 2 9 0 -2.010210 10.812057 2.836340 3 9 0 2.406627 9.473006 -0.004659 4 8 0 1.072752 8.393408 4.466320 5 7 0 1.119685 11.166054 5.085616 6 7 0 2.149011 10.902426 5.922050 7 7 0 2.709443 12.540048 4.466598 8 7 0 -0.511095 7.358982 6.486021 9 7 0 3.787761 4.282289 11.980701 10 6 0 3.073331 11.750891 5.512025 11 6 0 1.474233 12.137617 4.226537 12 6 0 -0.104103 10.395694 5.143556 13 6 0 -0.064846 9.168878 4.191194 14 6 0 -1.365211 8.318853 4.371065 15 6 0 -1.373267 7.103146 3.433108 16 6 0 -1.498686 7.859556 5.799547 17 6 0 -2.208927 7.238152 8.040444 18 6 0 -0.890681 7.009081 7.765405 19 6 0 2.996813 4.745340 11.270045 20 6 0 0.109857 6.431289 8.681856 21 6 0 -0.108040 6.401642 10.064627 22 6 0 0.832828 5.846580 10.917010 23 6 0 2.017091 5.317955 10.390763 24 6 0 2.250660 5.350222 9.011740 25 6 0 1.300420 5.904106 8.168140 26 6 0 0.060049 9.652960 2.749176 27 6 0 1.185047 9.327088 1.993798 28 6 0 1.309014 9.802149 0.698356 29 6 0 0.347653 10.602821 0.104265 30 6 0 -0.780349 10.934225 0.846546 31 6 0 -0.902601 10.458340 2.140680 32 1 0 4.042179 11.806816 5.987715 33 1 0 0.810168 12.515911 3.462743 34 1 0 0.910069 7.951525 5.318861 35 1 0 -2.220235 8.956022 4.134780 36 1 0 -2.757185 7.025031 8.945911 37 1 0 -1.010824 6.829971 10.485970 38 1 0 0.658639 5.829042 11.986657 39 1 0 3.169318 4.941151 8.607084 40 1 0 1.475261 5.925638 7.098986 41 1 0 1.959309 8.707857 2.426232 42 1 0 0.479459 10.957088 -0.910802 43 1 0 -1.564421 11.557479 0.433567 44 1 0 -0.944007 11.046237 4.897739 45 1 0 -0.211461 10.060724 6.175614 46 1 0 -0.493094 6.482669 3.614053 47 1 0 -2.269043 6.500645 3.600162 48 1 0 -1.365171 7.425122 2.389391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901229 0.000000 3 F 8.727636 5.419666 0.000000 4 O 4.650483 4.243979 4.788988 0.000000 5 N 5.469781 3.870504 5.516659 2.841355 0.000000 6 N 5.987071 5.179662 6.102089 3.093971 1.352270 7 N 7.658730 5.283826 5.430523 4.457957 2.190519 8 N 2.553276 5.243209 7.423686 2.767273 4.371999 9 N 9.349253 12.644116 13.133923 8.985460 10.101834 10 C 7.263353 5.820919 6.005585 4.045801 2.083409 11 C 6.607948 3.978831 5.086504 3.773299 1.344491 12 C 4.095911 3.021563 5.801658 2.419254 1.447228 13 C 4.035439 2.884460 4.879125 1.403986 2.488336 14 C 2.848657 2.997911 5.891161 2.440962 3.846017 15 C 3.718024 3.810229 5.632235 2.952171 5.045078 16 C 1.733638 4.214204 7.179380 2.945299 4.277674 17 C 1.718209 6.316247 9.540524 4.987825 5.936252 18 C 2.539790 6.325476 8.793012 4.081102 5.338846 19 C 8.192150 11.532680 12.240020 7.956198 9.110233 20 C 3.986314 7.606304 9.485923 4.748454 6.030812 21 C 4.704679 8.678602 10.823463 6.058254 6.999820 22 C 6.078958 9.901316 11.615105 6.939402 7.898370 23 C 6.761055 10.172198 11.201830 6.741603 7.946709 24 C 6.292578 9.280205 9.915499 5.595470 7.107563 25 C 4.975560 7.967204 8.986400 4.466758 6.101043 26 C 5.264326 2.374253 3.622487 2.358097 2.978462 27 C 6.429123 3.622800 2.346781 2.645323 3.597973 28 C 7.599270 4.075308 1.344366 4.029631 4.598275 29 C 7.842104 3.614904 2.351110 4.943156 5.072191 30 C 6.921814 2.342384 3.607842 4.795049 4.651192 31 C 5.597986 1.354939 4.065015 3.684367 3.641861 32 H 8.062129 6.895805 6.635529 4.773206 3.124953 33 H 6.769518 3.354107 4.881683 4.251017 2.133455 34 H 4.132091 4.782634 5.735369 0.973937 3.229790 35 H 2.847947 2.274846 6.229773 3.357114 4.116236 36 H 2.454289 7.226782 10.619333 6.050423 6.861492 37 H 4.432646 8.681740 11.345391 6.559101 7.245999 38 H 6.777960 10.755533 12.654075 7.956314 8.736168 39 H 7.115128 9.726075 9.761226 5.784427 7.439836 40 H 4.914727 7.361776 7.994562 3.630817 5.625127 41 H 6.572036 4.511422 2.587427 2.246513 3.717530 42 H 8.876321 4.501173 2.595683 5.986476 6.034118 43 H 7.360515 2.554937 4.506250 5.764471 5.385090 44 H 4.132332 2.332594 6.142907 3.360200 2.075688 45 H 3.539597 3.866620 6.737624 2.711242 2.044945 46 H 4.209287 4.652964 5.517751 2.613266 5.167268 47 H 3.468104 4.386193 6.609959 3.937052 5.954502 48 H 4.613161 3.476660 4.914445 3.345845 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466568 6.425992 0.000000 9 N 9.122443 11.216733 7.624809 0.000000 10 C 1.319993 1.359448 5.752013 9.906271 0.000000 11 C 2.203585 1.321107 5.646428 11.277662 2.087858 12 C 2.437079 3.601745 3.345068 9.963277 3.473963 13 C 3.301851 4.374622 2.956533 9.969842 4.273119 14 C 4.629272 5.867743 2.474653 10.037606 5.725498 15 C 5.747678 6.877247 3.182620 10.375683 6.759857 16 C 4.751817 6.433670 1.302750 8.885382 6.010699 17 C 6.075041 8.066774 2.305096 7.760350 7.393239 18 C 5.272175 7.377982 1.379616 6.862356 6.578441 19 C 8.199362 10.350215 6.482548 1.159762 9.068539 20 C 5.636111 7.864043 2.463308 5.387723 6.864996 21 C 6.520144 8.772466 3.726309 4.831176 7.711146 22 C 7.227970 9.483249 4.871053 3.508571 8.312317 23 C 7.153539 9.366627 5.079816 2.595338 8.142506 24 C 6.354800 8.518356 4.247548 3.509686 7.341210 25 C 5.545109 7.728032 2.868410 4.832471 6.662062 26 C 3.999007 4.278329 4.421827 11.311985 4.595053 27 C 4.340747 4.331471 5.189451 11.487487 4.671013 28 C 5.403997 4.863840 6.540560 12.802514 5.484689 29 C 6.097645 5.325490 7.210183 13.886439 6.163704 30 C 5.860281 5.278455 6.682704 13.750828 6.106102 31 C 4.879376 4.773915 5.351755 12.528732 5.370725 32 H 2.099123 2.151189 6.384656 9.622843 1.080775 33 H 3.231721 2.148383 6.122080 12.215326 3.147494 34 H 3.256783 5.001864 1.932116 8.131698 4.376323 35 H 5.106186 6.103857 3.316629 10.931526 6.142470 36 H 6.946128 8.964579 3.347762 7.718090 8.253499 37 H 6.884679 9.092755 4.065609 5.634831 8.101599 38 H 8.046111 10.285654 5.828035 3.490542 9.100544 39 H 6.617193 8.665930 4.887766 3.492544 7.480720 40 H 5.158250 7.225170 2.525036 5.646185 6.245466 41 H 4.131933 4.405847 4.940065 10.687225 4.474731 42 H 7.034078 6.032828 8.284959 14.889213 6.972158 43 H 6.658988 5.957910 7.441040 14.659828 6.880181 44 H 3.261389 3.970523 4.038057 10.876993 4.124669 45 H 2.518847 4.195172 2.735972 9.114994 3.753249 46 H 5.642856 6.904703 3.002740 9.652368 6.638965 47 H 6.654776 7.874670 3.486446 10.575416 7.730541 48 H 6.076249 6.861468 4.185235 11.332402 6.939988 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344163 1.553580 0.000000 14 C 4.760912 2.549589 1.563919 0.000000 15 C 5.838123 3.921388 2.560060 1.535503 0.000000 16 C 5.441912 2.967690 2.521313 1.506430 2.487553 17 C 7.219163 4.774130 4.810562 3.917157 4.684453 18 C 6.664705 4.354532 4.256960 3.669091 4.360108 19 C 10.323518 8.892472 8.891095 8.910285 9.277631 20 C 7.367059 5.318068 5.262219 4.931698 5.495490 21 C 8.335963 6.337934 6.492817 6.137820 6.787485 22 C 9.206029 7.409795 7.555136 7.334365 7.902823 23 C 9.208701 7.603689 7.589382 7.528753 7.942947 24 C 8.340847 6.779716 6.571252 6.589625 6.879442 25 C 7.377202 5.594208 5.323419 5.230141 5.568378 26 C 3.218078 2.512301 1.526222 2.538057 3.003949 27 C 3.601087 3.567184 2.532945 3.629290 3.682729 28 C 4.234355 4.702021 3.806369 4.779166 4.685948 29 C 4.540694 5.063737 4.350786 5.133808 5.127424 30 C 4.237408 4.383106 3.849034 4.427693 4.660366 31 C 3.580518 3.107859 2.563036 3.125064 3.626185 32 H 3.131378 4.460440 5.201333 6.634705 7.614301 33 H 1.080495 2.855931 3.535382 4.813794 5.836633 34 H 4.362891 2.652026 1.924588 2.492016 3.080493 35 H 4.876480 2.751054 2.166608 1.092191 2.154726 36 H 8.143459 5.732200 5.869591 4.953866 5.684394 37 H 8.574795 6.486748 6.781560 6.303525 7.067450 38 H 10.034081 8.262211 8.511591 8.263920 8.883423 39 H 8.593697 7.243159 6.916182 7.065032 7.216601 40 H 6.843949 5.128304 4.620150 4.608395 4.789499 41 H 3.903799 3.806615 2.724855 3.871192 3.833400 42 H 5.364277 6.108269 5.433629 6.185564 6.095491 43 H 4.894547 5.066189 4.698288 5.102183 5.373534 44 H 2.736696 1.090445 2.190116 2.809524 4.228164 45 H 3.309675 1.090356 2.180552 2.760734 4.197428 46 H 6.018633 4.219296 2.780685 2.169153 1.091988 47 H 6.795580 4.715977 3.511021 2.171885 1.092397 48 H 5.800425 4.242643 2.824540 2.173887 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735256 6.613937 5.702599 0.000000 20 C 3.596534 2.537558 1.474721 4.227961 0.000000 21 C 4.717024 3.034929 2.503584 3.719741 1.400148 22 C 5.972977 4.411733 3.775514 2.453608 2.420844 23 C 6.316620 5.202922 4.267031 1.435576 2.792386 24 C 5.538279 4.939192 3.764729 2.454092 2.420860 25 C 4.155600 3.756529 2.486783 3.720524 1.399738 26 C 3.866616 6.243162 5.749482 10.262287 6.751173 27 C 4.882601 7.241867 6.556924 10.503507 7.366939 28 C 6.138322 8.535587 7.910946 11.839789 8.748539 29 C 6.585644 8.991108 8.552280 12.884206 9.541136 30 C 5.873824 8.213036 7.955472 12.697187 9.080802 31 C 4.527284 6.847139 6.598111 11.453781 7.747851 32 H 6.805692 8.010163 7.107148 8.880329 7.184555 33 H 5.698518 7.610849 7.192424 11.230189 8.046875 34 H 2.457970 4.200482 3.180641 7.074652 3.776399 35 H 2.119981 4.266780 4.328941 9.790783 5.699079 36 H 3.489965 1.079758 2.208549 6.611134 2.939760 37 H 4.822925 2.753663 2.729100 4.584933 2.160949 38 H 6.859837 5.077512 4.648855 2.674883 3.403759 39 H 6.179774 5.875612 4.633395 2.675717 3.403880 40 H 3.777954 4.022720 2.686195 4.594122 2.150694 41 H 4.904752 7.145180 6.286100 9.746332 6.909129 42 H 7.650918 10.058962 9.630193 13.903090 10.613131 43 H 6.517109 8.771349 8.654346 13.588206 9.854710 44 H 3.357955 5.096875 4.952271 9.789671 6.060356 45 H 2.577501 3.928660 3.507321 8.031161 4.422362 46 H 2.771898 4.807055 4.203440 8.591390 5.103804 47 H 2.697663 4.501514 4.416745 9.467705 5.611380 48 H 3.440308 5.716754 5.412925 10.250568 6.539000 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788821 2.426247 1.399036 0.000000 25 C 2.414118 2.788950 2.407747 1.386147 0.000000 26 C 8.007194 9.044293 9.000897 7.907720 6.705043 27 C 8.681508 9.584451 9.342080 8.136491 7.060638 28 C 10.064717 10.967870 10.702903 9.477273 8.425704 29 C 10.819721 11.822549 11.684557 10.514482 9.381458 30 C 10.294140 11.397399 11.421919 10.345940 9.123455 31 C 8.937397 10.064990 10.149484 9.124000 7.869220 32 H 7.941122 8.373905 8.098958 7.351317 6.863926 33 H 9.045013 10.002329 10.063036 9.176790 8.130011 34 H 5.095191 5.981307 5.821115 4.711827 3.530253 35 H 6.793328 8.061542 8.386166 7.534947 6.162564 36 H 2.942467 4.261711 5.272137 5.280894 4.280837 37 H 1.084442 2.133520 3.385783 3.873021 3.401678 38 H 2.147060 1.083879 2.157193 3.407923 3.872802 39 H 3.872795 3.408041 2.156645 1.083982 2.147727 40 H 3.395357 3.872503 3.390967 2.142656 1.083570 41 H 8.242429 9.030459 8.656127 7.397804 6.423758 42 H 11.897785 12.889504 12.723581 11.533903 10.422753 43 H 11.020936 12.176361 12.284325 11.254774 9.999578 44 H 6.997702 8.150166 8.470811 7.718516 6.494189 45 H 5.340786 6.428871 6.725160 6.024489 4.851125 46 H 6.462564 7.449555 7.319931 6.160004 4.928604 47 H 6.816821 7.974063 8.116771 7.143974 5.827808 48 H 7.844561 8.946691 8.938781 7.825276 6.543149 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385003 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394847 2.378987 2.720684 2.393949 1.384266 32 H 5.566380 5.501239 6.282213 7.050823 7.102803 33 H 3.044395 3.530854 3.905789 3.892712 3.446152 34 H 3.196983 3.608855 4.993299 5.876878 5.635212 35 H 2.757774 4.039484 4.998053 5.054804 4.098663 36 H 7.296736 8.317002 9.605650 10.030717 9.208115 37 H 8.305060 9.120001 10.488702 11.129224 10.479337 38 H 10.015574 10.600503 11.984753 12.809251 12.338381 39 H 8.135342 8.179812 9.467736 10.597841 10.570844 40 H 5.900559 6.141419 7.484854 8.489620 8.322663 41 H 2.145856 1.081632 2.146139 3.402918 3.867537 42 H 3.907952 3.404623 2.147425 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162369 1.083405 44 H 2.750577 3.990140 4.925310 4.984215 4.056044 45 H 3.461282 4.469457 5.690260 6.121091 5.430065 46 H 3.332376 3.678600 4.771565 5.477327 5.249567 47 H 4.010729 4.743408 5.667707 5.991347 5.427268 48 H 2.669076 3.205867 3.957414 4.272393 3.877653 31 32 33 34 35 31 C 0.000000 32 H 6.408504 0.000000 33 H 2.985805 4.162234 0.000000 34 H 4.435170 5.012060 4.928364 0.000000 35 H 2.823040 7.125884 4.723112 3.494261 0.000000 36 H 7.844633 8.823137 8.540544 5.240480 5.211911 37 H 9.100584 8.398578 9.218006 5.625542 6.805907 38 H 10.991412 9.119727 10.834865 7.001975 8.928488 39 H 9.425194 7.400022 9.455518 4.997896 8.072668 40 H 7.126318 6.512468 7.556210 2.755449 5.623738 41 H 3.366935 5.160044 4.110493 3.168635 4.522091 42 H 3.386795 7.810541 4.654803 6.930190 6.062220 43 H 2.135497 7.895866 3.966506 6.556837 4.571286 44 H 2.819347 5.160289 2.701164 3.632105 2.565125 45 H 4.112964 4.601913 3.798861 2.537829 3.069290 46 H 4.259634 7.385764 6.174253 2.651938 3.061314 47 H 4.434028 8.584136 6.758983 3.894321 2.513379 48 H 3.078350 7.834961 5.639178 3.746414 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726985 2.457850 0.000000 39 H 6.291328 4.956958 4.302717 0.000000 40 H 4.746936 4.297685 4.956363 2.472530 0.000000 41 H 8.220914 8.792469 10.068816 7.338606 5.459823 42 H 11.094671 12.212307 13.880685 11.576571 9.511246 43 H 9.717293 11.122347 13.085522 11.532149 9.240406 44 H 5.987103 7.000692 8.946528 8.243225 6.076091 45 H 4.834323 5.445723 7.241024 6.599374 4.560327 46 H 5.817987 6.900138 8.476687 6.381215 4.040973 47 H 5.393542 7.007561 8.908180 7.554936 5.156763 48 H 6.714590 8.126152 9.937344 8.086495 5.700595 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950528 2.518976 0.000000 44 H 4.472764 5.981083 4.535980 0.000000 45 H 4.538762 7.176220 6.086205 1.772238 0.000000 46 H 3.518048 6.437437 6.084154 4.762072 4.409466 47 H 4.912113 6.911074 6.007944 4.909362 4.851882 48 H 3.563556 5.173850 4.576170 4.425118 4.755305 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774410 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320461 0.0729782 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5054944166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4630399885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000028 -0.000007 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3666 3516. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3667 3479. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000885 0.000002512 0.000001306 2 9 -0.000000032 0.000001821 0.000001149 3 9 -0.000001207 -0.000000210 -0.000000487 4 8 -0.000000261 0.000000133 0.000000028 5 7 -0.000000611 0.000000326 0.000000049 6 7 0.000001313 -0.000001719 0.000000195 7 7 0.000000241 -0.000000175 -0.000000405 8 7 -0.000000085 -0.000000512 0.000001075 9 7 0.000000367 -0.000003361 -0.000001359 10 6 0.000002191 -0.000001577 -0.000000526 11 6 0.000002939 -0.000001250 -0.000000261 12 6 0.000002020 -0.000000249 -0.000000198 13 6 0.000000344 0.000000606 0.000001454 14 6 -0.000001814 0.000000906 -0.000000549 15 6 -0.000001036 0.000000561 -0.000000010 16 6 0.000000520 0.000000746 0.000000415 17 6 0.000001120 0.000000362 -0.000000013 18 6 -0.000000025 0.000000669 0.000001191 19 6 -0.000000321 -0.000002105 -0.000001862 20 6 0.000000075 -0.000000462 -0.000000664 21 6 0.000000510 -0.000000438 -0.000001390 22 6 0.000000240 -0.000001106 -0.000000169 23 6 -0.000000228 -0.000001980 -0.000001807 24 6 -0.000000382 -0.000002149 -0.000000928 25 6 -0.000001591 -0.000000373 -0.000000391 26 6 0.000000234 0.000000406 0.000000625 27 6 -0.000001189 0.000000079 0.000000230 28 6 -0.000001131 0.000000139 -0.000000384 29 6 -0.000000705 0.000000933 0.000000852 30 6 -0.000000335 0.000001289 0.000001037 31 6 -0.000000505 0.000001800 -0.000000108 32 1 0.000002378 -0.000002132 -0.000000396 33 1 0.000001740 -0.000000102 0.000001239 34 1 -0.000000105 -0.000000079 -0.000001013 35 1 -0.000000607 0.000001729 0.000000730 36 1 0.000000489 0.000001128 0.000000486 37 1 0.000000954 -0.000000273 0.000000131 38 1 0.000000831 -0.000001304 -0.000000650 39 1 -0.000000882 -0.000001937 -0.000001494 40 1 -0.000001019 -0.000000906 -0.000000377 41 1 -0.000000394 -0.000000489 -0.000000555 42 1 -0.000000709 0.000001163 0.000000356 43 1 0.000000065 0.000001783 0.000001238 44 1 0.000001536 0.000000909 0.000000862 45 1 0.000001075 0.000000090 0.000000328 46 1 -0.000001764 0.000000788 -0.000000111 47 1 -0.000001636 0.000002154 0.000000706 48 1 -0.000001726 0.000001858 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003361 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001286 RMS 0.000000348 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 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= 1.28D-10 DEPred=-6.98D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00095 0.00256 0.00427 0.00459 Eigenvalues --- 0.00575 0.00771 0.00811 0.01215 0.01359 Eigenvalues --- 0.01551 0.01611 0.01636 0.01861 0.01876 Eigenvalues --- 0.01964 0.02004 0.02035 0.02139 0.02155 Eigenvalues --- 0.02172 0.02178 0.02256 0.02286 0.02359 Eigenvalues --- 0.02434 0.02494 0.02536 0.02744 0.02829 Eigenvalues --- 0.03085 0.03314 0.03462 0.03961 0.04244 Eigenvalues --- 0.04588 0.04716 0.04795 0.05097 0.05292 Eigenvalues --- 0.05588 0.05607 0.05724 0.06380 0.06795 Eigenvalues --- 0.07373 0.07659 0.08161 0.08929 0.10669 Eigenvalues --- 0.11482 0.12161 0.12340 0.12647 0.13303 Eigenvalues --- 0.13449 0.13613 0.14039 0.14615 0.14825 Eigenvalues --- 0.15318 0.15600 0.15808 0.15839 0.16071 Eigenvalues --- 0.16840 0.17003 0.17539 0.18846 0.19166 Eigenvalues --- 0.19997 0.20227 0.20520 0.20799 0.21355 Eigenvalues --- 0.21632 0.21990 0.22314 0.22684 0.22950 Eigenvalues --- 0.23887 0.23942 0.24517 0.24986 0.26180 Eigenvalues --- 0.27223 0.27632 0.28195 0.29072 0.29437 Eigenvalues --- 0.30314 0.30893 0.31988 0.33155 0.33388 Eigenvalues --- 0.34024 0.34483 0.34575 0.34838 0.34901 Eigenvalues --- 0.35216 0.35421 0.35466 0.35596 0.35643 Eigenvalues --- 0.35751 0.35863 0.36044 0.36211 0.36489 Eigenvalues --- 0.36787 0.37217 0.38085 0.38351 0.39113 Eigenvalues --- 0.40229 0.41027 0.42529 0.42792 0.43962 Eigenvalues --- 0.44200 0.44652 0.45197 0.45614 0.46989 Eigenvalues --- 0.47238 0.47936 0.48376 0.49191 0.49842 Eigenvalues --- 0.50781 0.50879 0.51456 0.53499 0.57891 Eigenvalues --- 0.60308 0.63252 1.22536 Eigenvalue 1 is 1.74D-07 Eigenvector: D75 D76 D59 D73 D74 1 -0.31597 -0.31445 -0.23432 -0.23428 -0.23276 D57 D58 D62 D56 D60 1 -0.23110 -0.22859 -0.16215 -0.16076 -0.15894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-6.20324050D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05513 0.48650 0.17201 0.26232 0.02404 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 0.00000 0.00000 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 -0.00001 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00001 1.95459 A16 1.90153 0.00000 0.00000 0.00000 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91401 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00001 0.00001 1.90795 A26 1.92741 0.00000 0.00000 0.00000 -0.00001 1.92740 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92670 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91493 0.00000 0.00001 0.00000 0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92577 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.274842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992567 7.929266 6.676433 2 9 0 -2.010206 10.812071 2.836344 3 9 0 2.406602 9.472970 -0.004676 4 8 0 1.072758 8.393412 4.466309 5 7 0 1.119679 11.166051 5.085634 6 7 0 2.149000 10.902428 5.922077 7 7 0 2.709436 12.540055 4.466633 8 7 0 -0.511090 7.358972 6.486010 9 7 0 3.787761 4.282292 11.980697 10 6 0 3.073321 11.750898 5.512062 11 6 0 1.474234 12.137613 4.226558 12 6 0 -0.104103 10.395685 5.143562 13 6 0 -0.064843 9.168877 4.191192 14 6 0 -1.365209 8.318849 4.371055 15 6 0 -1.373256 7.103145 3.433095 16 6 0 -1.498678 7.859557 5.799539 17 6 0 -2.208913 7.238186 8.040447 18 6 0 -0.890674 7.009090 7.765402 19 6 0 2.996810 4.745338 11.270043 20 6 0 0.109860 6.431293 8.681852 21 6 0 -0.108040 6.401638 10.064621 22 6 0 0.832826 5.846575 10.917005 23 6 0 2.017090 5.317952 10.390757 24 6 0 2.250662 5.350224 9.011734 25 6 0 1.300424 5.904114 8.168137 26 6 0 0.060048 9.652961 2.749174 27 6 0 1.185037 9.327073 1.993790 28 6 0 1.308997 9.802125 0.698344 29 6 0 0.347642 10.602806 0.104259 30 6 0 -0.780352 10.934223 0.846544 31 6 0 -0.902601 10.458344 2.140679 32 1 0 4.042165 11.806827 5.987761 33 1 0 0.810172 12.515902 3.462761 34 1 0 0.910074 7.951519 5.318844 35 1 0 -2.220234 8.956015 4.134767 36 1 0 -2.757169 7.025082 8.945918 37 1 0 -1.010826 6.829961 10.485966 38 1 0 0.658635 5.829032 11.986652 39 1 0 3.169323 4.941160 8.607079 40 1 0 1.475267 5.925654 7.098985 41 1 0 1.959297 8.707836 2.426221 42 1 0 0.479446 10.957069 -0.910809 43 1 0 -1.564421 11.557481 0.433565 44 1 0 -0.944005 11.046230 4.897745 45 1 0 -0.211465 10.060709 6.175618 46 1 0 -0.493085 6.482667 3.614045 47 1 0 -2.269035 6.500647 3.600143 48 1 0 -1.365154 7.425129 2.389382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901212 0.000000 3 F 8.727615 5.419666 0.000000 4 O 4.650478 4.243979 4.788977 0.000000 5 N 5.469734 3.870502 5.516698 2.841354 0.000000 6 N 5.987024 5.179662 6.102140 3.093981 1.352271 7 N 7.658683 5.283823 5.430592 4.457955 2.190520 8 N 2.553277 5.243215 7.423673 2.767279 4.371992 9 N 9.349251 12.644114 13.133922 8.985465 10.101817 10 C 7.263307 5.820919 6.005653 4.045808 2.083411 11 C 6.607903 3.978828 5.086548 3.773288 1.344490 12 C 4.095869 3.021565 5.801672 2.419250 1.447225 13 C 4.035422 2.884464 4.879121 1.403984 2.488337 14 C 2.848655 2.997919 5.891144 2.440966 3.846017 15 C 3.718049 3.810243 5.632199 2.952169 5.045078 16 C 1.733640 4.214205 7.179361 2.945298 4.277658 17 C 1.718209 6.316235 9.540506 4.987822 5.936209 18 C 2.539790 6.325474 8.793000 4.081105 5.338820 19 C 8.192147 11.532680 12.240021 7.956205 9.110219 20 C 3.986312 7.606303 9.485915 4.748461 6.030792 21 C 4.704675 8.678602 10.823458 6.058262 6.999803 22 C 6.078954 9.901316 11.615103 6.939411 7.898354 23 C 6.761052 10.172197 11.201826 6.741609 7.946694 24 C 6.292578 9.280205 9.915493 5.595475 7.107548 25 C 4.975560 7.967203 8.986392 4.466762 6.101023 26 C 5.264309 2.374255 3.622485 2.358092 2.978473 27 C 6.429105 3.622802 2.346779 2.645313 3.598001 28 C 7.599250 4.075309 1.344365 4.029621 4.598309 29 C 7.842084 3.614903 2.351109 4.943147 5.072216 30 C 6.921797 2.342385 3.607840 4.795043 4.651209 31 C 5.597969 1.354940 4.065013 3.684365 3.641871 32 H 8.062084 6.895807 6.635605 4.773216 3.124956 33 H 6.769472 3.354098 4.881715 4.250998 2.133450 34 H 4.132088 4.782635 5.735353 0.973936 3.229790 35 H 2.847943 2.274853 6.229755 3.357118 4.116240 36 H 2.454287 7.226765 10.619314 6.050418 6.861441 37 H 4.432642 8.681744 11.345390 6.559113 7.245986 38 H 6.777955 10.755534 12.654075 7.956324 8.736154 39 H 7.115130 9.726073 9.761218 5.784428 7.439818 40 H 4.914728 7.361772 7.994550 3.630816 5.625104 41 H 6.572019 4.511425 2.587425 2.246503 3.717561 42 H 8.876301 4.501172 2.595681 5.986465 6.034145 43 H 7.360499 2.554938 4.506247 5.764466 5.385105 44 H 4.132288 2.332593 6.142918 3.360195 2.075680 45 H 3.539547 3.866622 6.737637 2.711244 2.044943 46 H 4.209309 4.652979 5.517721 2.613267 5.167269 47 H 3.468143 4.386201 6.609917 3.937053 5.954500 48 H 4.613181 3.476672 4.914398 3.345835 5.238194 6 7 8 9 10 6 N 0.000000 7 N 2.261466 0.000000 8 N 4.466562 6.425986 0.000000 9 N 9.122424 11.216711 7.624806 0.000000 10 C 1.319994 1.359449 5.752008 9.906248 0.000000 11 C 2.203583 1.321105 5.646419 11.277640 2.087857 12 C 2.437077 3.601743 3.345061 9.963263 3.473963 13 C 3.301857 4.374624 2.956533 9.969838 4.273125 14 C 4.629277 5.867746 2.474655 10.037606 5.725504 15 C 5.747684 6.877250 3.182620 10.375683 6.759864 16 C 4.751803 6.433655 1.302749 8.885379 6.010686 17 C 6.074995 8.066729 2.305095 7.760346 7.393193 18 C 5.272148 7.377956 1.379617 6.862353 6.578415 19 C 8.199346 10.350197 6.482546 1.159761 9.068521 20 C 5.636088 7.864022 2.463308 5.387721 6.864974 21 C 6.520124 8.772446 3.726311 4.831174 7.711125 22 C 7.227950 9.483229 4.871054 3.508570 8.312296 23 C 7.153521 9.366608 5.079813 2.595338 8.142486 24 C 6.354784 8.518338 4.247543 3.509686 7.341192 25 C 5.545089 7.728012 2.868405 4.832470 6.662041 26 C 3.999025 4.278345 4.421824 11.311982 4.595073 27 C 4.340784 4.331513 5.189442 11.487485 4.671058 28 C 5.404041 4.863897 6.540550 12.802512 5.484745 29 C 6.097677 5.325534 7.210175 13.886436 6.163746 30 C 5.860303 5.278481 6.682702 13.750826 6.106129 31 C 4.879390 4.773929 5.351756 12.528730 5.370742 32 H 2.099125 2.151190 6.384653 9.622818 1.080776 33 H 3.231717 2.148382 6.122067 12.215302 3.147492 34 H 3.256791 5.001863 1.932123 8.131703 4.376329 35 H 5.106193 6.103862 3.316634 10.931528 6.142478 36 H 6.946072 8.964524 3.347760 7.718088 8.253443 37 H 6.884662 9.092738 4.065616 5.634827 8.101580 38 H 8.046092 10.285635 5.828038 3.490540 9.100523 39 H 6.617175 8.665910 4.887759 3.492545 7.480701 40 H 5.158227 7.225147 2.525025 5.646183 6.245445 41 H 4.131977 4.405893 4.940055 10.687223 4.474784 42 H 7.034112 6.032876 8.284951 14.889209 6.972203 43 H 6.659006 5.957931 7.441040 14.659826 6.880202 44 H 3.261382 3.970516 4.038053 10.876979 4.124663 45 H 2.518843 4.195170 2.735965 9.114979 3.753247 46 H 5.642864 6.904709 3.002735 9.652365 6.638974 47 H 6.654779 7.874671 3.486449 10.575423 7.730546 48 H 6.076251 6.861467 4.185232 11.332400 6.939990 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344159 1.553579 0.000000 14 C 4.760911 2.549589 1.563921 0.000000 15 C 5.838121 3.921386 2.560060 1.535503 0.000000 16 C 5.441897 2.967674 2.521306 1.506429 2.487559 17 C 7.219121 4.774094 4.810548 3.917155 4.684469 18 C 6.664680 4.354511 4.256953 3.669093 4.360116 19 C 10.323499 8.892460 8.891093 8.910286 9.277633 20 C 7.367038 5.318052 5.262216 4.931699 5.495495 21 C 8.335946 6.337922 6.492815 6.137822 6.787490 22 C 9.206012 7.409783 7.555135 7.334368 7.902827 23 C 9.208682 7.603676 7.589379 7.528753 7.942947 24 C 8.340828 6.779702 6.571248 6.589625 6.879442 25 C 7.377179 5.594190 5.323413 5.230141 5.568381 26 C 3.218086 2.512306 1.526221 2.538053 3.003943 27 C 3.601114 3.567195 2.532943 3.629278 3.682705 28 C 4.234394 4.702034 3.806366 4.779152 4.685919 29 C 4.540725 5.063748 4.350783 5.133796 5.127403 30 C 4.237428 4.383115 3.849035 4.427688 4.660359 31 C 3.580528 3.107866 2.563038 3.125064 3.626185 32 H 3.131377 4.460440 5.201341 6.634713 7.614310 33 H 1.080493 2.855925 3.535370 4.813786 5.836624 34 H 4.362883 2.652024 1.924584 2.492017 3.080484 35 H 4.876483 2.751060 2.166612 1.092191 2.154726 36 H 8.143409 5.732158 5.869574 4.953863 5.684411 37 H 8.574782 6.486742 6.781563 6.303532 7.067459 38 H 10.034065 8.262201 8.511590 8.263924 8.883427 39 H 8.593674 7.243143 6.916175 7.065031 7.216600 40 H 6.843923 5.128281 4.620140 4.608392 4.789500 41 H 3.903827 3.806626 2.724854 3.871180 3.833372 42 H 5.364310 6.108281 5.433627 6.185552 6.095469 43 H 4.894566 5.066199 4.698289 5.102181 5.373531 44 H 2.736693 1.090444 2.190113 2.809524 4.228165 45 H 3.309675 1.090356 2.180553 2.760733 4.197425 46 H 6.018632 4.219294 2.780686 2.169154 1.091988 47 H 6.795576 4.715973 3.511019 2.171881 1.092396 48 H 5.800418 4.242637 2.824533 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226562 1.365975 0.000000 19 C 7.735255 6.613934 5.702596 0.000000 20 C 3.596534 2.537555 1.474719 4.227961 0.000000 21 C 4.717025 3.034923 2.503582 3.719739 1.400147 22 C 5.972978 4.411728 3.775513 2.453606 2.420844 23 C 6.316617 5.202917 4.267028 1.435577 2.792384 24 C 5.538275 4.939191 3.764727 2.454094 2.420860 25 C 4.155596 3.756527 2.486780 3.720524 1.399736 26 C 3.866607 6.243148 5.749475 10.262286 6.751170 27 C 4.882587 7.241851 6.556914 10.503508 7.366934 28 C 6.138306 8.535570 7.910935 11.839789 8.748533 29 C 6.585630 8.991091 8.552270 12.884205 9.541130 30 C 5.873817 8.213022 7.955466 12.697187 9.080799 31 C 4.527279 6.847126 6.598106 11.453781 7.747848 32 H 6.805681 8.010117 7.107122 8.880309 7.184533 33 H 5.698497 7.610806 7.192397 11.230169 8.046851 34 H 2.457969 4.200482 3.180646 7.074660 3.776407 35 H 2.119984 4.266779 4.328944 9.790786 5.699082 36 H 3.489964 1.079757 2.208547 6.611131 2.939757 37 H 4.822931 2.753656 2.729101 4.584929 2.160949 38 H 6.859838 5.077506 4.648854 2.674880 3.403759 39 H 6.179770 5.875613 4.633393 2.675721 3.403881 40 H 3.777947 4.022720 2.686191 4.594122 2.150692 41 H 4.904737 7.145165 6.286090 9.746333 6.909123 42 H 7.650904 10.058944 9.630182 13.903088 10.613123 43 H 6.517104 8.771336 8.654342 13.588207 9.854707 44 H 3.357943 5.096839 4.952252 9.789659 6.060341 45 H 2.577484 3.928616 3.507294 8.031149 4.422343 46 H 2.771900 4.807069 4.203446 8.591389 5.103807 47 H 2.697672 4.501543 4.416761 9.467713 5.611392 48 H 3.440310 5.716767 5.412930 10.250568 6.539003 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399593 0.000000 24 C 2.788820 2.426248 1.399035 0.000000 25 C 2.414115 2.788948 2.407744 1.386146 0.000000 26 C 8.007192 9.044292 9.000894 7.907717 6.705039 27 C 8.681505 9.584450 9.342077 8.136487 7.060632 28 C 10.064713 10.967868 10.702899 9.477268 8.425697 29 C 10.819717 11.822547 11.684552 10.514476 9.381452 30 C 10.294138 11.397399 11.421917 10.345938 9.123451 31 C 8.937396 10.064990 10.149483 9.123999 7.869217 32 H 7.941099 8.373882 8.098938 7.351300 6.863906 33 H 9.044993 10.002309 10.063014 9.176767 8.129985 34 H 5.095202 5.981318 5.821121 4.711830 3.530257 35 H 6.793333 8.061547 8.386168 7.534948 6.162565 36 H 2.942459 4.261705 5.272134 5.280895 4.280838 37 H 1.084442 2.133517 3.385781 3.873020 3.401676 38 H 2.147060 1.083879 2.157194 3.407923 3.872800 39 H 3.872794 3.408042 2.156646 1.083983 2.147728 40 H 3.395353 3.872501 3.390964 2.142654 1.083569 41 H 8.242427 9.030458 8.656124 7.397800 6.423751 42 H 11.897780 12.889500 12.723576 11.533897 10.422746 43 H 11.020935 12.176361 12.284324 11.254772 9.999575 44 H 6.997691 8.150155 8.470798 7.718503 6.494173 45 H 5.340772 6.428858 6.725146 6.024474 4.851105 46 H 6.462566 7.449555 7.319929 6.160002 4.928605 47 H 6.816831 7.974072 8.116777 7.143981 5.827818 48 H 7.844563 8.946693 8.938779 7.825274 6.543150 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824976 2.428797 1.385003 0.000000 30 C 2.442930 2.786012 2.380964 1.390393 0.000000 31 C 1.394848 2.378988 2.720684 2.393947 1.384266 32 H 5.566402 5.501288 6.282274 7.050869 7.102832 33 H 3.044392 3.530869 3.905818 3.892738 3.446167 34 H 3.196976 3.608842 4.993286 5.876866 5.635205 35 H 2.757769 4.039473 4.998037 5.054790 4.098656 36 H 7.296718 8.316985 9.605631 10.030697 9.208097 37 H 8.305062 9.120002 10.488702 11.129224 10.479339 38 H 10.015574 10.600503 11.984753 12.809250 12.338381 39 H 8.135337 8.179805 9.467728 10.597833 10.570839 40 H 5.900552 6.141408 7.484843 8.489610 8.322656 41 H 2.145858 1.081633 2.146139 3.402918 3.867539 42 H 3.907950 3.404621 2.147423 1.083161 2.162383 43 H 3.410006 3.868920 3.377560 2.162367 1.083405 44 H 2.750578 3.990148 4.925320 4.984223 4.056052 45 H 3.461286 4.469466 5.690273 6.121101 5.430073 46 H 3.332375 3.678582 4.771542 5.477314 5.249566 47 H 4.010718 4.743381 5.667672 5.991320 5.427254 48 H 2.669061 3.205832 3.957373 4.272363 3.877639 31 32 33 34 35 31 C 0.000000 32 H 6.408522 0.000000 33 H 2.985806 4.162233 0.000000 34 H 4.435166 5.012070 4.928349 0.000000 35 H 2.823037 7.125893 4.723109 3.494264 0.000000 36 H 7.844615 8.823079 8.540494 5.240479 5.211907 37 H 9.100588 8.398557 9.217992 5.625558 6.805917 38 H 10.991413 9.119704 10.834847 7.001987 8.928493 39 H 9.425190 7.400004 9.455491 4.997895 8.072668 40 H 7.126312 6.512448 7.556179 2.755444 5.623736 41 H 3.366938 5.160102 4.110507 3.168620 4.522080 42 H 3.386792 7.810590 4.654831 6.930177 6.062205 43 H 2.135497 7.895889 3.966522 6.556832 4.571282 44 H 2.819351 5.160283 2.701157 3.632103 2.565131 45 H 4.112970 4.601911 3.798857 2.537833 3.069296 46 H 4.259638 7.385777 6.174245 2.651928 3.061315 47 H 4.434021 8.584143 6.758971 3.894317 2.513372 48 H 3.078344 7.834967 5.639163 3.746398 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726977 2.457847 0.000000 39 H 6.291332 4.956958 4.302718 0.000000 40 H 4.746938 4.297683 4.956361 2.472530 0.000000 41 H 8.220898 8.792471 10.068817 7.338598 5.459812 42 H 11.094651 12.212306 13.880683 11.576562 9.511235 43 H 9.717276 11.122351 13.085523 11.532145 9.240400 44 H 5.987061 7.000686 8.946519 8.243210 6.076071 45 H 4.834274 5.445715 7.241013 6.599357 4.560302 46 H 5.818003 6.900143 8.476687 6.381212 4.040974 47 H 5.393572 7.007575 8.908190 7.554943 5.156773 48 H 6.714605 8.126159 9.937345 8.086491 5.700594 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518973 0.000000 44 H 4.472771 5.981092 4.535989 0.000000 45 H 4.538773 7.176230 6.086214 1.772238 0.000000 46 H 3.518023 6.437422 6.084156 4.762072 4.409462 47 H 4.912084 6.911045 6.007934 4.909359 4.851877 48 H 3.563519 5.173820 4.576162 4.425114 4.755299 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320462 0.0729782 0.0655356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5065143907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4640599573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000042 0.000001 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3666 3568. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3634 725. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000514 0.000001450 0.000000471 2 9 0.000000591 0.000001530 0.000000923 3 9 -0.000000510 -0.000000506 -0.000001114 4 8 0.000000124 -0.000000842 0.000000519 5 7 0.000003326 -0.000000020 0.000000581 6 7 0.000002249 -0.000001239 0.000000254 7 7 0.000002189 -0.000000928 -0.000000601 8 7 -0.000000323 0.000000042 0.000000833 9 7 0.000001463 -0.000004205 -0.000000049 10 6 0.000001044 -0.000002229 0.000000010 11 6 0.000000367 -0.000000528 -0.000000092 12 6 0.000000376 0.000000257 -0.000000127 13 6 -0.000000949 0.000001281 -0.000000269 14 6 0.000000271 0.000001518 0.000000068 15 6 -0.000001537 0.000001354 0.000000617 16 6 -0.000001090 0.000000572 0.000001578 17 6 -0.000000387 0.000001060 0.000000056 18 6 0.000000585 0.000000681 -0.000000593 19 6 -0.000001561 -0.000001051 -0.000004090 20 6 0.000000284 -0.000000646 -0.000000719 21 6 -0.000000272 -0.000000021 0.000000260 22 6 0.000000618 -0.000001699 -0.000000855 23 6 0.000000331 -0.000002285 -0.000000175 24 6 0.000000116 -0.000001636 -0.000000344 25 6 -0.000000719 -0.000001059 -0.000001273 26 6 -0.000000285 0.000001180 -0.000000006 27 6 -0.000000999 -0.000000190 0.000000504 28 6 -0.000001203 0.000001072 0.000000172 29 6 0.000000165 0.000000454 -0.000000299 30 6 -0.000001074 0.000001315 0.000001591 31 6 -0.000000241 0.000001485 0.000001264 32 1 0.000001760 -0.000002161 -0.000000601 33 1 0.000001408 0.000000599 0.000000173 34 1 0.000000182 -0.000000715 0.000000178 35 1 -0.000000026 0.000001593 0.000001170 36 1 0.000000234 0.000000981 0.000001206 37 1 0.000000888 -0.000000120 -0.000000136 38 1 0.000000823 -0.000001278 -0.000000682 39 1 -0.000001321 -0.000002042 -0.000001425 40 1 -0.000000950 -0.000000923 -0.000000872 41 1 -0.000000991 -0.000000032 -0.000000835 42 1 -0.000000736 0.000001227 0.000000073 43 1 -0.000000208 0.000002111 0.000001184 44 1 0.000000510 0.000000887 0.000000937 45 1 0.000001111 0.000000133 -0.000000098 46 1 -0.000001709 0.000000651 -0.000000276 47 1 -0.000001752 0.000001610 0.000000538 48 1 -0.000001660 0.000001311 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002686 RMS 0.000000407 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 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 2.59D-11 DEPred=-9.27D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00162 0.00208 0.00412 0.00543 Eigenvalues --- 0.00682 0.00720 0.00990 0.01343 0.01363 Eigenvalues --- 0.01452 0.01576 0.01742 0.01843 0.01857 Eigenvalues --- 0.01943 0.01999 0.02024 0.02060 0.02140 Eigenvalues --- 0.02195 0.02221 0.02251 0.02333 0.02371 Eigenvalues --- 0.02383 0.02507 0.02550 0.02710 0.02920 Eigenvalues --- 0.03123 0.03262 0.03641 0.03790 0.04454 Eigenvalues --- 0.04553 0.04694 0.04897 0.05106 0.05288 Eigenvalues --- 0.05437 0.05566 0.05650 0.06314 0.06761 Eigenvalues --- 0.07356 0.07906 0.08135 0.08990 0.10847 Eigenvalues --- 0.11232 0.11985 0.12359 0.12970 0.13323 Eigenvalues --- 0.13697 0.13947 0.14025 0.14478 0.15136 Eigenvalues --- 0.15268 0.15589 0.15850 0.15948 0.16362 Eigenvalues --- 0.16967 0.17630 0.18151 0.18704 0.18873 Eigenvalues --- 0.20204 0.20549 0.20845 0.21150 0.21430 Eigenvalues --- 0.21785 0.22377 0.22484 0.23048 0.23569 Eigenvalues --- 0.23934 0.24417 0.24886 0.25479 0.25667 Eigenvalues --- 0.27408 0.28077 0.28112 0.29204 0.30095 Eigenvalues --- 0.30641 0.31754 0.32619 0.33354 0.33766 Eigenvalues --- 0.34276 0.34466 0.34727 0.34826 0.35017 Eigenvalues --- 0.35082 0.35325 0.35545 0.35574 0.35672 Eigenvalues --- 0.35730 0.35912 0.36128 0.36385 0.36494 Eigenvalues --- 0.36786 0.37493 0.38408 0.38916 0.39343 Eigenvalues --- 0.39534 0.41300 0.42393 0.43221 0.43667 Eigenvalues --- 0.44378 0.45096 0.45717 0.46281 0.47434 Eigenvalues --- 0.47628 0.48107 0.48486 0.49279 0.49760 Eigenvalues --- 0.50361 0.51673 0.51841 0.52903 0.57268 Eigenvalues --- 0.61214 0.63667 1.27678 Eigenvalue 1 is 1.37D-06 Eigenvector: D18 D19 D17 D31 D13 1 -0.36643 -0.32968 -0.25635 -0.19553 0.18895 D15 D30 D32 D68 D75 1 -0.17035 -0.16695 -0.15125 0.14615 -0.13515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-7.87621015D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04920 0.02198 0.51672 0.45071 -0.03862 Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00001 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 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0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.234200D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992576 7.929241 6.676416 2 9 0 -2.010221 10.812066 2.836352 3 9 0 2.406603 9.473026 -0.004677 4 8 0 1.072754 8.393404 4.466296 5 7 0 1.119682 11.166030 5.085636 6 7 0 2.148997 10.902397 5.922088 7 7 0 2.709461 12.540002 4.466625 8 7 0 -0.511089 7.358970 6.486013 9 7 0 3.787765 4.282309 11.980707 10 6 0 3.073329 11.750850 5.512066 11 6 0 1.474256 12.137575 4.226549 12 6 0 -0.104109 10.395671 5.143555 13 6 0 -0.064852 9.168867 4.191181 14 6 0 -1.365210 8.318831 4.371046 15 6 0 -1.373248 7.103126 3.433088 16 6 0 -1.498679 7.859540 5.799533 17 6 0 -2.208921 7.238175 8.040437 18 6 0 -0.890677 7.009092 7.765402 19 6 0 2.996816 4.745360 11.270053 20 6 0 0.109858 6.431303 8.681856 21 6 0 -0.108036 6.401669 10.064626 22 6 0 0.832832 5.846611 10.917014 23 6 0 2.017091 5.317971 10.390770 24 6 0 2.250656 5.350226 9.011744 25 6 0 1.300417 5.904113 8.168144 26 6 0 0.060037 9.652965 2.749169 27 6 0 1.185031 9.327095 1.993783 28 6 0 1.308994 9.802169 0.698346 29 6 0 0.347636 10.602853 0.104269 30 6 0 -0.780363 10.934251 0.846556 31 6 0 -0.902614 10.458352 2.140685 32 1 0 4.042169 11.806774 5.987772 33 1 0 0.810203 12.515869 3.462747 34 1 0 0.910083 7.951513 5.318834 35 1 0 -2.220242 8.955993 4.134762 36 1 0 -2.757178 7.025072 8.945907 37 1 0 -1.010815 6.830008 10.485968 38 1 0 0.658649 5.829090 11.986663 39 1 0 3.169312 4.941150 8.607089 40 1 0 1.475256 5.925637 7.098991 41 1 0 1.959296 8.707858 2.426206 42 1 0 0.479440 10.957135 -0.910794 43 1 0 -1.564433 11.557513 0.433586 44 1 0 -0.944010 11.046224 4.897747 45 1 0 -0.211472 10.060685 6.175607 46 1 0 -0.493063 6.482664 3.614028 47 1 0 -2.269012 6.500607 3.600147 48 1 0 -1.365164 7.425105 2.389373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901203 0.000000 3 F 8.727623 5.419669 0.000000 4 O 4.650482 4.243982 4.788981 0.000000 5 N 5.469739 3.870512 5.516676 2.841344 0.000000 6 N 5.987022 5.179674 6.102131 3.093973 1.352273 7 N 7.658689 5.283839 5.430526 4.457924 2.190519 8 N 2.553280 5.243215 7.423693 2.767285 4.371976 9 N 9.349259 12.644114 13.133948 8.985475 10.101796 10 C 7.263305 5.820931 6.005619 4.045785 2.083409 11 C 6.607913 3.978845 5.086489 3.773261 1.344491 12 C 4.095873 3.021561 5.801659 2.419248 1.447230 13 C 4.035422 2.884463 4.879122 1.403987 2.488339 14 C 2.848654 2.997924 5.891154 2.440964 3.846020 15 C 3.718045 3.810259 5.632223 2.952163 5.045077 16 C 1.733640 4.214205 7.179374 2.945301 4.277655 17 C 1.718208 6.316224 9.540518 4.987828 5.936202 18 C 2.539792 6.325467 8.793018 4.081113 5.338803 19 C 8.192155 11.532678 12.240046 7.956214 9.110194 20 C 3.986314 7.606296 9.485936 4.748468 6.030769 21 C 4.704680 8.678586 10.823470 6.058264 6.999769 22 C 6.078961 9.901303 11.615119 6.939415 7.898320 23 C 6.761058 10.172195 11.201853 6.741620 7.946670 24 C 6.292580 9.280207 9.915526 5.595487 7.107531 25 C 4.975559 7.967204 8.986423 4.466775 6.101007 26 C 5.264308 2.374255 3.622488 2.358096 2.978472 27 C 6.429109 3.622803 2.346781 2.645318 3.597987 28 C 7.599255 4.075310 1.344367 4.029625 4.598290 29 C 7.842087 3.614905 2.351112 4.943152 5.072203 30 C 6.921794 2.342385 3.607843 4.795046 4.651204 31 C 5.597964 1.354939 4.065017 3.684367 3.641872 32 H 8.062079 6.895819 6.635578 4.773196 3.124953 33 H 6.769486 3.354117 4.881641 4.250971 2.133451 34 H 4.132102 4.782641 5.735359 0.973935 3.229773 35 H 2.847933 2.274859 6.229765 3.357119 4.116250 36 H 2.454287 7.226752 10.619326 6.050424 6.861434 37 H 4.432649 8.681718 11.345393 6.559110 7.245943 38 H 6.777964 10.755515 12.654084 7.956324 8.736111 39 H 7.115128 9.726079 9.761256 5.784442 7.439807 40 H 4.914725 7.361782 7.994590 3.630835 5.625100 41 H 6.572028 4.511427 2.587423 2.246510 3.717543 42 H 8.876304 4.501173 2.595686 5.986471 6.034129 43 H 7.360494 2.554937 4.506250 5.764469 5.385101 44 H 4.132296 2.332592 6.142908 3.360199 2.075688 45 H 3.539548 3.866613 6.737624 2.711237 2.044944 46 H 4.209319 4.652985 5.517730 2.613249 5.167251 47 H 3.468136 4.386233 6.609948 3.937042 5.954502 48 H 4.613172 3.476693 4.914436 3.345842 5.238207 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.466536 6.425960 0.000000 9 N 9.122390 11.216669 7.624805 0.000000 10 C 1.319993 1.359451 5.751977 9.906203 0.000000 11 C 2.203587 1.321104 5.646401 11.277611 2.087856 12 C 2.437083 3.601745 3.345053 9.963260 3.473964 13 C 3.301862 4.374612 2.956537 9.969846 4.273119 14 C 4.629276 5.867740 2.474660 10.037610 5.725496 15 C 5.747677 6.877234 3.182628 10.375686 6.759847 16 C 4.751793 6.433647 1.302751 8.885381 6.010672 17 C 6.074979 8.066721 2.305094 7.760356 7.393177 18 C 5.272120 7.377933 1.379615 6.862359 6.578384 19 C 8.199307 10.350152 6.482545 1.159761 9.068471 20 C 5.636052 7.863988 2.463304 5.387727 6.864933 21 C 6.520074 8.772402 3.726305 4.831182 7.711072 22 C 7.227901 9.483182 4.871049 3.508577 8.312240 23 C 7.153483 9.366568 5.079812 2.595339 8.142440 24 C 6.354755 8.518303 4.247541 3.509686 7.341153 25 C 5.545061 7.727980 2.868402 4.832472 6.662005 26 C 3.999031 4.278328 4.421833 11.311994 4.595068 27 C 4.340782 4.331467 5.189457 11.487504 4.671035 28 C 5.404034 4.863843 6.540567 12.802533 5.484718 29 C 6.097676 5.325497 7.210190 13.886453 6.163730 30 C 5.860306 5.278467 6.682710 13.750835 6.106124 31 C 4.879397 4.773925 5.351761 12.528736 5.370743 32 H 2.099122 2.151190 6.384619 9.622763 1.080775 33 H 3.231721 2.148380 6.122055 12.215279 3.147491 34 H 3.256769 5.001826 1.932134 8.131708 4.376293 35 H 5.106199 6.103870 3.316635 10.931529 6.142482 36 H 6.946056 8.964517 3.347758 7.718098 8.253427 37 H 6.884604 9.092688 4.065608 5.634837 8.101520 38 H 8.046033 10.285579 5.828033 3.490549 9.100458 39 H 6.617154 8.665878 4.887757 3.492544 7.480668 40 H 5.158214 7.225126 2.525025 5.646183 6.245421 41 H 4.131970 4.405835 4.940074 10.687249 4.474751 42 H 7.034109 6.032835 8.284967 14.889228 6.972185 43 H 6.659009 5.957925 7.441047 14.659831 6.880201 44 H 3.261388 3.970527 4.038051 10.876974 4.124669 45 H 2.518842 4.195174 2.735944 9.114972 3.753247 46 H 5.642841 6.904667 3.002755 9.652377 6.638936 47 H 6.654770 7.874660 3.486446 10.575405 7.730530 48 H 6.076262 6.861466 4.185245 11.332411 6.939992 11 12 13 14 15 11 C 0.000000 12 C 2.523167 0.000000 13 C 3.344149 1.553578 0.000000 14 C 4.760909 2.549590 1.563920 0.000000 15 C 5.838112 3.921385 2.560057 1.535503 0.000000 16 C 5.441894 2.967674 2.521308 1.506432 2.487560 17 C 7.219118 4.774090 4.810549 3.917154 4.684469 18 C 6.664663 4.354502 4.256956 3.669094 4.360122 19 C 10.323468 8.892454 8.891100 8.910290 9.277636 20 C 7.367013 5.318042 5.262218 4.931700 5.495499 21 C 8.335911 6.337903 6.492812 6.137821 6.787495 22 C 9.205975 7.409766 7.555134 7.334368 7.902833 23 C 9.208653 7.603670 7.589386 7.528758 7.942953 24 C 8.340803 6.779699 6.571257 6.589627 6.879443 25 C 7.377157 5.594187 5.323421 5.230142 5.568381 26 C 3.218068 2.512298 1.526220 2.538056 3.003953 27 C 3.601069 3.567183 2.532943 3.629284 3.682720 28 C 4.234342 4.702020 3.806366 4.779162 4.685944 29 C 4.540687 5.063734 4.350783 5.133808 5.127433 30 C 4.237411 4.383102 3.849033 4.427696 4.660384 31 C 3.580522 3.107856 2.563036 3.125069 3.626203 32 H 3.131375 4.460442 5.201337 6.634704 7.614293 33 H 1.080494 2.855927 3.535358 4.813788 5.836619 34 H 4.362854 2.652022 1.924591 2.492023 3.080486 35 H 4.876495 2.751064 2.166612 1.092193 2.154730 36 H 8.143407 5.732155 5.869574 4.953862 5.684411 37 H 8.574741 6.486713 6.781553 6.303528 7.067465 38 H 10.034021 8.262178 8.511586 8.263924 8.883434 39 H 8.593653 7.243145 6.916187 7.065032 7.216597 40 H 6.843910 5.128287 4.620155 4.608395 4.789499 41 H 3.903774 3.806617 2.724855 3.871186 3.833383 42 H 5.364269 6.108265 5.433627 6.185565 6.095503 43 H 4.894556 5.066185 4.698287 5.102190 5.373559 44 H 2.736707 1.090446 2.190119 2.809537 4.228179 45 H 3.309680 1.090355 2.180547 2.760726 4.197415 46 H 6.018600 4.219284 2.780675 2.169153 1.091988 47 H 6.795576 4.715976 3.511019 2.171884 1.092397 48 H 5.800422 4.242644 2.824540 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226560 1.365976 0.000000 19 C 7.735256 6.613943 5.702601 0.000000 20 C 3.596531 2.537557 1.474720 4.227966 0.000000 21 C 4.717022 3.034930 2.503581 3.719747 1.400146 22 C 5.972976 4.411735 3.775514 2.453613 2.420845 23 C 6.316618 5.202925 4.267032 1.435578 2.792388 24 C 5.538274 4.939192 3.764728 2.454094 2.420862 25 C 4.155593 3.756526 2.486780 3.720526 1.399736 26 C 3.866612 6.243148 5.749480 10.262296 6.751175 27 C 4.882596 7.241859 6.556926 10.503525 7.366948 28 C 6.138318 8.535578 7.910949 11.839808 8.748548 29 C 6.585642 8.991096 8.552280 12.884220 9.541141 30 C 5.873823 8.213018 7.955468 12.697194 9.080801 31 C 4.527282 6.847120 6.598104 11.453785 7.747848 32 H 6.805665 8.010097 7.107087 8.880249 7.184486 33 H 5.698499 7.610808 7.192386 11.230143 8.046833 34 H 2.457979 4.200495 3.180659 7.074665 3.776416 35 H 2.119982 4.266769 4.328939 9.790786 5.699078 36 H 3.489961 1.079757 2.208546 6.611141 2.939758 37 H 4.822927 2.753667 2.729100 4.584937 2.160948 38 H 6.859837 5.077517 4.648855 2.674888 3.403760 39 H 6.179766 5.875612 4.633393 2.675718 3.403881 40 H 3.777944 4.022715 2.686190 4.594122 2.150691 41 H 4.904749 7.145179 6.286109 9.746357 6.909144 42 H 7.650917 10.058950 9.630194 13.903106 10.613137 43 H 6.517109 8.771330 8.654341 13.588210 9.854707 44 H 3.357950 5.096836 4.952244 9.789652 6.060331 45 H 2.577474 3.928608 3.507276 8.031137 4.422324 46 H 2.771910 4.807085 4.203467 8.591403 5.103825 47 H 2.697668 4.501532 4.416754 9.467697 5.611381 48 H 3.440312 5.716764 5.412937 10.250579 6.539011 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407683 1.399594 0.000000 24 C 2.788821 2.426248 1.399037 0.000000 25 C 2.414114 2.788947 2.407747 1.386148 0.000000 26 C 8.007190 9.044293 9.000905 7.907732 6.705053 27 C 8.681511 9.584459 9.342097 8.136511 7.060655 28 C 10.064719 10.967878 10.702921 9.477294 8.425723 29 C 10.819718 11.822551 11.684569 10.514499 9.381473 30 C 10.294131 11.397394 11.421924 10.345951 9.123464 31 C 8.937386 10.064983 10.149487 9.124008 7.869226 32 H 7.941039 8.373817 8.098882 7.351254 6.863864 33 H 9.044966 10.002280 10.062992 9.176748 8.129969 34 H 5.095206 5.981321 5.821129 4.711838 3.530266 35 H 6.793325 8.061542 8.386168 7.534948 6.162563 36 H 2.942468 4.261714 5.272140 5.280895 4.280834 37 H 1.084441 2.133519 3.385784 3.873020 3.401674 38 H 2.147063 1.083879 2.157193 3.407923 3.872800 39 H 3.872795 3.408043 2.156647 1.083982 2.147728 40 H 3.395352 3.872500 3.390966 2.142655 1.083569 41 H 8.242441 9.030475 8.656151 7.397830 6.423781 42 H 11.897783 12.889506 12.723595 11.533923 10.422771 43 H 11.020924 12.176352 12.284328 11.254782 9.999585 44 H 6.997670 8.150136 8.470791 7.718501 6.494171 45 H 5.340746 6.428836 6.725134 6.024464 4.851093 46 H 6.462586 7.449575 7.319946 6.160012 4.928617 47 H 6.816824 7.974064 8.116764 7.143960 5.827798 48 H 7.844571 8.946702 8.938792 7.825284 6.543159 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824977 2.428797 1.385003 0.000000 30 C 2.442929 2.786011 2.380964 1.390395 0.000000 31 C 1.394847 2.378988 2.720685 2.393950 1.384266 32 H 5.566401 5.501272 6.282254 7.050859 7.102831 33 H 3.044365 3.530811 3.905748 3.892682 3.446138 34 H 3.196982 3.608848 4.993292 5.876873 5.635211 35 H 2.757773 4.039479 4.998047 5.054802 4.098665 36 H 7.296718 8.316992 9.605639 10.030701 9.208092 37 H 8.305051 9.119999 10.488699 11.129215 10.479322 38 H 10.015570 10.600507 11.984757 12.809248 12.338371 39 H 8.135356 8.179834 9.467761 10.597862 10.570859 40 H 5.900574 6.141440 7.484878 8.489642 8.322678 41 H 2.145860 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147425 1.083162 2.162384 43 H 3.410005 3.868919 3.377561 2.162368 1.083405 44 H 2.750576 3.990141 4.925309 4.984211 4.056040 45 H 3.461277 4.469455 5.690258 6.121087 5.430059 46 H 3.332372 3.678583 4.771553 5.477329 5.249577 47 H 4.010735 4.743401 5.667706 5.991363 5.427295 48 H 2.669084 3.205862 3.957414 4.272408 3.877677 31 32 33 34 35 31 C 0.000000 32 H 6.408526 0.000000 33 H 2.985794 4.162232 0.000000 34 H 4.435171 5.012034 4.928324 0.000000 35 H 2.823043 7.125895 4.723125 3.494272 0.000000 36 H 7.844608 8.823059 8.540498 5.240492 5.211898 37 H 9.100568 8.398489 9.217958 5.625558 6.805905 38 H 10.991401 9.119627 10.834811 7.001988 8.928487 39 H 9.425204 7.399965 9.455475 4.997902 8.072667 40 H 7.126330 6.512421 7.556171 2.755459 5.623737 41 H 3.366939 5.160076 4.110447 3.168627 4.522087 42 H 3.386795 7.810578 4.654773 6.930186 6.062218 43 H 2.135497 7.895891 3.966504 6.556837 4.571291 44 H 2.819344 5.160287 2.701174 3.632108 2.565147 45 H 4.112957 4.601909 3.798863 2.537825 3.069292 46 H 4.259644 7.385738 6.174216 2.651923 3.061318 47 H 4.434052 8.584123 6.758980 3.894311 2.513387 48 H 3.078373 7.834969 5.639168 3.746410 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726991 2.457851 0.000000 39 H 6.291328 4.956958 4.302719 0.000000 40 H 4.746931 4.297680 4.956360 2.472529 0.000000 41 H 8.220912 8.792477 10.068829 7.338633 5.459850 42 H 11.094655 12.212298 13.880682 11.576595 9.511270 43 H 9.717267 11.122329 13.085508 11.532162 9.240420 44 H 5.987057 7.000654 8.946493 8.243213 6.076079 45 H 4.834267 5.445681 7.240986 6.599351 4.560298 46 H 5.818020 6.900165 8.476710 6.381215 4.040981 47 H 5.393563 7.007575 8.908186 7.554915 5.156747 48 H 6.714601 8.126165 9.937356 8.086500 5.700604 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518974 0.000000 44 H 4.472767 5.981077 4.535976 0.000000 45 H 4.538764 7.176215 6.086198 1.772237 0.000000 46 H 3.518021 6.437442 6.084171 4.762075 4.409446 47 H 4.912095 6.911094 6.007981 4.909382 4.851868 48 H 3.563544 5.173867 4.576200 4.425134 4.755297 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320473 0.0729783 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5070457900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4645913094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000023 0.000003 -0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2210 1158. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000609 0.000001274 0.000000766 2 9 0.000000542 0.000001369 0.000001027 3 9 -0.000001807 0.000000164 -0.000000243 4 8 -0.000000099 -0.000000035 -0.000001190 5 7 0.000000634 -0.000002124 -0.000000062 6 7 -0.000000239 -0.000000325 -0.000001930 7 7 0.000003711 -0.000001227 0.000001384 8 7 -0.000001791 0.000000794 -0.000002101 9 7 0.000001074 -0.000003452 -0.000000784 10 6 0.000002771 -0.000000640 -0.000000376 11 6 -0.000001315 -0.000001208 0.000000358 12 6 0.000001911 0.000001880 0.000001288 13 6 0.000000539 0.000000902 0.000001250 14 6 -0.000001066 0.000001755 0.000001126 15 6 -0.000001395 0.000000784 0.000000324 16 6 0.000000301 0.000001057 0.000000724 17 6 0.000000231 0.000001091 0.000001346 18 6 -0.000000198 -0.000000079 0.000000049 19 6 -0.000002290 -0.000001655 -0.000003073 20 6 0.000000034 -0.000000273 -0.000000432 21 6 0.000001489 -0.000000955 0.000001315 22 6 0.000000642 -0.000001398 -0.000000826 23 6 0.000000276 -0.000001461 -0.000002156 24 6 -0.000001179 -0.000001265 -0.000000251 25 6 0.000000300 -0.000001941 -0.000000422 26 6 0.000000977 -0.000000121 -0.000000081 27 6 -0.000001295 0.000000224 0.000000179 28 6 -0.000000629 0.000000106 -0.000000744 29 6 -0.000000671 0.000000600 0.000000627 30 6 -0.000000282 0.000001572 0.000001256 31 6 -0.000000320 0.000001755 -0.000000023 32 1 0.000002406 -0.000002147 -0.000000598 33 1 0.000001655 0.000000170 0.000000483 34 1 -0.000000752 -0.000000316 0.000000274 35 1 0.000000701 0.000000876 0.000000731 36 1 0.000000108 0.000000914 0.000001176 37 1 0.000000379 -0.000000198 0.000000226 38 1 0.000000441 -0.000001536 -0.000000797 39 1 -0.000001043 -0.000001950 -0.000001425 40 1 -0.000000833 -0.000000757 -0.000001207 41 1 -0.000001139 -0.000000240 -0.000000558 42 1 -0.000000715 0.000000981 0.000000219 43 1 -0.000000162 0.000001934 0.000001131 44 1 0.000001725 0.000000151 0.000000730 45 1 0.000001017 0.000000401 0.000000568 46 1 -0.000001815 0.000000805 -0.000000101 47 1 -0.000001771 0.000002106 0.000000577 48 1 -0.000001669 0.000001637 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002455 RMS 0.000000452 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 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 1.08D-10 DEPred=-1.23D-10 R=-8.77D-01 Trust test=-8.77D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00207 0.00235 0.00451 0.00496 Eigenvalues --- 0.00603 0.00737 0.00781 0.01162 0.01443 Eigenvalues --- 0.01489 0.01626 0.01751 0.01849 0.01886 Eigenvalues --- 0.02003 0.02009 0.02028 0.02073 0.02151 Eigenvalues --- 0.02180 0.02237 0.02264 0.02317 0.02334 Eigenvalues --- 0.02443 0.02513 0.02579 0.02782 0.02888 Eigenvalues --- 0.03105 0.03423 0.03739 0.04219 0.04498 Eigenvalues --- 0.04540 0.04788 0.04915 0.05028 0.05382 Eigenvalues --- 0.05442 0.05591 0.05717 0.06292 0.07000 Eigenvalues --- 0.07342 0.07607 0.08121 0.08498 0.10344 Eigenvalues --- 0.11432 0.11881 0.12826 0.13057 0.13476 Eigenvalues --- 0.13715 0.13888 0.14195 0.14984 0.15307 Eigenvalues --- 0.15510 0.15718 0.15848 0.15978 0.16417 Eigenvalues --- 0.16499 0.17802 0.18237 0.18687 0.19393 Eigenvalues --- 0.20121 0.20541 0.20792 0.21041 0.21748 Eigenvalues --- 0.22026 0.22405 0.22509 0.22858 0.23435 Eigenvalues --- 0.24008 0.24593 0.25220 0.25549 0.27001 Eigenvalues --- 0.27517 0.27825 0.28811 0.29194 0.30128 Eigenvalues --- 0.30476 0.31453 0.32079 0.33193 0.33702 Eigenvalues --- 0.34161 0.34488 0.34674 0.34926 0.34947 Eigenvalues --- 0.35315 0.35358 0.35486 0.35591 0.35612 Eigenvalues --- 0.35764 0.36107 0.36377 0.36457 0.36653 Eigenvalues --- 0.36724 0.37595 0.38080 0.38447 0.39227 Eigenvalues --- 0.39832 0.41495 0.41768 0.43479 0.44064 Eigenvalues --- 0.44201 0.45034 0.45524 0.46089 0.46869 Eigenvalues --- 0.47858 0.48160 0.49021 0.49458 0.49618 Eigenvalues --- 0.50430 0.51584 0.52218 0.53340 0.57737 Eigenvalues --- 0.60900 0.63803 1.24648 Eigenvalue 1 is 1.73D-06 Eigenvector: D30 D36 D33 D32 D38 1 0.21494 0.21012 0.18368 0.17037 0.16556 D59 D31 D44 D37 D57 1 0.16132 0.15494 0.15067 0.15013 0.14509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-9.81088448D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03917 0.04272 0.05862 0.72556 0.13393 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56047 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73487 0.00000 -0.00001 0.00000 -0.00001 2.73486 R10 2.49442 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06395 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64380 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86168 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13838 0.00000 0.00000 0.00000 -0.00001 3.13837 D90 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D91 0.00650 0.00000 -0.00001 0.00000 -0.00001 0.00649 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13118 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 -0.00001 -0.00001 -3.10930 D102 0.02669 0.00000 0.00000 -0.00001 -0.00001 0.02668 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D105 -0.02269 0.00000 0.00000 0.00001 0.00001 -0.02269 D106 3.10819 0.00000 0.00000 0.00001 0.00001 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.537100D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992568 7.929232 6.676424 2 9 0 -2.010222 10.812054 2.836344 3 9 0 2.406608 9.473014 -0.004674 4 8 0 1.072767 8.393425 4.466310 5 7 0 1.119683 11.166061 5.085621 6 7 0 2.149006 10.902435 5.922060 7 7 0 2.709448 12.540051 4.466607 8 7 0 -0.511079 7.358974 6.486018 9 7 0 3.787734 4.282274 11.980736 10 6 0 3.073331 11.750897 5.512038 11 6 0 1.474242 12.137614 4.226537 12 6 0 -0.104102 10.395700 5.143551 13 6 0 -0.064840 9.168885 4.191192 14 6 0 -1.365200 8.318851 4.371059 15 6 0 -1.373253 7.103150 3.433092 16 6 0 -1.498668 7.859549 5.799542 17 6 0 -2.208912 7.238157 8.040440 18 6 0 -0.890668 7.009080 7.765405 19 6 0 2.996797 4.745327 11.270068 20 6 0 0.109865 6.431286 8.681859 21 6 0 -0.108034 6.401651 10.064630 22 6 0 0.832824 5.846584 10.917019 23 6 0 2.017083 5.317939 10.390777 24 6 0 2.250653 5.350194 9.011755 25 6 0 1.300421 5.904085 8.168151 26 6 0 0.060047 9.652968 2.749173 27 6 0 1.185041 9.327098 1.993791 28 6 0 1.308996 9.802153 0.698344 29 6 0 0.347627 10.602815 0.104257 30 6 0 -0.780372 10.934218 0.846542 31 6 0 -0.902613 10.458339 2.140677 32 1 0 4.042178 11.806819 5.987733 33 1 0 0.810182 12.515910 3.462741 34 1 0 0.910090 7.951534 5.318847 35 1 0 -2.220230 8.956015 4.134780 36 1 0 -2.757172 7.025043 8.945906 37 1 0 -1.010811 6.829995 10.485971 38 1 0 0.658633 5.829058 11.986666 39 1 0 3.169308 4.941112 8.607102 40 1 0 1.475265 5.925607 7.098997 41 1 0 1.959313 8.707877 2.426221 42 1 0 0.479427 10.957082 -0.910812 43 1 0 -1.564450 11.557466 0.433565 44 1 0 -0.944004 11.046244 4.897731 45 1 0 -0.211467 10.060725 6.175607 46 1 0 -0.493072 6.482680 3.614022 47 1 0 -2.269023 6.500642 3.600155 48 1 0 -1.365177 7.425139 2.389380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901213 0.000000 3 F 8.727625 5.419667 0.000000 4 O 4.650487 4.243981 4.788982 0.000000 5 N 5.469765 3.870514 5.516674 2.841348 0.000000 6 N 5.987052 5.179671 6.102113 3.093967 1.352270 7 N 7.658716 5.283844 5.430541 4.457940 2.190520 8 N 2.553280 5.243216 7.423688 2.767287 4.372003 9 N 9.349253 12.644138 13.133977 8.985500 10.101862 10 C 7.263336 5.820934 6.005613 4.045790 2.083412 11 C 6.607937 3.978848 5.086506 3.773278 1.344490 12 C 4.095901 3.021565 5.801658 2.419252 1.447225 13 C 4.035432 2.884463 4.879123 1.403986 2.488335 14 C 2.848655 2.997910 5.891151 2.440966 3.846017 15 C 3.718036 3.810224 5.632214 2.952179 5.045080 16 C 1.733642 4.214205 7.179371 2.945303 4.277671 17 C 1.718209 6.316236 9.540517 4.987832 5.936239 18 C 2.539792 6.325477 8.793015 4.081116 5.338843 19 C 8.192150 11.532698 12.240064 7.956233 9.110256 20 C 3.986314 7.606310 9.485937 4.748476 6.030817 21 C 4.704677 8.678600 10.823473 6.058270 6.999816 22 C 6.078955 9.901319 11.615127 6.939425 7.898375 23 C 6.761055 10.172214 11.201865 6.741636 7.946731 24 C 6.292581 9.280230 9.915541 5.595510 7.107597 25 C 4.975563 7.967226 8.986432 4.466796 6.101069 26 C 5.264317 2.374257 3.622485 2.358094 2.978468 27 C 6.429114 3.622802 2.346780 2.645317 3.597982 28 C 7.599259 4.075310 1.344365 4.029627 4.598292 29 C 7.842087 3.614904 2.351110 4.943151 5.072210 30 C 6.921797 2.342384 3.607842 4.795046 4.651210 31 C 5.597972 1.354940 4.065014 3.684368 3.641875 32 H 8.062111 6.895822 6.635562 4.773195 3.124957 33 H 6.769511 3.354128 4.881676 4.250998 2.133454 34 H 4.132100 4.782637 5.735359 0.973936 3.229784 35 H 2.847936 2.274846 6.229767 3.357119 4.116239 36 H 2.454286 7.226766 10.619325 6.050428 6.861475 37 H 4.432644 8.681729 11.345393 6.559110 7.245982 38 H 6.777955 10.755531 12.654093 7.956333 8.736166 39 H 7.115132 9.726106 9.761278 5.784471 7.439878 40 H 4.914734 7.361807 7.994601 3.630864 5.625165 41 H 6.572035 4.511427 2.587423 2.246511 3.717534 42 H 8.876304 4.501173 2.595682 5.986471 6.034137 43 H 7.360495 2.554935 4.506250 5.764469 5.385109 44 H 4.132328 2.332591 6.142900 3.360199 2.075684 45 H 3.539577 3.866613 6.737626 2.711244 2.044945 46 H 4.209311 4.652957 5.517717 2.613272 5.167266 47 H 3.468114 4.386189 6.609940 3.937056 5.954500 48 H 4.613161 3.476644 4.914432 3.345861 5.238201 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466567 6.425992 0.000000 9 N 9.122473 11.216760 7.624815 0.000000 10 C 1.319993 1.359449 5.752010 9.906298 0.000000 11 C 2.203582 1.321106 5.646429 11.277687 2.087858 12 C 2.437078 3.601743 3.345079 9.963305 3.473963 13 C 3.301850 4.374618 2.956541 9.969869 4.273118 14 C 4.629271 5.867743 2.474659 10.037623 5.725498 15 C 5.747681 6.877244 3.182632 10.375709 6.759858 16 C 4.751809 6.433665 1.302750 8.885387 6.010692 17 C 6.075024 8.066761 2.305094 7.760344 7.393222 18 C 5.272167 7.377976 1.379617 6.862356 6.578432 19 C 8.199386 10.350236 6.482552 1.159762 9.068560 20 C 5.636112 7.864044 2.463309 5.387724 6.864995 21 C 6.520136 8.772458 3.726309 4.831172 7.711135 22 C 7.227972 9.483250 4.871054 3.508568 8.312316 23 C 7.153560 9.366646 5.079819 2.595338 8.142524 24 C 6.354835 8.518386 4.247553 3.509690 7.341240 25 C 5.545135 7.728054 2.868415 4.832474 6.662083 26 C 3.999017 4.278335 4.421833 11.312018 4.595064 27 C 4.340763 4.331478 5.189455 11.487530 4.671028 28 C 5.404022 4.863862 6.540564 12.802562 5.484718 29 C 6.097670 5.325521 7.210185 13.886480 6.163737 30 C 5.860303 5.278486 6.682707 13.750862 6.106132 31 C 4.879391 4.773935 5.351762 12.528763 5.370746 32 H 2.099125 2.151192 6.384651 9.622868 1.080777 33 H 3.231718 2.148381 6.122085 12.215352 3.147493 34 H 3.256777 5.001848 1.932133 8.131732 4.376310 35 H 5.106187 6.103863 3.316633 10.931537 6.142474 36 H 6.946106 8.964562 3.347759 7.718080 8.253479 37 H 6.884657 9.092734 4.065609 5.634824 8.101574 38 H 8.046105 10.285648 5.828036 3.490537 9.100536 39 H 6.617238 8.665970 4.887771 3.492553 7.480762 40 H 5.158287 7.225203 2.525044 5.646187 6.245499 41 H 4.131945 4.405841 4.940074 10.687275 4.474738 42 H 7.034104 6.032861 8.284961 14.889256 6.972194 43 H 6.659009 5.957944 7.441042 14.659858 6.880212 44 H 3.261386 3.970521 4.038074 10.877022 4.124668 45 H 2.518848 4.195174 2.735979 9.115022 3.753253 46 H 5.642858 6.904692 3.002761 9.652409 6.638961 47 H 6.654773 7.874666 3.486446 10.575424 7.730538 48 H 6.076257 6.861469 4.185248 11.332440 6.939995 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344156 1.553578 0.000000 14 C 4.760911 2.549591 1.563920 0.000000 15 C 5.838117 3.921390 2.560063 1.535505 0.000000 16 C 5.441910 2.967693 2.521312 1.506432 2.487560 17 C 7.219153 4.774125 4.810558 3.917155 4.684464 18 C 6.664702 4.354537 4.256964 3.669096 4.360123 19 C 10.323538 8.892497 8.891118 8.910299 9.277654 20 C 7.367062 5.318081 5.262229 4.931705 5.495506 21 C 8.335959 6.337938 6.492821 6.137823 6.787501 22 C 9.206033 7.409806 7.555146 7.334372 7.902841 23 C 9.208719 7.603713 7.589403 7.528766 7.942967 24 C 8.340875 6.779749 6.571281 6.589642 6.879464 25 C 7.377223 5.594237 5.323444 5.230157 5.568399 26 C 3.218077 2.512299 1.526222 2.538053 3.003942 27 C 3.601083 3.567183 2.532944 3.629283 3.682717 28 C 4.234363 4.702023 3.806369 4.779158 4.685929 29 C 4.540712 5.063738 4.350784 5.133797 5.127400 30 C 4.237430 4.383107 3.849035 4.427684 4.660346 31 C 3.580533 3.107861 2.563039 3.125060 3.626173 32 H 3.131379 4.460441 5.201332 6.634704 7.614301 33 H 1.080494 2.855929 3.535376 4.813796 5.836629 34 H 4.362875 2.652029 1.924587 2.492021 3.080500 35 H 4.876486 2.751056 2.166611 1.092191 2.154726 36 H 8.143445 5.732191 5.869584 4.953862 5.684404 37 H 8.574779 6.486742 6.781557 6.303526 7.067466 38 H 10.034078 8.262215 8.511597 8.263924 8.883439 39 H 8.593733 7.243199 6.916216 7.065051 7.216623 40 H 6.843981 5.128343 4.620185 4.608417 4.789522 41 H 3.903784 3.806615 2.724857 3.871192 3.833397 42 H 5.364295 6.108271 5.433628 6.185553 6.095467 43 H 4.894574 5.066191 4.698288 5.102174 5.373514 44 H 2.736696 1.090446 2.190115 2.809531 4.228169 45 H 3.309677 1.090356 2.180547 2.760728 4.197426 46 H 6.018619 4.219299 2.780684 2.169156 1.091988 47 H 6.795575 4.715976 3.511020 2.171882 1.092396 48 H 5.800420 4.242641 2.824545 2.173885 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226562 1.365975 0.000000 19 C 7.735260 6.613933 5.702598 0.000000 20 C 3.596535 2.537554 1.474720 4.227962 0.000000 21 C 4.717023 3.034926 2.503582 3.719740 1.400148 22 C 5.972977 4.411727 3.775512 2.453608 2.420844 23 C 6.316622 5.202917 4.267030 1.435576 2.792386 24 C 5.538283 4.939188 3.764730 2.454094 2.420861 25 C 4.155604 3.756524 2.486783 3.720525 1.399736 26 C 3.866613 6.243156 5.749486 10.262315 6.751184 27 C 4.882596 7.241862 6.556928 10.503543 7.366953 28 C 6.138315 8.535580 7.910950 11.839828 8.748553 29 C 6.585635 8.991097 8.552280 12.884239 9.541145 30 C 5.873818 8.213023 7.955471 12.697215 9.080809 31 C 4.527282 6.847130 6.598113 11.453807 7.747859 32 H 6.805684 8.010144 7.107136 8.880346 7.184550 33 H 5.698520 7.610843 7.192425 11.230210 8.046881 34 H 2.457975 4.200494 3.180659 7.074684 3.776422 35 H 2.119981 4.266772 4.328940 9.790791 5.699080 36 H 3.489962 1.079757 2.208546 6.611126 2.939756 37 H 4.822925 2.753664 2.729100 4.584929 2.160950 38 H 6.859835 5.077506 4.648853 2.674883 3.403759 39 H 6.179779 5.875608 4.633395 2.675721 3.403881 40 H 3.777961 4.022717 2.686196 4.594122 2.150693 41 H 4.904752 7.145183 6.286111 9.746375 6.909149 42 H 7.650910 10.058950 9.630193 13.903125 10.613140 43 H 6.517103 8.771334 8.654344 13.588231 9.854715 44 H 3.357967 5.096876 4.952282 9.789697 6.060372 45 H 2.577496 3.928648 3.507322 8.031186 4.422372 46 H 2.771911 4.807081 4.203470 8.591428 5.103836 47 H 2.697661 4.501519 4.416749 9.467711 5.611384 48 H 3.440311 5.716759 5.412939 10.250602 6.539020 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407680 1.399594 0.000000 24 C 2.788819 2.426247 1.399035 0.000000 25 C 2.414115 2.788948 2.407745 1.386147 0.000000 26 C 8.007198 9.044305 9.000921 7.907752 6.705070 27 C 8.681517 9.584469 9.342110 8.136530 7.060669 28 C 10.064726 10.967889 10.702935 9.477313 8.425736 29 C 10.819725 11.822563 11.684584 10.514517 9.381485 30 C 10.294141 11.397409 11.421941 10.345972 9.123480 31 C 8.937399 10.064999 10.149506 9.124031 7.869246 32 H 7.941107 8.373901 8.098973 7.351345 6.863943 33 H 9.045011 10.002334 10.063055 9.176819 8.130034 34 H 5.095210 5.981331 5.821145 4.711862 3.530289 35 H 6.793325 8.061542 8.386173 7.534960 6.162575 36 H 2.942464 4.261704 5.272130 5.280887 4.280830 37 H 1.084442 2.133516 3.385781 3.873019 3.401675 38 H 2.147059 1.083879 2.157195 3.407923 3.872800 39 H 3.872794 3.408042 2.156645 1.083983 2.147728 40 H 3.395354 3.872501 3.390964 2.142654 1.083569 41 H 8.242445 9.030484 8.656164 7.397849 6.423795 42 H 11.897789 12.889518 12.723609 11.533939 10.422781 43 H 11.020934 12.176367 12.284345 11.254802 9.999601 44 H 6.997710 8.150179 8.470836 7.718550 6.494220 45 H 5.340788 6.428881 6.725184 6.024523 4.851153 46 H 6.462597 7.449590 7.319966 6.160038 4.928639 47 H 6.816825 7.974067 8.116775 7.143977 5.827812 48 H 7.844578 8.946713 8.938810 7.825310 6.543180 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405832 1.385361 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380965 1.390395 0.000000 31 C 1.394850 2.378988 2.720684 2.393947 1.384264 32 H 5.566392 5.501257 6.282246 7.050860 7.102836 33 H 3.044392 3.530844 3.905789 3.892725 3.446173 34 H 3.196979 3.608847 4.993292 5.876871 5.635208 35 H 2.757774 4.039481 4.998048 5.054796 4.098656 36 H 7.296727 8.316995 9.605642 10.030703 9.208099 37 H 8.305057 9.120001 10.488703 11.129219 10.479329 38 H 10.015582 10.600517 11.984769 12.809260 12.338385 39 H 8.135381 8.179858 9.467785 10.597884 10.570884 40 H 5.900596 6.141458 7.484893 8.489655 8.322696 41 H 2.145858 1.081632 2.146139 3.402916 3.867538 42 H 3.907951 3.404622 2.147423 1.083162 2.162386 43 H 3.410006 3.868920 3.377562 2.162369 1.083405 44 H 2.750571 3.990133 4.925305 4.984209 4.056039 45 H 3.461277 4.469456 5.690263 6.121090 5.430062 46 H 3.332360 3.678576 4.771533 5.477293 5.249540 47 H 4.010722 4.743397 5.667689 5.991326 5.427251 48 H 2.669070 3.205862 3.957398 4.272366 3.877625 31 32 33 34 35 31 C 0.000000 32 H 6.408526 0.000000 33 H 2.985820 4.162235 0.000000 34 H 4.435170 5.012046 4.928351 0.000000 35 H 2.823037 7.125888 4.723123 3.494266 0.000000 36 H 7.844619 8.823113 8.540535 5.240492 5.211899 37 H 9.100578 8.398549 9.217994 5.625556 6.805900 38 H 10.991416 9.119715 10.834863 7.001996 8.928484 39 H 9.425232 7.400062 9.455554 4.997933 8.072684 40 H 7.126353 6.512496 7.556242 2.755493 5.623756 41 H 3.366939 5.160052 4.110474 3.168629 4.522093 42 H 3.386793 7.810581 4.654816 6.930183 6.062212 43 H 2.135495 7.895900 3.966535 6.556834 4.571279 44 H 2.819342 5.160290 2.701163 3.632111 2.565133 45 H 4.112960 4.601917 3.798861 2.537836 3.069281 46 H 4.259617 7.385760 6.174238 2.651947 3.061315 47 H 4.434018 8.584130 6.758981 3.894322 2.513376 48 H 3.078331 7.834970 5.639170 3.746426 2.474090 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726978 2.457845 0.000000 39 H 6.291321 4.956957 4.302719 0.000000 40 H 4.746930 4.297683 4.956361 2.472528 0.000000 41 H 8.220916 8.792477 10.068837 7.338658 5.459869 42 H 11.094656 12.212302 13.880695 11.576616 9.511282 43 H 9.717273 11.122336 13.085522 11.532186 9.240438 44 H 5.987100 7.000690 8.946535 8.243265 6.076131 45 H 4.834308 5.445714 7.241028 6.599412 4.560363 46 H 5.818015 6.900172 8.476722 6.381247 4.041006 47 H 5.393546 7.007569 8.908185 7.554939 5.156767 48 H 6.714593 8.126165 9.937363 8.086533 5.700632 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518977 0.000000 44 H 4.472759 5.981076 4.535976 0.000000 45 H 4.538765 7.176220 6.086201 1.772238 0.000000 46 H 3.518034 6.437402 6.084127 4.762076 4.409470 47 H 4.912110 6.911053 6.007926 4.909366 4.851873 48 H 3.563567 5.173824 4.576139 4.425112 4.755300 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774414 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729778 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5041220496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4616676641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000016 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3666 3516. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000001011 0.000001557 0.000000731 2 9 0.000000699 0.000001462 0.000000828 3 9 -0.000000665 -0.000000377 -0.000001104 4 8 -0.000000867 -0.000000115 -0.000000036 5 7 0.000002379 0.000000525 -0.000000647 6 7 0.000002311 -0.000001976 0.000001596 7 7 0.000001690 -0.000001449 -0.000000480 8 7 -0.000000324 0.000000151 -0.000000110 9 7 0.000000814 -0.000003185 -0.000001476 10 6 0.000001182 -0.000001814 -0.000000592 11 6 0.000001280 0.000000821 -0.000000230 12 6 0.000000034 -0.000000776 0.000000878 13 6 -0.000000007 0.000000863 -0.000001071 14 6 -0.000000268 -0.000000016 0.000000861 15 6 -0.000001153 0.000002321 0.000000752 16 6 -0.000000741 0.000001209 0.000000598 17 6 -0.000001062 0.000001295 0.000000763 18 6 0.000000789 0.000000543 -0.000000637 19 6 -0.000001205 -0.000002526 -0.000002143 20 6 0.000000066 -0.000000730 0.000000014 21 6 -0.000000477 -0.000000141 -0.000000858 22 6 0.000002103 -0.000001818 -0.000000328 23 6 -0.000000627 -0.000001347 -0.000000315 24 6 -0.000000174 -0.000001587 -0.000001092 25 6 -0.000000758 -0.000001052 -0.000000988 26 6 -0.000001573 0.000001493 0.000000017 27 6 -0.000000152 -0.000000004 -0.000001114 28 6 -0.000001534 0.000000052 0.000001387 29 6 -0.000000582 0.000001588 -0.000000276 30 6 -0.000000111 0.000001561 0.000000487 31 6 0.000000254 0.000000605 0.000002167 32 1 0.000001308 -0.000001996 -0.000000719 33 1 0.000001585 -0.000000229 0.000000753 34 1 -0.000000153 -0.000000641 0.000000214 35 1 -0.000000200 0.000001883 0.000000846 36 1 0.000000344 0.000000841 0.000001242 37 1 0.000000513 -0.000000171 -0.000000121 38 1 0.000000881 -0.000001389 -0.000000787 39 1 -0.000001111 -0.000001942 -0.000001415 40 1 -0.000001021 -0.000000705 -0.000001030 41 1 -0.000001054 -0.000000423 -0.000000559 42 1 -0.000000887 0.000001056 0.000000478 43 1 0.000000020 0.000001983 0.000001025 44 1 0.000001388 0.000000543 0.000000967 45 1 0.000001203 0.000000590 0.000000645 46 1 -0.000001807 0.000000747 -0.000000197 47 1 -0.000001882 0.000001449 0.000000574 48 1 -0.000001456 0.000001273 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001431 RMS 0.000000353 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 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -1.81D-10 DEPred=-1.54D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00001 0.00201 0.00306 0.00452 0.00547 Eigenvalues --- 0.00641 0.00770 0.01081 0.01238 0.01520 Eigenvalues --- 0.01548 0.01718 0.01779 0.01879 0.01908 Eigenvalues --- 0.01951 0.02023 0.02053 0.02058 0.02128 Eigenvalues --- 0.02163 0.02232 0.02275 0.02347 0.02364 Eigenvalues --- 0.02463 0.02492 0.02611 0.02796 0.02970 Eigenvalues --- 0.03300 0.03354 0.03856 0.04290 0.04532 Eigenvalues --- 0.04621 0.04879 0.04988 0.05259 0.05483 Eigenvalues --- 0.05538 0.05679 0.05931 0.06657 0.07257 Eigenvalues --- 0.07438 0.07666 0.08205 0.08762 0.10831 Eigenvalues --- 0.11674 0.12349 0.12813 0.13330 0.13525 Eigenvalues --- 0.13639 0.13995 0.14230 0.14860 0.15252 Eigenvalues --- 0.15440 0.15831 0.15856 0.16046 0.16355 Eigenvalues --- 0.16972 0.17770 0.18468 0.19070 0.19955 Eigenvalues --- 0.20083 0.20920 0.20994 0.21578 0.21710 Eigenvalues --- 0.22156 0.22437 0.22683 0.23284 0.23805 Eigenvalues --- 0.24002 0.24724 0.25628 0.26900 0.27434 Eigenvalues --- 0.27626 0.27822 0.29059 0.29443 0.30284 Eigenvalues --- 0.30887 0.31266 0.32301 0.33098 0.34055 Eigenvalues --- 0.34248 0.34468 0.34757 0.35004 0.35235 Eigenvalues --- 0.35373 0.35472 0.35476 0.35626 0.35637 Eigenvalues --- 0.35759 0.36201 0.36423 0.36611 0.36762 Eigenvalues --- 0.36886 0.37780 0.38101 0.38624 0.39051 Eigenvalues --- 0.40458 0.41660 0.42460 0.43032 0.44128 Eigenvalues --- 0.44617 0.45309 0.45970 0.46392 0.47126 Eigenvalues --- 0.47695 0.48005 0.49158 0.49404 0.49981 Eigenvalues --- 0.50599 0.51190 0.51917 0.53320 0.58321 Eigenvalues --- 0.61124 0.63923 1.27023 Eigenvalue 1 is 7.06D-06 Eigenvector: D73 D74 D75 D76 D50 1 -0.33734 -0.30890 -0.24071 -0.21227 0.20353 D67 D52 D16 D51 D68 1 0.19157 0.19070 0.18840 0.17343 0.16891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-6.03742834D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24602 0.21841 0.22094 0.21651 0.09812 Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 -0.00001 3.27610 R2 3.24694 0.00000 0.00000 0.00000 -0.00001 3.24694 R3 2.56047 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00001 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54071 R9 2.73486 0.00000 0.00000 -0.00001 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56899 R12 2.49653 0.00000 0.00000 -0.00001 -0.00001 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R18 2.93584 0.00000 0.00000 -0.00001 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 -0.00001 -0.00001 2.06355 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00001 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00001 0.00000 2.63589 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00001 2.00929 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00001 0.00001 1.95459 A16 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90151 A17 1.85947 0.00000 0.00000 -0.00001 -0.00002 1.85946 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91784 0.00000 0.00000 0.00001 0.00002 1.91786 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91401 0.00000 0.00000 0.00001 0.00001 1.91401 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00001 1.90795 A26 1.92740 0.00000 0.00000 -0.00001 -0.00001 1.92740 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91494 0.00000 0.00000 0.00001 0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00001 0.00001 1.88984 A33 1.92242 0.00000 0.00000 0.00000 -0.00001 1.92241 A34 1.92576 0.00000 0.00000 -0.00001 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98468 A40 2.14566 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 0.00000 0.00000 0.00000 -0.00001 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92597 A43 2.11007 0.00000 0.00000 0.00002 0.00002 2.11009 A44 2.24691 0.00000 0.00000 -0.00001 -0.00001 2.24690 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A56 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09547 A57 2.09187 0.00000 0.00000 0.00001 0.00001 2.09188 A58 2.09324 0.00000 0.00000 -0.00001 -0.00001 2.09323 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 A62 2.09969 0.00000 0.00000 0.00001 0.00001 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 0.00000 0.00001 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11853 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14119 0.00000 0.00000 -0.00001 0.00000 3.14119 A85 3.14226 0.00000 0.00000 0.00001 0.00001 3.14226 D1 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D2 3.12788 0.00000 0.00000 -0.00002 -0.00002 3.12786 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 -0.00001 -0.00001 -3.11271 D5 1.25632 0.00000 -0.00001 0.00000 -0.00001 1.25631 D6 -0.85772 0.00000 0.00000 -0.00001 -0.00001 -0.85772 D7 -2.95831 0.00000 0.00000 0.00001 0.00000 -2.95831 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08616 0.00000 0.00000 -0.00001 -0.00001 3.08615 D10 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D11 -3.14112 0.00000 0.00000 -0.00001 -0.00001 -3.14113 D12 -3.08077 0.00000 0.00000 0.00001 0.00001 -3.08076 D13 0.06776 0.00000 -0.00001 0.00001 0.00000 0.06776 D14 -1.58729 0.00000 -0.00001 0.00004 0.00003 -1.58726 D15 2.55413 0.00000 -0.00001 0.00004 0.00003 2.55417 D16 0.51006 0.00000 0.00000 0.00005 0.00005 0.51011 D17 1.48034 0.00000 0.00000 0.00002 0.00002 1.48036 D18 -0.66142 0.00000 0.00000 0.00002 0.00002 -0.66140 D19 -2.70549 0.00000 0.00000 0.00004 0.00004 -2.70545 D20 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D21 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D22 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D23 -3.13559 0.00000 0.00001 0.00000 0.00000 -3.13559 D24 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D25 3.13879 0.00000 0.00000 0.00001 0.00001 3.13879 D26 -0.00836 0.00000 0.00000 0.00001 0.00001 -0.00835 D27 -3.13605 0.00000 0.00000 0.00002 0.00002 -3.13603 D28 0.01503 0.00000 0.00000 -0.00001 -0.00001 0.01502 D29 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D30 0.94801 0.00000 0.00001 0.00002 0.00003 0.94804 D31 3.07056 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-3.13884 D50 2.04276 0.00000 0.00000 0.00004 0.00004 2.04281 D51 -1.06638 0.00000 0.00000 0.00004 0.00004 -1.06634 D52 -2.13159 0.00000 0.00000 0.00004 0.00004 -2.13155 D53 1.04244 0.00000 0.00000 0.00003 0.00004 1.04248 D54 1.00615 0.00000 0.00001 0.00002 0.00002 1.00617 D55 3.10289 0.00000 0.00000 0.00002 0.00003 3.10292 D56 -1.08933 0.00000 0.00001 0.00002 0.00002 -1.08931 D57 -1.13240 0.00000 0.00001 0.00001 0.00002 -1.13238 D58 0.96434 0.00000 0.00001 0.00002 0.00002 0.96436 D59 3.05530 0.00000 0.00001 0.00001 0.00002 3.05532 D60 3.08409 0.00000 0.00001 0.00000 0.00000 3.08409 D61 -1.10236 0.00000 0.00000 0.00000 0.00001 -1.10235 D62 0.98861 0.00000 0.00001 0.00000 0.00000 0.98861 D63 2.36905 0.00000 0.00000 0.00002 0.00002 2.36906 D64 -0.78771 0.00000 0.00000 0.00001 0.00001 -0.78770 D65 -1.76547 0.00000 -0.00001 0.00003 0.00002 -1.76544 D66 1.36096 0.00000 -0.00001 0.00002 0.00001 1.36097 D67 0.30904 0.00000 0.00000 0.00004 0.00003 0.30907 D68 -2.84772 0.00000 0.00000 0.00003 0.00003 -2.84770 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13787 0.00000 0.00000 -0.00002 -0.00002 3.13785 D71 3.10412 0.00000 0.00000 0.00002 0.00001 3.10413 D72 -0.02656 0.00000 0.00000 0.00000 -0.00001 -0.02656 D73 2.83219 0.00000 0.00001 -0.00006 -0.00005 2.83214 D74 -0.30740 0.00000 0.00001 -0.00005 -0.00004 -0.30744 D75 -0.32082 0.00000 0.00001 -0.00004 -0.00003 -0.32085 D76 2.82277 0.00000 0.00002 -0.00003 -0.00002 2.82276 D77 3.13208 0.00000 0.00000 0.00000 0.00001 3.13209 D78 -0.02836 0.00000 0.00000 0.00001 0.00001 -0.02835 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 -0.00001 -0.00001 -3.13572 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13998 D85 0.00728 0.00000 0.00000 0.00001 0.00000 0.00728 D86 3.13913 0.00000 0.00000 -0.00001 -0.00001 3.13912 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00651 D92 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13118 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00001 0.00001 0.00261 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D96 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 -0.00001 -3.13538 D99 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D100 0.00323 0.00000 0.00000 -0.00001 -0.00002 0.00321 D101 -3.10930 0.00000 0.00000 0.00001 0.00001 -3.10929 D102 0.02668 0.00000 0.00000 -0.00002 -0.00001 0.02667 D103 0.00159 0.00000 0.00000 0.00001 0.00002 0.00160 D104 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02269 0.00000 0.00000 -0.00002 -0.00002 -0.02270 D106 3.10819 0.00000 0.00000 -0.00001 -0.00001 3.10818 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13944 0.00000 0.00000 -0.00003 -0.00002 3.13941 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00002 0.00002 -3.13614 D113 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D114 0.00030 0.00000 0.00000 0.00002 0.00003 0.00033 D115 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00001 0.00002 0.00064 D118 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00001 0.00000 0.00032 D121 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.975138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992580 7.929206 6.676413 2 9 0 -2.010181 10.812112 2.836355 3 9 0 2.406602 9.472942 -0.004674 4 8 0 1.072767 8.393404 4.466323 5 7 0 1.119670 11.166070 5.085627 6 7 0 2.149024 10.902429 5.922032 7 7 0 2.709392 12.540096 4.466597 8 7 0 -0.511085 7.358974 6.486022 9 7 0 3.787771 4.282310 11.980708 10 6 0 3.073320 11.750917 5.511997 11 6 0 1.474188 12.137650 4.226560 12 6 0 -0.104098 10.395686 5.143568 13 6 0 -0.064833 9.168878 4.191207 14 6 0 -1.365199 8.318849 4.371064 15 6 0 -1.373257 7.103157 3.433088 16 6 0 -1.498676 7.859545 5.799544 17 6 0 -2.208937 7.238116 8.040425 18 6 0 -0.890686 7.009054 7.765396 19 6 0 2.996823 4.745359 11.270050 20 6 0 0.109848 6.431271 8.681857 21 6 0 -0.108034 6.401661 10.064631 22 6 0 0.832836 5.846609 10.917017 23 6 0 2.017089 5.317961 10.390769 24 6 0 2.250642 5.350191 9.011745 25 6 0 1.300400 5.904065 8.168145 26 6 0 0.060057 9.652958 2.749181 27 6 0 1.185029 9.327040 1.993790 28 6 0 1.308999 9.802102 0.698347 29 6 0 0.347666 10.602816 0.104271 30 6 0 -0.780324 10.934250 0.846561 31 6 0 -0.902581 10.458367 2.140694 32 1 0 4.042183 11.806843 5.987660 33 1 0 0.810098 12.515949 3.462796 34 1 0 0.910085 7.951515 5.318859 35 1 0 -2.220211 8.956030 4.134778 36 1 0 -2.757189 7.024986 8.945895 37 1 0 -1.010810 6.830010 10.485973 38 1 0 0.658669 5.829104 11.986667 39 1 0 3.169289 4.941095 8.607094 40 1 0 1.475227 5.925575 7.098987 41 1 0 1.959283 8.707798 2.426218 42 1 0 0.479478 10.957083 -0.910796 43 1 0 -1.564385 11.557524 0.433588 44 1 0 -0.944009 11.046226 4.897759 45 1 0 -0.211437 10.060724 6.175633 46 1 0 -0.493093 6.482674 3.614033 47 1 0 -2.269044 6.500670 3.600127 48 1 0 -1.365153 7.425155 2.389377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901254 0.000000 3 F 8.727612 5.419667 0.000000 4 O 4.650486 4.243997 4.788981 0.000000 5 N 5.469779 3.870462 5.516706 2.841375 0.000000 6 N 5.987089 5.179627 6.102100 3.093965 1.352275 7 N 7.658725 5.283747 5.430596 4.457981 2.190516 8 N 2.553278 5.243236 7.423672 2.767276 4.372008 9 N 9.349254 12.644119 13.133913 8.985450 10.101834 10 C 7.263365 5.820859 6.005609 4.045805 2.083407 11 C 6.607933 3.978762 5.086591 3.773328 1.344488 12 C 4.095908 3.021555 5.801678 2.419257 1.447223 13 C 4.035435 2.884478 4.879125 1.403988 2.488335 14 C 2.848652 2.997948 5.891138 2.440965 3.846016 15 C 3.718026 3.810263 5.632178 2.952177 5.045080 16 C 1.733638 4.214235 7.179359 2.945302 4.277677 17 C 1.718206 6.316272 9.540507 4.987833 5.936268 18 C 2.539788 6.325501 8.793000 4.081110 5.338865 19 C 8.192151 11.532683 12.240008 7.956187 9.110231 20 C 3.986311 7.606325 9.485920 4.748463 6.030832 21 C 4.704681 8.678606 10.823450 6.058249 6.999809 22 C 6.078959 9.901316 11.615092 6.939393 7.898357 23 C 6.761053 10.172206 11.201823 6.741599 7.946715 24 C 6.292573 9.280228 9.915504 5.595480 7.107598 25 C 4.975554 7.967236 8.986409 4.466778 6.101088 26 C 5.264319 2.374262 3.622486 2.358100 2.978468 27 C 6.429098 3.622805 2.346783 2.645317 3.598022 28 C 7.599249 4.075310 1.344366 4.029626 4.598313 29 C 7.842095 3.614903 2.351107 4.943154 5.072194 30 C 6.921816 2.342381 3.607841 4.795052 4.651172 31 C 5.597990 1.354938 4.065017 3.684375 3.641836 32 H 8.062154 6.895747 6.635532 4.773202 3.124954 33 H 6.769483 3.354022 4.881809 4.251051 2.133446 34 H 4.132099 4.782656 5.735357 0.973935 3.229813 35 H 2.847952 2.274874 6.229740 3.357108 4.116211 36 H 2.454297 7.226813 10.619318 6.050429 6.861507 37 H 4.432651 8.681735 11.345372 6.559091 7.245971 38 H 6.777968 10.755526 12.654055 7.956299 8.736137 39 H 7.115123 9.726108 9.761244 5.784447 7.439892 40 H 4.914713 7.361816 7.994578 3.630850 5.625196 41 H 6.572009 4.511429 2.587427 2.246504 3.717595 42 H 8.876314 4.501173 2.595677 5.986473 6.034121 43 H 7.360522 2.554929 4.506251 5.764475 5.385058 44 H 4.132319 2.332578 6.142937 3.360206 2.075675 45 H 3.539619 3.866631 6.737642 2.711250 2.044932 46 H 4.209282 4.652995 5.517697 2.613275 5.167281 47 H 3.468105 4.386215 6.609892 3.937060 5.954498 48 H 4.613161 3.476683 4.914372 3.345843 5.238182 6 7 8 9 10 6 N 0.000000 7 N 2.261472 0.000000 8 N 4.466581 6.426008 0.000000 9 N 9.122446 11.216764 7.624801 0.000000 10 C 1.319994 1.359452 5.752030 9.906298 0.000000 11 C 2.203588 1.321102 5.646435 11.277670 2.087855 12 C 2.437078 3.601737 3.345063 9.963257 3.473957 13 C 3.301835 4.374617 2.956531 9.969826 4.273104 14 C 4.629271 5.867738 2.474655 10.037600 5.725493 15 C 5.747675 6.877243 3.182639 10.375702 6.759851 16 C 4.751827 6.433673 1.302750 8.885376 6.010708 17 C 6.075081 8.066796 2.305098 7.760355 7.393278 18 C 5.272210 7.378012 1.379616 6.862356 6.578481 19 C 8.199364 10.350242 6.482540 1.159762 9.068565 20 C 5.636145 7.864083 2.463307 5.387724 6.865043 21 C 6.520149 8.772472 3.726303 4.831179 7.711162 22 C 7.227970 9.483257 4.871045 3.508577 8.312332 23 C 7.153553 9.366662 5.079808 2.595340 8.142541 24 C 6.354841 8.518424 4.247543 3.509683 7.341275 25 C 5.545163 7.728107 2.868410 4.832467 6.662135 26 C 3.998993 4.278324 4.421826 11.311976 4.595034 27 C 4.340763 4.331534 5.189435 11.487476 4.671038 28 C 5.404003 4.863889 6.540548 12.802503 5.484700 29 C 6.097622 5.325475 7.210181 13.886427 6.163670 30 C 5.860247 5.278401 6.682710 13.750819 6.106047 31 C 4.879344 4.773862 5.351765 12.528725 5.370675 32 H 2.099124 2.151192 6.384681 9.622887 1.080777 33 H 3.231719 2.148375 6.122076 12.215325 3.147487 34 H 3.256790 5.001893 1.932123 8.131688 4.376339 35 H 5.106169 6.103820 3.316633 10.931520 6.142442 36 H 6.946167 8.964600 3.347761 7.718086 8.253540 37 H 6.884672 9.092737 4.065604 5.634836 8.101597 38 H 8.046092 10.285638 5.828029 3.490542 9.100537 39 H 6.617251 8.666029 4.887764 3.492532 7.480810 40 H 5.158324 7.225270 2.525033 5.646182 6.245562 41 H 4.131963 4.405941 4.940046 10.687215 4.474783 42 H 7.034054 6.032810 8.284958 14.889200 6.972120 43 H 6.658946 5.957833 7.441050 14.659818 6.880112 44 H 3.261390 3.970502 4.038048 10.876969 4.124659 45 H 2.518840 4.195156 2.735980 9.114967 3.753238 46 H 5.642860 6.904718 3.002756 9.652390 6.638972 47 H 6.654776 7.874659 3.486473 10.575455 7.730536 48 H 6.076226 6.861441 4.185249 11.332419 6.939957 11 12 13 14 15 11 C 0.000000 12 C 2.523158 0.000000 13 C 3.344165 1.553574 0.000000 14 C 4.760907 2.549587 1.563921 0.000000 15 C 5.838121 3.921384 2.560063 1.535503 0.000000 16 C 5.441910 2.967687 2.521311 1.506430 2.487562 17 C 7.219170 4.774137 4.810562 3.917153 4.684456 18 C 6.664720 4.354536 4.256960 3.669089 4.360118 19 C 10.323524 8.892451 8.891079 8.910279 9.277650 20 C 7.367079 5.318069 5.262219 4.931698 5.495508 21 C 8.335950 6.337911 6.492801 6.137815 6.787506 22 C 9.206017 7.409768 7.555118 7.334359 7.902844 23 C 9.208713 7.603674 7.589371 7.528748 7.942966 24 C 8.340892 6.779721 6.571254 6.589624 6.879459 25 C 7.377254 5.594224 5.323430 5.230145 5.568395 26 C 3.218091 2.512305 1.526227 2.538052 3.003931 27 C 3.601167 3.567205 2.532945 3.629262 3.682670 28 C 4.234425 4.702039 3.806370 4.779145 4.685895 29 C 4.540708 5.063743 4.350790 5.133803 5.127397 30 C 4.237379 4.383104 3.849041 4.427700 4.660361 31 C 3.580482 3.107853 2.563046 3.125077 3.626190 32 H 3.131375 4.460437 5.201316 6.634702 7.614295 33 H 1.080491 2.855917 3.535388 4.813784 5.836629 34 H 4.362919 2.652031 1.924589 2.492021 3.080503 35 H 4.876444 2.751037 2.166597 1.092189 2.154724 36 H 8.143464 5.732208 5.869593 4.953866 5.684401 37 H 8.574760 6.486715 6.781538 6.303518 7.067472 38 H 10.034047 8.262173 8.511566 8.263914 8.883448 39 H 8.593769 7.243180 6.916196 7.065038 7.216619 40 H 6.844028 5.128336 4.620172 4.608399 4.789508 41 H 3.903900 3.806638 2.724853 3.871161 3.833338 42 H 5.364291 6.108277 5.433634 6.185561 6.095465 43 H 4.894497 5.066183 4.698295 5.102196 5.373538 44 H 2.736675 1.090447 2.190114 2.809518 4.228156 45 H 3.309658 1.090358 2.180557 2.760754 4.197449 46 H 6.018649 4.219296 2.780688 2.169148 1.091984 47 H 6.795568 4.715968 3.511019 2.171878 1.092395 48 H 5.800405 4.242626 2.824534 2.173884 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431500 0.000000 18 C 2.226558 1.365978 0.000000 19 C 7.735250 6.613944 5.702599 0.000000 20 C 3.596532 2.537557 1.474721 4.227963 0.000000 21 C 4.717019 3.034940 2.503587 3.719746 1.400147 22 C 5.972971 4.411740 3.775515 2.453615 2.420843 23 C 6.316613 5.202923 4.267029 1.435578 2.792384 24 C 5.538273 4.939187 3.764724 2.454088 2.420859 25 C 4.155598 3.756521 2.486778 3.720520 1.399736 26 C 3.866613 6.243161 5.749483 10.262277 6.751177 27 C 4.882579 7.241851 6.556912 10.503495 7.366935 28 C 6.138304 8.535574 7.910937 11.839777 8.748537 29 C 6.585639 8.991104 8.552279 12.884193 9.541138 30 C 5.873831 8.213040 7.955478 12.697178 9.080809 31 C 4.527294 6.847146 6.598119 11.453774 7.747859 32 H 6.805709 8.010219 7.107202 8.880370 7.184618 33 H 5.698503 7.610834 7.192422 11.230185 8.046879 34 H 2.457976 4.200495 3.180653 7.074643 3.776410 35 H 2.119986 4.266783 4.328943 9.790777 5.699080 36 H 3.489967 1.079759 2.208544 6.611131 2.939747 37 H 4.822921 2.753682 2.729107 4.584939 2.160949 38 H 6.859834 5.077529 4.648861 2.674885 3.403760 39 H 6.179772 5.875605 4.633391 2.675703 3.403880 40 H 3.777948 4.022703 2.686182 4.594119 2.150690 41 H 4.904726 7.145162 6.286086 9.746320 6.909124 42 H 7.650915 10.058959 9.630192 13.903077 10.613133 43 H 6.517120 8.771357 8.654355 13.588197 9.854718 44 H 3.357947 5.096871 4.952266 9.789646 6.060348 45 H 2.577522 3.928686 3.507338 8.031135 4.422365 46 H 2.771900 4.807054 4.203448 8.591413 5.103824 47 H 2.697673 4.501521 4.416763 9.467745 5.611410 48 H 3.440314 5.716756 5.412933 10.250585 6.539016 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407679 1.399593 0.000000 24 C 2.788818 2.426245 1.399033 0.000000 25 C 2.414114 2.788945 2.407742 1.386145 0.000000 26 C 8.007184 9.044281 9.000892 7.907729 6.705059 27 C 8.681493 9.584436 9.342072 8.136495 7.060647 28 C 10.064703 10.967856 10.702896 9.477278 8.425714 29 C 10.819710 11.822536 11.684550 10.514488 9.381472 30 C 10.294132 11.397388 11.421915 10.345951 9.123473 31 C 8.937390 10.064980 10.149482 9.124013 7.869241 32 H 7.941158 8.373940 8.099011 7.351398 6.864014 33 H 9.044983 10.002301 10.063036 9.176823 8.130050 34 H 5.095190 5.981301 5.821111 4.711834 3.530272 35 H 6.793324 8.061536 8.386161 7.534946 6.162568 36 H 2.942470 4.261710 5.272127 5.280875 4.280816 37 H 1.084443 2.133519 3.385783 3.873019 3.401675 38 H 2.147063 1.083879 2.157188 3.407917 3.872796 39 H 3.872791 3.408036 2.156639 1.083981 2.147728 40 H 3.395352 3.872499 3.390964 2.142656 1.083571 41 H 8.242415 9.030445 8.656120 7.397808 6.423766 42 H 11.897774 12.889490 12.723574 11.533910 10.422767 43 H 11.020928 12.176350 12.284322 11.254785 9.999598 44 H 6.997671 8.150132 8.470790 7.718515 6.494198 45 H 5.340762 6.428841 6.725140 6.024491 4.851142 46 H 6.462588 7.449580 7.319954 6.160024 4.928625 47 H 6.816859 7.974103 8.116807 7.144003 5.827834 48 H 7.844578 8.946709 8.938798 7.825292 6.543167 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405831 1.385361 0.000000 29 C 2.824977 2.428798 1.385001 0.000000 30 C 2.442931 2.786013 2.380965 1.390396 0.000000 31 C 1.394852 2.378990 2.720686 2.393951 1.384266 32 H 5.566354 5.501250 6.282206 7.050773 7.102738 33 H 3.044425 3.530961 3.905899 3.892764 3.446142 34 H 3.196984 3.608843 4.993290 5.876873 5.635215 35 H 2.757754 4.039447 4.998021 5.054787 4.098658 36 H 7.296737 8.316988 9.605639 10.030717 9.208124 37 H 8.305043 9.119980 10.488683 11.129207 10.479321 38 H 10.015555 10.600482 11.984733 12.809230 12.338362 39 H 8.135363 8.179829 9.467754 10.597860 10.570867 40 H 5.900585 6.141435 7.484871 8.489642 8.322690 41 H 2.145855 1.081631 2.146139 3.402917 3.867538 42 H 3.907952 3.404623 2.147423 1.083163 2.162389 43 H 3.410007 3.868922 3.377563 2.162372 1.083406 44 H 2.750587 3.990167 4.925338 4.984231 4.056050 45 H 3.461294 4.469476 5.690279 6.121102 5.430072 46 H 3.332363 3.678545 4.771516 5.477304 5.249565 47 H 4.010703 4.743343 5.667643 5.991308 5.427250 48 H 2.669042 3.205789 3.957341 4.272351 3.877635 31 32 33 34 35 31 C 0.000000 32 H 6.408449 0.000000 33 H 2.985777 4.162228 0.000000 34 H 4.435178 5.012074 4.928390 0.000000 35 H 2.823036 7.125860 4.723066 3.494261 0.000000 36 H 7.844644 8.823195 8.540527 5.240491 5.211922 37 H 9.100569 8.398596 9.217951 5.625538 6.805902 38 H 10.991395 9.119738 10.834815 7.001964 8.928482 39 H 9.425219 7.400127 9.455581 4.997912 8.072672 40 H 7.126349 6.512574 7.556277 2.755480 5.623741 41 H 3.366940 5.160079 4.110613 3.168620 4.522053 42 H 3.386798 7.810484 4.654856 6.930186 6.062206 43 H 2.135495 7.895789 3.966465 6.556842 4.571289 44 H 2.819344 5.160284 2.701129 3.632111 2.565102 45 H 4.112971 4.601907 3.798835 2.537842 3.069302 46 H 4.259641 7.385770 6.174268 2.651949 3.061307 47 H 4.434020 8.584135 6.758961 3.894336 2.513370 48 H 3.078342 7.834929 5.639160 3.746415 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726999 2.457856 0.000000 39 H 6.291306 4.956956 4.302707 0.000000 40 H 4.746906 4.297680 4.956359 2.472536 0.000000 41 H 8.220897 8.792450 10.068796 7.338624 5.459839 42 H 11.094673 12.212290 13.880664 11.576590 9.511268 43 H 9.717307 11.122332 13.085503 11.532173 9.240435 44 H 5.987102 7.000648 8.946483 8.243240 6.076115 45 H 4.834347 5.445690 7.240982 6.599388 4.560360 46 H 5.817988 6.900162 8.476716 6.381236 4.040984 47 H 5.393554 7.007602 8.908230 7.554963 5.156775 48 H 6.714598 8.126169 9.937364 8.086515 5.700607 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950530 2.518983 0.000000 44 H 4.472792 5.981102 4.535980 0.000000 45 H 4.538782 7.176232 6.086210 1.772240 0.000000 46 H 3.517986 6.437414 6.084159 4.762067 4.409486 47 H 4.912049 6.911036 6.007935 4.909342 4.851903 48 H 3.563482 5.173811 4.576164 4.425098 4.755314 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774413 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320457 0.0729780 0.0655355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5047679213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4623135094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000026 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3672 3473. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000001814 0.000001550 0.000000598 2 9 0.000000141 0.000001340 0.000002699 3 9 -0.000001231 -0.000001338 -0.000000723 4 8 -0.000000977 0.000002126 -0.000000919 5 7 0.000004131 -0.000002979 0.000001788 6 7 0.000000264 0.000002128 -0.000003858 7 7 0.000006021 -0.000001965 0.000002744 8 7 -0.000002039 -0.000001362 -0.000000409 9 7 0.000001163 -0.000003076 -0.000001241 10 6 0.000003261 -0.000000594 -0.000000339 11 6 -0.000000162 -0.000001086 -0.000000235 12 6 -0.000000234 0.000002350 0.000003918 13 6 -0.000000006 -0.000002984 -0.000003076 14 6 0.000001082 0.000003574 -0.000000500 15 6 -0.000002647 0.000003731 0.000000147 16 6 0.000000516 0.000001167 -0.000000171 17 6 0.000003384 -0.000000116 0.000002261 18 6 -0.000000899 0.000002212 0.000002419 19 6 -0.000003379 -0.000001972 -0.000002350 20 6 0.000000555 -0.000000403 -0.000000952 21 6 -0.000002320 -0.000000106 -0.000000448 22 6 0.000003184 -0.000001380 0.000000658 23 6 0.000000925 -0.000002387 0.000000175 24 6 0.000000479 -0.000002914 -0.000000746 25 6 -0.000001494 -0.000000132 -0.000003620 26 6 -0.000002963 0.000001845 0.000003257 27 6 0.000000705 0.000002245 -0.000001560 28 6 -0.000000168 0.000001787 0.000001159 29 6 -0.000002475 0.000000558 -0.000000349 30 6 0.000000079 0.000001014 0.000000639 31 6 0.000002128 -0.000000372 -0.000000721 32 1 0.000001338 -0.000002069 -0.000000732 33 1 -0.000000053 0.000001170 -0.000001150 34 1 -0.000000423 -0.000000686 0.000000618 35 1 -0.000002477 0.000001705 0.000001367 36 1 -0.000000102 0.000001419 -0.000000665 37 1 0.000001480 -0.000000472 -0.000000195 38 1 -0.000000299 -0.000001319 -0.000000261 39 1 -0.000000197 -0.000001644 -0.000002480 40 1 -0.000000742 -0.000001255 0.000000032 41 1 -0.000000727 -0.000001153 -0.000000540 42 1 -0.000001010 0.000001127 0.000001226 43 1 0.000000762 0.000001844 0.000001229 44 1 0.000001236 -0.000000601 0.000000978 45 1 -0.000000308 -0.000001167 -0.000001477 46 1 -0.000000310 -0.000001132 -0.000000220 47 1 -0.000001901 0.000000727 0.000000713 48 1 -0.000001477 0.000001043 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006021 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004445 RMS 0.000000860 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 160 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= 5.86D-10 DEPred=-8.98D-11 R=-6.53D+00 Trust test=-6.53D+00 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00032 0.00210 0.00278 0.00335 0.00437 Eigenvalues --- 0.00577 0.00771 0.00903 0.01311 0.01484 Eigenvalues --- 0.01548 0.01687 0.01818 0.01871 0.01907 Eigenvalues --- 0.01982 0.02004 0.02069 0.02116 0.02149 Eigenvalues --- 0.02153 0.02236 0.02266 0.02325 0.02371 Eigenvalues --- 0.02396 0.02549 0.02575 0.02727 0.02875 Eigenvalues --- 0.03313 0.03395 0.03647 0.04201 0.04548 Eigenvalues --- 0.04662 0.04782 0.04837 0.05214 0.05349 Eigenvalues --- 0.05531 0.05706 0.05994 0.06532 0.07297 Eigenvalues --- 0.07510 0.07854 0.08258 0.09174 0.11060 Eigenvalues --- 0.11514 0.12520 0.12889 0.13305 0.13587 Eigenvalues --- 0.13873 0.14192 0.14378 0.14931 0.15407 Eigenvalues --- 0.15607 0.15768 0.15849 0.16095 0.16414 Eigenvalues --- 0.17020 0.17717 0.18537 0.19305 0.19667 Eigenvalues --- 0.19752 0.20366 0.20984 0.21347 0.21562 Eigenvalues --- 0.22098 0.22382 0.22476 0.22586 0.23416 Eigenvalues --- 0.24010 0.24571 0.25579 0.25908 0.27088 Eigenvalues --- 0.27579 0.28110 0.28917 0.29485 0.30044 Eigenvalues --- 0.31262 0.31528 0.32166 0.33481 0.33611 Eigenvalues --- 0.34242 0.34548 0.34657 0.34780 0.35068 Eigenvalues --- 0.35388 0.35456 0.35543 0.35620 0.35820 Eigenvalues --- 0.35868 0.35891 0.36059 0.36497 0.36665 Eigenvalues --- 0.36793 0.37491 0.37721 0.38470 0.39464 Eigenvalues --- 0.40025 0.41862 0.42579 0.43055 0.44201 Eigenvalues --- 0.44529 0.45096 0.45859 0.46661 0.46925 Eigenvalues --- 0.47571 0.48061 0.48900 0.49281 0.49365 Eigenvalues --- 0.50446 0.51106 0.51424 0.53740 0.57684 Eigenvalues --- 0.60969 0.63777 1.24041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-3.79980706D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01678 0.12401 0.27275 0.28392 0.30256 Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 -0.00001 0.00000 -0.00001 2.55542 R8 2.54071 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00001 0.00000 0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 -0.00001 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00001 0.00000 0.00001 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R18 2.93583 0.00000 0.00001 0.00000 0.00001 2.93584 R19 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00000 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00001 2.63372 R44 2.63589 0.00000 -0.00001 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78806 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 -0.00001 0.00000 0.00000 1.95459 A16 1.90151 0.00000 0.00001 0.00000 0.00001 1.90152 A17 1.85946 0.00000 0.00001 0.00000 0.00001 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91401 0.00000 -0.00001 0.00000 -0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86923 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90795 0.00000 0.00000 0.00000 -0.00001 1.90794 A26 1.92740 0.00000 0.00001 0.00000 0.00001 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91494 0.00000 -0.00001 0.00000 -0.00001 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88984 0.00000 -0.00001 0.00000 -0.00001 1.88983 A33 1.92241 0.00000 0.00000 0.00000 0.00001 1.92242 A34 1.92576 0.00000 0.00001 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89888 0.00000 -0.00001 0.00000 -0.00001 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.392365D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992567 7.929270 6.676433 2 9 0 -2.010220 10.812041 2.836345 3 9 0 2.406622 9.473033 -0.004670 4 8 0 1.072761 8.393397 4.466306 5 7 0 1.119685 11.166048 5.085612 6 7 0 2.149023 10.902418 5.922033 7 7 0 2.709424 12.540061 4.466592 8 7 0 -0.511091 7.358967 6.486017 9 7 0 3.787749 4.282281 11.980715 10 6 0 3.073333 11.750893 5.512005 11 6 0 1.474217 12.137620 4.226538 12 6 0 -0.104095 10.395675 5.143555 13 6 0 -0.064841 9.168867 4.191188 14 6 0 -1.365203 8.318837 4.371056 15 6 0 -1.373249 7.103126 3.433106 16 6 0 -1.498676 7.859552 5.799543 17 6 0 -2.208918 7.238193 8.040451 18 6 0 -0.890677 7.009093 7.765409 19 6 0 2.996801 4.745331 11.270056 20 6 0 0.109855 6.431292 8.681861 21 6 0 -0.108046 6.401641 10.064630 22 6 0 0.832818 5.846574 10.917016 23 6 0 2.017081 5.317945 10.390772 24 6 0 2.250652 5.350214 9.011749 25 6 0 1.300416 5.904105 8.168149 26 6 0 0.060050 9.652959 2.749171 27 6 0 1.185045 9.327094 1.993788 28 6 0 1.309008 9.802168 0.698350 29 6 0 0.347647 10.602844 0.104269 30 6 0 -0.780357 10.934235 0.846553 31 6 0 -0.902607 10.458337 2.140682 32 1 0 4.042185 11.806820 5.987687 33 1 0 0.810139 12.515921 3.462761 34 1 0 0.910083 7.951508 5.318844 35 1 0 -2.220230 8.956000 4.134766 36 1 0 -2.757176 7.025092 8.945922 37 1 0 -1.010830 6.829971 10.485972 38 1 0 0.658626 5.829036 11.986663 39 1 0 3.169310 4.941142 8.607095 40 1 0 1.475257 5.925637 7.098995 41 1 0 1.959311 8.707861 2.426213 42 1 0 0.479453 10.957126 -0.910793 43 1 0 -1.564431 11.557492 0.433581 44 1 0 -0.944007 11.046214 4.897754 45 1 0 -0.211440 10.060696 6.175612 46 1 0 -0.493072 6.482656 3.614051 47 1 0 -2.269022 6.500622 3.600165 48 1 0 -1.365158 7.425102 2.389390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901189 0.000000 3 F 8.727633 5.419668 0.000000 4 O 4.650480 4.243982 4.788990 0.000000 5 N 5.469740 3.870507 5.516654 2.841361 0.000000 6 N 5.987042 5.179666 6.102073 3.093972 1.352271 7 N 7.658688 5.283824 5.430518 4.457969 2.190518 8 N 2.553278 5.243207 7.423701 2.767285 4.372005 9 N 9.349258 12.644118 13.133959 8.985476 10.101845 10 C 7.263321 5.820920 6.005568 4.045807 2.083410 11 C 6.607901 3.978831 5.086503 3.773309 1.344490 12 C 4.095868 3.021571 5.801654 2.419250 1.447228 13 C 4.035421 2.884462 4.879125 1.403987 2.488338 14 C 2.848655 2.997908 5.891164 2.440963 3.846020 15 C 3.718047 3.810237 5.632245 2.952163 5.045079 16 C 1.733640 4.214192 7.179385 2.945301 4.277666 17 C 1.718209 6.316217 9.540529 4.987828 5.936221 18 C 2.539791 6.325462 8.793026 4.081112 5.338834 19 C 8.192153 11.532680 12.240054 7.956214 9.110243 20 C 3.986314 7.606296 9.485944 4.748468 6.030810 21 C 4.704678 8.678595 10.823484 6.058270 6.999823 22 C 6.078959 9.901312 11.615132 6.939420 7.898378 23 C 6.761058 10.172198 11.201862 6.741620 7.946720 24 C 6.292581 9.280205 9.915532 5.595485 7.107571 25 C 4.975562 7.967200 8.986429 4.466771 6.101044 26 C 5.264309 2.374255 3.622488 2.358099 2.978459 27 C 6.429115 3.622802 2.346781 2.645324 3.597971 28 C 7.599261 4.075309 1.344367 4.029633 4.598269 29 C 7.842089 3.614905 2.351110 4.943158 5.072180 30 C 6.921791 2.342384 3.607842 4.795051 4.651184 31 C 5.597959 1.354939 4.065016 3.684369 3.641858 32 H 8.062103 6.895807 6.635508 4.773210 3.124954 33 H 6.769463 3.354106 4.881700 4.251032 2.133452 34 H 4.132096 4.782637 5.735370 0.973936 3.229798 35 H 2.847938 2.274838 6.229768 3.357116 4.116242 36 H 2.454288 7.226747 10.619338 6.050425 6.861455 37 H 4.432644 8.681731 11.345410 6.559118 7.246002 38 H 6.777960 10.755529 12.654100 7.956332 8.736176 39 H 7.115131 9.726075 9.761261 5.784438 7.439843 40 H 4.914729 7.361772 7.994593 3.630826 5.625127 41 H 6.572037 4.511426 2.587425 2.246517 3.717534 42 H 8.876307 4.501173 2.595683 5.986477 6.034104 43 H 7.360487 2.554936 4.506250 5.764473 5.385081 44 H 4.132268 2.332607 6.142912 3.360199 2.075686 45 H 3.539558 3.866631 6.737617 2.711233 2.044944 46 H 4.209317 4.652971 5.517764 2.613256 5.167266 47 H 3.468137 4.386198 6.609971 3.937044 5.954501 48 H 4.613175 3.476669 4.914455 3.345837 5.238200 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466579 6.426004 0.000000 9 N 9.122460 11.216762 7.624810 0.000000 10 C 1.319993 1.359450 5.752026 9.906299 0.000000 11 C 2.203585 1.321106 5.646434 11.277679 2.087859 12 C 2.437079 3.601744 3.345062 9.963272 3.473963 13 C 3.301850 4.374625 2.956538 9.969850 4.273120 14 C 4.629277 5.867746 2.474655 10.037610 5.725502 15 C 5.747675 6.877250 3.182615 10.375678 6.759856 16 C 4.751815 6.433664 1.302750 8.885384 6.010697 17 C 6.075022 8.066744 2.305096 7.760355 7.393218 18 C 5.272172 7.377976 1.379617 6.862359 6.578440 19 C 8.199378 10.350243 6.482548 1.159763 9.068567 20 C 5.636118 7.864051 2.463307 5.387726 6.865008 21 C 6.520159 8.772478 3.726311 4.831178 7.711165 22 C 7.227988 9.483269 4.871055 3.508573 8.312342 23 C 7.153557 9.366654 5.079816 2.595339 8.142534 24 C 6.354813 8.518381 4.247545 3.509688 7.341233 25 C 5.545115 7.728048 2.868405 4.832474 6.662076 26 C 3.999001 4.278327 4.421834 11.311999 4.595047 27 C 4.340738 4.331472 5.189463 11.487511 4.671005 28 C 5.403983 4.863833 6.540572 12.802542 5.484674 29 C 6.097628 5.325473 7.210192 13.886461 6.163683 30 C 5.860270 5.278440 6.682709 13.750842 6.106087 31 C 4.879371 4.773909 5.351758 12.528741 5.370719 32 H 2.099123 2.151191 6.384673 9.622879 1.080776 33 H 3.231720 2.148382 6.122083 12.215340 3.147493 34 H 3.256790 5.001878 1.932132 8.131711 4.376333 35 H 5.106196 6.103859 3.316633 10.931532 6.142477 36 H 6.946104 8.964542 3.347761 7.718097 8.253473 37 H 6.884696 9.092764 4.065613 5.634833 8.101617 38 H 8.046131 10.285674 5.828038 3.490544 9.100571 39 H 6.617202 8.665958 4.887760 3.492546 7.480742 40 H 5.158251 7.225187 2.525026 5.646187 6.245478 41 H 4.131928 4.405857 4.940082 10.687257 4.474729 42 H 7.034057 6.032804 8.284970 14.889236 6.972131 43 H 6.658976 5.957891 7.441043 14.659837 6.880164 44 H 3.261389 3.970521 4.038042 10.876978 4.124669 45 H 2.518845 4.195169 2.735961 9.114977 3.753248 46 H 5.642849 6.904706 3.002739 9.652365 6.638961 47 H 6.654773 7.874672 3.486434 10.575402 7.730540 48 H 6.076246 6.861472 4.185232 11.332401 6.939986 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.344166 1.553578 0.000000 14 C 4.760913 2.549589 1.563920 0.000000 15 C 5.838127 3.921386 2.560059 1.535503 0.000000 16 C 5.441902 2.967675 2.521308 1.506430 2.487556 17 C 7.219128 4.774095 4.810551 3.917155 4.684465 18 C 6.664693 4.354511 4.256958 3.669092 4.360111 19 C 10.323534 8.892466 8.891102 8.910288 9.277625 20 C 7.367059 5.318055 5.262222 4.931699 5.495487 21 C 8.335966 6.337926 6.492822 6.137823 6.787484 22 C 9.206039 7.409789 7.555143 7.334369 7.902820 23 C 9.208716 7.603684 7.589390 7.528756 7.942942 24 C 8.340862 6.779708 6.571258 6.589625 6.879434 25 C 7.377208 5.594195 5.323421 5.230140 5.568372 26 C 3.218077 2.512299 1.526222 2.538058 3.003957 27 C 3.601090 3.567182 2.532946 3.629291 3.682735 28 C 4.234352 4.702017 3.806369 4.779168 4.685960 29 C 4.540682 5.063733 4.350786 5.133811 5.127442 30 C 4.237397 4.383105 3.849035 4.427694 4.660383 31 C 3.580514 3.107861 2.563037 3.125064 3.626196 32 H 3.131379 4.460440 5.201334 6.634709 7.614299 33 H 1.080493 2.855930 3.535388 4.813796 5.836644 34 H 4.362902 2.652025 1.924590 2.492019 3.080481 35 H 4.876481 2.751063 2.166610 1.092191 2.154726 36 H 8.143416 5.732161 5.869578 4.953864 5.684407 37 H 8.574795 6.486742 6.781566 6.303530 7.067452 38 H 10.034090 8.262206 8.511598 8.263925 8.883420 39 H 8.593714 7.243150 6.916185 7.065030 7.216590 40 H 6.843957 5.128288 4.620150 4.608392 4.789490 41 H 3.903810 3.806614 2.724858 3.871195 3.833401 42 H 5.364260 6.108264 5.433629 6.185568 6.095513 43 H 4.894533 5.066188 4.698288 5.102185 5.373553 44 H 2.736696 1.090445 2.190115 2.809520 4.228166 45 H 3.309674 1.090355 2.180549 2.760736 4.197423 46 H 6.018637 4.219290 2.780683 2.169155 1.091987 47 H 6.795582 4.715973 3.511019 2.171881 1.092397 48 H 5.800430 4.242642 2.824538 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735257 6.613941 5.702601 0.000000 20 C 3.596534 2.537558 1.474721 4.227964 0.000000 21 C 4.717025 3.034927 2.503583 3.719743 1.400147 22 C 5.972979 4.411733 3.775515 2.453609 2.420845 23 C 6.316621 5.202924 4.267032 1.435576 2.792388 24 C 5.538277 4.939195 3.764730 2.454093 2.420861 25 C 4.155597 3.756530 2.486782 3.720526 1.399736 26 C 3.866613 6.243152 5.749483 10.262300 6.751179 27 C 4.882603 7.241866 6.556933 10.503531 7.366954 28 C 6.138324 8.535586 7.910955 11.839815 8.748555 29 C 6.585644 8.991100 8.552284 12.884226 9.541146 30 C 5.873820 8.213019 7.955469 12.697199 9.080805 31 C 4.527278 6.847120 6.598105 11.453789 7.747850 32 H 6.805693 8.010149 7.107152 8.880364 7.184573 33 H 5.698504 7.610806 7.192407 11.230201 8.046869 34 H 2.457976 4.200492 3.180655 7.074666 3.776414 35 H 2.119981 4.266775 4.328941 9.790787 5.699080 36 H 3.489964 1.079758 2.208548 6.611139 2.939761 37 H 4.822929 2.753658 2.729099 4.584934 2.160948 38 H 6.859840 5.077511 4.648855 2.674884 3.403760 39 H 6.179770 5.875616 4.633395 2.675717 3.403880 40 H 3.777947 4.022722 2.686193 4.594123 2.150691 41 H 4.904759 7.145189 6.286117 9.746363 6.909152 42 H 7.650919 10.058955 9.630198 13.903112 10.613141 43 H 6.517103 8.771328 8.654339 13.588214 9.854708 44 H 3.357930 5.096820 4.952236 9.789654 6.060329 45 H 2.577487 3.928622 3.507293 8.031144 4.422339 46 H 2.771906 4.807077 4.203452 8.591387 5.103808 47 H 2.697664 4.501529 4.416745 9.467691 5.611372 48 H 3.440308 5.716762 5.412928 10.250566 6.538999 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788820 2.426246 1.399036 0.000000 25 C 2.414115 2.788948 2.407747 1.386148 0.000000 26 C 8.007201 9.044303 9.000909 7.907732 6.705052 27 C 8.681524 9.584471 9.342103 8.136514 7.060658 28 C 10.064732 10.967891 10.702928 9.477299 8.425726 29 C 10.819730 11.822563 11.684575 10.514502 9.381474 30 C 10.294142 11.397406 11.421930 10.345952 9.123463 31 C 8.937397 10.064994 10.149492 9.124008 7.869224 32 H 7.941149 8.373939 8.098994 7.351347 6.863945 33 H 9.045007 10.002331 10.063046 9.176802 8.130015 34 H 5.095210 5.981325 5.821130 4.711837 3.530263 35 H 6.793333 8.061548 8.386171 7.534948 6.162563 36 H 2.942463 4.261710 5.272141 5.280899 4.280841 37 H 1.084442 2.133519 3.385783 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407921 3.872800 39 H 3.872793 3.408040 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390967 2.142656 1.083569 41 H 8.242453 9.030487 8.656158 7.397835 6.423785 42 H 11.897794 12.889518 12.723601 11.533926 10.422772 43 H 11.020933 12.176362 12.284332 11.254782 9.999583 44 H 6.997678 8.150146 8.470794 7.718499 6.494166 45 H 5.340771 6.428858 6.725144 6.024468 4.851098 46 H 6.462568 7.449556 7.319929 6.159999 4.928603 47 H 6.816812 7.974052 8.116757 7.143958 5.827795 48 H 7.844560 8.946690 8.938779 7.825273 6.543147 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393949 1.384266 32 H 5.566373 5.501229 6.282195 7.050800 7.102787 33 H 3.044404 3.530872 3.905803 3.892715 3.446150 34 H 3.196984 3.608855 4.993300 5.876879 5.635213 35 H 2.757770 4.039480 4.998047 5.054798 4.098657 36 H 7.296723 8.317000 9.605647 10.030706 9.208094 37 H 8.305066 9.120015 10.488715 11.129231 10.479337 38 H 10.015584 10.600522 11.984773 12.809263 12.338386 39 H 8.135354 8.179835 9.467763 10.597863 10.570858 40 H 5.900568 6.141439 7.484877 8.489639 8.322673 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162369 1.083405 44 H 2.750581 3.990145 4.925315 4.984219 4.056051 45 H 3.461279 4.469452 5.690255 6.121087 5.430065 46 H 3.332384 3.678608 4.771579 5.477347 5.249584 47 H 4.010735 4.743414 5.667719 5.991366 5.427286 48 H 2.669083 3.205871 3.957426 4.272414 3.877674 31 32 33 34 35 31 C 0.000000 32 H 6.408496 0.000000 33 H 2.985807 4.162235 0.000000 34 H 4.435172 5.012070 4.928377 0.000000 35 H 2.823033 7.125892 4.723110 3.494267 0.000000 36 H 7.844610 8.823117 8.540492 5.240490 5.211904 37 H 9.100583 8.398604 9.217996 5.625563 6.805914 38 H 10.991415 9.119763 10.834864 7.001995 8.928494 39 H 9.425202 7.400050 9.455534 4.997900 8.072667 40 H 7.126323 6.512483 7.556218 2.755452 5.623734 41 H 3.366938 5.160040 4.110517 3.168637 4.522089 42 H 3.386794 7.810510 4.654800 6.930191 6.062215 43 H 2.135497 7.895847 3.966497 6.556839 4.571280 44 H 2.819355 5.160289 2.701161 3.632103 2.565130 45 H 4.112966 4.601912 3.798857 2.537822 3.069307 46 H 4.259645 7.385759 6.174264 2.651922 3.061315 47 H 4.434038 8.584133 6.758989 3.894308 2.513376 48 H 3.078364 7.834958 5.639192 3.746402 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726982 2.457850 0.000000 39 H 6.291334 4.956957 4.302716 0.000000 40 H 4.746939 4.297681 4.956361 2.472531 0.000000 41 H 8.220923 8.792492 10.068844 7.338635 5.459851 42 H 11.094661 12.212313 13.880697 11.576596 9.511268 43 H 9.717266 11.122342 13.085522 11.532160 9.240414 44 H 5.987042 7.000668 8.946508 8.243209 6.076069 45 H 4.834282 5.445715 7.241013 6.599349 4.560296 46 H 5.818012 6.900145 8.476689 6.381206 4.040969 47 H 5.393560 7.007557 8.908170 7.554918 5.156748 48 H 6.714599 8.126154 9.937343 8.086490 5.700591 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472770 5.981086 4.535987 0.000000 45 H 4.538757 7.176214 6.086206 1.772236 0.000000 46 H 3.518051 6.437460 6.084173 4.762069 4.409454 47 H 4.912115 6.911099 6.007965 4.909360 4.851876 48 H 3.563555 5.173875 4.576193 4.425123 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774411 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320473 0.0729780 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5056514744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4631970323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000052 0.000012 -0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 0.000001444 0.000000799 2 9 0.000000676 0.000001778 0.000001057 3 9 -0.000001659 -0.000000073 -0.000000287 4 8 -0.000000256 0.000000255 -0.000000838 5 7 0.000000208 -0.000001107 0.000000572 6 7 0.000001302 -0.000001510 -0.000000526 7 7 0.000001801 -0.000001085 -0.000000234 8 7 -0.000000606 0.000000256 0.000000389 9 7 -0.000001189 -0.000002360 -0.000002820 10 6 0.000001219 -0.000000886 -0.000000648 11 6 0.000002587 -0.000000462 0.000000842 12 6 0.000001189 0.000000879 0.000000718 13 6 0.000000549 0.000000342 0.000000559 14 6 -0.000000607 0.000001406 0.000000481 15 6 -0.000001919 0.000001342 -0.000000330 16 6 -0.000000022 0.000000931 0.000001060 17 6 0.000000923 0.000000684 0.000000534 18 6 -0.000000216 0.000000147 0.000000023 19 6 0.000000638 -0.000003042 -0.000000842 20 6 -0.000000464 -0.000000386 -0.000000122 21 6 0.000000980 -0.000000644 0.000000057 22 6 0.000000179 -0.000001134 -0.000000976 23 6 -0.000000069 -0.000001503 -0.000001549 24 6 -0.000000968 -0.000001516 -0.000000992 25 6 -0.000000197 -0.000001636 -0.000000499 26 6 -0.000000076 -0.000000028 0.000000175 27 6 -0.000001001 0.000000137 0.000000227 28 6 -0.000000316 -0.000000108 -0.000000142 29 6 -0.000000957 0.000000969 0.000000430 30 6 -0.000000258 0.000001434 0.000001401 31 6 -0.000000452 0.000001756 0.000000368 32 1 0.000002131 -0.000002049 -0.000000680 33 1 0.000001360 0.000000087 0.000000276 34 1 -0.000000453 -0.000000197 -0.000000333 35 1 -0.000000247 0.000001536 0.000000864 36 1 0.000000426 0.000001191 0.000000747 37 1 0.000000735 -0.000000144 0.000000272 38 1 0.000000655 -0.000001306 -0.000000462 39 1 -0.000000782 -0.000002066 -0.000001684 40 1 -0.000000694 -0.000000762 -0.000000861 41 1 -0.000000837 -0.000000249 -0.000000521 42 1 -0.000000793 0.000001072 0.000000232 43 1 0.000000002 0.000001809 0.000001153 44 1 0.000001423 0.000000809 0.000000666 45 1 0.000001051 0.000000131 0.000000452 46 1 -0.000001482 0.000000588 0.000000082 47 1 -0.000001559 0.000001845 0.000000480 48 1 -0.000001652 0.000001421 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003042 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001556 RMS 0.000000215 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 161 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= -5.60D-10 DEPred=-6.39D-10 R= 8.76D-01 Trust test= 8.76D-01 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00195 0.00343 0.00407 0.00548 0.00734 Eigenvalues --- 0.00794 0.00927 0.01126 0.01480 0.01585 Eigenvalues --- 0.01724 0.01810 0.01889 0.01934 0.01979 Eigenvalues --- 0.02006 0.02047 0.02084 0.02129 0.02185 Eigenvalues --- 0.02187 0.02257 0.02274 0.02319 0.02373 Eigenvalues --- 0.02504 0.02602 0.02743 0.02988 0.03055 Eigenvalues --- 0.03236 0.03401 0.03932 0.04310 0.04630 Eigenvalues --- 0.04828 0.04944 0.04984 0.05360 0.05520 Eigenvalues --- 0.05642 0.05745 0.06044 0.06629 0.07004 Eigenvalues --- 0.07589 0.08415 0.08778 0.09352 0.11111 Eigenvalues --- 0.11595 0.11963 0.13112 0.13330 0.13653 Eigenvalues --- 0.14001 0.14138 0.14520 0.14863 0.15296 Eigenvalues --- 0.15429 0.15839 0.15852 0.15900 0.16574 Eigenvalues --- 0.16913 0.17913 0.18719 0.19335 0.19457 Eigenvalues --- 0.20656 0.20923 0.21090 0.21378 0.21923 Eigenvalues --- 0.22088 0.22559 0.22626 0.23321 0.23962 Eigenvalues --- 0.24115 0.24718 0.25627 0.26968 0.27182 Eigenvalues --- 0.27812 0.28369 0.29005 0.29430 0.29887 Eigenvalues --- 0.31355 0.31798 0.32616 0.33521 0.34056 Eigenvalues --- 0.34402 0.34549 0.34646 0.34851 0.35012 Eigenvalues --- 0.35403 0.35443 0.35453 0.35652 0.35734 Eigenvalues --- 0.35881 0.36152 0.36426 0.36569 0.36663 Eigenvalues --- 0.37000 0.37427 0.37968 0.39292 0.39565 Eigenvalues --- 0.41181 0.42123 0.42417 0.43704 0.44051 Eigenvalues --- 0.44769 0.45198 0.45821 0.46854 0.47120 Eigenvalues --- 0.47809 0.48881 0.49327 0.49733 0.50707 Eigenvalues --- 0.51004 0.51869 0.52406 0.53525 0.58359 Eigenvalues --- 0.61737 0.64629 1.23598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-2.42528045D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.36823 0.03984 0.25555 0.12825 0.20814 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-4.573808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992574 7.929244 6.676427 2 9 0 -2.010213 10.812059 2.836346 3 9 0 2.406614 9.473006 -0.004669 4 8 0 1.072760 8.393407 4.466310 5 7 0 1.119683 11.166049 5.085620 6 7 0 2.149011 10.902424 5.922054 7 7 0 2.709434 12.540050 4.466603 8 7 0 -0.511091 7.358970 6.486016 9 7 0 3.787754 4.282294 11.980715 10 6 0 3.073328 11.750893 5.512029 11 6 0 1.474229 12.137610 4.226540 12 6 0 -0.104100 10.395683 5.143557 13 6 0 -0.064843 9.168872 4.191191 14 6 0 -1.365207 8.318844 4.371057 15 6 0 -1.373258 7.103140 3.433097 16 6 0 -1.498679 7.859550 5.799542 17 6 0 -2.208919 7.238168 8.040444 18 6 0 -0.890676 7.009084 7.765405 19 6 0 2.996807 4.745341 11.270054 20 6 0 0.109858 6.431289 8.681857 21 6 0 -0.108038 6.401649 10.064628 22 6 0 0.832827 5.846586 10.917014 23 6 0 2.017087 5.317953 10.390768 24 6 0 2.250656 5.350213 9.011745 25 6 0 1.300418 5.904098 8.168144 26 6 0 0.060047 9.652960 2.749174 27 6 0 1.185040 9.327085 1.993791 28 6 0 1.309004 9.802151 0.698351 29 6 0 0.347647 10.602832 0.104268 30 6 0 -0.780352 10.934235 0.846553 31 6 0 -0.902604 10.458343 2.140683 32 1 0 4.042176 11.806822 5.987720 33 1 0 0.810161 12.515902 3.462749 34 1 0 0.910081 7.951516 5.318847 35 1 0 -2.220233 8.956010 4.134772 36 1 0 -2.757176 7.025059 8.945914 37 1 0 -1.010820 6.829983 10.485969 38 1 0 0.658638 5.829054 11.986661 39 1 0 3.169313 4.941140 8.607091 40 1 0 1.475258 5.925627 7.098991 41 1 0 1.959304 8.707851 2.426218 42 1 0 0.479454 10.957108 -0.910796 43 1 0 -1.564423 11.557495 0.433578 44 1 0 -0.944005 11.046226 4.897744 45 1 0 -0.211456 10.060708 6.175614 46 1 0 -0.493082 6.482666 3.614035 47 1 0 -2.269032 6.500636 3.600154 48 1 0 -1.365171 7.425123 2.389383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901212 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650484 4.243981 4.788982 0.000000 5 N 5.469756 3.870502 5.516668 2.841353 0.000000 6 N 5.987051 5.179663 6.102101 3.093974 1.352271 7 N 7.658705 5.283821 5.430537 4.457954 2.190519 8 N 2.553278 5.243212 7.423688 2.767283 4.371999 9 N 9.349255 12.644118 13.133943 8.985473 10.101832 10 C 7.263332 5.820917 6.005599 4.045802 2.083410 11 C 6.607921 3.978827 5.086509 3.773291 1.344490 12 C 4.095888 3.021565 5.801659 2.419250 1.447226 13 C 4.035429 2.884464 4.879123 1.403986 2.488336 14 C 2.848656 2.997915 5.891155 2.440966 3.846018 15 C 3.718040 3.810236 5.632223 2.952172 5.045078 16 C 1.733640 4.214203 7.179375 2.945303 4.277667 17 C 1.718209 6.316234 9.540519 4.987828 5.936230 18 C 2.539792 6.325472 8.793013 4.081110 5.338834 19 C 8.192151 11.532681 12.240038 7.956210 9.110231 20 C 3.986315 7.606302 9.485929 4.748465 6.030805 21 C 4.704678 8.678596 10.823467 6.058263 6.999809 22 C 6.078958 9.901312 11.615114 6.939412 7.898362 23 C 6.761056 10.172199 11.201844 6.741616 7.946707 24 C 6.292581 9.280211 9.915517 5.595485 7.107567 25 C 4.975562 7.967209 8.986415 4.466773 6.101044 26 C 5.264315 2.374255 3.622487 2.358096 2.978463 27 C 6.429114 3.622802 2.346780 2.645318 3.597981 28 C 7.599260 4.075309 1.344366 4.029626 4.598281 29 C 7.842093 3.614904 2.351110 4.943152 5.072191 30 C 6.921801 2.342384 3.607842 4.795047 4.651189 31 C 5.597972 1.354939 4.065015 3.684368 3.641860 32 H 8.062111 6.895805 6.635546 4.773209 3.124955 33 H 6.769487 3.354098 4.881686 4.251007 2.133452 34 H 4.132099 4.782639 5.735361 0.973936 3.229791 35 H 2.847942 2.274848 6.229765 3.357118 4.116238 36 H 2.454289 7.226765 10.619327 6.050424 6.861464 37 H 4.432644 8.681731 11.345392 6.559108 7.245984 38 H 6.777960 10.755527 12.654082 7.956324 8.736157 39 H 7.115131 9.726082 9.761246 5.784441 7.439841 40 H 4.914729 7.361783 7.994579 3.630833 5.625132 41 H 6.572032 4.511426 2.587423 2.246511 3.717542 42 H 8.876311 4.501173 2.595683 5.986471 6.034116 43 H 7.360502 2.554936 4.506250 5.764469 5.385085 44 H 4.132303 2.332594 6.142909 3.360197 2.075684 45 H 3.539572 3.866621 6.737624 2.711240 2.044944 46 H 4.209311 4.652970 5.517734 2.613267 5.167266 47 H 3.468124 4.386200 6.609947 3.937052 5.954500 48 H 4.613169 3.476663 4.914435 3.345849 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466571 6.425994 0.000000 9 N 9.122443 11.216737 7.624809 0.000000 10 C 1.319994 1.359449 5.752017 9.906275 0.000000 11 C 2.203585 1.321106 5.646426 11.277660 2.087858 12 C 2.437079 3.601743 3.345066 9.963272 3.473963 13 C 3.301853 4.374621 2.956536 9.969846 4.273121 14 C 4.629277 5.867744 2.474656 10.037611 5.725502 15 C 5.747682 6.877246 3.182624 10.375693 6.759859 16 C 4.751813 6.433664 1.302750 8.885383 6.010696 17 C 6.075023 8.066753 2.305095 7.760349 7.393221 18 C 5.272166 7.377972 1.379616 6.862356 6.578434 19 C 8.199362 10.350218 6.482548 1.159762 9.068543 20 C 5.636107 7.864040 2.463308 5.387723 6.864994 21 C 6.520135 8.772457 3.726309 4.831175 7.711139 22 C 7.227963 9.483244 4.871053 3.508570 8.312313 23 C 7.153540 9.366631 5.079816 2.595338 8.142510 24 C 6.354807 8.518366 4.247547 3.509687 7.341220 25 C 5.545114 7.728039 2.868409 4.832472 6.662070 26 C 3.999012 4.278330 4.421830 11.311993 4.595057 27 C 4.340758 4.331481 5.189453 11.487501 4.671025 28 C 5.404007 4.863849 6.540562 12.802530 5.484700 29 C 6.097647 5.325488 7.210186 13.886451 6.163705 30 C 5.860281 5.278448 6.682707 13.750836 6.106099 31 C 4.879378 4.773911 5.351758 12.528738 5.370726 32 H 2.099124 2.151191 6.384663 9.622849 1.080776 33 H 3.231720 2.148382 6.122075 12.215322 3.147493 34 H 3.256787 5.001863 1.932130 8.131708 4.376325 35 H 5.106192 6.103857 3.316633 10.931530 6.142475 36 H 6.946103 8.964551 3.347759 7.718088 8.253475 37 H 6.884666 9.092741 4.065610 5.634829 8.101587 38 H 8.046101 10.285646 5.828036 3.490540 9.100537 39 H 6.617201 8.665943 4.887764 3.492547 7.480733 40 H 5.158258 7.225181 2.525033 5.646186 6.245478 41 H 4.131950 4.405862 4.940070 10.687245 4.474750 42 H 7.034078 6.032822 8.284962 14.889226 6.972156 43 H 6.658985 5.957899 7.441043 14.659833 6.880174 44 H 3.261386 3.970518 4.038054 10.876985 4.124666 45 H 2.518846 4.195171 2.735968 9.114985 3.753249 46 H 5.642860 6.904700 3.002750 9.652385 6.638966 47 H 6.654777 7.874667 3.486444 10.575419 7.730542 48 H 6.076254 6.861467 4.185240 11.332417 6.939991 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344158 1.553578 0.000000 14 C 4.760909 2.549590 1.563920 0.000000 15 C 5.838118 3.921387 2.560060 1.535503 0.000000 16 C 5.441904 2.967682 2.521310 1.506431 2.487559 17 C 7.219140 4.774109 4.810554 3.917156 4.684465 18 C 6.664692 4.354520 4.256958 3.669093 4.360118 19 C 10.323516 8.892467 8.891098 8.910289 9.277639 20 C 7.367052 5.318060 5.262220 4.931701 5.495498 21 C 8.335952 6.337923 6.492815 6.137821 6.787494 22 C 9.206021 7.409785 7.555136 7.334368 7.902832 23 C 9.208699 7.603684 7.589385 7.528757 7.942955 24 C 8.340851 6.779714 6.571258 6.589629 6.879450 25 C 7.377203 5.594205 5.323424 5.230145 5.568386 26 C 3.218074 2.512300 1.526222 2.538055 3.003947 27 C 3.601090 3.567185 2.532944 3.629284 3.682719 28 C 4.234358 4.702021 3.806368 4.779161 4.685939 29 C 4.540688 5.063735 4.350785 5.133806 5.127422 30 C 4.237400 4.383104 3.849035 4.427693 4.660369 31 C 3.580512 3.107859 2.563038 3.125065 3.626188 32 H 3.131378 4.460440 5.201336 6.634710 7.614305 33 H 1.080494 2.855927 3.535374 4.813787 5.836625 34 H 4.362887 2.652026 1.924589 2.492021 3.080493 35 H 4.876479 2.751058 2.166610 1.092191 2.154726 36 H 8.143430 5.732175 5.869581 4.953864 5.684407 37 H 8.574779 6.486735 6.781556 6.303526 7.067460 38 H 10.034069 8.262200 8.511590 8.263923 8.883432 39 H 8.593702 7.243159 6.916188 7.065036 7.216607 40 H 6.843954 5.128303 4.620157 4.608399 4.789505 41 H 3.903806 3.806619 2.724857 3.871189 3.833389 42 H 5.364269 6.108267 5.433629 6.185563 6.095491 43 H 4.894537 5.066187 4.698288 5.102185 5.373540 44 H 2.736694 1.090445 2.190114 2.809524 4.228165 45 H 3.309675 1.090355 2.180550 2.760734 4.197427 46 H 6.018626 4.219294 2.780684 2.169155 1.091988 47 H 6.795574 4.715974 3.511020 2.171882 1.092396 48 H 5.800419 4.242641 2.824540 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613937 5.702598 0.000000 20 C 3.596534 2.537557 1.474720 4.227962 0.000000 21 C 4.717024 3.034928 2.503583 3.719741 1.400147 22 C 5.972977 4.411732 3.775514 2.453607 2.420844 23 C 6.316620 5.202921 4.267030 1.435576 2.792386 24 C 5.538279 4.939191 3.764729 2.454093 2.420861 25 C 4.155599 3.756527 2.486782 3.720524 1.399737 26 C 3.866613 6.243154 5.749481 10.262294 6.751175 27 C 4.882596 7.241861 6.556924 10.503520 7.366944 28 C 6.138317 8.535580 7.910947 11.839802 8.748545 29 C 6.585641 8.991100 8.552280 12.884216 9.541139 30 C 5.873822 8.213026 7.955470 12.697194 9.080803 31 C 4.527282 6.847129 6.598108 11.453786 7.747851 32 H 6.805691 8.010148 7.107143 8.880335 7.184556 33 H 5.698505 7.610822 7.192409 11.230185 8.046864 34 H 2.457977 4.200491 3.180653 7.074663 3.776411 35 H 2.119983 4.266777 4.328942 9.790786 5.699081 36 H 3.489964 1.079758 2.208547 6.611132 2.939758 37 H 4.822926 2.753661 2.729099 4.584931 2.160948 38 H 6.859837 5.077511 4.648855 2.674882 3.403759 39 H 6.179773 5.875612 4.633394 2.675718 3.403880 40 H 3.777952 4.022718 2.686193 4.594122 2.150692 41 H 4.904750 7.145180 6.286105 9.746350 6.909139 42 H 7.650916 10.058954 9.630193 13.903101 10.613135 43 H 6.517107 8.771338 8.654343 13.588211 9.854710 44 H 3.357947 5.096850 4.952256 9.789662 6.060345 45 H 2.577493 3.928636 3.507304 8.031152 4.422350 46 H 2.771908 4.807076 4.203459 8.591406 5.103822 47 H 2.697665 4.501526 4.416752 9.467708 5.611384 48 H 3.440311 5.716761 5.412934 10.250581 6.539010 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788820 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007193 9.044295 9.000903 7.907730 6.705052 27 C 8.681511 9.584457 9.342091 8.136506 7.060650 28 C 10.064719 10.967876 10.702914 9.477288 8.425717 29 C 10.819720 11.822552 11.684565 10.514495 9.381470 30 C 10.294137 11.397399 11.421924 10.345950 9.123463 31 C 8.937394 10.064989 10.149489 9.124009 7.869228 32 H 7.941117 8.373904 8.098965 7.351331 6.863937 33 H 9.044998 10.002317 10.063031 9.176791 8.130009 34 H 5.095203 5.981319 5.821126 4.711838 3.530266 35 H 6.793329 8.061544 8.386169 7.534951 6.162568 36 H 2.942464 4.261708 5.272135 5.280892 4.280835 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872794 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390965 2.142656 1.083569 41 H 8.242438 9.030471 8.656143 7.397823 6.423775 42 H 11.897785 12.889507 12.723590 11.533918 10.422766 43 H 11.020931 12.176359 12.284329 11.254782 9.999586 44 H 6.997687 8.150153 8.470803 7.718512 6.494184 45 H 5.340771 6.428859 6.725151 6.024483 4.851118 46 H 6.462582 7.449573 7.319947 6.160018 4.928620 47 H 6.816825 7.974067 8.116772 7.143974 5.827809 48 H 7.844569 8.946702 8.938792 7.825289 6.543162 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428797 1.385003 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566385 5.501253 6.282226 7.050825 7.102801 33 H 3.044387 3.530853 3.905789 3.892704 3.446140 34 H 3.196981 3.608848 4.993293 5.876873 5.635210 35 H 2.757771 4.039478 4.998046 5.054799 4.098660 36 H 7.296725 8.316995 9.605642 10.030707 9.208102 37 H 8.305056 9.120000 10.488701 11.129220 10.479330 38 H 10.015574 10.600508 11.984758 12.809252 12.338378 39 H 8.135353 8.179828 9.467753 10.597856 10.570856 40 H 5.900571 6.141433 7.484869 8.489635 8.322675 41 H 2.145859 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750576 3.990141 4.925311 4.984213 4.056042 45 H 3.461280 4.469457 5.690260 6.121089 5.430063 46 H 3.332371 3.678587 4.771552 5.477322 5.249567 47 H 4.010726 4.743398 5.667699 5.991347 5.427273 48 H 2.669073 3.205858 3.957406 4.272391 3.877654 31 32 33 34 35 31 C 0.000000 32 H 6.408505 0.000000 33 H 2.985795 4.162234 0.000000 34 H 4.435170 5.012064 4.928357 0.000000 35 H 2.823038 7.125890 4.723106 3.494268 0.000000 36 H 7.844619 8.823114 8.540512 5.240488 5.211906 37 H 9.100578 8.398568 9.217986 5.625554 6.805908 38 H 10.991409 9.119722 10.834850 7.001986 8.928489 39 H 9.425204 7.400039 9.455521 4.997904 8.072672 40 H 7.126329 6.512483 7.556211 2.755460 5.623741 41 H 3.366938 5.160065 4.110496 3.168630 4.522087 42 H 3.386794 7.810539 4.654793 6.930186 6.062215 43 H 2.135496 7.895860 3.966493 6.556836 4.571285 44 H 2.819345 5.160286 2.701159 3.632106 2.565129 45 H 4.112963 4.601913 3.798857 2.537831 3.069296 46 H 4.259634 7.385768 6.174242 2.651937 3.061315 47 H 4.434031 8.584137 6.758974 3.894319 2.513376 48 H 3.078351 7.834967 5.639167 3.746414 2.474092 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726982 2.457850 0.000000 39 H 6.291327 4.956957 4.302717 0.000000 40 H 4.746933 4.297682 4.956361 2.472530 0.000000 41 H 8.220913 8.792475 10.068827 7.338626 5.459842 42 H 11.094661 12.212303 13.880686 11.576588 9.511262 43 H 9.717278 11.122339 13.085517 11.532160 9.240417 44 H 5.987073 7.000673 8.946513 8.243223 6.076089 45 H 4.834296 5.445708 7.241010 6.599368 4.560320 46 H 5.818011 6.900157 8.476705 6.381226 4.040986 47 H 5.393556 7.007568 8.908185 7.554935 5.156762 48 H 6.714599 8.126160 9.937353 8.086508 5.700608 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472768 5.981080 4.535978 0.000000 45 H 4.538766 7.176217 6.086203 1.772237 0.000000 46 H 3.518033 6.437434 6.084157 4.762071 4.409465 47 H 4.912102 6.911077 6.007953 4.909361 4.851878 48 H 3.563549 5.173851 4.576174 4.425115 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320467 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5057434206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4632889731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000017 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3664 3476. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 0.000001662 0.000001097 2 9 0.000000368 0.000001659 0.000001156 3 9 -0.000001235 -0.000000160 -0.000000577 4 8 -0.000000339 -0.000000295 -0.000000301 5 7 0.000001611 -0.000000272 0.000000388 6 7 0.000001710 -0.000001050 -0.000000501 7 7 0.000001894 -0.000000950 -0.000000145 8 7 -0.000000049 0.000000141 0.000000124 9 7 -0.000000236 -0.000002976 -0.000001977 10 6 0.000001531 -0.000001797 -0.000000099 11 6 0.000001320 -0.000000311 0.000000103 12 6 0.000000733 0.000000178 0.000000403 13 6 -0.000000182 0.000000628 0.000000148 14 6 -0.000000522 0.000001187 0.000000393 15 6 -0.000001457 0.000001220 0.000000458 16 6 -0.000000386 0.000000751 0.000000405 17 6 0.000000143 0.000001127 0.000000645 18 6 -0.000000059 0.000000172 0.000000039 19 6 0.000000312 -0.000002613 -0.000001336 20 6 -0.000000079 -0.000000391 -0.000000453 21 6 0.000000300 -0.000000605 -0.000000263 22 6 0.000000059 -0.000001208 -0.000000536 23 6 -0.000000117 -0.000001816 -0.000001059 24 6 -0.000000427 -0.000001646 -0.000001373 25 6 -0.000000629 -0.000000769 -0.000000833 26 6 -0.000000132 0.000000617 0.000000259 27 6 -0.000000818 0.000000154 -0.000000119 28 6 -0.000001007 0.000000526 -0.000000182 29 6 -0.000000543 0.000000778 0.000000458 30 6 -0.000000266 0.000001384 0.000000762 31 6 -0.000000060 0.000001266 0.000000805 32 1 0.000001896 -0.000002084 -0.000000686 33 1 0.000001559 0.000000181 0.000000647 34 1 -0.000000387 -0.000000348 -0.000000137 35 1 -0.000000058 0.000001532 0.000001019 36 1 0.000000251 0.000001040 0.000000863 37 1 0.000000778 -0.000000174 0.000000173 38 1 0.000000740 -0.000001326 -0.000000596 39 1 -0.000000881 -0.000002095 -0.000001542 40 1 -0.000000850 -0.000000920 -0.000000823 41 1 -0.000000929 -0.000000305 -0.000000466 42 1 -0.000000803 0.000001068 0.000000352 43 1 -0.000000078 0.000001925 0.000001155 44 1 0.000001119 0.000000791 0.000000890 45 1 0.000001068 0.000000133 0.000000434 46 1 -0.000001739 0.000000786 -0.000000094 47 1 -0.000001703 0.000001737 0.000000500 48 1 -0.000001607 0.000001467 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002976 RMS 0.000000983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000094 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= 5.91D-11 DEPred=-4.57D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00092 0.00217 0.00386 0.00414 0.00643 Eigenvalues --- 0.00798 0.00917 0.01023 0.01182 0.01551 Eigenvalues --- 0.01648 0.01722 0.01826 0.01901 0.01919 Eigenvalues --- 0.02005 0.02029 0.02062 0.02133 0.02163 Eigenvalues --- 0.02186 0.02259 0.02313 0.02329 0.02362 Eigenvalues --- 0.02437 0.02491 0.02608 0.02827 0.02984 Eigenvalues --- 0.03144 0.03556 0.03976 0.04179 0.04549 Eigenvalues --- 0.04647 0.04909 0.05083 0.05377 0.05460 Eigenvalues --- 0.05542 0.05734 0.06136 0.06608 0.07364 Eigenvalues --- 0.07825 0.08605 0.08803 0.09066 0.10866 Eigenvalues --- 0.11567 0.12175 0.12857 0.13301 0.13460 Eigenvalues --- 0.13615 0.13948 0.14123 0.15023 0.15398 Eigenvalues --- 0.15615 0.15676 0.15857 0.15905 0.16402 Eigenvalues --- 0.16969 0.17307 0.18301 0.19042 0.19702 Eigenvalues --- 0.20116 0.20261 0.21167 0.21705 0.21767 Eigenvalues --- 0.22101 0.22339 0.22507 0.23022 0.23694 Eigenvalues --- 0.24511 0.24766 0.25759 0.26374 0.27066 Eigenvalues --- 0.27776 0.28588 0.28740 0.29946 0.30268 Eigenvalues --- 0.31240 0.31998 0.33305 0.34087 0.34219 Eigenvalues --- 0.34404 0.34588 0.34682 0.34801 0.35070 Eigenvalues --- 0.35399 0.35507 0.35530 0.35636 0.35812 Eigenvalues --- 0.35882 0.36096 0.36540 0.36608 0.36772 Eigenvalues --- 0.36955 0.37564 0.37969 0.39379 0.39609 Eigenvalues --- 0.40868 0.41733 0.42427 0.43778 0.45053 Eigenvalues --- 0.45243 0.45487 0.45915 0.45992 0.46896 Eigenvalues --- 0.47780 0.48108 0.48879 0.49392 0.50482 Eigenvalues --- 0.51334 0.52115 0.53406 0.55697 0.59336 Eigenvalues --- 0.61328 0.64865 1.29119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-6.62836041D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43870 0.35930 0.02132 0.06748 0.11320 Iteration 1 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00001 0.00001 3.27612 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24695 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73485 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60709 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 -0.00001 2.90168 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78681 R32 2.71285 0.00000 0.00000 -0.00001 -0.00001 2.71284 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00001 0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 -0.00001 -0.00001 2.64484 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 -0.00001 -0.00001 2.61943 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00001 0.00001 2.63372 R44 2.63588 0.00000 0.00000 -0.00001 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 -0.00001 -0.00001 1.56314 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00929 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89739 0.00000 0.00000 0.00001 0.00001 1.89739 A21 1.91400 0.00000 0.00000 -0.00001 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0.00002 0.00002 3.07059 D32 -1.09641 0.00000 0.00000 0.00003 0.00003 -1.09638 D33 3.07301 0.00000 0.00000 0.00002 0.00002 3.07304 D34 -1.08763 0.00000 0.00000 0.00002 0.00002 -1.08761 D35 1.02858 0.00000 0.00000 0.00002 0.00002 1.02860 D36 -1.11494 0.00000 0.00000 0.00003 0.00003 -1.11491 D37 1.00761 0.00000 0.00000 0.00003 0.00003 1.00763 D38 3.12381 0.00000 0.00000 0.00003 0.00003 3.12384 D39 -1.04022 0.00000 0.00000 0.00001 0.00002 -1.04020 D40 1.09155 0.00000 0.00000 0.00002 0.00002 1.09157 D41 -3.12861 0.00000 0.00000 0.00002 0.00002 -3.12858 D42 3.12968 0.00000 0.00000 0.00002 0.00002 3.12970 D43 -1.02174 0.00000 0.00000 0.00002 0.00003 -1.02171 D44 1.04129 0.00000 0.00000 0.00003 0.00003 1.04132 D45 1.02523 0.00000 0.00000 0.00001 0.00002 1.02524 D46 -3.12620 0.00000 0.00000 0.00002 0.00002 -3.12618 D47 -1.06316 0.00000 0.00000 0.00002 0.00002 -1.06314 D48 -0.02972 0.00000 0.00000 0.00000 0.00000 -0.02972 D49 -3.13886 0.00000 0.00000 0.00003 0.00002 -3.13884 D50 2.04277 0.00000 0.00000 0.00000 0.00000 2.04276 D51 -1.06638 0.00000 0.00000 0.00002 0.00002 -1.06636 D52 -2.13159 0.00000 0.00000 0.00000 0.00000 -2.13159 D53 1.04245 0.00000 0.00000 0.00003 0.00002 1.04247 D54 1.00615 0.00000 0.00000 0.00000 -0.00001 1.00615 D55 3.10289 0.00000 0.00000 -0.00001 -0.00001 3.10288 D56 -1.08932 0.00000 0.00000 -0.00001 -0.00001 -1.08933 D57 -1.13240 0.00000 0.00000 0.00000 0.00000 -1.13240 D58 0.96434 0.00000 0.00000 -0.00001 -0.00001 0.96433 D59 3.05531 0.00000 0.00000 -0.00001 -0.00001 3.05530 D60 3.08409 0.00000 0.00000 -0.00001 -0.00001 3.08408 D61 -1.10236 0.00000 0.00000 -0.00001 -0.00001 -1.10237 D62 0.98861 0.00000 0.00000 -0.00001 -0.00001 0.98860 D63 2.36904 0.00000 -0.00001 0.00000 0.00000 2.36904 D64 -0.78772 0.00000 0.00000 -0.00001 -0.00001 -0.78773 D65 -1.76547 0.00000 -0.00001 0.00000 -0.00001 -1.76548 D66 1.36095 0.00000 0.00000 -0.00001 -0.00001 1.36094 D67 0.30904 0.00000 -0.00001 0.00000 -0.00001 0.30903 D68 -2.84773 0.00000 0.00000 -0.00001 -0.00001 -2.84774 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D71 3.10412 0.00000 0.00000 0.00002 0.00002 3.10414 D72 -0.02656 0.00000 0.00000 0.00003 0.00003 -0.02653 D73 2.83220 0.00000 0.00000 0.00002 0.00003 2.83223 D74 -0.30739 0.00000 0.00000 0.00001 0.00001 -0.30737 D75 -0.32081 0.00000 0.00000 0.00002 0.00002 -0.32078 D76 2.82279 0.00000 0.00000 0.00000 0.00001 2.82280 D77 3.13209 0.00000 0.00000 -0.00002 -0.00002 3.13206 D78 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02836 D79 -0.01150 0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11125 0.00000 0.00000 0.00001 0.00001 3.11126 D81 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D82 -0.00035 0.00000 0.00000 0.00002 0.00002 -0.00033 D83 0.00784 0.00000 0.00000 -0.00001 -0.00001 0.00783 D84 -3.13998 0.00000 0.00000 0.00001 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13913 0.00000 0.00000 0.00002 0.00002 3.13915 D87 -3.11572 0.00000 0.00000 -0.00001 -0.00001 -3.11573 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00002 0.00002 3.13839 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00651 D92 -3.13119 0.00000 0.00000 -0.00001 -0.00001 -3.13120 D93 3.14121 0.00000 0.00000 -0.00003 -0.00003 3.14118 D94 0.00260 0.00000 0.00000 -0.00003 -0.00002 0.00258 D95 -0.00430 0.00000 0.00000 -0.00001 -0.00001 -0.00431 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 D98 -3.13537 0.00000 0.00000 0.00000 0.00001 -3.13537 D99 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00322 D101 -3.10929 0.00000 0.00000 0.00001 0.00001 -3.10928 D102 0.02669 0.00000 0.00000 0.00002 0.00002 0.02671 D103 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00158 D104 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D105 -0.02269 0.00000 0.00000 -0.00003 -0.00003 -0.02273 D106 3.10818 0.00000 0.00000 -0.00002 -0.00002 3.10817 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13944 0.00000 0.00000 0.00002 0.00002 3.13946 D110 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D111 0.00350 0.00000 0.00000 0.00001 0.00001 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14059 D114 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00093 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00001 0.00001 3.14119 D119 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13189 0.00000 0.00000 0.00002 0.00002 3.13190 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.431143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992581 7.929249 6.676427 2 9 0 -2.010206 10.812057 2.836364 3 9 0 2.406597 9.473004 -0.004686 4 8 0 1.072773 8.393391 4.466296 5 7 0 1.119680 11.166043 5.085610 6 7 0 2.149050 10.902392 5.921987 7 7 0 2.709385 12.540085 4.466571 8 7 0 -0.511091 7.358972 6.486025 9 7 0 3.787700 4.282241 11.980732 10 6 0 3.073337 11.750887 5.511948 11 6 0 1.474175 12.137639 4.226547 12 6 0 -0.104085 10.395657 5.143568 13 6 0 -0.064835 9.168857 4.191187 14 6 0 -1.365197 8.318824 4.371052 15 6 0 -1.373232 7.103118 3.433099 16 6 0 -1.498675 7.859546 5.799546 17 6 0 -2.208919 7.238183 8.040446 18 6 0 -0.890676 7.009099 7.765415 19 6 0 2.996769 4.745306 11.270065 20 6 0 0.109859 6.431312 8.681869 21 6 0 -0.108049 6.401654 10.064635 22 6 0 0.832806 5.846574 10.917020 23 6 0 2.017073 5.317956 10.390782 24 6 0 2.250659 5.350243 9.011762 25 6 0 1.300427 5.904129 8.168160 26 6 0 0.060046 9.652950 2.749174 27 6 0 1.185038 9.327078 1.993782 28 6 0 1.309001 9.802161 0.698349 29 6 0 0.347649 10.602865 0.104281 30 6 0 -0.780341 10.934268 0.846576 31 6 0 -0.902594 10.458354 2.140699 32 1 0 4.042213 11.806794 5.987585 33 1 0 0.810064 12.515961 3.462806 34 1 0 0.910114 7.951518 5.318843 35 1 0 -2.220229 8.955982 4.134750 36 1 0 -2.757170 7.025098 8.945924 37 1 0 -1.010840 6.829971 10.485972 38 1 0 0.658598 5.829013 11.986665 39 1 0 3.169323 4.941183 8.607109 40 1 0 1.475280 5.925674 7.099008 41 1 0 1.959300 8.707826 2.426184 42 1 0 0.479455 10.957154 -0.910779 43 1 0 -1.564409 11.557536 0.433612 44 1 0 -0.944004 11.046195 4.897785 45 1 0 -0.211405 10.060658 6.175620 46 1 0 -0.493050 6.482649 3.614041 47 1 0 -2.269000 6.500607 3.600164 48 1 0 -1.365148 7.425096 2.389384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901196 0.000000 3 F 8.727633 5.419667 0.000000 4 O 4.650506 4.243982 4.788980 0.000000 5 N 5.469755 3.870478 5.516670 2.841363 0.000000 6 N 5.987080 5.179637 6.102044 3.093945 1.352273 7 N 7.658701 5.283767 5.430544 4.457979 2.190517 8 N 2.553285 5.243203 7.423704 2.767301 4.371998 9 N 9.349253 12.644116 13.133991 8.985496 10.101869 10 C 7.263352 5.820872 6.005543 4.045790 2.083406 11 C 6.607901 3.978779 5.086553 3.773326 1.344490 12 C 4.095880 3.021568 5.801666 2.419247 1.447223 13 C 4.035436 2.884462 4.879122 1.403989 2.488337 14 C 2.848666 2.997918 5.891150 2.440969 3.846019 15 C 3.718058 3.810257 5.632214 2.952159 5.045073 16 C 1.733647 4.214194 7.179381 2.945317 4.277664 17 C 1.718210 6.316212 9.540522 4.987841 5.936220 18 C 2.539799 6.325455 8.793027 4.081125 5.338827 19 C 8.192150 11.532674 12.240075 7.956227 9.110258 20 C 3.986320 7.606282 9.485944 4.748475 6.030795 21 C 4.704681 8.678580 10.823487 6.058280 6.999815 22 C 6.078960 9.901300 11.615140 6.939431 7.898379 23 C 6.761059 10.172185 11.201871 6.741627 7.946715 24 C 6.292586 9.280190 9.915534 5.595483 7.107553 25 C 4.975570 7.967189 8.986428 4.466772 6.101026 26 C 5.264313 2.374253 3.622489 2.358095 2.978458 27 C 6.429120 3.622802 2.346780 2.645317 3.597981 28 C 7.599265 4.075308 1.344366 4.029623 4.598269 29 C 7.842096 3.614903 2.351112 4.943153 5.072164 30 C 6.921799 2.342383 3.607841 4.795045 4.651151 31 C 5.597967 1.354939 4.065014 3.684365 3.641829 32 H 8.062145 6.895757 6.635445 4.773176 3.124951 33 H 6.769445 3.354048 4.881803 4.251069 2.133456 34 H 4.132137 4.782641 5.735359 0.973933 3.229781 35 H 2.847952 2.274847 6.229748 3.357126 4.116248 36 H 2.454287 7.226737 10.619329 6.050434 6.861444 37 H 4.432646 8.681719 11.345414 6.559133 7.246002 38 H 6.777959 10.755521 12.654117 7.956351 8.736191 39 H 7.115134 9.726057 9.761258 5.784427 7.439816 40 H 4.914740 7.361759 7.994584 3.630815 5.625095 41 H 6.572052 4.511432 2.587413 2.246521 3.717571 42 H 8.876313 4.501172 2.595686 5.986472 6.034087 43 H 7.360494 2.554935 4.506248 5.764467 5.385043 44 H 4.132262 2.332608 6.142937 3.360199 2.075676 45 H 3.539583 3.866641 6.737615 2.711214 2.044942 46 H 4.209337 4.652990 5.517731 2.613250 5.167261 47 H 3.468138 4.386225 6.609940 3.937037 5.954493 48 H 4.613182 3.476694 4.914423 3.345836 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.466578 6.426010 0.000000 9 N 9.122498 11.216835 7.624806 0.000000 10 C 1.319993 1.359451 5.752032 9.906370 0.000000 11 C 2.203590 1.321106 5.646431 11.277724 2.087858 12 C 2.437075 3.601737 3.345042 9.963265 3.473954 13 C 3.301833 4.374622 2.956537 9.969857 4.273103 14 C 4.629272 5.867742 2.474657 10.037609 5.725494 15 C 5.747653 6.877241 3.182626 10.375673 6.759833 16 C 4.751822 6.433665 1.302748 8.885377 6.010702 17 C 6.075047 8.066751 2.305089 7.760341 7.393242 18 C 5.272182 7.377983 1.379614 6.862350 6.578455 19 C 8.199407 10.350300 6.482543 1.159762 9.068624 20 C 5.636116 7.864057 2.463303 5.387719 6.865018 21 C 6.520175 8.772491 3.726304 4.831169 7.711192 22 C 7.228011 9.483298 4.871049 3.508564 8.312382 23 C 7.153564 9.366682 5.079811 2.595335 8.142562 24 C 6.354793 8.518394 4.247541 3.509687 7.341236 25 C 5.545096 7.728055 2.868404 4.832469 6.662075 26 C 3.998974 4.278318 4.421832 11.312011 4.595017 27 C 4.340706 4.331482 5.189465 11.487532 4.670976 28 C 5.403942 4.863826 6.540574 12.802564 5.484628 29 C 6.097579 5.325429 7.210197 13.886480 6.163618 30 C 5.860217 5.278371 6.682711 13.750850 6.106013 31 C 4.879328 4.773854 5.351757 12.528746 5.370660 32 H 2.099121 2.151193 6.384680 9.622966 1.080776 33 H 3.231727 2.148383 6.122078 12.215381 3.147495 34 H 3.256747 5.001869 1.932162 8.131719 4.376303 35 H 5.106205 6.103851 3.316639 10.931537 6.142476 36 H 6.946121 8.964537 3.347752 7.718073 8.253489 37 H 6.884728 9.092782 4.065608 5.634822 8.101657 38 H 8.046175 10.285720 5.828034 3.490533 9.100633 39 H 6.617164 8.665963 4.887754 3.492553 7.480729 40 H 5.158204 7.225177 2.525026 5.646183 6.245451 41 H 4.131920 4.405907 4.940096 10.687293 4.474733 42 H 7.034007 6.032757 8.284975 14.889258 6.972063 43 H 6.658923 5.957808 7.441044 14.659842 6.880084 44 H 3.261388 3.970505 4.038011 10.876959 4.124659 45 H 2.518848 4.195167 2.735922 9.114947 3.753247 46 H 5.642822 6.904704 3.002759 9.652364 6.638938 47 H 6.654753 7.874661 3.486435 10.575380 7.730519 48 H 6.076221 6.861461 4.185243 11.332402 6.939958 11 12 13 14 15 11 C 0.000000 12 C 2.523159 0.000000 13 C 3.344169 1.553579 0.000000 14 C 4.760909 2.549592 1.563921 0.000000 15 C 5.838123 3.921384 2.560054 1.535501 0.000000 16 C 5.441897 2.967667 2.521312 1.506436 2.487567 17 C 7.219119 4.774084 4.810550 3.917155 4.684470 18 C 6.664685 4.354490 4.256956 3.669094 4.360122 19 C 10.323566 8.892453 8.891104 8.910284 9.277619 20 C 7.367049 5.318024 5.262214 4.931697 5.495495 21 C 8.335960 6.337900 6.492817 6.137821 6.787489 22 C 9.206046 7.409769 7.555141 7.334367 7.902821 23 C 9.208724 7.603658 7.589385 7.528752 7.942941 24 C 8.340860 6.779672 6.571246 6.589620 6.879436 25 C 7.377204 5.594161 5.323411 5.230137 5.568377 26 C 3.218085 2.512305 1.526219 2.538050 3.003945 27 C 3.601124 3.567191 2.532944 3.629282 3.682713 28 C 4.234373 4.702023 3.806365 4.779160 4.685944 29 C 4.540668 5.063735 4.350784 5.133812 5.127445 30 C 4.237351 4.383099 3.849032 4.427700 4.660400 31 C 3.580473 3.107856 2.563034 3.125069 3.626211 32 H 3.131379 4.460432 5.201308 6.634696 7.614263 33 H 1.080496 2.855926 3.535405 4.813795 5.836654 34 H 4.362898 2.652006 1.924590 2.492040 3.080500 35 H 4.876472 2.751080 2.166616 1.092194 2.154721 36 H 8.143394 5.732141 5.869573 4.953864 5.684418 37 H 8.574791 6.486726 6.781566 6.303531 7.067457 38 H 10.034109 8.262197 8.511603 8.263925 8.883420 39 H 8.593708 7.243107 6.916168 7.065020 7.216588 40 H 6.843942 5.128244 4.620132 4.608386 4.789497 41 H 3.903879 3.806639 2.724868 3.871190 3.833371 42 H 5.364246 6.108266 5.433628 6.185569 6.095517 43 H 4.894473 5.066181 4.698285 5.102193 5.373576 44 H 2.736676 1.090446 2.190117 2.809519 4.228167 45 H 3.309670 1.090355 2.180543 2.760740 4.197416 46 H 6.018641 4.219286 2.780679 2.169158 1.091990 47 H 6.795575 4.715969 3.511012 2.171875 1.092397 48 H 5.800429 4.242645 2.824537 2.173881 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431495 0.000000 18 C 2.226559 1.365975 0.000000 19 C 7.735249 6.613930 5.702592 0.000000 20 C 3.596529 2.537558 1.474719 4.227957 0.000000 21 C 4.717019 3.034926 2.503578 3.719737 1.400145 22 C 5.972972 4.411728 3.775509 2.453603 2.420841 23 C 6.316614 5.202919 4.267027 1.435573 2.792384 24 C 5.538271 4.939192 3.764727 2.454090 2.420860 25 C 4.155594 3.756531 2.486784 3.720519 1.399739 26 C 3.866611 6.243146 5.749478 10.262304 6.751171 27 C 4.882603 7.241863 6.556933 10.503543 7.366952 28 C 6.138324 8.535581 7.910955 11.839827 8.748552 29 C 6.585649 8.991098 8.552286 12.884237 9.541144 30 C 5.873826 8.213016 7.955467 12.697201 9.080797 31 C 4.527281 6.847116 6.598101 11.453788 7.747840 32 H 6.805701 8.010187 7.107176 8.880436 7.184592 33 H 5.698494 7.610781 7.192391 11.230229 8.046854 34 H 2.458007 4.200516 3.180678 7.074671 3.776424 35 H 2.119990 4.266781 4.328949 9.790791 5.699084 36 H 3.489957 1.079756 2.208542 6.611119 2.939756 37 H 4.822924 2.753658 2.729095 4.584928 2.160945 38 H 6.859834 5.077505 4.648849 2.674880 3.403756 39 H 6.179762 5.875611 4.633392 2.675720 3.403879 40 H 3.777945 4.022724 2.686197 4.594117 2.150696 41 H 4.904767 7.145197 6.286129 9.746390 6.909163 42 H 7.650925 10.058953 9.630200 13.903125 10.613140 43 H 6.517109 8.771324 8.654336 13.588213 9.854699 44 H 3.357911 5.096792 4.952201 9.789629 6.060286 45 H 2.577477 3.928613 3.507260 8.031109 4.422289 46 H 2.771924 4.807088 4.203470 8.591385 5.103824 47 H 2.697665 4.501525 4.416747 9.467670 5.611372 48 H 3.440318 5.716764 5.412937 10.250565 6.539008 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407679 1.399590 0.000000 24 C 2.788819 2.426244 1.399035 0.000000 25 C 2.414115 2.788945 2.407744 1.386144 0.000000 26 C 8.007194 9.044300 9.000906 7.907723 6.705044 27 C 8.681523 9.584475 9.342106 8.136511 7.060654 28 C 10.064730 10.967893 10.702930 9.477296 8.425723 29 C 10.819727 11.822564 11.684578 10.514500 9.381474 30 C 10.294133 11.397399 11.421924 10.345944 9.123457 31 C 8.937386 10.064985 10.149483 9.123996 7.869215 32 H 7.941193 8.373998 8.099034 7.351351 6.863945 33 H 9.044989 10.002327 10.063051 9.176805 8.130014 34 H 5.095221 5.981334 5.821132 4.711831 3.530262 35 H 6.793337 8.061553 8.386173 7.534948 6.162566 36 H 2.942454 4.261698 5.272129 5.280893 4.280839 37 H 1.084441 2.133519 3.385780 3.873018 3.401675 38 H 2.147059 1.083880 2.157192 3.407921 3.872798 39 H 3.872793 3.408040 2.156648 1.083983 2.147723 40 H 3.395354 3.872499 3.390964 2.142653 1.083570 41 H 8.242468 9.030506 8.656175 7.397843 6.423792 42 H 11.897792 12.889520 12.723605 11.533926 10.422773 43 H 11.020921 12.176353 12.284324 11.254772 9.999576 44 H 6.997637 8.150110 8.470756 7.718455 6.494125 45 H 5.340733 6.428822 6.725097 6.024406 4.851039 46 H 6.462581 7.449563 7.319935 6.160007 4.928615 47 H 6.816808 7.974041 8.116746 7.143952 5.827794 48 H 7.844566 8.946693 8.938782 7.825278 6.543155 26 27 28 29 30 26 C 0.000000 27 C 1.393706 0.000000 28 C 2.405833 1.385358 0.000000 29 C 2.824980 2.428800 1.385006 0.000000 30 C 2.442929 2.786011 2.380964 1.390393 0.000000 31 C 1.394845 2.378987 2.720683 2.393949 1.384267 32 H 5.566328 5.501173 6.282119 7.050710 7.102697 33 H 3.044442 3.530950 3.905876 3.892744 3.446128 34 H 3.196981 3.608847 4.993291 5.876876 5.635211 35 H 2.757760 4.039468 4.998033 5.054790 4.098655 36 H 7.296713 8.316994 9.605640 10.030701 9.208088 37 H 8.305062 9.120018 10.488715 11.129229 10.479329 38 H 10.015588 10.600533 11.984782 12.809270 12.338385 39 H 8.135340 8.179826 9.467755 10.597857 10.570846 40 H 5.900554 6.141427 7.484867 8.489634 8.322664 41 H 2.145867 1.081631 2.146130 3.402915 3.867537 42 H 3.907955 3.404625 2.147429 1.083162 2.162385 43 H 3.410004 3.868919 3.377560 2.162365 1.083404 44 H 2.750596 3.990165 4.925334 4.984234 4.056057 45 H 3.461278 4.469448 5.690251 6.121086 5.430063 46 H 3.332374 3.678586 4.771562 5.477351 5.249600 47 H 4.010724 4.743393 5.667706 5.991375 5.427311 48 H 2.669074 3.205851 3.957412 4.272422 3.877698 31 32 33 34 35 31 C 0.000000 32 H 6.408427 0.000000 33 H 2.985785 4.162237 0.000000 34 H 4.435170 5.012026 4.928389 0.000000 35 H 2.823034 7.125890 4.723095 3.494291 0.000000 36 H 7.844602 8.823151 8.540452 5.240509 5.211911 37 H 9.100575 8.398667 9.217974 5.625581 6.805922 38 H 10.991413 9.119850 10.834869 7.002009 8.928502 39 H 9.425186 7.400030 9.455539 4.997883 8.072663 40 H 7.126310 6.512448 7.556213 2.755439 5.623734 41 H 3.366940 5.160010 4.110623 3.168638 4.522084 42 H 3.386795 7.810414 4.654829 6.930188 6.062207 43 H 2.135497 7.895755 3.966448 6.556837 4.571281 44 H 2.819360 5.160284 2.701135 3.632088 2.565144 45 H 4.112966 4.601914 3.798851 2.537783 3.069337 46 H 4.259658 7.385718 6.174287 2.651942 3.061317 47 H 4.434057 8.584102 6.758993 3.894325 2.513370 48 H 3.078384 7.834914 5.639209 3.746421 2.474082 36 37 38 39 40 36 H 0.000000 37 H 2.336555 0.000000 38 H 4.726964 2.457848 0.000000 39 H 6.291329 4.956956 4.302718 0.000000 40 H 4.746942 4.297682 4.956359 2.472523 0.000000 41 H 8.220928 8.792511 10.068871 7.338636 5.459847 42 H 11.094656 12.212312 13.880705 11.576592 9.511265 43 H 9.717259 11.122332 13.085517 11.532146 9.240405 44 H 5.987004 7.000632 8.946482 8.243161 6.076023 45 H 4.834266 5.445693 7.240992 6.599279 4.560224 46 H 5.818029 6.900158 8.476695 6.381208 4.040983 47 H 5.393565 7.007553 8.908156 7.554909 5.156752 48 H 6.714606 8.126159 9.937345 8.086492 5.700602 41 42 43 44 45 41 H 0.000000 42 H 4.287744 0.000000 43 H 4.950527 2.518973 0.000000 44 H 4.472801 5.981102 4.535991 0.000000 45 H 4.538764 7.176214 6.086207 1.772243 0.000000 46 H 3.518016 6.437465 6.084194 4.762069 4.409439 47 H 4.912084 6.911109 6.007998 4.909359 4.851869 48 H 3.563524 5.173883 4.576222 4.425132 4.755301 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774414 1.771332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320484 0.0729779 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5065746636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4641201478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000034 -0.000003 0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3670 3580. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000004691 0.000000582 0.000000518 2 9 0.000000887 0.000002245 0.000001533 3 9 -0.000000921 0.000000232 -0.000000237 4 8 -0.000001110 0.000000577 -0.000002077 5 7 0.000001939 -0.000001236 0.000000233 6 7 0.000000680 0.000000955 -0.000003035 7 7 0.000002952 -0.000002993 0.000000759 8 7 0.000001074 0.000001110 -0.000002097 9 7 -0.000000134 -0.000003670 -0.000002115 10 6 0.000003863 -0.000000733 -0.000000684 11 6 0.000001082 0.000000488 0.000001327 12 6 -0.000001299 -0.000000088 -0.000000778 13 6 0.000000197 -0.000000241 0.000001592 14 6 -0.000001245 0.000002486 0.000003048 15 6 -0.000001354 -0.000001243 0.000001159 16 6 -0.000002552 0.000001380 -0.000003606 17 6 -0.000001610 0.000002109 0.000002826 18 6 -0.000000227 0.000000150 -0.000000472 19 6 0.000001891 -0.000001383 0.000000478 20 6 0.000001081 -0.000002120 -0.000001904 21 6 -0.000000071 -0.000001279 0.000000062 22 6 -0.000001051 -0.000000645 0.000002057 23 6 -0.000000053 -0.000003405 -0.000003025 24 6 0.000000564 -0.000002797 -0.000001259 25 6 -0.000002835 0.000002180 -0.000001433 26 6 0.000004708 0.000001404 0.000000046 27 6 -0.000002622 0.000000354 -0.000000221 28 6 -0.000003224 0.000001615 -0.000002596 29 6 0.000001656 -0.000000640 0.000001820 30 6 -0.000000617 0.000001071 0.000000607 31 6 -0.000002316 0.000001210 -0.000000472 32 1 0.000001443 -0.000001158 -0.000000479 33 1 0.000002358 -0.000000839 0.000001471 34 1 -0.000001399 -0.000001126 0.000000868 35 1 0.000001768 0.000000911 0.000002005 36 1 -0.000000559 0.000000295 0.000001343 37 1 0.000000564 0.000000283 0.000000604 38 1 0.000001148 -0.000001116 -0.000001103 39 1 -0.000001030 -0.000002301 -0.000000968 40 1 -0.000001249 -0.000001045 -0.000000546 41 1 -0.000001045 -0.000000420 0.000000857 42 1 -0.000000800 0.000000931 0.000000523 43 1 -0.000000400 0.000002349 0.000001304 44 1 0.000000836 -0.000000158 0.000001350 45 1 0.000000326 0.000000860 0.000000702 46 1 -0.000002638 0.000001885 -0.000000199 47 1 -0.000001650 0.000001644 -0.000000208 48 1 -0.000001694 0.000001331 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003439 RMS 0.000000848 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 3.66D-10 DEPred=-3.43D-11 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00285 0.00327 0.00440 0.00522 Eigenvalues --- 0.00724 0.00870 0.00884 0.01302 0.01524 Eigenvalues --- 0.01553 0.01689 0.01834 0.01888 0.01955 Eigenvalues --- 0.02008 0.02034 0.02102 0.02137 0.02157 Eigenvalues --- 0.02175 0.02248 0.02290 0.02332 0.02361 Eigenvalues --- 0.02490 0.02519 0.02566 0.02711 0.02887 Eigenvalues --- 0.03293 0.03595 0.03822 0.04328 0.04600 Eigenvalues --- 0.04729 0.04883 0.04918 0.05330 0.05374 Eigenvalues --- 0.05496 0.05667 0.06065 0.06600 0.07341 Eigenvalues --- 0.07662 0.07957 0.08292 0.09003 0.11363 Eigenvalues --- 0.11628 0.12565 0.12877 0.13281 0.13446 Eigenvalues --- 0.13667 0.14360 0.14443 0.14978 0.15413 Eigenvalues --- 0.15605 0.15655 0.15867 0.16092 0.16454 Eigenvalues --- 0.17149 0.17889 0.18988 0.19147 0.19522 Eigenvalues --- 0.19882 0.20335 0.20983 0.21679 0.21838 Eigenvalues --- 0.22187 0.22347 0.22521 0.22825 0.23445 Eigenvalues --- 0.23914 0.24571 0.25740 0.26290 0.27339 Eigenvalues --- 0.27634 0.28163 0.28903 0.29896 0.30057 Eigenvalues --- 0.30641 0.31444 0.32937 0.33663 0.33778 Eigenvalues --- 0.34323 0.34405 0.34734 0.34858 0.35190 Eigenvalues --- 0.35383 0.35491 0.35568 0.35609 0.35811 Eigenvalues --- 0.35886 0.36099 0.36356 0.36436 0.36714 Eigenvalues --- 0.36945 0.37526 0.38138 0.38583 0.39364 Eigenvalues --- 0.40298 0.41713 0.42526 0.43399 0.43922 Eigenvalues --- 0.44653 0.45426 0.45780 0.46427 0.47103 Eigenvalues --- 0.47705 0.48113 0.48996 0.49528 0.49993 Eigenvalues --- 0.50050 0.51114 0.52400 0.53890 0.58210 Eigenvalues --- 0.61053 0.64586 1.27102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-3.83191316D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03624 0.31773 0.47934 0.03271 0.13398 Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27612 0.00000 -0.00001 0.00000 -0.00001 3.27610 R2 3.24695 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73485 0.00000 0.00001 0.00000 0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60709 0.00000 0.00001 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00001 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06395 0.00000 -0.00001 0.00000 -0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00001 0.00000 0.00001 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00001 2.64590 R34 2.64512 0.00000 -0.00001 0.00000 -0.00001 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64484 0.00000 0.00001 0.00000 0.00001 2.64485 R38 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61943 0.00000 0.00001 0.00000 0.00001 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 -0.00001 0.00000 -0.00001 2.63372 R44 2.63588 0.00000 0.00001 0.00000 0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 -0.00001 0.00000 -0.00001 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56314 0.00000 0.00001 0.00000 0.00001 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00001 0.00000 0.00001 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00929 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00001 0.00000 0.00001 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89739 0.00000 -0.00001 0.00000 -0.00001 1.89739 A21 1.91400 0.00000 0.00001 0.00000 0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90795 0.00000 -0.00001 0.00000 -0.00001 1.90794 A26 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94381 0.00000 0.00000 0.00000 0.00001 1.94382 A28 1.92670 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 -0.00001 0.00000 -0.00001 1.91494 A31 1.90246 0.00000 0.00001 0.00000 0.00001 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92243 0.00000 0.00000 0.00000 -0.00001 1.92242 A34 1.92576 0.00000 0.00001 0.00000 0.00001 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98468 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24690 0.00000 0.00001 0.00000 0.00001 2.24691 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13986 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08863 0.00000 -0.00001 0.00000 -0.00001 2.08862 A71 2.10145 0.00000 0.00001 0.00000 0.00001 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10203 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 A85 3.14224 0.00000 0.00001 0.00000 0.00001 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12787 0.00000 0.00000 0.00000 0.00001 3.12788 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11273 0.00000 0.00002 0.00000 0.00002 -3.11271 D5 1.25628 0.00000 0.00003 0.00000 0.00003 1.25631 D6 -0.85775 0.00000 0.00003 0.00000 0.00003 -0.85772 D7 -2.95834 0.00000 0.00003 0.00000 0.00003 -2.95832 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08615 0.00000 0.00001 0.00000 0.00001 3.08616 D10 -0.00646 0.00000 0.00001 0.00000 0.00001 -0.00646 D11 -3.14111 0.00000 -0.00001 0.00000 -0.00001 -3.14112 D12 -3.08077 0.00000 -0.00001 0.00000 -0.00001 -3.08078 D13 0.06777 0.00000 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0.00000 0.00001 0.00000 0.00001 -3.11572 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13839 0.00000 -0.00002 0.00000 -0.00002 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00651 0.00000 -0.00001 0.00000 -0.00001 0.00649 D92 -3.13120 0.00000 0.00001 0.00000 0.00001 -3.13119 D93 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D94 0.00258 0.00000 0.00003 0.00000 0.00003 0.00260 D95 -0.00431 0.00000 0.00001 0.00000 0.00001 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 -0.00001 -3.13537 D99 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D100 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10928 0.00000 -0.00001 0.00000 -0.00001 -3.10929 D102 0.02671 0.00000 -0.00002 0.00000 -0.00002 0.02669 D103 0.00158 0.00000 0.00001 0.00000 0.00001 0.00159 D104 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D105 -0.02273 0.00000 0.00003 0.00000 0.00003 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-3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.085216D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992572 7.929251 6.676427 2 9 0 -2.010210 10.812059 2.836353 3 9 0 2.406612 9.473011 -0.004673 4 8 0 1.072762 8.393400 4.466306 5 7 0 1.119686 11.166047 5.085615 6 7 0 2.149026 10.902414 5.922033 7 7 0 2.709426 12.540061 4.466595 8 7 0 -0.511090 7.358967 6.486017 9 7 0 3.787750 4.282293 11.980720 10 6 0 3.073335 11.750891 5.512006 11 6 0 1.474219 12.137620 4.226543 12 6 0 -0.104094 10.395677 5.143558 13 6 0 -0.064840 9.168869 4.191190 14 6 0 -1.365204 8.318840 4.371057 15 6 0 -1.373256 7.103135 3.433098 16 6 0 -1.498677 7.859548 5.799542 17 6 0 -2.208920 7.238175 8.040446 18 6 0 -0.890677 7.009085 7.765406 19 6 0 2.996803 4.745340 11.270059 20 6 0 0.109855 6.431289 8.681859 21 6 0 -0.108048 6.401638 10.064629 22 6 0 0.832817 5.846576 10.917016 23 6 0 2.017083 5.317952 10.390773 24 6 0 2.250657 5.350222 9.011751 25 6 0 1.300420 5.904108 8.168149 26 6 0 0.060050 9.652959 2.749174 27 6 0 1.185041 9.327085 1.993789 28 6 0 1.309003 9.802155 0.698349 29 6 0 0.347645 10.602837 0.104270 30 6 0 -0.780353 10.934239 0.846557 31 6 0 -0.902603 10.458344 2.140686 32 1 0 4.042189 11.806817 5.987686 33 1 0 0.810140 12.515920 3.462766 34 1 0 0.910084 7.951510 5.318844 35 1 0 -2.220230 8.956007 4.134771 36 1 0 -2.757178 7.025070 8.945916 37 1 0 -1.010834 6.829964 10.485970 38 1 0 0.658624 5.829036 11.986662 39 1 0 3.169318 4.941156 8.607098 40 1 0 1.475265 5.925644 7.098997 41 1 0 1.959305 8.707850 2.426213 42 1 0 0.479451 10.957115 -0.910794 43 1 0 -1.564423 11.557500 0.433585 44 1 0 -0.944002 11.046219 4.897752 45 1 0 -0.211444 10.060699 6.175615 46 1 0 -0.493081 6.482660 3.614040 47 1 0 -2.269031 6.500633 3.600154 48 1 0 -1.365164 7.425117 2.389384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901203 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650485 4.243981 4.788984 0.000000 5 N 5.469753 3.870496 5.516664 2.841358 0.000000 6 N 5.987056 5.179656 6.102080 3.093968 1.352271 7 N 7.658701 5.283810 5.430537 4.457966 2.190519 8 N 2.553278 5.243210 7.423693 2.767286 4.372003 9 N 9.349256 12.644114 13.133953 8.985476 10.101836 10 C 7.263335 5.820907 6.005581 4.045804 2.083410 11 C 6.607914 3.978817 5.086520 3.773305 1.344490 12 C 4.095882 3.021564 5.801659 2.419251 1.447227 13 C 4.035427 2.884463 4.879123 1.403986 2.488336 14 C 2.848655 2.997914 5.891156 2.440965 3.846018 15 C 3.718042 3.810240 5.632227 2.952169 5.045079 16 C 1.733640 4.214199 7.179377 2.945304 4.277668 17 C 1.718209 6.316226 9.540522 4.987830 5.936229 18 C 2.539791 6.325467 8.793019 4.081113 5.338836 19 C 8.192152 11.532678 12.240048 7.956213 9.110235 20 C 3.986314 7.606298 9.485937 4.748469 6.030809 21 C 4.704678 8.678595 10.823479 6.058271 6.999821 22 C 6.078958 9.901311 11.615126 6.939420 7.898373 23 C 6.761057 10.172196 11.201855 6.741620 7.946712 24 C 6.292581 9.280204 9.915524 5.595484 7.107563 25 C 4.975562 7.967202 8.986421 4.466771 6.101039 26 C 5.264312 2.374255 3.622487 2.358096 2.978460 27 C 6.429113 3.622801 2.346781 2.645320 3.597978 28 C 7.599259 4.075309 1.344366 4.029628 4.598277 29 C 7.842089 3.614904 2.351110 4.943153 5.072185 30 C 6.921795 2.342384 3.607842 4.795047 4.651183 31 C 5.597967 1.354939 4.065015 3.684368 3.641854 32 H 8.062118 6.895794 6.635520 4.773207 3.124954 33 H 6.769474 3.354089 4.881716 4.251027 2.133452 34 H 4.132100 4.782637 5.735363 0.973936 3.229794 35 H 2.847939 2.274846 6.229763 3.357117 4.116238 36 H 2.454288 7.226756 10.619330 6.050427 6.861463 37 H 4.432644 8.681732 11.345405 6.559120 7.246003 38 H 6.777959 10.755527 12.654096 7.956333 8.736172 39 H 7.115131 9.726074 9.761252 5.784436 7.439831 40 H 4.914730 7.361774 7.994582 3.630825 5.625119 41 H 6.572033 4.511425 2.587424 2.246512 3.717541 42 H 8.876307 4.501173 2.595683 5.986473 6.034109 43 H 7.360494 2.554936 4.506250 5.764470 5.385078 44 H 4.132289 2.332595 6.142912 3.360198 2.075684 45 H 3.539570 3.866623 6.737622 2.711237 2.044945 46 H 4.209311 4.652975 5.517744 2.613265 5.167269 47 H 3.468129 4.386202 6.609950 3.937050 5.954501 48 H 4.613171 3.476671 4.914435 3.345842 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466578 6.426004 0.000000 9 N 9.122450 11.216754 7.624809 0.000000 10 C 1.319993 1.359449 5.752026 9.906291 0.000000 11 C 2.203585 1.321106 5.646433 11.277670 2.087858 12 C 2.437080 3.601744 3.345064 9.963267 3.473963 13 C 3.301848 4.374624 2.956537 9.969846 4.273118 14 C 4.629276 5.867745 2.474656 10.037610 5.725502 15 C 5.747676 6.877249 3.182623 10.375691 6.759857 16 C 4.751818 6.433667 1.302750 8.885382 6.010701 17 C 6.075032 8.066754 2.305095 7.760351 7.393229 18 C 5.272176 7.377980 1.379616 6.862357 6.578445 19 C 8.199370 10.350235 6.482547 1.159762 9.068560 20 C 5.636118 7.864052 2.463308 5.387724 6.865009 21 C 6.520159 8.772478 3.726310 4.831176 7.711166 22 C 7.227985 9.483266 4.871054 3.508571 8.312340 23 C 7.153549 9.366647 5.079815 2.595338 8.142527 24 C 6.354803 8.518374 4.247545 3.509687 7.341225 25 C 5.545109 7.728044 2.868406 4.832472 6.662072 26 C 3.998999 4.278327 4.421832 11.311995 4.595046 27 C 4.340741 4.331481 5.189457 11.487506 4.671011 28 C 5.403988 4.863845 6.540566 12.802537 5.484682 29 C 6.097630 5.325479 7.210188 13.886456 6.163686 30 C 5.860267 5.278437 6.682707 13.750837 6.106083 31 C 4.879367 4.773902 5.351758 12.528738 5.370713 32 H 2.099123 2.151190 6.384674 9.622871 1.080776 33 H 3.231720 2.148382 6.122080 12.215331 3.147492 34 H 3.256785 5.001875 1.932133 8.131710 4.376330 35 H 5.106193 6.103855 3.316633 10.931529 6.142474 36 H 6.946114 8.964552 3.347760 7.718092 8.253484 37 H 6.884699 9.092767 4.065613 5.634830 8.101622 38 H 8.046129 10.285672 5.828038 3.490542 9.100570 39 H 6.617187 8.665946 4.887761 3.492546 7.480729 40 H 5.158240 7.225178 2.525028 5.646185 6.245468 41 H 4.131931 4.405868 4.940075 10.687252 4.474738 42 H 7.034060 6.032812 8.284965 14.889231 6.972136 43 H 6.658972 5.957884 7.441043 14.659833 6.880157 44 H 3.261389 3.970516 4.038047 10.876975 4.124666 45 H 2.518851 4.195171 2.735963 9.114975 3.753252 46 H 5.642853 6.904709 3.002747 9.652381 6.638966 47 H 6.654775 7.874670 3.486444 10.575420 7.730541 48 H 6.076244 6.861468 4.185238 11.332413 6.939983 11 12 13 14 15 11 C 0.000000 12 C 2.523164 0.000000 13 C 3.344164 1.553578 0.000000 14 C 4.760912 2.549590 1.563921 0.000000 15 C 5.838124 3.921387 2.560060 1.535503 0.000000 16 C 5.441905 2.967680 2.521310 1.506431 2.487559 17 C 7.219136 4.774103 4.810553 3.917156 4.684466 18 C 6.664695 4.354516 4.256958 3.669093 4.360117 19 C 10.323526 8.892462 8.891099 8.910288 9.277638 20 C 7.367058 5.318056 5.262221 4.931700 5.495497 21 C 8.335965 6.337926 6.492820 6.137823 6.787492 22 C 9.206035 7.409787 7.555141 7.334369 7.902830 23 C 9.208708 7.603680 7.589387 7.528757 7.942954 24 C 8.340854 6.779704 6.571255 6.589627 6.879449 25 C 7.377204 5.594194 5.323420 5.230143 5.568385 26 C 3.218079 2.512300 1.526221 2.538055 3.003950 27 C 3.601100 3.567185 2.532944 3.629285 3.682723 28 C 4.234365 4.702021 3.806368 4.779162 4.685944 29 C 4.540689 5.063735 4.350785 5.133806 5.127427 30 C 4.237396 4.383103 3.849034 4.427692 4.660374 31 C 3.580509 3.107858 2.563037 3.125065 3.626192 32 H 3.131378 4.460441 5.201332 6.634709 7.614301 33 H 1.080494 2.855927 3.535385 4.813792 5.836637 34 H 4.362898 2.652025 1.924588 2.492021 3.080490 35 H 4.876477 2.751060 2.166610 1.092191 2.154726 36 H 8.143425 5.732169 5.869580 4.953864 5.684408 37 H 8.574796 6.486744 6.781565 6.303530 7.067459 38 H 10.034086 8.262204 8.511596 8.263925 8.883430 39 H 8.593702 7.243144 6.916182 7.065033 7.216607 40 H 6.843949 5.128285 4.620148 4.608395 4.789506 41 H 3.903820 3.806618 2.724856 3.871189 3.833391 42 H 5.364269 6.108266 5.433628 6.185563 6.095496 43 H 4.894529 5.066186 4.698288 5.102185 5.373545 44 H 2.736690 1.090445 2.190114 2.809521 4.228165 45 H 3.309674 1.090355 2.180550 2.760736 4.197426 46 H 6.018638 4.219294 2.780685 2.169155 1.091988 47 H 6.795579 4.715974 3.511020 2.171882 1.092396 48 H 5.800425 4.242641 2.824539 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735256 6.613938 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717025 3.034926 2.503583 3.719742 1.400147 22 C 5.972978 4.411731 3.775514 2.453608 2.420845 23 C 6.316620 5.202922 4.267031 1.435576 2.792387 24 C 5.538277 4.939193 3.764729 2.454093 2.420861 25 C 4.155597 3.756529 2.486782 3.720524 1.399736 26 C 3.866613 6.243153 5.749482 10.262296 6.751177 27 C 4.882598 7.241863 6.556928 10.503526 7.366950 28 C 6.138319 8.535582 7.910950 11.839810 8.748550 29 C 6.585641 8.991099 8.552281 12.884221 9.541142 30 C 5.873821 8.213021 7.955469 12.697195 9.080803 31 C 4.527280 6.847124 6.598106 11.453786 7.747851 32 H 6.805698 8.010160 7.107158 8.880358 7.184575 33 H 5.698505 7.610812 7.192408 11.230193 8.046867 34 H 2.457978 4.200494 3.180657 7.074665 3.776415 35 H 2.119982 4.266775 4.328941 9.790786 5.699080 36 H 3.489964 1.079758 2.208547 6.611135 2.939758 37 H 4.822929 2.753658 2.729100 4.584932 2.160949 38 H 6.859839 5.077510 4.648855 2.674883 3.403760 39 H 6.179771 5.875614 4.633394 2.675718 3.403880 40 H 3.777949 4.022721 2.686192 4.594122 2.150692 41 H 4.904753 7.145183 6.286110 9.746358 6.909146 42 H 7.650916 10.058953 9.630194 13.903107 10.613138 43 H 6.517105 8.771332 8.654341 13.588211 9.854708 44 H 3.357939 5.096835 4.952245 9.789653 6.060335 45 H 2.577492 3.928631 3.507299 8.031142 4.422342 46 H 2.771906 4.807076 4.203457 8.591403 5.103819 47 H 2.697666 4.501530 4.416753 9.467709 5.611385 48 H 3.440310 5.716762 5.412932 10.250578 6.539008 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007199 9.044301 9.000906 7.907729 6.705050 27 C 8.681520 9.584466 9.342098 8.136509 7.060652 28 C 10.064728 10.967886 10.702922 9.477292 8.425720 29 C 10.819727 11.822559 11.684570 10.514497 9.381470 30 C 10.294140 11.397403 11.421926 10.345949 9.123461 31 C 8.937396 10.064992 10.149489 9.124006 7.869224 32 H 7.941152 8.373938 8.098988 7.351338 6.863941 33 H 9.045005 10.002326 10.063039 9.176795 8.130010 34 H 5.095211 5.981325 5.821129 4.711836 3.530263 35 H 6.793330 8.061545 8.386169 7.534949 6.162565 36 H 2.942461 4.261707 5.272137 5.280896 4.280838 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242448 9.030482 8.656151 7.397828 6.423778 42 H 11.897791 12.889514 12.723596 11.533920 10.422767 43 H 11.020932 12.176360 12.284329 11.254780 9.999583 44 H 6.997683 8.150148 8.470794 7.718498 6.494169 45 H 5.340772 6.428857 6.725143 6.024467 4.851100 46 H 6.462578 7.449569 7.319944 6.160016 4.928619 47 H 6.816824 7.974066 8.116774 7.143977 5.827813 48 H 7.844568 8.946699 8.938790 7.825286 6.543160 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566372 5.501234 6.282202 7.050802 7.102782 33 H 3.044404 3.530880 3.905815 3.892722 3.446147 34 H 3.196981 3.608850 4.993295 5.876874 5.635211 35 H 2.757770 4.039476 4.998044 5.054796 4.098658 36 H 7.296724 8.316997 9.605643 10.030705 9.208097 37 H 8.305065 9.120012 10.488712 11.129229 10.479335 38 H 10.015581 10.600518 11.984769 12.809260 12.338383 39 H 8.135350 8.179828 9.467756 10.597856 10.570854 40 H 5.900565 6.141431 7.484869 8.489633 8.322670 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750578 3.990144 4.925314 4.984216 4.056045 45 H 3.461280 4.469455 5.690259 6.121089 5.430063 46 H 3.332378 3.678595 4.771562 5.477332 5.249576 47 H 4.010728 4.743401 5.667702 5.991350 5.427275 48 H 2.669076 3.205858 3.957408 4.272396 3.877661 31 32 33 34 35 31 C 0.000000 32 H 6.408490 0.000000 33 H 2.985800 4.162234 0.000000 34 H 4.435170 5.012067 4.928372 0.000000 35 H 2.823036 7.125889 4.723104 3.494268 0.000000 36 H 7.844614 8.823129 8.540499 5.240492 5.211904 37 H 9.100583 8.398611 9.217995 5.625565 6.805911 38 H 10.991413 9.119764 10.834860 7.001995 8.928491 39 H 9.425200 7.400035 9.455524 4.997898 8.072668 40 H 7.126322 6.512473 7.556210 2.755450 5.623737 41 H 3.366938 5.160047 4.110526 3.168631 4.522086 42 H 3.386794 7.810513 4.654810 6.930187 6.062213 43 H 2.135496 7.895840 3.966492 6.556836 4.571282 44 H 2.819348 5.160288 2.701152 3.632103 2.565128 45 H 4.112964 4.601917 3.798854 2.537826 3.069301 46 H 4.259642 7.385765 6.174261 2.651934 3.061315 47 H 4.434033 8.584136 6.758982 3.894318 2.513375 48 H 3.078357 7.834956 5.639182 3.746409 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726980 2.457849 0.000000 39 H 6.291331 4.956957 4.302717 0.000000 40 H 4.746938 4.297682 4.956361 2.472530 0.000000 41 H 8.220917 8.792488 10.068839 7.338627 5.459841 42 H 11.094659 12.212311 13.880694 11.576589 9.511261 43 H 9.717271 11.122342 13.085520 11.532157 9.240412 44 H 5.987058 7.000675 8.946511 8.243206 6.076069 45 H 4.834291 5.445717 7.241012 6.599347 4.560296 46 H 5.818010 6.900153 8.476701 6.381225 4.040987 47 H 5.393560 7.007566 8.908183 7.554939 5.156769 48 H 6.714600 8.126159 9.937351 8.086505 5.700606 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472769 5.981084 4.535980 0.000000 45 H 4.538762 7.176217 6.086203 1.772237 0.000000 46 H 3.518039 6.437444 6.084166 4.762071 4.409462 47 H 4.912104 6.911080 6.007955 4.909359 4.851879 48 H 3.563545 5.173856 4.576182 4.425118 4.755303 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729780 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5057561515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4633017058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000024 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3002 2532. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3670 3509. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 4 cycles NFock= 4 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 -0.000000075 0.000001597 0.000001039 2 9 0.000000329 0.000001736 0.000001171 3 9 -0.000001358 -0.000000161 -0.000000516 4 8 -0.000000385 -0.000000322 -0.000000168 5 7 0.000001319 -0.000000396 0.000000254 6 7 0.000001350 -0.000001090 -0.000000309 7 7 0.000001831 -0.000000977 -0.000000108 8 7 -0.000000204 0.000000250 0.000000167 9 7 -0.000000136 -0.000003042 -0.000001819 10 6 0.000001713 -0.000001499 -0.000000244 11 6 0.000001470 -0.000000520 0.000000266 12 6 0.000001031 0.000000353 0.000000406 13 6 -0.000000063 0.000000467 0.000000320 14 6 -0.000000452 0.000001142 0.000000420 15 6 -0.000001403 0.000001224 0.000000335 16 6 -0.000000243 0.000000927 0.000000445 17 6 0.000000292 0.000000845 0.000000554 18 6 -0.000000159 0.000000214 0.000000270 19 6 0.000000022 -0.000002493 -0.000001547 20 6 -0.000000177 -0.000000307 -0.000000172 21 6 0.000000457 -0.000000548 -0.000000224 22 6 0.000000306 -0.000001253 -0.000000761 23 6 -0.000000218 -0.000001688 -0.000001197 24 6 -0.000000572 -0.000001616 -0.000001235 25 6 -0.000000351 -0.000001112 -0.000000739 26 6 -0.000000428 0.000000592 0.000000298 27 6 -0.000000666 0.000000142 -0.000000158 28 6 -0.000000756 0.000000235 -0.000000032 29 6 -0.000000806 0.000000992 0.000000361 30 6 -0.000000201 0.000001450 0.000000748 31 6 0.000000000 0.000001263 0.000000776 32 1 0.000002021 -0.000002136 -0.000000673 33 1 0.000001499 0.000000143 0.000000565 34 1 -0.000000325 -0.000000240 -0.000000362 35 1 -0.000000230 0.000001615 0.000000913 36 1 0.000000376 0.000001100 0.000000727 37 1 0.000000782 -0.000000172 0.000000141 38 1 0.000000691 -0.000001352 -0.000000547 39 1 -0.000000866 -0.000002077 -0.000001578 40 1 -0.000000837 -0.000000902 -0.000000874 41 1 -0.000000902 -0.000000349 -0.000000552 42 1 -0.000000802 0.000001040 0.000000356 43 1 -0.000000024 0.000001891 0.000001158 44 1 0.000001122 0.000000840 0.000000848 45 1 0.000001101 0.000000139 0.000000473 46 1 -0.000001719 0.000000784 -0.000000074 47 1 -0.000001722 0.000001775 0.000000540 48 1 -0.000001631 0.000001494 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003042 RMS 0.000000979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000173 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 164 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= -4.24D-10 DEPred=-5.09D-10 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00078 0.00145 0.00161 0.00303 Eigenvalues --- 0.00617 0.00726 0.00856 0.00916 0.01356 Eigenvalues --- 0.01389 0.01577 0.01650 0.01829 0.01864 Eigenvalues --- 0.01942 0.01957 0.02005 0.02058 0.02122 Eigenvalues --- 0.02136 0.02161 0.02242 0.02274 0.02344 Eigenvalues --- 0.02362 0.02436 0.02590 0.02715 0.02910 Eigenvalues --- 0.03161 0.03340 0.03734 0.04198 0.04334 Eigenvalues --- 0.04495 0.04640 0.04766 0.05105 0.05292 Eigenvalues --- 0.05488 0.05764 0.05966 0.06575 0.07159 Eigenvalues --- 0.07312 0.07600 0.08835 0.08993 0.10874 Eigenvalues --- 0.11556 0.11659 0.12626 0.12826 0.13197 Eigenvalues --- 0.13398 0.13551 0.14465 0.14756 0.15238 Eigenvalues --- 0.15339 0.15430 0.15785 0.15919 0.16191 Eigenvalues --- 0.16868 0.17922 0.18101 0.18461 0.19077 Eigenvalues --- 0.19618 0.20377 0.20541 0.21515 0.21800 Eigenvalues --- 0.22124 0.22434 0.22799 0.22956 0.23504 Eigenvalues --- 0.23830 0.24185 0.24693 0.25844 0.26361 Eigenvalues --- 0.27861 0.28526 0.29390 0.29925 0.30456 Eigenvalues --- 0.31005 0.31346 0.32457 0.33021 0.33835 Eigenvalues --- 0.33943 0.34341 0.34356 0.34575 0.34939 Eigenvalues --- 0.35063 0.35359 0.35493 0.35499 0.35618 Eigenvalues --- 0.35784 0.35867 0.36157 0.36298 0.36620 Eigenvalues --- 0.36751 0.37350 0.38454 0.38954 0.39369 Eigenvalues --- 0.40334 0.41562 0.41866 0.42675 0.43952 Eigenvalues --- 0.44648 0.44795 0.45145 0.45756 0.46544 Eigenvalues --- 0.46840 0.47655 0.48517 0.49423 0.50459 Eigenvalues --- 0.51107 0.52167 0.53365 0.54893 0.58451 Eigenvalues --- 0.62653 0.64609 1.26810 Eigenvalue 1 is 3.25D-08 Eigenvector: D66 D68 D64 D76 D65 1 0.32211 0.30548 0.29703 0.26081 0.24779 D74 D67 D63 D75 D73 1 0.24042 0.23116 0.22271 0.18690 0.16652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-1.72072667D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.34974 0.05990 -0.86364 -0.60676 0.06076 Iteration 1 RMS(Cart)= 0.00011346 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 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49652 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 -0.00001 2.93583 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00001 0.00001 2.90169 R24 2.84674 0.00000 0.00000 0.00001 0.00001 2.84675 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000572 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-3.550395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992603 7.929137 6.676365 2 9 0 -2.010187 10.812136 2.836435 3 9 0 2.406513 9.473006 -0.004745 4 8 0 1.072756 8.393336 4.466240 5 7 0 1.119758 11.165948 5.085636 6 7 0 2.149118 10.902244 5.922009 7 7 0 2.709518 12.539952 4.466638 8 7 0 -0.511095 7.358940 6.485998 9 7 0 3.787783 4.282547 11.980835 10 6 0 3.073437 11.750720 5.511998 11 6 0 1.474298 12.137552 4.226598 12 6 0 -0.104046 10.395616 5.143569 13 6 0 -0.064838 9.168832 4.191172 14 6 0 -1.365218 8.318824 4.371031 15 6 0 -1.373313 7.103146 3.433031 16 6 0 -1.498686 7.859497 5.799509 17 6 0 -2.208951 7.238073 8.040389 18 6 0 -0.890695 7.009036 7.765377 19 6 0 2.996835 4.745541 11.270141 20 6 0 0.109841 6.431286 8.681854 21 6 0 -0.108123 6.401567 10.064613 22 6 0 0.832753 5.846568 10.917028 23 6 0 2.017097 5.318074 10.390823 24 6 0 2.250732 5.350413 9.011814 25 6 0 1.300480 5.904237 8.168187 26 6 0 0.060031 9.652963 2.749168 27 6 0 1.184988 9.327068 1.993745 28 6 0 1.308935 9.802172 0.698314 29 6 0 0.347594 10.602913 0.104288 30 6 0 -0.780376 10.934332 0.846614 31 6 0 -0.902612 10.458401 2.140728 32 1 0 4.042304 11.806599 5.987658 33 1 0 0.810205 12.515909 3.462862 34 1 0 0.910092 7.951445 5.318779 35 1 0 -2.220234 8.956017 4.134779 36 1 0 -2.757218 7.024949 8.945848 37 1 0 -1.010967 6.829795 10.485929 38 1 0 0.658514 5.828981 11.986666 39 1 0 3.169456 4.941459 8.607191 40 1 0 1.475378 5.925830 7.099045 41 1 0 1.959247 8.707798 2.426131 42 1 0 0.479391 10.957226 -0.910765 43 1 0 -1.564431 11.557640 0.433683 44 1 0 -0.943932 11.046194 4.897785 45 1 0 -0.211405 10.060614 6.175616 46 1 0 -0.493142 6.482652 3.613928 47 1 0 -2.269094 6.500656 3.600091 48 1 0 -1.365248 7.425167 2.389329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901213 0.000000 3 F 8.727612 5.419669 0.000000 4 O 4.650513 4.243984 4.788977 0.000000 5 N 5.469815 3.870484 5.516680 2.841344 0.000000 6 N 5.987129 5.179644 6.102080 3.093936 1.352273 7 N 7.658765 5.283799 5.430583 4.457961 2.190521 8 N 2.553281 5.243201 7.423709 2.767306 4.371957 9 N 9.349259 12.644052 13.134036 8.985494 10.101650 10 C 7.263407 5.820895 6.005599 4.045783 2.083412 11 C 6.607973 3.978809 5.086560 3.773303 1.344491 12 C 4.095942 3.021544 5.801659 2.419248 1.447227 13 C 4.035447 2.884466 4.879120 1.403986 2.488334 14 C 2.848649 2.997929 5.891138 2.440970 3.846021 15 C 3.718007 3.810268 5.632196 2.952180 5.045083 16 C 1.733642 4.214205 7.179370 2.945319 4.277673 17 C 1.718209 6.316215 9.540524 4.987862 5.936250 18 C 2.539793 6.325449 8.793039 4.081144 5.338806 19 C 8.192157 11.532617 12.240117 7.956228 9.110058 20 C 3.986315 7.606267 9.485978 4.748500 6.030733 21 C 4.704670 8.678568 10.823544 6.058333 6.999802 22 C 6.078952 9.901271 11.615201 6.939474 7.898311 23 C 6.761060 10.172144 11.201917 6.741640 7.946563 24 C 6.292591 9.280149 9.915562 5.595467 7.107350 25 C 4.975571 7.967156 8.986447 4.466753 6.100851 26 C 5.264316 2.374258 3.622485 2.358094 2.978460 27 C 6.429106 3.622803 2.346781 2.645314 3.597989 28 C 7.599248 4.075311 1.344366 4.029623 4.598289 29 C 7.842077 3.614904 2.351112 4.943148 5.072186 30 C 6.921788 2.342382 3.607846 4.795044 4.651178 31 C 5.597967 1.354939 4.065018 3.684369 3.641852 32 H 8.062192 6.895783 6.635537 4.773184 3.124956 33 H 6.769522 3.354082 4.881778 4.251036 2.133451 34 H 4.132138 4.782637 5.735358 0.973935 3.229759 35 H 2.847928 2.274862 6.229746 3.357121 4.116245 36 H 2.454285 7.226740 10.619332 6.050461 6.861491 37 H 4.432631 8.681720 11.345483 6.559209 7.246060 38 H 6.777950 10.755489 12.654183 7.956401 8.736142 39 H 7.115144 9.726005 9.761272 5.784383 7.439548 40 H 4.914749 7.361726 7.994580 3.630752 5.624866 41 H 6.572033 4.511429 2.587421 2.246508 3.717554 42 H 8.876294 4.501173 2.595685 5.986468 6.034108 43 H 7.360488 2.554935 4.506253 5.764468 5.385068 44 H 4.132365 2.332563 6.142899 3.360196 2.075680 45 H 3.539633 3.866592 6.737628 2.711245 2.044949 46 H 4.209292 4.652994 5.517700 2.613272 5.167265 47 H 3.468066 4.386236 6.609918 3.937057 5.954504 48 H 4.613128 3.476695 4.914409 3.345859 5.238202 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466523 6.425967 0.000000 9 N 9.122225 11.216530 7.624813 0.000000 10 C 1.319994 1.359449 5.751980 9.906046 0.000000 11 C 2.203584 1.321104 5.646397 11.277477 2.087855 12 C 2.437087 3.601744 3.345028 9.963140 3.473967 13 C 3.301836 4.374630 2.956532 9.969821 4.273114 14 C 4.629271 5.867754 2.474669 10.037632 5.725502 15 C 5.747667 6.877260 3.182681 10.375820 6.759854 16 C 4.751820 6.433676 1.302751 8.885387 6.010706 17 C 6.075068 8.066780 2.305093 7.760352 7.393264 18 C 5.272148 7.377957 1.379616 6.862360 6.578421 19 C 8.199155 10.350027 6.482550 1.159762 9.068330 20 C 5.636033 7.863979 2.463308 5.387728 6.864930 21 C 6.520154 8.772468 3.726317 4.831173 7.711165 22 C 7.227925 9.483205 4.871060 3.508568 8.312282 23 C 7.153369 9.366479 5.079817 2.595339 8.142341 24 C 6.354530 8.518132 4.247542 3.509693 7.340946 25 C 5.544870 7.727844 2.868401 4.832478 6.661837 26 C 3.998988 4.278340 4.421836 11.311993 4.595044 27 C 4.340735 4.331514 5.189467 11.487546 4.671021 28 C 5.403985 4.863881 6.540579 12.802586 5.484693 29 C 6.097619 5.325496 7.210196 13.886478 6.163685 30 C 5.860256 5.278442 6.682709 13.750826 6.106077 31 C 4.879359 4.773908 5.351758 12.528714 5.370710 32 H 2.099123 2.151192 6.384627 9.622593 1.080777 33 H 3.231718 2.148379 6.122052 12.215158 3.147490 34 H 3.256729 5.001847 1.932158 8.131722 4.376286 35 H 5.106195 6.103866 3.316631 10.931522 6.142479 36 H 6.946161 8.964585 3.347758 7.718093 8.253531 37 H 6.884792 9.092842 4.065626 5.634821 8.101719 38 H 8.046115 10.285649 5.828045 3.490532 9.100559 39 H 6.616816 8.665611 4.887753 3.492559 7.480339 40 H 5.157911 7.224907 2.525016 5.646190 6.245146 41 H 4.131925 4.405903 4.940094 10.687318 4.474748 42 H 7.034047 6.032823 8.284976 14.889263 6.972130 43 H 6.658957 5.957878 7.441043 14.659805 6.880144 44 H 3.261398 3.970504 4.038021 10.876840 4.124666 45 H 2.518875 4.195177 2.735909 9.114831 3.753270 46 H 5.642834 6.904711 3.002830 9.652560 6.638953 47 H 6.654764 7.874680 3.486498 10.575568 7.730537 48 H 6.076237 6.861483 4.185291 11.332554 6.939985 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344173 1.553575 0.000000 14 C 4.760923 2.549595 1.563921 0.000000 15 C 5.838140 3.921394 2.560067 1.535507 0.000000 16 C 5.441914 2.967689 2.521314 1.506434 2.487570 17 C 7.219155 4.774125 4.810563 3.917154 4.684468 18 C 6.664669 4.354494 4.256959 3.669101 4.360161 19 C 10.323345 8.892340 8.891072 8.910307 9.277758 20 C 7.366988 5.318000 5.262215 4.931713 5.495570 21 C 8.335946 6.337912 6.492838 6.137837 6.787548 22 C 9.205971 7.409741 7.555147 7.334385 7.902906 23 C 9.208560 7.603576 7.589366 7.528775 7.943062 24 C 8.340647 6.779556 6.571209 6.589645 6.879579 25 C 7.377028 5.594059 5.323375 5.230159 5.568505 26 C 3.218094 2.512292 1.526221 2.538051 3.003949 27 C 3.601132 3.567183 2.532941 3.629270 3.682700 28 C 4.234399 4.702019 3.806366 4.779149 4.685922 29 C 4.540707 5.063724 4.350782 5.133798 5.127418 30 C 4.237403 4.383088 3.849033 4.427690 4.660377 31 C 3.580517 3.107845 2.563039 3.125067 3.626201 32 H 3.131376 4.460446 5.201326 6.634708 7.614295 33 H 1.080493 2.855919 3.535401 4.813809 5.836663 34 H 4.362875 2.652008 1.924583 2.492033 3.080519 35 H 4.876491 2.751064 2.166611 1.092192 2.154729 36 H 8.143448 5.732194 5.869590 4.953860 5.684405 37 H 8.574850 6.486787 6.781610 6.303545 7.067488 38 H 10.034053 8.262181 8.511614 8.263940 8.883495 39 H 8.593422 7.242950 6.916109 7.065048 7.216756 40 H 6.843715 5.128105 4.620072 4.608413 4.789653 41 H 3.903853 3.806623 2.724856 3.871176 3.833368 42 H 5.364281 6.108254 5.433626 6.185557 6.095490 43 H 4.894525 5.066167 4.698287 5.102188 5.373558 44 H 2.736675 1.090444 2.190113 2.809537 4.228179 45 H 3.309672 1.090354 2.180545 2.760732 4.197430 46 H 6.018644 4.219299 2.780687 2.169158 1.091988 47 H 6.795593 4.715981 3.511023 2.171883 1.092395 48 H 5.800443 4.242644 2.824548 2.173882 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226561 1.365975 0.000000 19 C 7.735260 6.613941 5.702602 0.000000 20 C 3.596534 2.537554 1.474719 4.227966 0.000000 21 C 4.717026 3.034914 2.503582 3.719742 1.400148 22 C 5.972980 4.411723 3.775514 2.453610 2.420847 23 C 6.316622 5.202924 4.267033 1.435577 2.792389 24 C 5.538280 4.939200 3.764731 2.454095 2.420862 25 C 4.155599 3.756535 2.486782 3.720527 1.399734 26 C 3.866614 6.243155 5.749486 10.262290 6.751182 27 C 4.882593 7.241866 6.556941 10.503557 7.366974 28 C 6.138315 8.535583 7.910964 11.839850 8.748578 29 C 6.585637 8.991093 8.552286 12.884237 9.541155 30 C 5.873819 8.213011 7.955464 12.697180 9.080799 31 C 4.527282 6.847118 6.598101 11.453761 7.747841 32 H 6.805702 8.010201 7.107135 8.880100 7.184494 33 H 5.698515 7.610821 7.192381 11.230030 8.046802 34 H 2.458000 4.200534 3.180694 7.074675 3.776448 35 H 2.119980 4.266760 4.328932 9.790777 5.699071 36 H 3.489960 1.079757 2.208546 6.611140 2.939755 37 H 4.822934 2.753639 2.729102 4.584929 2.160950 38 H 6.859841 5.077499 4.648855 2.674882 3.403761 39 H 6.179771 5.875624 4.633395 2.675722 3.403881 40 H 3.777952 4.022734 2.686194 4.594121 2.150689 41 H 4.904752 7.145198 6.286136 9.746414 6.909188 42 H 7.650914 10.058948 9.630202 13.903130 10.613154 43 H 6.517106 8.771319 8.654332 13.588181 9.854695 44 H 3.357960 5.096863 4.952228 9.789525 6.060280 45 H 2.577492 3.928652 3.507265 8.031003 4.422268 46 H 2.771928 4.807101 4.203530 8.591572 5.103931 47 H 2.697669 4.501516 4.416791 9.467846 5.611458 48 H 3.440316 5.716757 5.412972 10.250707 6.539080 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407681 1.399596 0.000000 24 C 2.788819 2.426247 1.399034 0.000000 25 C 2.414111 2.788946 2.407746 1.386149 0.000000 26 C 8.007221 9.044318 9.000904 7.907708 6.705030 27 C 8.681567 9.584516 9.342129 8.136516 7.060655 28 C 10.064776 10.967938 10.702960 9.477311 8.425732 29 C 10.819753 11.822586 11.684586 10.514500 9.381471 30 C 10.294144 11.397402 11.421915 10.345930 9.123445 31 C 8.937397 10.064985 10.149469 9.123976 7.869198 32 H 7.941157 8.373881 8.098783 7.351026 6.863686 33 H 9.044977 10.002260 10.062905 9.176618 8.129862 34 H 5.095275 5.981378 5.821145 4.711814 3.530239 35 H 6.793317 8.061532 8.386160 7.534944 6.162561 36 H 2.942439 4.261693 5.272140 5.280908 4.280849 37 H 1.084441 2.133514 3.385781 3.873018 3.401672 38 H 2.147061 1.083879 2.157194 3.407922 3.872798 39 H 3.872792 3.408042 2.156645 1.083982 2.147729 40 H 3.395349 3.872498 3.390962 2.142653 1.083568 41 H 8.242520 9.030557 8.656206 7.397853 6.423795 42 H 11.897820 12.889545 12.723619 11.533932 10.422776 43 H 11.020923 12.176344 12.284306 11.254753 9.999561 44 H 6.997660 8.150092 8.470686 7.718357 6.494046 45 H 5.340749 6.428798 6.725019 6.024296 4.850939 46 H 6.462675 7.449690 7.320099 6.160194 4.928785 47 H 6.816866 7.974136 8.116894 7.144133 5.827956 48 H 7.844623 8.946778 8.938904 7.825422 6.543281 26 27 28 29 30 26 C 0.000000 27 C 1.393700 0.000000 28 C 2.405831 1.385361 0.000000 29 C 2.824975 2.428797 1.385002 0.000000 30 C 2.442929 2.786012 2.380966 1.390396 0.000000 31 C 1.394851 2.378990 2.720687 2.393948 1.384263 32 H 5.566369 5.501243 6.282212 7.050800 7.102776 33 H 3.044434 3.530931 3.905871 3.892760 3.446170 34 H 3.196978 3.608845 4.993292 5.876870 5.635207 35 H 2.757764 4.039461 4.998030 5.054786 4.098653 36 H 7.296725 8.317000 9.605643 10.030696 9.208082 37 H 8.305107 9.120076 10.488774 11.129267 10.479351 38 H 10.015607 10.600578 11.984831 12.809293 12.338386 39 H 8.135308 8.179814 9.467755 10.597845 10.570821 40 H 5.900523 6.141404 7.484857 8.489619 8.322645 41 H 2.145859 1.081633 2.146138 3.402916 3.867539 42 H 3.907950 3.404623 2.147424 1.083163 2.162387 43 H 3.410006 3.868920 3.377562 2.162370 1.083405 44 H 2.750562 3.990131 4.925298 4.984190 4.056014 45 H 3.461272 4.469457 5.690260 6.121077 5.430043 46 H 3.332369 3.678562 4.771530 5.477313 5.249570 47 H 4.010728 4.743379 5.667681 5.991344 5.427284 48 H 2.669078 3.205841 3.957390 4.272388 3.877665 31 32 33 34 35 31 C 0.000000 32 H 6.408487 0.000000 33 H 2.985820 4.162232 0.000000 34 H 4.435170 5.012022 4.928360 0.000000 35 H 2.823035 7.125894 4.723120 3.494276 0.000000 36 H 7.844604 8.823183 8.540508 5.240533 5.211886 37 H 9.100599 8.398724 9.218028 5.625656 6.805898 38 H 10.991412 9.119761 10.834816 7.002061 8.928475 39 H 9.425154 7.399592 9.455288 4.997839 8.072664 40 H 7.126286 6.512122 7.556019 2.755361 5.623741 41 H 3.366942 5.160055 4.110574 3.168629 4.522074 42 H 3.386793 7.810508 4.654841 6.930183 6.062205 43 H 2.135494 7.895828 3.966498 6.556834 4.571284 44 H 2.819321 5.160290 2.701123 3.632095 2.565144 45 H 4.112945 4.601938 3.798841 2.537818 3.069290 46 H 4.259643 7.385748 6.174279 2.651969 3.061318 47 H 4.434045 8.584128 6.759008 3.894342 2.513380 48 H 3.078366 7.834956 5.639213 3.746441 2.474085 36 37 38 39 40 36 H 0.000000 37 H 2.336521 0.000000 38 H 4.726958 2.457845 0.000000 39 H 6.291350 4.956955 4.302718 0.000000 40 H 4.746959 4.297679 4.956358 2.472526 0.000000 41 H 8.220933 8.792577 10.068929 7.338625 5.459818 42 H 11.094650 12.212350 13.880731 11.576588 9.511257 43 H 9.717252 11.122343 13.085505 11.532119 9.240389 44 H 5.987088 7.000705 8.946473 8.243024 6.075915 45 H 4.834316 5.445760 7.240980 6.599131 4.560088 46 H 5.818032 6.900222 8.476812 6.381424 4.041184 47 H 5.393539 7.007566 8.908236 7.555128 5.156954 48 H 6.714589 8.126187 9.937419 8.086665 5.700755 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950530 2.518976 0.000000 44 H 4.472764 5.981055 4.535946 0.000000 45 H 4.538775 7.176204 6.086177 1.772234 0.000000 46 H 3.518004 6.437428 6.084169 4.762081 4.409471 47 H 4.912080 6.911079 6.007976 4.909377 4.851877 48 H 3.563532 5.173852 4.576194 4.425121 4.755302 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774414 1.771329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320479 0.0729788 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5067913837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4643369614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000045 -0.000050 0.000059 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2952 903. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000001400 0.000001005 0.000001252 2 9 0.000000022 0.000001269 0.000001317 3 9 -0.000001643 0.000000137 -0.000000552 4 8 -0.000001719 -0.000001697 0.000000861 5 7 0.000003864 0.000000172 -0.000000850 6 7 0.000000247 0.000000004 -0.000000216 7 7 0.000003669 -0.000001550 -0.000000189 8 7 -0.000000707 0.000001986 -0.000002813 9 7 0.000001123 -0.000003030 -0.000001443 10 6 0.000001621 -0.000002313 0.000001052 11 6 -0.000001844 -0.000000530 0.000000852 12 6 0.000000976 0.000000422 0.000002077 13 6 -0.000000570 0.000000848 -0.000002347 14 6 0.000000713 -0.000000145 0.000002197 15 6 -0.000000924 0.000003598 0.000001702 16 6 -0.000000083 0.000001067 -0.000000199 17 6 -0.000001776 0.000001606 0.000001601 18 6 -0.000000123 -0.000000704 -0.000000151 19 6 -0.000002447 -0.000002779 -0.000002358 20 6 0.000000109 0.000000403 0.000000942 21 6 0.000000239 -0.000000688 0.000000330 22 6 0.000002367 -0.000002015 -0.000001712 23 6 -0.000000387 -0.000000668 -0.000000071 24 6 -0.000001146 -0.000000906 -0.000001236 25 6 0.000001174 -0.000002192 -0.000000847 26 6 -0.000002474 0.000000861 -0.000000152 27 6 0.000001035 0.000000478 -0.000001664 28 6 -0.000000977 0.000000348 0.000000918 29 6 -0.000001000 0.000001252 -0.000000543 30 6 0.000000681 0.000001775 -0.000000668 31 6 0.000002079 0.000000058 0.000002610 32 1 0.000001590 -0.000002194 -0.000001144 33 1 0.000001404 0.000000309 0.000000036 34 1 0.000000017 -0.000000241 0.000000029 35 1 0.000000078 0.000001546 0.000000591 36 1 0.000000221 0.000000824 0.000000922 37 1 0.000000300 0.000000035 0.000000092 38 1 0.000000500 -0.000001385 -0.000000536 39 1 -0.000001035 -0.000002415 -0.000001613 40 1 -0.000000804 -0.000001071 -0.000001838 41 1 -0.000001752 -0.000000329 -0.000000630 42 1 -0.000001061 0.000000623 0.000000775 43 1 -0.000000137 0.000001914 0.000000928 44 1 0.000000866 0.000000766 0.000000719 45 1 0.000001572 0.000000343 0.000001346 46 1 -0.000001838 0.000000781 -0.000000138 47 1 -0.000002109 0.000001286 0.000000683 48 1 -0.000001309 0.000001133 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003864 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002929 RMS 0.000000638 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 3.92D-10 DEPred=-3.55D-11 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00187 0.00199 0.00301 0.00417 Eigenvalues --- 0.00519 0.00595 0.00712 0.00934 0.01276 Eigenvalues --- 0.01413 0.01528 0.01624 0.01666 0.01816 Eigenvalues --- 0.01893 0.01937 0.01995 0.02022 0.02052 Eigenvalues --- 0.02127 0.02148 0.02217 0.02245 0.02284 Eigenvalues --- 0.02343 0.02404 0.02515 0.02594 0.02912 Eigenvalues --- 0.03274 0.03325 0.03746 0.03774 0.04328 Eigenvalues --- 0.04543 0.04742 0.04846 0.05027 0.05183 Eigenvalues --- 0.05325 0.05605 0.05659 0.06332 0.06754 Eigenvalues --- 0.07124 0.07773 0.08044 0.08682 0.10091 Eigenvalues --- 0.11040 0.11429 0.12351 0.13026 0.13093 Eigenvalues --- 0.13492 0.13948 0.14091 0.14742 0.14843 Eigenvalues --- 0.15163 0.15303 0.15775 0.15893 0.16091 Eigenvalues --- 0.16819 0.17010 0.18258 0.18532 0.19257 Eigenvalues --- 0.19586 0.19951 0.20296 0.20508 0.21223 Eigenvalues --- 0.21823 0.21954 0.22465 0.22783 0.23105 Eigenvalues --- 0.23434 0.23716 0.24456 0.24964 0.25845 Eigenvalues --- 0.27388 0.27583 0.28889 0.29166 0.30054 Eigenvalues --- 0.30214 0.31084 0.31538 0.32255 0.32984 Eigenvalues --- 0.33734 0.34144 0.34405 0.34608 0.34813 Eigenvalues --- 0.35068 0.35318 0.35451 0.35533 0.35624 Eigenvalues --- 0.35735 0.35827 0.36068 0.36125 0.36551 Eigenvalues --- 0.36656 0.36949 0.37713 0.38097 0.38655 Eigenvalues --- 0.39463 0.41700 0.42448 0.42986 0.43359 Eigenvalues --- 0.44150 0.44838 0.45211 0.45568 0.46429 Eigenvalues --- 0.46725 0.47737 0.48470 0.49173 0.50156 Eigenvalues --- 0.50338 0.51161 0.51387 0.53623 0.58087 Eigenvalues --- 0.61114 0.63881 1.26522 Eigenvalue 1 is 1.85D-06 Eigenvector: D15 D123 D42 D14 D70 1 0.23732 0.19537 -0.17465 0.17416 0.17282 D43 D39 D121 D16 D45 1 -0.16241 -0.15554 0.15453 0.14998 -0.14876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-2.05656689D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05487 0.85100 0.04262 -0.01847 0.06998 Iteration 1 RMS(Cart)= 0.00010648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49652 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93583 0.00000 0.00000 0.00000 0.00001 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 0.00000 -0.00001 0.00000 -0.00001 2.90168 R24 2.84675 0.00000 -0.00001 0.00000 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64511 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 -0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63589 0.00000 -0.00001 0.00000 -0.00001 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86166 0.00000 0.00001 0.00000 0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A5 2.25650 0.00000 0.00000 0.00000 0.00001 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92899 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85948 0.00000 -0.00001 0.00000 -0.00001 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 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0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00649 0.00000 0.00001 0.00000 0.00001 0.00650 D92 -3.13118 0.00000 -0.00001 0.00000 -0.00001 -3.13118 D93 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00001 0.00000 0.00001 -3.13537 D99 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02668 0.00000 0.00001 0.00000 0.00001 0.02669 D103 0.00160 0.00000 0.00000 0.00000 -0.00001 0.00159 D104 3.13757 0.00000 0.00001 0.00000 0.00001 3.13758 D105 -0.02269 0.00000 -0.00001 0.00000 -0.00001 -0.02269 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13281 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00351 0.00000 -0.00001 0.00000 -0.00001 0.00350 D112 -3.13615 0.00000 -0.00001 0.00000 -0.00002 -3.13616 D113 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D114 0.00030 0.00000 0.00001 0.00000 0.00001 0.00030 D115 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D116 3.13994 0.00000 0.00001 0.00000 0.00001 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14024 0.00000 -0.00001 0.00000 -0.00001 -3.14025 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00001 3.13189 D122 0.00083 0.00000 -0.00001 0.00000 0.00000 0.00082 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-3.886226D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992575 7.929236 6.676422 2 9 0 -2.010205 10.812066 2.836359 3 9 0 2.406604 9.473001 -0.004679 4 8 0 1.072763 8.393396 4.466304 5 7 0 1.119691 11.166046 5.085614 6 7 0 2.149040 10.902405 5.922017 7 7 0 2.709424 12.540067 4.466590 8 7 0 -0.511089 7.358971 6.486019 9 7 0 3.787745 4.282297 11.980728 10 6 0 3.073344 11.750886 5.511989 11 6 0 1.474214 12.137628 4.226547 12 6 0 -0.104088 10.395675 5.143561 13 6 0 -0.064837 9.168868 4.191191 14 6 0 -1.365203 8.318842 4.371057 15 6 0 -1.373259 7.103139 3.433096 16 6 0 -1.498677 7.859547 5.799542 17 6 0 -2.208923 7.238164 8.040441 18 6 0 -0.890678 7.009083 7.765406 19 6 0 2.996800 4.745344 11.270066 20 6 0 0.109855 6.431291 8.681861 21 6 0 -0.108055 6.401629 10.064629 22 6 0 0.832809 5.846568 10.917018 23 6 0 2.017081 5.317955 10.390778 24 6 0 2.250663 5.350237 9.011758 25 6 0 1.300426 5.904122 8.168155 26 6 0 0.060051 9.652960 2.749175 27 6 0 1.185039 9.327081 1.993787 28 6 0 1.309000 9.802150 0.698346 29 6 0 0.347643 10.602836 0.104270 30 6 0 -0.780352 10.934244 0.846561 31 6 0 -0.902599 10.458349 2.140690 32 1 0 4.042203 11.806808 5.987659 33 1 0 0.810127 12.515936 3.462781 34 1 0 0.910087 7.951511 5.318844 35 1 0 -2.220227 8.956011 4.134773 36 1 0 -2.757183 7.025053 8.945909 37 1 0 -1.010846 6.829946 10.485969 38 1 0 0.658610 5.829020 11.986663 39 1 0 3.169329 4.941180 8.607107 40 1 0 1.475277 5.925665 7.099003 41 1 0 1.959302 8.707843 2.426209 42 1 0 0.479447 10.957114 -0.910794 43 1 0 -1.564420 11.557508 0.433592 44 1 0 -0.943998 11.046216 4.897759 45 1 0 -0.211434 10.060695 6.175617 46 1 0 -0.493086 6.482660 3.614036 47 1 0 -2.269036 6.500639 3.600152 48 1 0 -1.365167 7.425122 2.389382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901208 0.000000 3 F 8.727626 5.419667 0.000000 4 O 4.650488 4.243980 4.788984 0.000000 5 N 5.469766 3.870490 5.516668 2.841361 0.000000 6 N 5.987075 5.179649 6.102070 3.093962 1.352271 7 N 7.658714 5.283799 5.430547 4.457974 2.190519 8 N 2.553278 5.243208 7.423693 2.767286 4.372002 9 N 9.349256 12.644113 13.133962 8.985480 10.101837 10 C 7.263353 5.820898 6.005575 4.045804 2.083410 11 C 6.607923 3.978808 5.086537 3.773316 1.344490 12 C 4.095893 3.021563 5.801662 2.419251 1.447226 13 C 4.035432 2.884463 4.879123 1.403986 2.488336 14 C 2.848655 2.997914 5.891153 2.440964 3.846018 15 C 3.718035 3.810241 5.632221 2.952169 5.045079 16 C 1.733640 4.214200 7.179376 2.945304 4.277672 17 C 1.718209 6.316228 9.540522 4.987833 5.936239 18 C 2.539791 6.325466 8.793020 4.081115 5.338840 19 C 8.192152 11.532676 12.240055 7.956217 9.110236 20 C 3.986314 7.606296 9.485940 4.748471 6.030810 21 C 4.704678 8.678596 10.823484 6.058276 6.999830 22 C 6.078958 9.901311 11.615133 6.939425 7.898381 23 C 6.761057 10.172194 11.201860 6.741622 7.946712 24 C 6.292581 9.280200 9.915525 5.595482 7.107555 25 C 4.975562 7.967198 8.986420 4.466768 6.101030 26 C 5.264316 2.374255 3.622487 2.358096 2.978457 27 C 6.429114 3.622801 2.346781 2.645320 3.597979 28 C 7.599259 4.075309 1.344366 4.029628 4.598278 29 C 7.842090 3.614904 2.351110 4.943153 5.072183 30 C 6.921797 2.342384 3.607842 4.795047 4.651178 31 C 5.597970 1.354939 4.065015 3.684368 3.641849 32 H 8.062138 6.895785 6.635507 4.773204 3.124955 33 H 6.769479 3.354079 4.881749 4.251044 2.133452 34 H 4.132105 4.782637 5.735364 0.973936 3.229793 35 H 2.847941 2.274847 6.229760 3.357117 4.116236 36 H 2.454288 7.226759 10.619330 6.050430 6.861476 37 H 4.432645 8.681735 11.345413 6.559128 7.246018 38 H 6.777959 10.755528 12.654105 7.956340 8.736185 39 H 7.115131 9.726068 9.761251 5.784431 7.439818 40 H 4.914730 7.361768 7.994577 3.630815 5.625101 41 H 6.572033 4.511425 2.587424 2.246512 3.717545 42 H 8.876307 4.501173 2.595683 5.986473 6.034109 43 H 7.360497 2.554936 4.506250 5.764469 5.385072 44 H 4.132297 2.332593 6.142918 3.360198 2.075683 45 H 3.539586 3.866624 6.737624 2.711236 2.044945 46 H 4.209303 4.652976 5.517739 2.613265 5.167271 47 H 3.468117 4.386202 6.609944 3.937051 5.954501 48 H 4.613165 3.476672 4.914428 3.345842 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466577 6.426006 0.000000 9 N 9.122454 11.216765 7.624810 0.000000 10 C 1.319993 1.359449 5.752027 9.906300 0.000000 11 C 2.203584 1.321106 5.646433 11.277676 2.087857 12 C 2.437079 3.601743 3.345058 9.963263 3.473963 13 C 3.301842 4.374626 2.956536 9.969848 4.273115 14 C 4.629274 5.867746 2.474657 10.037613 5.725501 15 C 5.747672 6.877252 3.182629 10.375699 6.759855 16 C 4.751823 6.433672 1.302750 8.885383 6.010706 17 C 6.075049 8.066766 2.305095 7.760350 7.393246 18 C 5.272184 7.377987 1.379616 6.862357 6.578454 19 C 8.199374 10.350245 6.482548 1.159762 9.068568 20 C 5.636123 7.864058 2.463308 5.387724 6.865017 21 C 6.520176 8.772493 3.726311 4.831176 7.711186 22 C 7.228000 9.483281 4.871055 3.508571 8.312359 23 C 7.153552 9.366655 5.079816 2.595339 8.142535 24 C 6.354793 8.518372 4.247545 3.509687 7.341219 25 C 5.545098 7.728041 2.868406 4.832472 6.662065 26 C 3.998989 4.278326 4.421831 11.311998 4.595038 27 C 4.340730 4.331487 5.189457 11.487512 4.671004 28 C 5.403977 4.863850 6.540566 12.802543 5.484674 29 C 6.097618 5.325477 7.210187 13.886460 6.163675 30 C 5.860256 5.278429 6.682706 13.750839 6.106071 31 C 4.879357 4.773895 5.351758 12.528739 5.370702 32 H 2.099124 2.151191 6.384676 9.622884 1.080776 33 H 3.231719 2.148382 6.122081 12.215337 3.147492 34 H 3.256777 5.001879 1.932134 8.131712 4.376327 35 H 5.106191 6.103852 3.316632 10.931530 6.142471 36 H 6.946136 8.964567 3.347760 7.718091 8.253506 37 H 6.884726 9.092788 4.065615 5.634829 8.101650 38 H 8.046151 10.285693 5.828039 3.490540 9.100596 39 H 6.617167 8.665937 4.887761 3.492547 7.480713 40 H 5.158216 7.225166 2.525027 5.646186 6.245449 41 H 4.131922 4.405880 4.940075 10.687259 4.474735 42 H 7.034049 6.032810 8.284964 14.889237 6.972125 43 H 6.658961 5.957872 7.441042 14.659834 6.880144 44 H 3.261391 3.970514 4.038039 10.876969 4.124667 45 H 2.518854 4.195172 2.735956 9.114967 3.753254 46 H 5.642849 6.904715 3.002753 9.652391 6.638965 47 H 6.654772 7.874672 3.486451 10.575430 7.730540 48 H 6.076236 6.861467 4.185243 11.332421 6.939978 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344169 1.553578 0.000000 14 C 4.760913 2.549589 1.563921 0.000000 15 C 5.838128 3.921387 2.560061 1.535503 0.000000 16 C 5.441908 2.967681 2.521311 1.506431 2.487558 17 C 7.219144 4.774109 4.810556 3.917156 4.684463 18 C 6.664699 4.354515 4.256959 3.669094 4.360119 19 C 10.323531 8.892458 8.891100 8.910291 9.277645 20 C 7.367061 5.318053 5.262221 4.931701 5.495502 21 C 8.335974 6.337928 6.492824 6.137825 6.787495 22 C 9.206044 7.409788 7.555144 7.334371 7.902834 23 C 9.208712 7.603675 7.589387 7.528758 7.942960 24 C 8.340850 6.779693 6.571252 6.589628 6.879458 25 C 7.377199 5.594183 5.323415 5.230144 5.568394 26 C 3.218083 2.512300 1.526221 2.538055 3.003950 27 C 3.601112 3.567187 2.532944 3.629283 3.682719 28 C 4.234377 4.702023 3.806368 4.779160 4.685940 29 C 4.540695 5.063737 4.350784 5.133804 5.127423 30 C 4.237393 4.383103 3.849034 4.427691 4.660372 31 C 3.580505 3.107858 2.563037 3.125065 3.626192 32 H 3.131378 4.460441 5.201327 6.634708 7.614297 33 H 1.080494 2.855927 3.535394 4.813795 5.836645 34 H 4.362903 2.652021 1.924588 2.492023 3.080495 35 H 4.876474 2.751059 2.166610 1.092191 2.154726 36 H 8.143434 5.732177 5.869584 4.953864 5.684404 37 H 8.574810 6.486752 6.781572 6.303532 7.067460 38 H 10.034099 8.262209 8.511601 8.263927 8.883433 39 H 8.593694 7.243130 6.916176 7.065034 7.216617 40 H 6.843938 5.128268 4.620139 4.608396 4.789517 41 H 3.903838 3.806621 2.724857 3.871187 3.833387 42 H 5.364275 6.108268 5.433628 6.185561 6.095492 43 H 4.894522 5.066186 4.698287 5.102184 5.373544 44 H 2.736687 1.090445 2.190114 2.809519 4.228163 45 H 3.309673 1.090355 2.180549 2.760738 4.197428 46 H 6.018646 4.219295 2.780686 2.169155 1.091988 47 H 6.795582 4.715974 3.511020 2.171882 1.092396 48 H 5.800428 4.242641 2.824539 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613938 5.702599 0.000000 20 C 3.596534 2.537557 1.474720 4.227963 0.000000 21 C 4.717025 3.034926 2.503583 3.719742 1.400147 22 C 5.972979 4.411730 3.775514 2.453608 2.420845 23 C 6.316620 5.202921 4.267031 1.435577 2.792387 24 C 5.538277 4.939193 3.764729 2.454093 2.420861 25 C 4.155597 3.756529 2.486782 3.720525 1.399736 26 C 3.866614 6.243155 5.749482 10.262298 6.751178 27 C 4.882598 7.241864 6.556928 10.503530 7.366951 28 C 6.138318 8.535582 7.910951 11.839815 8.748552 29 C 6.585640 8.991099 8.552281 12.884225 9.541143 30 C 5.873821 8.213022 7.955468 12.697197 9.080803 31 C 4.527281 6.847126 6.598106 11.453787 7.747850 32 H 6.805704 8.010181 7.107170 8.880370 7.184586 33 H 5.698507 7.610816 7.192409 11.230198 8.046868 34 H 2.457981 4.200497 3.180659 7.074667 3.776417 35 H 2.119982 4.266775 4.328941 9.790786 5.699080 36 H 3.489963 1.079758 2.208547 6.611134 2.939759 37 H 4.822930 2.753658 2.729101 4.584932 2.160949 38 H 6.859840 5.077509 4.648855 2.674882 3.403759 39 H 6.179771 5.875614 4.633394 2.675718 3.403880 40 H 3.777949 4.022721 2.686193 4.594122 2.150692 41 H 4.904752 7.145184 6.286112 9.746364 6.909148 42 H 7.650915 10.058953 9.630194 13.903111 10.613139 43 H 6.517105 8.771333 8.654340 13.588211 9.854707 44 H 3.357937 5.096837 4.952241 9.789646 6.060328 45 H 2.577495 3.928640 3.507298 8.031135 4.422337 46 H 2.771906 4.807072 4.203459 8.591412 5.103825 47 H 2.697666 4.501525 4.416756 9.467718 5.611391 48 H 3.440310 5.716760 5.412934 10.250586 6.539012 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414114 2.788947 2.407746 1.386147 0.000000 26 C 8.007202 9.044304 9.000907 7.907727 6.705047 27 C 8.681524 9.584472 9.342101 8.136508 7.060651 28 C 10.064733 10.967891 10.702925 9.477292 8.425719 29 C 10.819730 11.822563 11.684572 10.514496 9.381468 30 C 10.294142 11.397405 11.421926 10.345947 9.123458 31 C 8.937398 10.064994 10.149489 9.124003 7.869221 32 H 7.941176 8.373963 8.098999 7.351333 6.863935 33 H 9.045010 10.002331 10.063041 9.176793 8.130007 34 H 5.095216 5.981330 5.821130 4.711834 3.530260 35 H 6.793330 8.061546 8.386169 7.534948 6.162564 36 H 2.942461 4.261707 5.272137 5.280896 4.280839 37 H 1.084442 2.133518 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407921 3.872800 39 H 3.872793 3.408040 2.156644 1.083982 2.147728 40 H 3.395353 3.872501 3.390965 2.142655 1.083569 41 H 8.242454 9.030488 8.656156 7.397828 6.423777 42 H 11.897795 12.889518 12.723598 11.533920 10.422766 43 H 11.020934 12.176362 12.284329 11.254777 9.999579 44 H 6.997681 8.150145 8.470786 7.718486 6.494156 45 H 5.340774 6.428856 6.725135 6.024452 4.851085 46 H 6.462582 7.449574 7.319952 6.160027 4.928629 47 H 6.816826 7.974070 8.116782 7.143990 5.827825 48 H 7.844570 8.946703 8.938796 7.825294 6.543167 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824977 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384265 32 H 5.566361 5.501223 6.282188 7.050787 7.102767 33 H 3.044418 3.530906 3.905843 3.892742 3.446155 34 H 3.196982 3.608850 4.993296 5.876875 5.635210 35 H 2.757769 4.039475 4.998042 5.054794 4.098656 36 H 7.296726 8.316998 9.605644 10.030705 9.208098 37 H 8.305071 9.120019 10.488719 11.129234 10.479340 38 H 10.015587 10.600526 11.984777 12.809266 12.338387 39 H 8.135346 8.179826 9.467754 10.597854 10.570850 40 H 5.900559 6.141425 7.484864 8.489627 8.322665 41 H 2.145858 1.081632 2.146139 3.402917 3.867538 42 H 3.907951 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750580 3.990147 4.925319 4.984220 4.056047 45 H 3.461280 4.469456 5.690260 6.121090 5.430064 46 H 3.332379 3.678593 4.771559 5.477329 5.249575 47 H 4.010728 4.743397 5.667697 5.991345 5.427273 48 H 2.669074 3.205853 3.957402 4.272391 3.877659 31 32 33 34 35 31 C 0.000000 32 H 6.408478 0.000000 33 H 2.985803 4.162234 0.000000 34 H 4.435170 5.012063 4.928381 0.000000 35 H 2.823035 7.125887 4.723101 3.494269 0.000000 36 H 7.844616 8.823156 8.540503 5.240496 5.211905 37 H 9.100588 8.398646 9.218003 5.625572 6.805912 38 H 10.991417 9.119797 10.834868 7.002001 8.928492 39 H 9.425195 7.400018 9.455520 4.997893 8.072668 40 H 7.126316 6.512452 7.556203 2.755441 5.623736 41 H 3.366938 5.160038 4.110555 3.168632 4.522084 42 H 3.386794 7.810498 4.654829 6.930187 6.062211 43 H 2.135496 7.895825 3.966491 6.556836 4.571281 44 H 2.819349 5.160289 2.701146 3.632099 2.565125 45 H 4.112964 4.601920 3.798852 2.537819 3.069303 46 H 4.259642 7.385762 6.174274 2.651941 3.061315 47 H 4.434032 8.584134 6.758987 3.894324 2.513375 48 H 3.078357 7.834948 5.639191 3.746414 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726979 2.457849 0.000000 39 H 6.291332 4.956957 4.302716 0.000000 40 H 4.746939 4.297682 4.956360 2.472530 0.000000 41 H 8.220918 8.792497 10.068848 7.338625 5.459835 42 H 11.094659 12.212317 13.880701 11.576587 9.511256 43 H 9.717272 11.122346 13.085523 11.532153 9.240407 44 H 5.987062 7.000678 8.946511 8.243191 6.076052 45 H 4.834302 5.445726 7.241016 6.599328 4.560275 46 H 5.818005 6.900155 8.476705 6.381239 4.041001 47 H 5.393553 7.007565 8.908185 7.554955 5.156786 48 H 6.714596 8.126161 9.937355 8.086515 5.700616 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518975 0.000000 44 H 4.472773 5.981088 4.535982 0.000000 45 H 4.538763 7.176218 6.086204 1.772237 0.000000 46 H 3.518036 6.437441 6.084165 4.762070 4.409462 47 H 4.912100 6.911075 6.007954 4.909356 4.851881 48 H 3.563540 5.173850 4.576181 4.425116 4.755304 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729780 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5055469264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4630924903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000043 0.000045 -0.000054 Rot= 1.000000 -0.000002 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3245 385. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3663 3556. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000001621 0.000000975 2 9 0.000000249 0.000001852 0.000001293 3 9 -0.000001203 -0.000000204 -0.000000585 4 8 -0.000000185 -0.000000289 -0.000000214 5 7 0.000001569 -0.000000232 0.000000153 6 7 0.000001733 -0.000001072 0.000000073 7 7 0.000001882 -0.000001193 -0.000000101 8 7 -0.000000477 0.000000384 -0.000000117 9 7 -0.000000050 -0.000003071 -0.000001801 10 6 0.000001533 -0.000001450 -0.000000277 11 6 0.000001287 -0.000000346 0.000000059 12 6 0.000000787 0.000000248 0.000000376 13 6 -0.000000313 0.000000411 0.000000355 14 6 -0.000000588 0.000001142 0.000000556 15 6 -0.000001363 0.000001205 0.000000422 16 6 -0.000000008 0.000001037 0.000000491 17 6 0.000000007 0.000000822 0.000000628 18 6 0.000000021 0.000000183 0.000000228 19 6 -0.000000205 -0.000002315 -0.000001711 20 6 0.000000017 -0.000000428 -0.000000548 21 6 0.000000327 -0.000000563 0.000000169 22 6 0.000000280 -0.000001217 -0.000000567 23 6 0.000000057 -0.000001856 -0.000000962 24 6 -0.000000570 -0.000001686 -0.000001274 25 6 -0.000000453 -0.000001052 -0.000000928 26 6 -0.000000406 0.000000566 0.000000256 27 6 -0.000000619 0.000000136 -0.000000173 28 6 -0.000001144 0.000000432 0.000000037 29 6 -0.000000560 0.000000933 0.000000301 30 6 -0.000000138 0.000001476 0.000000505 31 6 0.000000044 0.000001056 0.000000913 32 1 0.000001886 -0.000002158 -0.000000657 33 1 0.000001541 0.000000091 0.000000549 34 1 -0.000000367 -0.000000330 -0.000000317 35 1 -0.000000191 0.000001545 0.000000961 36 1 0.000000392 0.000001063 0.000000806 37 1 0.000000726 -0.000000144 0.000000123 38 1 0.000000654 -0.000001320 -0.000000610 39 1 -0.000000836 -0.000002065 -0.000001619 40 1 -0.000000864 -0.000000872 -0.000000818 41 1 -0.000000912 -0.000000319 -0.000000533 42 1 -0.000000818 0.000001022 0.000000436 43 1 -0.000000100 0.000001897 0.000001139 44 1 0.000001202 0.000000803 0.000000893 45 1 0.000001089 0.000000185 0.000000425 46 1 -0.000001747 0.000000799 -0.000000118 47 1 -0.000001671 0.000001811 0.000000502 48 1 -0.000001635 0.000001459 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000000981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000318 RMS 0.000000064 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -4.35D-10 DEPred=-3.89D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00006 0.00255 0.00390 0.00474 Eigenvalues --- 0.00762 0.00868 0.00928 0.01212 0.01266 Eigenvalues --- 0.01368 0.01631 0.01649 0.01795 0.01861 Eigenvalues --- 0.01930 0.01972 0.01990 0.02015 0.02117 Eigenvalues --- 0.02169 0.02201 0.02220 0.02257 0.02356 Eigenvalues --- 0.02439 0.02463 0.02622 0.02743 0.02967 Eigenvalues --- 0.03246 0.03333 0.03716 0.03943 0.04153 Eigenvalues --- 0.04460 0.04774 0.04911 0.05153 0.05379 Eigenvalues --- 0.05604 0.05771 0.06006 0.06590 0.06848 Eigenvalues --- 0.07561 0.08044 0.08371 0.09254 0.10666 Eigenvalues --- 0.10946 0.11976 0.12083 0.12753 0.13178 Eigenvalues --- 0.13460 0.14102 0.14370 0.14678 0.14973 Eigenvalues --- 0.15387 0.15505 0.15750 0.15889 0.15958 Eigenvalues --- 0.16555 0.17478 0.17899 0.18361 0.19244 Eigenvalues --- 0.19737 0.20128 0.20512 0.21104 0.21443 Eigenvalues --- 0.21850 0.21990 0.22218 0.22976 0.23442 Eigenvalues --- 0.23885 0.24582 0.25031 0.25635 0.26016 Eigenvalues --- 0.27582 0.27976 0.28032 0.28870 0.30295 Eigenvalues --- 0.30721 0.31703 0.32080 0.32584 0.33098 Eigenvalues --- 0.33999 0.34253 0.34391 0.34619 0.34776 Eigenvalues --- 0.35191 0.35291 0.35478 0.35585 0.35617 Eigenvalues --- 0.35812 0.35978 0.36087 0.36541 0.36760 Eigenvalues --- 0.37096 0.37414 0.38210 0.38453 0.39213 Eigenvalues --- 0.40048 0.41597 0.42258 0.42947 0.43239 Eigenvalues --- 0.44586 0.44880 0.45627 0.46651 0.47234 Eigenvalues --- 0.47582 0.48434 0.49129 0.49427 0.50783 Eigenvalues --- 0.52288 0.53030 0.53727 0.55055 0.60882 Eigenvalues --- 0.63437 0.64830 1.25653 Eigenvalue 1 is 2.47D-06 Eigenvector: D18 D19 D15 D16 D17 1 -0.27401 -0.27038 -0.23595 -0.23232 -0.19351 D51 D109 D14 D53 D111 1 -0.18653 -0.16448 -0.15545 -0.15032 -0.14379 Eigenvalue 2 is 5.59D-05 Eigenvector: D32 D63 D30 D65 D67 1 -0.23492 0.21568 -0.21401 0.20105 0.19778 D18 D38 D19 D35 D31 1 -0.19228 -0.19096 -0.18900 -0.18247 -0.18063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-2.61277837D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45630 0.03049 0.16395 -0.00520 0.35446 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92740 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14566 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 A65 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A71 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07596 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A77 2.11890 0.00000 0.00000 0.00000 0.00000 2.11890 A78 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A79 2.11852 0.00000 0.00000 0.00000 0.00000 2.11853 A80 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A81 2.08395 0.00000 0.00000 0.00000 0.00000 2.08395 A82 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14225 0.00000 0.00000 0.00000 0.00000 3.14225 D1 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D2 3.12788 0.00000 0.00000 0.00000 0.00000 3.12787 D3 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D4 -3.11271 0.00000 0.00000 0.00000 0.00000 -3.11271 D5 1.25630 0.00000 0.00001 0.00000 0.00000 1.25631 D6 -0.85773 0.00000 0.00000 0.00000 0.00000 -0.85772 D7 -2.95833 0.00000 0.00000 0.00000 0.00000 -2.95832 D8 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D9 3.08616 0.00000 0.00000 0.00000 0.00000 3.08616 D10 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D11 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D12 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08078 D13 0.06775 0.00000 0.00000 0.00000 0.00000 0.06775 D14 -1.58727 0.00000 -0.00001 0.00000 -0.00001 -1.58728 D15 2.55415 0.00000 -0.00001 0.00000 -0.00001 2.55415 D16 0.51009 0.00000 -0.00001 0.00000 -0.00001 0.51008 D17 1.48037 0.00000 -0.00001 0.00000 -0.00001 1.48036 D18 -0.66139 0.00000 -0.00001 0.00000 -0.00001 -0.66140 D19 -2.70546 0.00000 -0.00001 0.00000 -0.00001 -2.70547 D20 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D24 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D25 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D26 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D27 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D28 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D29 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D30 0.94804 0.00000 -0.00001 0.00000 -0.00001 0.94803 D31 3.07058 0.00000 -0.00001 0.00000 -0.00001 3.07057 D32 -1.09640 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2.04277 D51 -1.06638 0.00000 0.00000 0.00000 0.00000 -1.06638 D52 -2.13159 0.00000 0.00000 0.00000 0.00000 -2.13159 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00616 0.00000 0.00000 0.00000 0.00000 1.00616 D55 3.10290 0.00000 0.00000 0.00000 0.00000 3.10290 D56 -1.08932 0.00000 0.00000 0.00000 0.00000 -1.08932 D57 -1.13239 0.00000 0.00000 0.00000 0.00000 -1.13239 D58 0.96435 0.00000 0.00000 0.00000 0.00000 0.96435 D59 3.05531 0.00000 0.00000 0.00000 0.00000 3.05532 D60 3.08409 0.00000 0.00000 0.00000 0.00000 3.08410 D61 -1.10235 0.00000 0.00000 0.00001 0.00000 -1.10235 D62 0.98861 0.00000 0.00000 0.00000 0.00000 0.98862 D63 2.36905 0.00000 0.00000 0.00001 0.00000 2.36905 D64 -0.78771 0.00000 0.00000 0.00000 0.00000 -0.78771 D65 -1.76546 0.00000 0.00000 0.00001 0.00000 -1.76546 D66 1.36096 0.00000 0.00000 0.00000 0.00000 1.36096 D67 0.30904 0.00000 0.00000 0.00001 0.00000 0.30905 D68 -2.84772 0.00000 0.00000 0.00000 0.00000 -2.84772 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D71 3.10412 0.00000 0.00000 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02656 D73 2.83222 0.00000 -0.00001 0.00001 0.00000 2.83222 D74 -0.30737 0.00000 0.00000 0.00000 0.00000 -0.30737 D75 -0.32079 0.00000 -0.00001 0.00000 0.00000 -0.32079 D76 2.82281 0.00000 0.00000 0.00000 0.00000 2.82281 D77 3.13208 0.00000 0.00000 0.00000 0.00000 3.13208 D78 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02836 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D94 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D110 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D114 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D115 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.651852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992575 7.929231 6.676417 2 9 0 -2.010211 10.812065 2.836358 3 9 0 2.406595 9.473004 -0.004686 4 8 0 1.072762 8.393399 4.466301 5 7 0 1.119695 11.166040 5.085620 6 7 0 2.149034 10.902398 5.922036 7 7 0 2.709442 12.540047 4.466605 8 7 0 -0.511088 7.358973 6.486016 9 7 0 3.787749 4.282313 11.980735 10 6 0 3.073347 11.750872 5.512013 11 6 0 1.474232 12.137615 4.226550 12 6 0 -0.104089 10.395676 5.143559 13 6 0 -0.064838 9.168869 4.191189 14 6 0 -1.365204 8.318845 4.371055 15 6 0 -1.373260 7.103142 3.433093 16 6 0 -1.498676 7.859548 5.799538 17 6 0 -2.208923 7.238157 8.040436 18 6 0 -0.890676 7.009082 7.765403 19 6 0 2.996803 4.745355 11.270070 20 6 0 0.109857 6.431293 8.681859 21 6 0 -0.108055 6.401630 10.064627 22 6 0 0.832810 5.846571 10.917017 23 6 0 2.017084 5.317961 10.390779 24 6 0 2.250667 5.350244 9.011758 25 6 0 1.300430 5.904127 8.168154 26 6 0 0.060047 9.652962 2.749173 27 6 0 1.185035 9.327085 1.993783 28 6 0 1.308992 9.802153 0.698342 29 6 0 0.347634 10.602838 0.104267 30 6 0 -0.780360 10.934242 0.846558 31 6 0 -0.902605 10.458349 2.140689 32 1 0 4.042201 11.806790 5.987693 33 1 0 0.810156 12.515923 3.462777 34 1 0 0.910085 7.951510 5.318840 35 1 0 -2.220229 8.956013 4.134772 36 1 0 -2.757184 7.025042 8.945902 37 1 0 -1.010847 6.829946 10.485965 38 1 0 0.658608 5.829022 11.986662 39 1 0 3.169336 4.941191 8.607110 40 1 0 1.475282 5.925671 7.099003 41 1 0 1.959300 8.707847 2.426204 42 1 0 0.479436 10.957113 -0.910798 43 1 0 -1.564433 11.557501 0.433587 44 1 0 -0.943994 11.046221 4.897754 45 1 0 -0.211440 10.060696 6.175615 46 1 0 -0.493089 6.482663 3.614033 47 1 0 -2.269039 6.500646 3.600148 48 1 0 -1.365168 7.425127 2.389379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901206 0.000000 3 F 8.727623 5.419667 0.000000 4 O 4.650487 4.243982 4.788986 0.000000 5 N 5.469765 3.870502 5.516674 2.841355 0.000000 6 N 5.987065 5.179660 6.102093 3.093962 1.352271 7 N 7.658713 5.283819 5.430553 4.457961 2.190518 8 N 2.553277 5.243207 7.423693 2.767285 4.371993 9 N 9.349257 12.644114 13.133971 8.985483 10.101823 10 C 7.263345 5.820914 6.005598 4.045798 2.083410 11 C 6.607927 3.978826 5.086532 3.773303 1.344490 12 C 4.095894 3.021565 5.801663 2.419250 1.447226 13 C 4.035430 2.884464 4.879124 1.403986 2.488336 14 C 2.848654 2.997912 5.891151 2.440965 3.846017 15 C 3.718031 3.810237 5.632218 2.952170 5.045078 16 C 1.733640 4.214197 7.179373 2.945303 4.277666 17 C 1.718209 6.316227 9.540521 4.987833 5.936236 18 C 2.539792 6.325466 8.793020 4.081114 5.338832 19 C 8.192153 11.532678 12.240063 7.956219 9.110223 20 C 3.986314 7.606295 9.485941 4.748470 6.030799 21 C 4.704677 8.678594 10.823487 6.058277 6.999820 22 C 6.078958 9.901310 11.615138 6.939427 7.898370 23 C 6.761057 10.172195 11.201865 6.741624 7.946700 24 C 6.292581 9.280201 9.915530 5.595483 7.107542 25 C 4.975562 7.967198 8.986423 4.466768 6.101017 26 C 5.264313 2.374255 3.622487 2.358097 2.978462 27 C 6.429112 3.622802 2.346781 2.645321 3.597983 28 C 7.599256 4.075309 1.344366 4.029629 4.598285 29 C 7.842086 3.614904 2.351110 4.943155 5.072194 30 C 6.921795 2.342385 3.607841 4.795049 4.651192 31 C 5.597967 1.354940 4.065015 3.684368 3.641860 32 H 8.062125 6.895801 6.635538 4.773200 3.124954 33 H 6.769489 3.354102 4.881729 4.251027 2.133452 34 H 4.132102 4.782637 5.735366 0.973936 3.229788 35 H 2.847939 2.274844 6.229759 3.357117 4.116239 36 H 2.454288 7.226758 10.619330 6.050431 6.861475 37 H 4.432644 8.681733 11.345415 6.559128 7.246010 38 H 6.777958 10.755527 12.654110 7.956342 8.736175 39 H 7.115132 9.726070 9.761257 5.784432 7.439803 40 H 4.914731 7.361769 7.994580 3.630815 5.625089 41 H 6.572033 4.511427 2.587424 2.246514 3.717545 42 H 8.876303 4.501173 2.595682 5.986474 6.034120 43 H 7.360493 2.554937 4.506249 5.764471 5.385090 44 H 4.132305 2.332595 6.142914 3.360197 2.075684 45 H 3.539583 3.866622 6.737627 2.711237 2.044944 46 H 4.209298 4.652973 5.517738 2.613266 5.167268 47 H 3.468110 4.386195 6.609940 3.937051 5.954498 48 H 4.613162 3.476668 4.914422 3.345842 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466563 6.425991 0.000000 9 N 9.122431 11.216732 7.624813 0.000000 10 C 1.319993 1.359450 5.752011 9.906266 0.000000 11 C 2.203585 1.321106 5.646424 11.277655 2.087858 12 C 2.437079 3.601743 3.345057 9.963262 3.473962 13 C 3.301845 4.374623 2.956534 9.969849 4.273116 14 C 4.629272 5.867744 2.474657 10.037617 5.725498 15 C 5.747672 6.877248 3.182629 10.375706 6.759853 16 C 4.751813 6.433664 1.302750 8.885387 6.010695 17 C 6.075036 8.066760 2.305095 7.760351 7.393233 18 C 5.272167 7.377974 1.379617 6.862359 6.578436 19 C 8.199352 10.350215 6.482551 1.159762 9.068536 20 C 5.636102 7.864038 2.463309 5.387726 6.864992 21 C 6.520155 8.772474 3.726312 4.831176 7.711160 22 C 7.227979 9.483259 4.871057 3.508571 8.312331 23 C 7.153531 9.366628 5.079818 2.595339 8.142505 24 C 6.354772 8.518343 4.247547 3.509690 7.341189 25 C 5.545078 7.728015 2.868408 4.832475 6.662037 26 C 3.999001 4.278331 4.421830 11.312001 4.595050 27 C 4.340746 4.331489 5.189456 11.487518 4.671018 28 C 5.403997 4.863859 6.540565 12.802549 5.484694 29 C 6.097640 5.325496 7.210186 13.886466 6.163701 30 C 5.860276 5.278453 6.682705 13.750844 6.106096 31 C 4.879371 4.773912 5.351755 12.528741 5.370720 32 H 2.099123 2.151191 6.384657 9.622840 1.080776 33 H 3.231719 2.148381 6.122075 12.215319 3.147492 34 H 3.256774 5.001866 1.932132 8.131716 4.376319 35 H 5.106190 6.103856 3.316632 10.931533 6.142473 36 H 6.946123 8.964563 3.347760 7.718091 8.253493 37 H 6.884705 9.092772 4.065615 5.634829 8.101627 38 H 8.046130 10.285672 5.828040 3.490540 9.100569 39 H 6.617147 8.665905 4.887763 3.492550 7.480681 40 H 5.158198 7.225140 2.525029 5.646188 6.245423 41 H 4.131936 4.405872 4.940076 10.687266 4.474742 42 H 7.034072 6.032832 8.284963 14.889242 6.972153 43 H 6.658984 5.957905 7.441040 14.659838 6.880175 44 H 3.261389 3.970517 4.038042 10.876970 4.124667 45 H 2.518849 4.195170 2.735954 9.114968 3.753251 46 H 5.642849 6.904707 3.002753 9.652399 6.638962 47 H 6.654769 7.874668 3.486452 10.575439 7.730536 48 H 6.076240 6.861466 4.185243 11.332429 6.939980 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344165 1.553578 0.000000 14 C 4.760912 2.549589 1.563920 0.000000 15 C 5.838125 3.921386 2.560060 1.535503 0.000000 16 C 5.441904 2.967680 2.521309 1.506431 2.487558 17 C 7.219144 4.774112 4.810556 3.917155 4.684461 18 C 6.664692 4.354515 4.256958 3.669094 4.360119 19 C 10.323512 8.892457 8.891101 8.910295 9.277652 20 C 7.367048 5.318051 5.262220 4.931703 5.495504 21 C 8.335963 6.337927 6.492823 6.137825 6.787496 22 C 9.206031 7.409788 7.555144 7.334373 7.902837 23 C 9.208695 7.603675 7.589388 7.528761 7.942965 24 C 8.340831 6.779692 6.571252 6.589632 6.879463 25 C 7.377182 5.594181 5.323415 5.230146 5.568398 26 C 3.218083 2.512300 1.526222 2.538053 3.003947 27 C 3.601106 3.567187 2.532945 3.629282 3.682718 28 C 4.234376 4.702023 3.806368 4.779157 4.685936 29 C 4.540703 5.063738 4.350785 5.133801 5.127419 30 C 4.237410 4.383106 3.849035 4.427689 4.660367 31 C 3.580518 3.107859 2.563038 3.125061 3.626188 32 H 3.131378 4.460440 5.201329 6.634705 7.614296 33 H 1.080493 2.855927 3.535388 4.813795 5.836642 34 H 4.362892 2.652022 1.924587 2.492022 3.080493 35 H 4.876480 2.751060 2.166610 1.092191 2.154725 36 H 8.143437 5.732181 5.869584 4.953863 5.684401 37 H 8.574803 6.486751 6.781571 6.303532 7.067460 38 H 10.034088 8.262209 8.511601 8.263928 8.883435 39 H 8.593672 7.243128 6.916177 7.065038 7.216624 40 H 6.843919 5.128266 4.620139 4.608399 4.789522 41 H 3.903824 3.806620 2.724858 3.871187 3.833387 42 H 5.364285 6.108269 5.433629 6.185558 6.095487 43 H 4.894547 5.066190 4.698289 5.102180 5.373537 44 H 2.736691 1.090445 2.190114 2.809522 4.228165 45 H 3.309673 1.090355 2.180548 2.760734 4.197425 46 H 6.018639 4.219294 2.780686 2.169155 1.091987 47 H 6.795578 4.715972 3.511018 2.171880 1.092396 48 H 5.800425 4.242640 2.824538 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365977 0.000000 19 C 7.735260 6.613938 5.702601 0.000000 20 C 3.596535 2.537556 1.474720 4.227964 0.000000 21 C 4.717026 3.034925 2.503583 3.719743 1.400147 22 C 5.972980 4.411731 3.775515 2.453608 2.420845 23 C 6.316622 5.202922 4.267031 1.435577 2.792388 24 C 5.538279 4.939193 3.764729 2.454095 2.420861 25 C 4.155600 3.756529 2.486782 3.720526 1.399737 26 C 3.866611 6.243154 5.749482 10.262301 6.751177 27 C 4.882596 7.241863 6.556929 10.503535 7.366952 28 C 6.138315 8.535581 7.910950 11.839820 8.748552 29 C 6.585637 8.991098 8.552280 12.884229 9.541143 30 C 5.873818 8.213022 7.955468 12.697201 9.080803 31 C 4.527278 6.847125 6.598105 11.453789 7.747849 32 H 6.805691 8.010162 7.107146 8.880328 7.184554 33 H 5.698507 7.610822 7.192407 11.230182 8.046860 34 H 2.457978 4.200496 3.180657 7.074670 3.776416 35 H 2.119981 4.266775 4.328941 9.790789 5.699080 36 H 3.489964 1.079758 2.208548 6.611134 2.939758 37 H 4.822930 2.753658 2.729101 4.584932 2.160949 38 H 6.859841 5.077509 4.648855 2.674882 3.403760 39 H 6.179773 5.875614 4.633395 2.675720 3.403881 40 H 3.777951 4.022721 2.686192 4.594124 2.150692 41 H 4.904752 7.145185 6.286113 9.746370 6.909150 42 H 7.650911 10.058951 9.630193 13.903116 10.613138 43 H 6.517101 8.771331 8.654339 13.588215 9.854707 44 H 3.357941 5.096846 4.952246 9.789648 6.060331 45 H 2.577491 3.928641 3.507297 8.031136 4.422336 46 H 2.771904 4.807068 4.203459 8.591419 5.103826 47 H 2.697664 4.501521 4.416756 9.467726 5.611394 48 H 3.440310 5.716758 5.412935 10.250592 6.539014 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407681 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007202 9.044305 9.000909 7.907729 6.705048 27 C 8.681526 9.584475 9.342105 8.136511 7.060653 28 C 10.064734 10.967894 10.702929 9.477296 8.425720 29 C 10.819731 11.822565 11.684576 10.514499 9.381470 30 C 10.294142 11.397407 11.421929 10.345949 9.123460 31 C 8.937397 10.064994 10.149490 9.124005 7.869221 32 H 7.941143 8.373926 8.098960 7.351296 6.863901 33 H 9.045005 10.002323 10.063028 9.176777 8.129993 34 H 5.095216 5.981332 5.821133 4.711835 3.530260 35 H 6.793330 8.061546 8.386171 7.534950 6.162566 36 H 2.942460 4.261706 5.272137 5.280895 4.280838 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242457 9.030492 8.656161 7.397832 6.423780 42 H 11.897795 12.889520 12.723601 11.533923 10.422767 43 H 11.020933 12.176363 12.284331 11.254779 9.999580 44 H 6.997685 8.150149 8.470789 7.718488 6.494158 45 H 5.340774 6.428857 6.725136 6.024453 4.851085 46 H 6.462583 7.449577 7.319957 6.160033 4.928634 47 H 6.816828 7.974073 8.116788 7.143997 5.827832 48 H 7.844572 8.946706 8.938801 7.825299 6.543171 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405832 1.385359 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786012 2.380964 1.390394 0.000000 31 C 1.394848 2.378988 2.720683 2.393948 1.384266 32 H 5.566375 5.501241 6.282215 7.050818 7.102796 33 H 3.044411 3.530888 3.905827 3.892738 3.446166 34 H 3.196982 3.608852 4.993296 5.876876 5.635212 35 H 2.757768 4.039474 4.998040 5.054792 4.098654 36 H 7.296726 8.316998 9.605643 10.030704 9.208097 37 H 8.305070 9.120020 10.488719 11.129234 10.479339 38 H 10.015588 10.600529 11.984779 12.809268 12.338389 39 H 8.135348 8.179829 9.467757 10.597858 10.570853 40 H 5.900560 6.141427 7.484866 8.489629 8.322667 41 H 2.145859 1.081632 2.146138 3.402917 3.867538 42 H 3.907951 3.404622 2.147424 1.083162 2.162385 43 H 3.410007 3.868920 3.377561 2.162368 1.083405 44 H 2.750577 3.990144 4.925314 4.984217 4.056046 45 H 3.461279 4.469457 5.690261 6.121091 5.430065 46 H 3.332378 3.678593 4.771558 5.477327 5.249572 47 H 4.010724 4.743395 5.667692 5.991339 5.427265 48 H 2.669071 3.205850 3.957397 4.272385 3.877653 31 32 33 34 35 31 C 0.000000 32 H 6.408498 0.000000 33 H 2.985813 4.162233 0.000000 34 H 4.435170 5.012055 4.928369 0.000000 35 H 2.823033 7.125887 4.723110 3.494268 0.000000 36 H 7.844615 8.823137 8.540512 5.240495 5.211904 37 H 9.100586 8.398614 9.218002 5.625573 6.805911 38 H 10.991417 9.119761 10.834862 7.002003 8.928491 39 H 9.425197 7.399979 9.455499 4.997895 8.072671 40 H 7.126317 6.512422 7.556187 2.755440 5.623739 41 H 3.366938 5.160051 4.110530 3.168634 4.522085 42 H 3.386794 7.810533 4.654828 6.930188 6.062208 43 H 2.135497 7.895859 3.966514 6.556837 4.571278 44 H 2.819347 5.160288 2.701153 3.632102 2.565129 45 H 4.112963 4.601915 3.798854 2.537823 3.069299 46 H 4.259639 7.385759 6.174266 2.651938 3.061314 47 H 4.434025 8.584130 6.758985 3.894322 2.513371 48 H 3.078351 7.834952 5.639186 3.746411 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336568 0.000000 38 H 4.726978 2.457849 0.000000 39 H 6.291331 4.956957 4.302717 0.000000 40 H 4.746938 4.297682 4.956361 2.472530 0.000000 41 H 8.220919 8.792499 10.068853 7.338630 5.459838 42 H 11.094658 12.212316 13.880702 11.576591 9.511258 43 H 9.717271 11.122344 13.085524 11.532155 9.240408 44 H 5.987073 7.000682 8.946514 8.243191 6.076054 45 H 4.834304 5.445725 7.241016 6.599329 4.560275 46 H 5.818001 6.900154 8.476707 6.381246 4.041007 47 H 5.393548 7.007564 8.908188 7.554964 5.156793 48 H 6.714594 8.126161 9.937357 8.086521 5.700620 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950530 2.518975 0.000000 44 H 4.472770 5.981085 4.535983 0.000000 45 H 4.538766 7.176219 6.086206 1.772237 0.000000 46 H 3.518038 6.437438 6.084160 4.762071 4.409461 47 H 4.912101 6.911068 6.007942 4.909357 4.851876 48 H 3.563539 5.173844 4.576172 4.425117 4.755301 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729781 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5056688600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4632144336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3673 3672. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 -0.000000245 0.000001587 0.000001309 2 9 0.000000660 0.000001679 0.000001050 3 9 -0.000001257 -0.000000093 -0.000000376 4 8 -0.000000463 -0.000000465 -0.000000129 5 7 0.000001159 -0.000000410 0.000000206 6 7 0.000001287 -0.000001208 -0.000000271 7 7 0.000002379 -0.000000823 0.000000088 8 7 -0.000000187 0.000000503 -0.000000102 9 7 -0.000000027 -0.000003132 -0.000001818 10 6 0.000001699 -0.000001254 -0.000000568 11 6 0.000001727 -0.000000802 0.000000858 12 6 0.000000791 0.000000329 0.000000737 13 6 -0.000000113 0.000000801 -0.000000395 14 6 -0.000000275 0.000000973 0.000000790 15 6 -0.000001829 0.000001611 0.000000114 16 6 -0.000000023 0.000000312 0.000001164 17 6 0.000000121 0.000001003 0.000000548 18 6 -0.000000482 0.000000381 -0.000000164 19 6 -0.000000668 -0.000002088 -0.000002240 20 6 0.000000140 -0.000000735 -0.000000344 21 6 0.000000642 -0.000000548 0.000000145 22 6 -0.000000025 -0.000001111 -0.000000835 23 6 0.000000269 -0.000001891 -0.000000872 24 6 -0.000000207 -0.000001651 -0.000000902 25 6 -0.000000605 -0.000001126 -0.000000758 26 6 0.000000263 0.000000439 0.000000167 27 6 -0.000001039 0.000000185 0.000000492 28 6 -0.000000656 0.000000297 -0.000000649 29 6 -0.000000505 0.000000681 0.000000265 30 6 -0.000000659 0.000001254 0.000001540 31 6 -0.000000413 0.000001638 0.000000297 32 1 0.000002034 -0.000002073 -0.000000722 33 1 0.000001089 0.000000270 0.000000080 34 1 -0.000000215 -0.000000213 -0.000000426 35 1 -0.000000214 0.000001706 0.000000866 36 1 0.000000446 0.000001159 0.000000726 37 1 0.000000730 -0.000000202 0.000000113 38 1 0.000000767 -0.000001287 -0.000000669 39 1 -0.000001050 -0.000002087 -0.000001594 40 1 -0.000000790 -0.000000889 -0.000000871 41 1 -0.000001020 -0.000000283 -0.000000572 42 1 -0.000000793 0.000001090 0.000000253 43 1 0.000000075 0.000002011 0.000001281 44 1 0.000001215 0.000000822 0.000000840 45 1 0.000001050 0.000000211 0.000000453 46 1 -0.000001507 0.000000525 -0.000000029 47 1 -0.000001635 0.000001536 0.000000414 48 1 -0.000001642 0.000001366 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000796 RMS 0.000000151 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= 4.00D-11 DEPred=-7.65D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00010 0.00206 0.00388 0.00505 Eigenvalues --- 0.00580 0.00719 0.00940 0.00983 0.01064 Eigenvalues --- 0.01459 0.01603 0.01640 0.01751 0.01788 Eigenvalues --- 0.01938 0.01980 0.01997 0.02031 0.02117 Eigenvalues --- 0.02150 0.02192 0.02230 0.02246 0.02284 Eigenvalues --- 0.02390 0.02460 0.02465 0.02716 0.02854 Eigenvalues --- 0.02995 0.03481 0.03762 0.04107 0.04306 Eigenvalues --- 0.04529 0.04697 0.04980 0.05105 0.05450 Eigenvalues --- 0.05508 0.05710 0.06079 0.06460 0.06864 Eigenvalues --- 0.07607 0.07808 0.08135 0.09056 0.10517 Eigenvalues --- 0.11041 0.11769 0.12377 0.12976 0.13157 Eigenvalues --- 0.13456 0.14010 0.14421 0.14565 0.14680 Eigenvalues --- 0.15260 0.15511 0.15764 0.15806 0.16146 Eigenvalues --- 0.16229 0.17689 0.18065 0.18852 0.19020 Eigenvalues --- 0.19724 0.20414 0.20920 0.21389 0.21746 Eigenvalues --- 0.21980 0.22298 0.22523 0.23290 0.23544 Eigenvalues --- 0.23698 0.23985 0.24511 0.25835 0.26563 Eigenvalues --- 0.27160 0.27913 0.28622 0.29225 0.29881 Eigenvalues --- 0.30380 0.31177 0.32165 0.32578 0.33451 Eigenvalues --- 0.33920 0.34204 0.34480 0.34656 0.34813 Eigenvalues --- 0.35160 0.35379 0.35488 0.35601 0.35655 Eigenvalues --- 0.35764 0.35952 0.36021 0.36170 0.36868 Eigenvalues --- 0.36953 0.37231 0.37864 0.38235 0.39074 Eigenvalues --- 0.39832 0.41305 0.41714 0.42390 0.43727 Eigenvalues --- 0.44645 0.45422 0.45641 0.46367 0.46666 Eigenvalues --- 0.47504 0.48733 0.48970 0.49118 0.49879 Eigenvalues --- 0.50770 0.51168 0.52323 0.53359 0.58072 Eigenvalues --- 0.59887 0.64708 1.24758 Eigenvalue 1 is 6.51D-08 Eigenvector: D59 D57 D62 D56 D58 1 -0.26531 -0.24803 -0.23947 -0.23715 -0.22276 D60 D54 D61 D55 D16 1 -0.22219 -0.21986 -0.19692 -0.19459 -0.15656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-1.14809998D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09366 0.29100 0.03277 0.56035 0.02222 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54049 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 -0.00001 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64589 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11196 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 -0.00001 1.95792 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92899 A13 2.14433 0.00000 0.00000 -0.00001 -0.00001 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90151 A17 1.85947 0.00000 0.00000 0.00001 0.00001 1.85948 A18 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A21 1.91400 0.00000 0.00000 0.00000 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.762007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992565 7.929233 6.676426 2 9 0 -2.010222 10.812061 2.836350 3 9 0 2.406614 9.473047 -0.004673 4 8 0 1.072763 8.393403 4.466291 5 7 0 1.119697 11.166045 5.085606 6 7 0 2.149050 10.902399 5.922005 7 7 0 2.709427 12.540067 4.466583 8 7 0 -0.511077 7.358974 6.486020 9 7 0 3.787723 4.282272 11.980747 10 6 0 3.073352 11.750883 5.511979 11 6 0 1.474218 12.137629 4.226543 12 6 0 -0.104085 10.395678 5.143554 13 6 0 -0.064842 9.168871 4.191184 14 6 0 -1.365203 8.318838 4.371059 15 6 0 -1.373249 7.103132 3.433101 16 6 0 -1.498668 7.859551 5.799547 17 6 0 -2.208913 7.238164 8.040445 18 6 0 -0.890667 7.009087 7.765409 19 6 0 2.996780 4.745325 11.270086 20 6 0 0.109863 6.431293 8.681867 21 6 0 -0.108055 6.401632 10.064634 22 6 0 0.832800 5.846566 10.917027 23 6 0 2.017071 5.317944 10.390792 24 6 0 2.250662 5.350221 9.011772 25 6 0 1.300436 5.904117 8.168165 26 6 0 0.060039 9.652963 2.749166 27 6 0 1.185036 9.327103 1.993783 28 6 0 1.308998 9.802176 0.698346 29 6 0 0.347631 10.602849 0.104265 30 6 0 -0.780373 10.934237 0.846549 31 6 0 -0.902619 10.458342 2.140680 32 1 0 4.042215 11.806795 5.987640 33 1 0 0.810128 12.515931 3.462776 34 1 0 0.910092 7.951512 5.318827 35 1 0 -2.220230 8.956003 4.134775 36 1 0 -2.757171 7.025058 8.945916 37 1 0 -1.010844 6.829955 10.485969 38 1 0 0.658595 5.829021 11.986671 39 1 0 3.169325 4.941152 8.607126 40 1 0 1.475292 5.925656 7.099014 41 1 0 1.959302 8.707873 2.426210 42 1 0 0.479434 10.957128 -0.910800 43 1 0 -1.564448 11.557492 0.433577 44 1 0 -0.943988 11.046230 4.897751 45 1 0 -0.211440 10.060701 6.175610 46 1 0 -0.493080 6.482653 3.614060 47 1 0 -2.269029 6.500636 3.600146 48 1 0 -1.365138 7.425109 2.389385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901212 0.000000 3 F 8.727633 5.419669 0.000000 4 O 4.650489 4.243985 4.788977 0.000000 5 N 5.469768 3.870510 5.516642 2.841355 0.000000 6 N 5.987075 5.179669 6.102040 3.093955 1.352272 7 N 7.658715 5.283820 5.430510 4.457970 2.190518 8 N 2.553280 5.243219 7.423700 2.767291 4.371999 9 N 9.349249 12.644141 13.133998 8.985514 10.101865 10 C 7.263353 5.820919 6.005541 4.045799 2.083410 11 C 6.607925 3.978830 5.086506 3.773310 1.344489 12 C 4.095896 3.021576 5.801646 2.419248 1.447227 13 C 4.035430 2.884467 4.879122 1.403987 2.488338 14 C 2.848652 2.997923 5.891165 2.440964 3.846023 15 C 3.718035 3.810249 5.632242 2.952161 5.045078 16 C 1.733639 4.214206 7.179384 2.945305 4.277668 17 C 1.718207 6.316235 9.540530 4.987840 5.936242 18 C 2.539789 6.325475 8.793027 4.081123 5.338839 19 C 8.192145 11.532703 12.240091 7.956252 9.110262 20 C 3.986311 7.606310 9.485953 4.748488 6.030815 21 C 4.704670 8.678607 10.823497 6.058295 6.999838 22 C 6.078949 9.901326 11.615153 6.939450 7.898395 23 C 6.761050 10.172217 11.201888 6.741652 7.946732 24 C 6.292581 9.280230 9.915558 5.595517 7.107578 25 C 4.975564 7.967221 8.986443 4.466795 6.101043 26 C 5.264315 2.374256 3.622487 2.358096 2.978463 27 C 6.429117 3.622803 2.346780 2.645316 3.597964 28 C 7.599263 4.075310 1.344367 4.029622 4.598263 29 C 7.842094 3.614905 2.351112 4.943151 5.072183 30 C 6.921800 2.342385 3.607844 4.795047 4.651194 31 C 5.597969 1.354939 4.065017 3.684368 3.641867 32 H 8.062137 6.895805 6.635465 4.773196 3.124954 33 H 6.769477 3.354096 4.881712 4.251030 2.133448 34 H 4.132107 4.782642 5.735354 0.973934 3.229790 35 H 2.847938 2.274853 6.229770 3.357115 4.116245 36 H 2.454287 7.226763 10.619338 6.050438 6.861477 37 H 4.432634 8.681739 11.345419 6.559140 7.246020 38 H 6.777947 10.755540 12.654123 7.956363 8.736197 39 H 7.115133 9.726106 9.761294 5.784473 7.439850 40 H 4.914738 7.361798 7.994605 3.630845 5.625117 41 H 6.572032 4.511424 2.587426 2.246502 3.717517 42 H 8.876312 4.501174 2.595686 5.986470 6.034108 43 H 7.360500 2.554937 4.506252 5.764470 5.385095 44 H 4.132314 2.332609 6.142898 3.360198 2.075678 45 H 3.539580 3.866629 6.737614 2.711242 2.044950 46 H 4.209288 4.652991 5.517781 2.613259 5.167268 47 H 3.468126 4.386200 6.609961 3.937048 5.954502 48 H 4.613175 3.476687 4.914435 3.345816 5.238188 6 7 8 9 10 6 N 0.000000 7 N 2.261468 0.000000 8 N 4.466570 6.426002 0.000000 9 N 9.122482 11.216799 7.624814 0.000000 10 C 1.319993 1.359451 5.752022 9.906333 0.000000 11 C 2.203584 1.321104 5.646431 11.277705 2.087857 12 C 2.437082 3.601742 3.345061 9.963289 3.473964 13 C 3.301844 4.374629 2.956540 9.969875 4.273119 14 C 4.629276 5.867752 2.474659 10.037623 5.725504 15 C 5.747666 6.877252 3.182627 10.375699 6.759851 16 C 4.751816 6.433668 1.302751 8.885387 6.010701 17 C 6.075051 8.066767 2.305098 7.760342 7.393247 18 C 5.272181 7.377986 1.379618 6.862356 6.578451 19 C 8.199400 10.350277 6.482553 1.159762 9.068599 20 C 5.636125 7.864062 2.463311 5.387723 6.865020 21 C 6.520184 8.772501 3.726313 4.831176 7.711194 22 C 7.228015 9.483297 4.871057 3.508573 8.312375 23 C 7.153572 9.366678 5.079820 2.595339 8.142557 24 C 6.354814 8.518398 4.247553 3.509684 7.341243 25 C 5.545106 7.728053 2.868413 4.832470 6.662074 26 C 3.998995 4.278335 4.421837 11.312031 4.595047 27 C 4.340715 4.331471 5.189464 11.487548 4.670990 28 C 5.403960 4.863831 6.540572 12.802578 5.484657 29 C 6.097618 5.325478 7.210195 13.886496 6.163676 30 C 5.860272 5.278450 6.682714 13.750873 6.106090 31 C 4.879373 4.773916 5.351763 12.528769 5.370722 32 H 2.099123 2.151192 6.384667 9.622918 1.080776 33 H 3.231718 2.148382 6.122074 12.215361 3.147493 34 H 3.256773 5.001876 1.932140 8.131745 4.376325 35 H 5.106197 6.103861 3.316635 10.931539 6.142479 36 H 6.946136 8.964565 3.347764 7.718077 8.253504 37 H 6.884729 9.092789 4.065614 5.634829 8.101652 38 H 8.046166 10.285708 5.828040 3.490546 9.100612 39 H 6.617197 8.665975 4.887771 3.492544 7.480747 40 H 5.158223 7.225180 2.525039 5.646182 6.245458 41 H 4.131891 4.405851 4.940077 10.687294 4.474705 42 H 7.034048 6.032811 8.284973 14.889273 6.972126 43 H 6.658984 5.957902 7.441050 14.659867 6.880171 44 H 3.261390 3.970503 4.038053 10.876996 4.124661 45 H 2.518865 4.195176 2.735958 9.114996 3.753263 46 H 5.642837 6.904716 3.002735 9.652378 6.638959 47 H 6.654770 7.874673 3.486461 10.575437 7.730539 48 H 6.076221 6.861459 4.185238 11.332415 6.939964 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344171 1.553578 0.000000 14 C 4.760920 2.549594 1.563921 0.000000 15 C 5.838131 3.921388 2.560058 1.535503 0.000000 16 C 5.441906 2.967680 2.521310 1.506431 2.487562 17 C 7.219145 4.774115 4.810560 3.917154 4.684462 18 C 6.664698 4.354519 4.256964 3.669093 4.360117 19 C 10.323557 8.892483 8.891127 8.910301 9.277647 20 C 7.367065 5.318062 5.262233 4.931705 5.495501 21 C 8.335980 6.337938 6.492835 6.137826 6.787492 22 C 9.206056 7.409802 7.555160 7.334374 7.902832 23 C 9.208732 7.603696 7.589410 7.528766 7.942961 24 C 8.340874 6.779719 6.571280 6.589643 6.879462 25 C 7.377212 5.594200 5.323437 5.230155 5.568398 26 C 3.218091 2.512301 1.526223 2.538059 3.003951 27 C 3.601097 3.567176 2.532944 3.629292 3.682731 28 C 4.234360 4.702012 3.806366 4.779169 4.685955 29 C 4.540696 5.063734 4.350785 5.133813 5.127436 30 C 4.237416 4.383111 3.849036 4.427698 4.660377 31 C 3.580528 3.107866 2.563039 3.125068 3.626193 32 H 3.131377 4.460442 5.201329 6.634708 7.614288 33 H 1.080494 2.855918 3.535387 4.813796 5.836644 34 H 4.362899 2.652022 1.924588 2.492019 3.080480 35 H 4.876485 2.751066 2.166608 1.092191 2.154728 36 H 8.143433 5.732181 5.869586 4.953863 5.684405 37 H 8.574809 6.486756 6.781576 6.303529 7.067454 38 H 10.034110 8.262221 8.511615 8.263928 8.883429 39 H 8.593728 7.243162 6.916212 7.065053 7.216625 40 H 6.843953 5.128290 4.620166 4.608413 4.789525 41 H 3.903809 3.806601 2.724850 3.871191 3.833396 42 H 5.364277 6.108266 5.433630 6.185571 6.095506 43 H 4.894553 5.066197 4.698291 5.102190 5.373548 44 H 2.736676 1.090446 2.190116 2.809536 4.228177 45 H 3.309673 1.090356 2.180550 2.760736 4.197424 46 H 6.018650 4.219293 2.780688 2.169152 1.091988 47 H 6.795584 4.715978 3.511018 2.171881 1.092395 48 H 5.800425 4.242638 2.824527 2.173886 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735260 6.613929 5.702598 0.000000 20 C 3.596535 2.537554 1.474721 4.227961 0.000000 21 C 4.717023 3.034919 2.503581 3.719740 1.400148 22 C 5.972977 4.411721 3.775512 2.453608 2.420844 23 C 6.316622 5.202913 4.267029 1.435577 2.792384 24 C 5.538285 4.939191 3.764732 2.454093 2.420862 25 C 4.155605 3.756530 2.486785 3.720524 1.399738 26 C 3.866615 6.243159 5.749488 10.262331 6.751191 27 C 4.882603 7.241870 6.556936 10.503566 7.366966 28 C 6.138324 8.535588 7.910957 11.839849 8.748565 29 C 6.585646 8.991106 8.552289 12.884259 9.541157 30 C 5.873825 8.213028 7.955476 12.697229 9.080817 31 C 4.527283 6.847129 6.598111 11.453816 7.747862 32 H 6.805696 8.010181 7.107165 8.880401 7.184586 33 H 5.698500 7.610814 7.192404 11.230220 8.046869 34 H 2.457981 4.200508 3.180670 7.074701 3.776437 35 H 2.119982 4.266774 4.328941 9.790795 5.699083 36 H 3.489964 1.079758 2.208549 6.611119 2.939755 37 H 4.822924 2.753650 2.729098 4.584929 2.160949 38 H 6.859836 5.077498 4.648852 2.674883 3.403758 39 H 6.179782 5.875613 4.633398 2.675720 3.403882 40 H 3.777963 4.022727 2.686199 4.594121 2.150695 41 H 4.904753 7.145187 6.286115 9.746398 6.909159 42 H 7.650922 10.058960 9.630202 13.903147 10.613153 43 H 6.517110 8.771338 8.654348 13.588243 9.854721 44 H 3.357949 5.096855 4.952255 9.789673 6.060345 45 H 2.577487 3.928641 3.507300 8.031163 4.422348 46 H 2.771895 4.807053 4.203440 8.591400 5.103807 47 H 2.697679 4.501535 4.416766 9.467726 5.611401 48 H 3.440315 5.716763 5.412932 10.250581 6.539008 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407678 1.399593 0.000000 24 C 2.788822 2.426249 1.399036 0.000000 25 C 2.414117 2.788949 2.407745 1.386147 0.000000 26 C 8.007215 9.044323 9.000934 7.907759 6.705071 27 C 8.681539 9.584493 9.342130 8.136543 7.060676 28 C 10.064745 10.967910 10.702953 9.477325 8.425742 29 C 10.819743 11.822582 11.684600 10.514529 9.381493 30 C 10.294155 11.397423 11.421953 10.345979 9.123482 31 C 8.937409 10.065009 10.149513 9.124033 7.869243 32 H 7.941184 8.373979 8.099021 7.351353 6.863939 33 H 9.045012 10.002340 10.063057 9.176813 8.130016 34 H 5.095237 5.981356 5.821161 4.711867 3.530287 35 H 6.793330 8.061547 8.386176 7.534962 6.162575 36 H 2.942449 4.261692 5.272124 5.280891 4.280838 37 H 1.084441 2.133516 3.385780 3.873021 3.401677 38 H 2.147059 1.083879 2.157194 3.407925 3.872801 39 H 3.872796 3.408044 2.156647 1.083982 2.147728 40 H 3.395356 3.872502 3.390964 2.142655 1.083569 41 H 8.242465 9.030507 8.656183 7.397861 6.423799 42 H 11.897808 12.889538 12.723627 11.533953 10.422790 43 H 11.020946 12.176379 12.284354 11.254808 9.999603 44 H 6.997696 8.150163 8.470810 7.718515 6.494180 45 H 5.340785 6.428872 6.725158 6.024482 4.851106 46 H 6.462562 7.449556 7.319938 6.160018 4.928618 47 H 6.816834 7.974077 8.116790 7.144002 5.827839 48 H 7.844566 8.946698 8.938791 7.825291 6.543164 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.405831 1.385358 0.000000 29 C 2.824977 2.428797 1.385004 0.000000 30 C 2.442930 2.786011 2.380965 1.390395 0.000000 31 C 1.394847 2.378988 2.720685 2.393950 1.384267 32 H 5.566367 5.501204 6.282166 7.050783 7.102784 33 H 3.044414 3.530881 3.905817 3.892735 3.446171 34 H 3.196980 3.608845 4.993288 5.876870 5.635209 35 H 2.757769 4.039480 4.998049 5.054802 4.098661 36 H 7.296729 8.317004 9.605650 10.030711 9.208102 37 H 8.305076 9.120026 10.488724 11.129240 10.479345 38 H 10.015603 10.600544 11.984793 12.809283 12.338403 39 H 8.135387 8.179870 9.467796 10.597897 10.570891 40 H 5.900588 6.141456 7.484892 8.489657 8.322693 41 H 2.145855 1.081631 2.146138 3.402917 3.867537 42 H 3.907951 3.404622 2.147426 1.083162 2.162385 43 H 3.410006 3.868920 3.377562 2.162368 1.083405 44 H 2.750578 3.990134 4.925303 4.984213 4.056051 45 H 3.461282 4.469451 5.690254 6.121089 5.430069 46 H 3.332394 3.678623 4.771594 5.477360 5.249595 47 H 4.010722 4.743405 5.667706 5.991348 5.427266 48 H 2.669064 3.205850 3.957406 4.272398 3.877663 31 32 33 34 35 31 C 0.000000 32 H 6.408495 0.000000 33 H 2.985819 4.162235 0.000000 34 H 4.435169 5.012057 4.928370 0.000000 35 H 2.823036 7.125892 4.723107 3.494266 0.000000 36 H 7.844617 8.823154 8.540499 5.240506 5.211903 37 H 9.100591 8.398649 9.217999 5.625589 6.805907 38 H 10.991430 9.119816 10.834875 7.002026 8.928490 39 H 9.425233 7.400047 9.455549 4.997931 8.072686 40 H 7.126343 6.512454 7.556215 2.755470 5.623753 41 H 3.366936 5.160003 4.110520 3.168620 4.522084 42 H 3.386796 7.810494 4.654825 6.930183 6.062219 43 H 2.135498 7.895850 3.966519 6.556836 4.571286 44 H 2.819355 5.160285 2.701129 3.632106 2.565146 45 H 4.112968 4.601930 3.798845 2.537831 3.069300 46 H 4.259656 7.385748 6.174275 2.651918 3.061315 47 H 4.434022 8.584129 6.758983 3.894319 2.513372 48 H 3.078356 7.834927 5.639186 3.746385 2.474107 36 37 38 39 40 36 H 0.000000 37 H 2.336555 0.000000 38 H 4.726961 2.457845 0.000000 39 H 6.291327 4.956959 4.302720 0.000000 40 H 4.746943 4.297685 4.956362 2.472528 0.000000 41 H 8.220921 8.792500 10.068865 7.338669 5.459862 42 H 11.094666 12.212323 13.880718 11.576631 9.511286 43 H 9.717276 11.122350 13.085538 11.532192 9.240435 44 H 5.987077 7.000687 8.946526 8.243226 6.076080 45 H 4.834300 5.445728 7.241029 6.599365 4.560300 46 H 5.817988 6.900133 8.476686 6.381233 4.040994 47 H 5.393566 7.007571 8.908191 7.554967 5.156803 48 H 6.714602 8.126156 9.937348 8.086513 5.700614 41 42 43 44 45 41 H 0.000000 42 H 4.287749 0.000000 43 H 4.950528 2.518975 0.000000 44 H 4.472753 5.981081 4.535991 0.000000 45 H 4.538751 7.176217 6.086211 1.772235 0.000000 46 H 3.518063 6.437473 6.084184 4.762080 4.409454 47 H 4.912108 6.911078 6.007944 4.909372 4.851881 48 H 3.563529 5.173859 4.576188 4.425131 4.755298 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320481 0.0729777 0.0655351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5040253999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4615709948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000002 0.000008 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3041 2472. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000669 0.000002394 0.000000638 2 9 0.000000372 0.000000813 0.000001121 3 9 -0.000001995 -0.000000028 -0.000000308 4 8 -0.000000253 0.000000361 -0.000001932 5 7 0.000001993 -0.000002583 0.000001892 6 7 0.000000572 -0.000000267 -0.000000226 7 7 0.000003858 -0.000001282 0.000000742 8 7 -0.000002309 0.000001099 0.000000759 9 7 -0.000000369 -0.000002840 -0.000001752 10 6 0.000001356 -0.000001650 -0.000001375 11 6 -0.000000128 -0.000000322 -0.000001260 12 6 -0.000000478 0.000001636 0.000000401 13 6 0.000000598 -0.000000026 -0.000000069 14 6 0.000000682 0.000002804 0.000000188 15 6 -0.000000507 0.000001219 0.000000891 16 6 0.000000620 -0.000000903 0.000000075 17 6 0.000000961 0.000001013 0.000000809 18 6 0.000000601 -0.000000247 -0.000000123 19 6 0.000000197 -0.000002570 -0.000002024 20 6 0.000000885 -0.000000775 -0.000000969 21 6 0.000000192 0.000000084 -0.000001502 22 6 0.000001431 -0.000001807 -0.000000266 23 6 0.000000702 -0.000002367 -0.000000681 24 6 -0.000001141 -0.000001139 -0.000000480 25 6 -0.000002213 -0.000001053 -0.000000622 26 6 -0.000000039 0.000000817 0.000001510 27 6 -0.000001506 -0.000000490 0.000000934 28 6 -0.000000778 0.000001030 -0.000002053 29 6 -0.000000564 0.000000149 0.000000425 30 6 0.000000197 0.000001255 0.000001905 31 6 0.000000049 0.000002809 -0.000000438 32 1 0.000001940 -0.000001659 -0.000000415 33 1 0.000001681 0.000000680 0.000000616 34 1 -0.000000539 -0.000001068 0.000001622 35 1 -0.000000633 0.000001586 0.000000782 36 1 0.000000505 0.000000813 0.000000467 37 1 0.000000258 -0.000000033 0.000000157 38 1 0.000000916 -0.000001455 -0.000000543 39 1 -0.000000897 -0.000001804 -0.000001260 40 1 -0.000001089 -0.000000592 -0.000000697 41 1 -0.000000351 -0.000000488 -0.000000635 42 1 -0.000000729 0.000000997 0.000000693 43 1 -0.000000046 0.000001930 0.000001214 44 1 0.000001046 -0.000000040 0.000000733 45 1 0.000001800 0.000000298 0.000000172 46 1 -0.000001939 0.000000692 -0.000000414 47 1 -0.000002385 0.000001336 0.000000625 48 1 -0.000001855 0.000001673 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002060 RMS 0.000000470 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 2.76D-10 DEPred=-1.76D-11 R=-1.56D+01 Trust test=-1.56D+01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00127 0.00219 0.00308 0.00403 Eigenvalues --- 0.00545 0.00672 0.00812 0.01001 0.01060 Eigenvalues --- 0.01083 0.01582 0.01626 0.01752 0.01848 Eigenvalues --- 0.01881 0.02008 0.02041 0.02062 0.02091 Eigenvalues --- 0.02140 0.02197 0.02225 0.02267 0.02298 Eigenvalues --- 0.02337 0.02472 0.02563 0.02639 0.02808 Eigenvalues --- 0.03065 0.03248 0.03642 0.04290 0.04417 Eigenvalues --- 0.04544 0.04786 0.04985 0.05131 0.05381 Eigenvalues --- 0.05492 0.05654 0.05839 0.06102 0.07048 Eigenvalues --- 0.07273 0.07673 0.08406 0.09039 0.09339 Eigenvalues --- 0.11421 0.12001 0.12455 0.12951 0.13125 Eigenvalues --- 0.13499 0.13891 0.14103 0.14217 0.14550 Eigenvalues --- 0.14993 0.15506 0.15779 0.15874 0.16091 Eigenvalues --- 0.16398 0.16877 0.17755 0.18779 0.19121 Eigenvalues --- 0.19780 0.20023 0.20744 0.20939 0.21463 Eigenvalues --- 0.21638 0.21712 0.22307 0.22637 0.23259 Eigenvalues --- 0.23691 0.23939 0.24423 0.25435 0.26988 Eigenvalues --- 0.27036 0.27926 0.28618 0.29574 0.29826 Eigenvalues --- 0.30043 0.31976 0.32029 0.32339 0.33650 Eigenvalues --- 0.33831 0.34281 0.34533 0.34617 0.34846 Eigenvalues --- 0.35121 0.35450 0.35516 0.35559 0.35580 Eigenvalues --- 0.35796 0.35955 0.36101 0.36322 0.36682 Eigenvalues --- 0.36865 0.37421 0.38290 0.38545 0.39222 Eigenvalues --- 0.40018 0.41155 0.42137 0.43376 0.43838 Eigenvalues --- 0.44327 0.44892 0.45370 0.46168 0.46656 Eigenvalues --- 0.47132 0.47860 0.48843 0.49434 0.49754 Eigenvalues --- 0.50499 0.51119 0.52085 0.52925 0.58092 Eigenvalues --- 0.60078 0.64493 1.25666 Eigenvalue 1 is 7.29D-07 Eigenvector: D74 D89 D53 D73 D78 1 0.22924 0.21173 -0.19136 0.18266 0.17115 D105 D72 D49 D93 D109 1 0.16578 0.16536 -0.15442 -0.15043 -0.14741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-1.12716929D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00961 0.10666 0.23447 0.03205 0.61721 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54049 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.738195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992573 7.929244 6.676427 2 9 0 -2.010208 10.812062 2.836355 3 9 0 2.406605 9.473000 -0.004679 4 8 0 1.072764 8.393400 4.466305 5 7 0 1.119692 11.166050 5.085612 6 7 0 2.149038 10.902416 5.922023 7 7 0 2.709425 12.540070 4.466588 8 7 0 -0.511088 7.358972 6.486020 9 7 0 3.787740 4.282284 11.980729 10 6 0 3.073342 11.750897 5.511995 11 6 0 1.474218 12.137627 4.226541 12 6 0 -0.104088 10.395680 5.143558 13 6 0 -0.064836 9.168870 4.191191 14 6 0 -1.365202 8.318845 4.371060 15 6 0 -1.373258 7.103141 3.433100 16 6 0 -1.498675 7.859552 5.799545 17 6 0 -2.208920 7.238167 8.040444 18 6 0 -0.890676 7.009083 7.765407 19 6 0 2.996797 4.745335 11.270066 20 6 0 0.109857 6.431288 8.681860 21 6 0 -0.108055 6.401624 10.064628 22 6 0 0.832807 5.846560 10.917017 23 6 0 2.017080 5.317950 10.390778 24 6 0 2.250664 5.350234 9.011758 25 6 0 1.300429 5.904121 8.168154 26 6 0 0.060051 9.652960 2.749175 27 6 0 1.185039 9.327081 1.993786 28 6 0 1.308999 9.802148 0.698345 29 6 0 0.347641 10.602831 0.104267 30 6 0 -0.780354 10.934237 0.846557 31 6 0 -0.902601 10.458345 2.140687 32 1 0 4.042198 11.806824 5.987670 33 1 0 0.810133 12.515931 3.462771 34 1 0 0.910087 7.951510 5.318843 35 1 0 -2.220227 8.956013 4.134775 36 1 0 -2.757178 7.025059 8.945914 37 1 0 -1.010848 6.829939 10.485966 38 1 0 0.658605 5.829009 11.986662 39 1 0 3.169331 4.941179 8.607109 40 1 0 1.475282 5.925666 7.099003 41 1 0 1.959303 8.707844 2.426208 42 1 0 0.479445 10.957107 -0.910798 43 1 0 -1.564425 11.557499 0.433586 44 1 0 -0.943997 11.046220 4.897753 45 1 0 -0.211435 10.060703 6.175615 46 1 0 -0.493084 6.482663 3.614038 47 1 0 -2.269034 6.500640 3.600158 48 1 0 -1.365170 7.425123 2.389386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901207 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650488 4.243981 4.788984 0.000000 5 N 5.469765 3.870496 5.516668 2.841361 0.000000 6 N 5.987073 5.179656 6.102079 3.093969 1.352272 7 N 7.658713 5.283806 5.430548 4.457974 2.190519 8 N 2.553279 5.243210 7.423693 2.767287 4.372005 9 N 9.349255 12.644120 13.133967 8.985485 10.101849 10 C 7.263351 5.820905 6.005584 4.045809 2.083410 11 C 6.607923 3.978814 5.086532 3.773313 1.344490 12 C 4.095893 3.021565 5.801660 2.419251 1.447227 13 C 4.035432 2.884463 4.879123 1.403986 2.488337 14 C 2.848656 2.997913 5.891154 2.440965 3.846018 15 C 3.718036 3.810237 5.632222 2.952170 5.045080 16 C 1.733640 4.214200 7.179376 2.945305 4.277671 17 C 1.718209 6.316230 9.540522 4.987834 5.936241 18 C 2.539792 6.325469 8.793019 4.081116 5.338844 19 C 8.192151 11.532682 12.240058 7.956221 9.110245 20 C 3.986315 7.606299 9.485939 4.748471 6.030816 21 C 4.704676 8.678599 10.823485 6.058278 6.999837 22 C 6.078956 9.901315 11.615135 6.939428 7.898390 23 C 6.761056 10.172199 11.201862 6.741625 7.946720 24 C 6.292583 9.280205 9.915526 5.595485 7.107561 25 C 4.975564 7.967201 8.986419 4.466770 6.101035 26 C 5.264315 2.374255 3.622487 2.358096 2.978459 27 C 6.429114 3.622801 2.346781 2.645319 3.597980 28 C 7.599260 4.075309 1.344366 4.029628 4.598280 29 C 7.842090 3.614904 2.351110 4.943153 5.072186 30 C 6.921797 2.342384 3.607842 4.795047 4.651183 31 C 5.597970 1.354939 4.065015 3.684367 3.641853 32 H 8.062135 6.895793 6.635522 4.773212 3.124955 33 H 6.769479 3.354085 4.881737 4.251037 2.133452 34 H 4.132104 4.782637 5.735363 0.973936 3.229798 35 H 2.847941 2.274845 6.229762 3.357117 4.116238 36 H 2.454288 7.226760 10.619330 6.050430 6.861476 37 H 4.432640 8.681738 11.345413 6.559129 7.246025 38 H 6.777956 10.755533 12.654107 7.956343 8.736194 39 H 7.115134 9.726073 9.761252 5.784434 7.439824 40 H 4.914735 7.361771 7.994576 3.630817 5.625105 41 H 6.572035 4.511426 2.587423 2.246513 3.717546 42 H 8.876307 4.501173 2.595683 5.986473 6.034111 43 H 7.360496 2.554935 4.506250 5.764469 5.385078 44 H 4.132298 2.332594 6.142914 3.360198 2.075684 45 H 3.539584 3.866624 6.737623 2.711237 2.044945 46 H 4.209307 4.652972 5.517737 2.613265 5.167271 47 H 3.468118 4.386200 6.609946 3.937050 5.954502 48 H 4.613165 3.476666 4.914432 3.345844 5.238197 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466582 6.426009 0.000000 9 N 9.122467 11.216778 7.624812 0.000000 10 C 1.319993 1.359450 5.752032 9.906314 0.000000 11 C 2.203585 1.321106 5.646435 11.277687 2.087858 12 C 2.437081 3.601743 3.345063 9.963274 3.473963 13 C 3.301848 4.374627 2.956537 9.969853 4.273120 14 C 4.629277 5.867747 2.474656 10.037614 5.725503 15 C 5.747678 6.877253 3.182626 10.375697 6.759859 16 C 4.751824 6.433671 1.302749 8.885384 6.010706 17 C 6.075050 8.066768 2.305095 7.760349 7.393246 18 C 5.272188 7.377991 1.379616 6.862357 6.578458 19 C 8.199385 10.350255 6.482550 1.159762 9.068580 20 C 5.636129 7.864063 2.463308 5.387725 6.865022 21 C 6.520183 8.772501 3.726310 4.831176 7.711192 22 C 7.228009 9.483291 4.871055 3.508571 8.312368 23 C 7.153562 9.366664 5.079817 2.595339 8.142545 24 C 6.354803 8.518378 4.247547 3.509688 7.341228 25 C 5.545106 7.728046 2.868408 4.832473 6.662072 26 C 3.998997 4.278329 4.421831 11.312003 4.595045 27 C 4.340739 4.331490 5.189457 11.487517 4.671013 28 C 5.403986 4.863853 6.540566 12.802548 5.484684 29 C 6.097628 5.325482 7.210188 13.886466 6.163685 30 C 5.860265 5.278436 6.682706 13.750845 6.106081 31 C 4.879365 4.773901 5.351758 12.528745 5.370710 32 H 2.099123 2.151191 6.384681 9.622900 1.080776 33 H 3.231720 2.148382 6.122082 12.215346 3.147493 34 H 3.256788 5.001883 1.932134 8.131718 4.376337 35 H 5.106194 6.103854 3.316633 10.931533 6.142474 36 H 6.946133 8.964566 3.347760 7.718087 8.253503 37 H 6.884731 9.092796 4.065612 5.634830 8.101656 38 H 8.046160 10.285704 5.828038 3.490541 9.100606 39 H 6.617177 8.665943 4.887763 3.492547 7.480722 40 H 5.158224 7.225169 2.525030 5.646186 6.245455 41 H 4.131932 4.405881 4.940076 10.687265 4.474744 42 H 7.034058 6.032816 8.284965 14.889242 6.972135 43 H 6.658970 5.957881 7.441041 14.659840 6.880154 44 H 3.261391 3.970514 4.038044 10.876981 4.124667 45 H 2.518854 4.195171 2.735963 9.114980 3.753253 46 H 5.642856 6.904715 3.002752 9.652390 6.638970 47 H 6.654777 7.874673 3.486446 10.575423 7.730544 48 H 6.076245 6.861471 4.185241 11.332422 6.939985 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344167 1.553578 0.000000 14 C 4.760913 2.549589 1.563920 0.000000 15 C 5.838127 3.921387 2.560060 1.535504 0.000000 16 C 5.441908 2.967682 2.521311 1.506431 2.487559 17 C 7.219146 4.774113 4.810557 3.917155 4.684461 18 C 6.664702 4.354520 4.256960 3.669093 4.360116 19 C 10.323540 8.892467 8.891104 8.910291 9.277643 20 C 7.367066 5.318059 5.262222 4.931701 5.495498 21 C 8.335981 6.337936 6.492826 6.137823 6.787491 22 C 9.206053 7.409797 7.555147 7.334370 7.902830 23 C 9.208720 7.603684 7.589390 7.528759 7.942958 24 C 8.340856 6.779701 6.571255 6.589630 6.879456 25 C 7.377203 5.594189 5.323418 5.230144 5.568392 26 C 3.218082 2.512299 1.526221 2.538055 3.003949 27 C 3.601109 3.567185 2.532944 3.629283 3.682719 28 C 4.234375 4.702022 3.806368 4.779161 4.685940 29 C 4.540695 5.063736 4.350785 5.133804 5.127423 30 C 4.237398 4.383104 3.849034 4.427690 4.660369 31 C 3.580509 3.107858 2.563037 3.125064 3.626189 32 H 3.131378 4.460442 5.201334 6.634712 7.614305 33 H 1.080494 2.855925 3.535390 4.813793 5.836641 34 H 4.362905 2.652025 1.924588 2.492021 3.080490 35 H 4.876475 2.751060 2.166610 1.092191 2.154725 36 H 8.143435 5.732179 5.869584 4.953863 5.684403 37 H 8.574818 6.486759 6.781573 6.303529 7.067453 38 H 10.034110 8.262218 8.511604 8.263926 8.883428 39 H 8.593698 7.243137 6.916180 7.065036 7.216617 40 H 6.843939 5.128274 4.620141 4.608397 4.789516 41 H 3.903834 3.806620 2.724857 3.871188 3.833388 42 H 5.364275 6.108268 5.433629 6.185561 6.095491 43 H 4.894528 5.066186 4.698288 5.102182 5.373540 44 H 2.736687 1.090445 2.190113 2.809519 4.228162 45 H 3.309672 1.090355 2.180549 2.760736 4.197427 46 H 6.018642 4.219295 2.780685 2.169156 1.091988 47 H 6.795581 4.715974 3.511020 2.171882 1.092397 48 H 5.800427 4.242640 2.824539 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365977 0.000000 19 C 7.735258 6.613937 5.702599 0.000000 20 C 3.596533 2.537557 1.474720 4.227963 0.000000 21 C 4.717024 3.034923 2.503582 3.719742 1.400147 22 C 5.972977 4.411728 3.775513 2.453608 2.420845 23 C 6.316620 5.202920 4.267031 1.435577 2.792386 24 C 5.538279 4.939194 3.764730 2.454093 2.420861 25 C 4.155599 3.756530 2.486783 3.720525 1.399736 26 C 3.866613 6.243155 5.749483 10.262302 6.751178 27 C 4.882598 7.241864 6.556928 10.503534 7.366951 28 C 6.138319 8.535583 7.910951 11.839819 8.748552 29 C 6.585640 8.991100 8.552282 12.884229 9.541144 30 C 5.873820 8.213023 7.955469 12.697201 9.080804 31 C 4.527281 6.847127 6.598107 11.453792 7.747852 32 H 6.805705 8.010180 7.107173 8.880383 7.184591 33 H 5.698506 7.610819 7.192413 11.230205 8.046872 34 H 2.457979 4.200497 3.180659 7.074672 3.776418 35 H 2.119982 4.266776 4.328941 9.790788 5.699080 36 H 3.489963 1.079758 2.208547 6.611131 2.939758 37 H 4.822926 2.753653 2.729098 4.584932 2.160949 38 H 6.859838 5.077506 4.648854 2.674883 3.403759 39 H 6.179773 5.875615 4.633395 2.675718 3.403880 40 H 3.777952 4.022724 2.686195 4.594122 2.150692 41 H 4.904753 7.145185 6.286112 9.746368 6.909149 42 H 7.650915 10.058954 9.630195 13.903115 10.613139 43 H 6.517104 8.771333 8.654341 13.588216 9.854709 44 H 3.357938 5.096843 4.952248 9.789657 6.060336 45 H 2.577495 3.928644 3.507305 8.031147 4.422346 46 H 2.771909 4.807073 4.203458 8.591411 5.103822 47 H 2.697666 4.501521 4.416750 9.467711 5.611384 48 H 3.440311 5.716758 5.412932 10.250585 6.539010 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007203 9.044307 9.000910 7.907730 6.705048 27 C 8.681525 9.584474 9.342103 8.136510 7.060651 28 C 10.064734 10.967894 10.702928 9.477295 8.425719 29 C 10.819732 11.822566 11.684576 10.514498 9.381469 30 C 10.294144 11.397408 11.421930 10.345949 9.123460 31 C 8.937401 10.064997 10.149493 9.124007 7.869222 32 H 7.941182 8.373972 8.099009 7.351344 6.863943 33 H 9.045017 10.002340 10.063048 9.176797 8.130010 34 H 5.095217 5.981333 5.821134 4.711837 3.530262 35 H 6.793330 8.061546 8.386170 7.534950 6.162566 36 H 2.942456 4.261701 5.272134 5.280895 4.280840 37 H 1.084442 2.133518 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407921 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142655 1.083569 41 H 8.242456 9.030491 8.656159 7.397831 6.423778 42 H 11.897796 12.889521 12.723601 11.533922 10.422766 43 H 11.020936 12.176365 12.284332 11.254780 9.999581 44 H 6.997691 8.150156 8.470796 7.718494 6.494164 45 H 5.340784 6.428867 6.725146 6.024463 4.851095 46 H 6.462579 7.449572 7.319951 6.160027 4.928628 47 H 6.816818 7.974062 8.116776 7.143985 5.827820 48 H 7.844567 8.946701 8.938796 7.825295 6.543167 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378987 2.720684 2.393949 1.384266 32 H 5.566371 5.501236 6.282203 7.050800 7.102779 33 H 3.044412 3.530897 3.905833 3.892736 3.446154 34 H 3.196981 3.608849 4.993295 5.876874 5.635210 35 H 2.757769 4.039475 4.998043 5.054795 4.098656 36 H 7.296726 8.316998 9.605644 10.030706 9.208099 37 H 8.305071 9.120019 10.488720 11.129235 10.479341 38 H 10.015590 10.600528 11.984780 12.809269 12.338391 39 H 8.135348 8.179828 9.467756 10.597856 10.570853 40 H 5.900560 6.141425 7.484864 8.489628 8.322665 41 H 2.145858 1.081632 2.146138 3.402916 3.867537 42 H 3.907952 3.404623 2.147424 1.083162 2.162386 43 H 3.410006 3.868919 3.377561 2.162369 1.083405 44 H 2.750577 3.990145 4.925316 4.984218 4.056046 45 H 3.461279 4.469455 5.690260 6.121089 5.430064 46 H 3.332376 3.678590 4.771556 5.477326 5.249570 47 H 4.010727 4.743398 5.667698 5.991346 5.427271 48 H 2.669075 3.205855 3.957404 4.272391 3.877655 31 32 33 34 35 31 C 0.000000 32 H 6.408488 0.000000 33 H 2.985803 4.162235 0.000000 34 H 4.435170 5.012075 4.928380 0.000000 35 H 2.823034 7.125890 4.723101 3.494268 0.000000 36 H 7.844617 8.823151 8.540505 5.240495 5.211905 37 H 9.100589 8.398650 9.218012 5.625573 6.805911 38 H 10.991421 9.119807 10.834879 7.002004 8.928491 39 H 9.425198 7.400030 9.455522 4.997897 8.072670 40 H 7.126318 6.512460 7.556202 2.755442 5.623739 41 H 3.366938 5.160053 4.110545 3.168632 4.522085 42 H 3.386794 7.810512 4.654824 6.930187 6.062211 43 H 2.135496 7.895837 3.966494 6.556836 4.571280 44 H 2.819348 5.160289 2.701147 3.632103 2.565124 45 H 4.112964 4.601919 3.798851 2.537826 3.069302 46 H 4.259638 7.385771 6.174267 2.651935 3.061315 47 H 4.434031 8.584140 6.758985 3.894318 2.513376 48 H 3.078353 7.834959 5.639186 3.746411 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.336558 0.000000 38 H 4.726972 2.457849 0.000000 39 H 6.291332 4.956957 4.302716 0.000000 40 H 4.746942 4.297682 4.956361 2.472530 0.000000 41 H 8.220919 8.792498 10.068852 7.338628 5.459835 42 H 11.094660 12.212318 13.880704 11.576589 9.511256 43 H 9.717272 11.122347 13.085527 11.532155 9.240408 44 H 5.987067 7.000687 8.946522 8.243198 6.076058 45 H 4.834304 5.445734 7.241027 6.599338 4.560284 46 H 5.818007 6.900150 8.476702 6.381239 4.041001 47 H 5.393552 7.007554 8.908176 7.554951 5.156783 48 H 6.714595 8.126155 9.937351 8.086517 5.700617 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950528 2.518976 0.000000 44 H 4.472771 5.981086 4.535981 0.000000 45 H 4.538764 7.176218 6.086204 1.772237 0.000000 46 H 3.518035 6.437437 6.084160 4.762069 4.409464 47 H 4.912102 6.911075 6.007951 4.909356 4.851880 48 H 3.563544 5.173850 4.576175 4.425114 4.755304 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320470 0.0729779 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5049926083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4625381854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3665 3575. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 0.000001572 0.000000945 2 9 0.000000444 0.000001776 0.000001220 3 9 -0.000001257 -0.000000128 -0.000000507 4 8 -0.000000318 -0.000000406 -0.000000056 5 7 0.000001499 -0.000000295 0.000000235 6 7 0.000000969 -0.000001169 -0.000000497 7 7 0.000002159 -0.000001304 0.000000376 8 7 0.000000048 0.000000221 0.000000013 9 7 -0.000000493 -0.000002738 -0.000002257 10 6 0.000001809 -0.000001082 -0.000000660 11 6 0.000001301 -0.000000361 0.000000275 12 6 0.000000675 0.000000358 0.000000635 13 6 -0.000000087 0.000000518 0.000000162 14 6 -0.000000744 0.000001091 0.000000560 15 6 -0.000001700 0.000001266 0.000000289 16 6 -0.000000569 0.000000988 -0.000000157 17 6 0.000000290 0.000000906 0.000000858 18 6 -0.000000093 0.000000271 0.000000383 19 6 0.000000033 -0.000002603 -0.000001369 20 6 -0.000000382 -0.000000295 -0.000000198 21 6 0.000000248 -0.000000482 -0.000000181 22 6 0.000000509 -0.000001268 -0.000000401 23 6 0.000000210 -0.000001964 -0.000001160 24 6 -0.000000571 -0.000001718 -0.000001078 25 6 -0.000000438 -0.000001027 -0.000000826 26 6 -0.000000563 0.000000506 0.000000054 27 6 -0.000000422 0.000000320 -0.000000522 28 6 -0.000000732 0.000000074 0.000000399 29 6 -0.000001124 0.000001147 0.000000277 30 6 -0.000000134 0.000001491 0.000000637 31 6 -0.000000095 0.000001170 0.000000755 32 1 0.000001855 -0.000002170 -0.000000835 33 1 0.000001622 0.000000021 0.000000601 34 1 -0.000000286 -0.000000240 -0.000000298 35 1 -0.000000041 0.000001530 0.000001011 36 1 0.000000283 0.000000976 0.000000662 37 1 0.000000861 -0.000000164 0.000000168 38 1 0.000000704 -0.000001289 -0.000000594 39 1 -0.000000894 -0.000002132 -0.000001584 40 1 -0.000000858 -0.000000882 -0.000000888 41 1 -0.000000875 -0.000000310 -0.000000406 42 1 -0.000000812 0.000001035 0.000000427 43 1 -0.000000019 0.000001831 0.000001116 44 1 0.000001389 0.000000815 0.000000927 45 1 0.000001058 0.000000066 0.000000568 46 1 -0.000001641 0.000000769 -0.000000031 47 1 -0.000001580 0.000001880 0.000000533 48 1 -0.000001553 0.000001427 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002738 RMS 0.000000992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000127 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -1.95D-10 DEPred=-1.74D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00014 0.00136 0.00249 0.00360 Eigenvalues --- 0.00486 0.00694 0.00785 0.00881 0.01036 Eigenvalues --- 0.01338 0.01383 0.01643 0.01698 0.01742 Eigenvalues --- 0.01806 0.01922 0.01981 0.01999 0.02049 Eigenvalues --- 0.02144 0.02177 0.02274 0.02300 0.02313 Eigenvalues --- 0.02389 0.02411 0.02539 0.02709 0.02721 Eigenvalues --- 0.03221 0.03293 0.03449 0.03681 0.04264 Eigenvalues --- 0.04362 0.04632 0.04862 0.05247 0.05334 Eigenvalues --- 0.05445 0.05683 0.06085 0.06271 0.06586 Eigenvalues --- 0.07203 0.07837 0.07967 0.09025 0.09710 Eigenvalues --- 0.10659 0.11013 0.11549 0.12345 0.13197 Eigenvalues --- 0.13516 0.14047 0.14075 0.14307 0.14635 Eigenvalues --- 0.15074 0.15602 0.15760 0.15817 0.16052 Eigenvalues --- 0.16764 0.16903 0.17448 0.17615 0.18478 Eigenvalues --- 0.18909 0.20284 0.20422 0.20665 0.21313 Eigenvalues --- 0.21552 0.22089 0.22252 0.22632 0.23022 Eigenvalues --- 0.23810 0.23878 0.24560 0.25194 0.25487 Eigenvalues --- 0.26271 0.27357 0.28291 0.28564 0.29236 Eigenvalues --- 0.30191 0.30668 0.31119 0.32507 0.33517 Eigenvalues --- 0.33659 0.33746 0.34162 0.34455 0.34617 Eigenvalues --- 0.35035 0.35290 0.35490 0.35544 0.35598 Eigenvalues --- 0.35676 0.35721 0.35886 0.36227 0.36428 Eigenvalues --- 0.37214 0.37306 0.37701 0.38678 0.39183 Eigenvalues --- 0.39748 0.41075 0.41604 0.42425 0.43377 Eigenvalues --- 0.44166 0.44689 0.45399 0.46209 0.46556 Eigenvalues --- 0.47396 0.48153 0.48877 0.49225 0.49760 Eigenvalues --- 0.50049 0.50443 0.52805 0.53500 0.57007 Eigenvalues --- 0.60328 0.63706 1.21604 Eigenvalue 1 is 7.00D-09 Eigenvector: D16 D15 D63 D62 D13 1 0.28047 0.26912 0.19874 0.18874 0.17044 D60 D30 D32 D59 D31 1 0.16976 0.16857 0.16371 0.16228 0.15261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-1.03157710D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03840 0.00748 0.49773 0.47248 -0.01609 Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00000 0.00000 3.27610 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04044 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71285 0.00000 0.00000 0.00000 0.00000 2.71284 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 -0.00001 1.95458 A16 1.90152 0.00000 0.00000 0.00000 0.00000 1.90153 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93091 0.00000 0.00000 0.00001 0.00001 1.93092 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91401 0.00000 0.00000 0.00000 -0.00001 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92741 0.00000 0.00000 0.00000 0.00000 1.92740 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89637 0.00000 0.00000 0.00000 0.00000 1.89638 A38 1.89102 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 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D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13787 0.00000 0.00000 -0.00001 0.00000 3.13786 D71 3.10412 0.00000 -0.00001 0.00000 0.00000 3.10412 D72 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02656 D73 2.83222 0.00000 0.00000 0.00000 -0.00001 2.83222 D74 -0.30737 0.00000 0.00000 0.00001 0.00000 -0.30737 D75 -0.32078 0.00000 -0.00001 0.00000 0.00000 -0.32079 D76 2.82281 0.00000 -0.00001 0.00001 0.00000 2.82281 D77 3.13208 0.00000 0.00000 0.00001 0.00001 3.13209 D78 -0.02835 0.00000 0.00000 0.00001 0.00001 -0.02835 D79 -0.01150 0.00000 0.00000 0.00000 0.00000 -0.01150 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13572 0.00000 0.00000 -0.00001 -0.00001 -3.13573 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00784 0.00000 0.00000 0.00000 0.00000 0.00783 D84 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D88 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D89 3.13837 0.00000 0.00000 0.00001 0.00000 3.13838 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00001 0.00000 0.00650 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14121 0.00000 0.00000 -0.00001 0.00000 3.14120 D94 0.00260 0.00000 0.00000 -0.00001 -0.00001 0.00259 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10930 0.00000 0.00000 0.00000 0.00000 -3.10929 D102 0.02669 0.00000 0.00000 0.00000 0.00000 0.02668 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13758 0.00000 0.00000 -0.00001 -0.00001 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D110 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D111 0.00350 0.00000 0.00000 0.00000 0.00000 0.00349 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D114 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D115 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D116 3.13996 0.00000 0.00000 0.00001 0.00001 3.13996 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13189 0.00000 0.00000 0.00000 0.00000 3.13188 D122 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00081 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.322420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992572 7.929259 6.676429 2 9 0 -2.010215 10.812058 2.836340 3 9 0 2.406623 9.473016 -0.004662 4 8 0 1.072761 8.393409 4.466313 5 7 0 1.119691 11.166044 5.085620 6 7 0 2.149021 10.902409 5.922046 7 7 0 2.709434 12.540056 4.466610 8 7 0 -0.511096 7.358959 6.486015 9 7 0 3.787754 4.282300 11.980715 10 6 0 3.073335 11.750885 5.512021 11 6 0 1.474227 12.137617 4.226549 12 6 0 -0.104097 10.395684 5.143562 13 6 0 -0.064843 9.168874 4.191193 14 6 0 -1.365205 8.318844 4.371058 15 6 0 -1.373259 7.103142 3.433094 16 6 0 -1.498680 7.859549 5.799542 17 6 0 -2.208924 7.238177 8.040446 18 6 0 -0.890683 7.009081 7.765406 19 6 0 2.996812 4.745346 11.270049 20 6 0 0.109852 6.431283 8.681858 21 6 0 -0.108048 6.401632 10.064629 22 6 0 0.832822 5.846575 10.917014 23 6 0 2.017091 5.317958 10.390767 24 6 0 2.250661 5.350229 9.011744 25 6 0 1.300419 5.904108 8.168145 26 6 0 0.060046 9.652961 2.749174 27 6 0 1.185041 9.327088 1.993793 28 6 0 1.309007 9.802152 0.698351 29 6 0 0.347643 10.602822 0.104263 30 6 0 -0.780358 10.934224 0.846546 31 6 0 -0.902605 10.458341 2.140679 32 1 0 4.042185 11.806807 5.987709 33 1 0 0.810156 12.515918 3.462767 34 1 0 0.910078 7.951513 5.318846 35 1 0 -2.220229 8.956014 4.134771 36 1 0 -2.757180 7.025078 8.945917 37 1 0 -1.010835 6.829954 10.485970 38 1 0 0.658631 5.829033 11.986660 39 1 0 3.169325 4.941170 8.607089 40 1 0 1.475261 5.925647 7.098991 41 1 0 1.959309 8.707861 2.426222 42 1 0 0.479448 10.957091 -0.910804 43 1 0 -1.564431 11.557476 0.433567 44 1 0 -0.944003 11.046230 4.897764 45 1 0 -0.211442 10.060700 6.175616 46 1 0 -0.493082 6.482667 3.614026 47 1 0 -2.269033 6.500640 3.600156 48 1 0 -1.365178 7.425129 2.389382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901208 0.000000 3 F 8.727627 5.419667 0.000000 4 O 4.650482 4.243986 4.788983 0.000000 5 N 5.469750 3.870514 5.516657 2.841346 0.000000 6 N 5.987044 5.179671 6.102080 3.093957 1.352269 7 N 7.658696 5.283829 5.430534 4.457957 2.190517 8 N 2.553277 5.243222 7.423692 2.767288 4.372010 9 N 9.349256 12.644121 13.133938 8.985469 10.101823 10 C 7.263326 5.820923 6.005579 4.045793 2.083406 11 C 6.607911 3.978835 5.086512 3.773295 1.344490 12 C 4.095879 3.021577 5.801658 2.419248 1.447228 13 C 4.035423 2.884468 4.879124 1.403987 2.488334 14 C 2.848655 2.997918 5.891157 2.440966 3.846018 15 C 3.718046 3.810235 5.632227 2.952176 5.045079 16 C 1.733639 4.214207 7.179377 2.945304 4.277670 17 C 1.718208 6.316235 9.540521 4.987830 5.936229 18 C 2.539791 6.325479 8.793018 4.081114 5.338839 19 C 8.192153 11.532682 12.240028 7.956202 9.110220 20 C 3.986315 7.606310 9.485933 4.748468 6.030809 21 C 4.704681 8.678609 10.823474 6.058269 6.999821 22 C 6.078961 9.901322 11.615116 6.939415 7.898367 23 C 6.761059 10.172202 11.201839 6.741611 7.946699 24 C 6.292582 9.280208 9.915507 5.595475 7.107549 25 C 4.975562 7.967209 8.986410 4.466767 6.101032 26 C 5.264310 2.374255 3.622487 2.358099 2.978465 27 C 6.429110 3.622801 2.346781 2.645320 3.597975 28 C 7.599258 4.075309 1.344366 4.029628 4.598279 29 C 7.842088 3.614903 2.351112 4.943155 5.072199 30 C 6.921795 2.342383 3.607843 4.795050 4.651202 31 C 5.597968 1.354939 4.065015 3.684371 3.641868 32 H 8.062104 6.895810 6.635522 4.773197 3.124950 33 H 6.769477 3.354108 4.881703 4.251017 2.133454 34 H 4.132095 4.782642 5.735360 0.973936 3.229790 35 H 2.847941 2.274847 6.229764 3.357116 4.116238 36 H 2.454288 7.226764 10.619329 6.050424 6.861460 37 H 4.432645 8.681747 11.345402 6.559118 7.246005 38 H 6.777963 10.755540 12.654086 7.956328 8.736168 39 H 7.115131 9.726074 9.761230 5.784424 7.439812 40 H 4.914728 7.361777 7.994570 3.630820 5.625110 41 H 6.572032 4.511426 2.587421 2.246513 3.717529 42 H 8.876306 4.501172 2.595684 5.986474 6.034126 43 H 7.360494 2.554935 4.506250 5.764473 5.385103 44 H 4.132287 2.332619 6.142921 3.360200 2.075687 45 H 3.539568 3.866638 6.737616 2.711227 2.044943 46 H 4.209322 4.652969 5.517733 2.613272 5.167267 47 H 3.468129 4.386198 6.609954 3.937054 5.954499 48 H 4.613170 3.476656 4.914445 3.345857 5.238198 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 4.466578 6.426008 0.000000 9 N 9.122432 11.216732 7.624807 0.000000 10 C 1.319995 1.359448 5.752027 9.906269 0.000000 11 C 2.203587 1.321107 5.646438 11.277655 2.087857 12 C 2.437078 3.601743 3.345075 9.963264 3.473961 13 C 3.301846 4.374625 2.956542 9.969842 4.273117 14 C 4.629272 5.867747 2.474657 10.037608 5.725499 15 C 5.747675 6.877251 3.182623 10.375694 6.759856 16 C 4.751814 6.433668 1.302750 8.885382 6.010698 17 C 6.075023 8.066751 2.305095 7.760353 7.393221 18 C 5.272171 7.377980 1.379617 6.862357 6.578441 19 C 8.199348 10.350211 6.482544 1.159762 9.068534 20 C 5.636110 7.864048 2.463308 5.387723 6.865002 21 C 6.520150 8.772472 3.726312 4.831173 7.711157 22 C 7.227970 9.483252 4.871055 3.508567 8.312324 23 C 7.153529 9.366626 5.079814 2.595336 8.142504 24 C 6.354783 8.518353 4.247542 3.509689 7.341202 25 C 5.545097 7.728033 2.868404 4.832473 6.662059 26 C 3.999007 4.278337 4.421835 11.311992 4.595054 27 C 4.340744 4.331486 5.189457 11.487498 4.671014 28 C 5.403996 4.863856 6.540567 12.802527 5.484691 29 C 6.097649 5.325506 7.210190 13.886450 6.163709 30 C 5.860288 5.278467 6.682711 13.750835 6.106107 31 C 4.879380 4.773921 5.351765 12.528738 5.370728 32 H 2.099123 2.151190 6.384671 9.622841 1.080776 33 H 3.231722 2.148382 6.122088 12.215319 3.147491 34 H 3.256780 5.001872 1.932133 8.131706 4.376325 35 H 5.106188 6.103856 3.316635 10.931528 6.142470 36 H 6.946101 8.964545 3.347759 7.718095 8.253472 37 H 6.884692 9.092764 4.065615 5.634827 8.101615 38 H 8.046115 10.285659 5.828039 3.490535 9.100554 39 H 6.617163 8.665918 4.887756 3.492551 7.480700 40 H 5.158228 7.225166 2.525023 5.646188 6.245455 41 H 4.131926 4.405859 4.940076 10.687242 4.474730 42 H 7.034081 6.032844 8.284966 14.889224 6.972162 43 H 6.658997 5.957922 7.441047 14.659833 6.880188 44 H 3.261386 3.970518 4.038058 10.876970 4.124664 45 H 2.518841 4.195167 2.735972 9.114968 3.753244 46 H 5.642852 6.904707 3.002754 9.652391 6.638963 47 H 6.654769 7.874671 3.486436 10.575418 7.730537 48 H 6.076248 6.861474 4.185241 11.332421 6.939988 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344162 1.553579 0.000000 14 C 4.760912 2.549592 1.563920 0.000000 15 C 5.838124 3.921391 2.560062 1.535504 0.000000 16 C 5.441907 2.967685 2.521310 1.506431 2.487560 17 C 7.219136 4.774105 4.810553 3.917156 4.684470 18 C 6.664698 4.354523 4.256961 3.669095 4.360121 19 C 10.323509 8.892457 8.891092 8.910284 9.277639 20 C 7.367058 5.318062 5.262222 4.931701 5.495501 21 C 8.335964 6.337931 6.492822 6.137826 6.787498 22 C 9.206027 7.409788 7.555140 7.334370 7.902835 23 C 9.208694 7.603677 7.589382 7.528755 7.942957 24 C 8.340839 6.779700 6.571249 6.589624 6.879450 25 C 7.377196 5.594195 5.323418 5.230141 5.568387 26 C 3.218084 2.512305 1.526224 2.538054 3.003945 27 C 3.601097 3.567186 2.532945 3.629283 3.682720 28 C 4.234368 4.702025 3.806370 4.779161 4.685939 29 C 4.540708 5.063745 4.350788 5.133804 5.127415 30 C 4.237420 4.383116 3.849038 4.427690 4.660360 31 C 3.580524 3.107868 2.563041 3.125065 3.626185 32 H 3.131378 4.460438 5.201330 6.634706 7.614300 33 H 1.080493 2.855928 3.535383 4.813795 5.836637 34 H 4.362894 2.652027 1.924588 2.492018 3.080491 35 H 4.876477 2.751059 2.166606 1.092191 2.154726 36 H 8.143422 5.732168 5.869578 4.953864 5.684413 37 H 8.574799 6.486750 6.781567 6.303532 7.067463 38 H 10.034080 8.262206 8.511595 8.263926 8.883435 39 H 8.593680 7.243137 6.916174 7.065027 7.216607 40 H 6.843939 5.128285 4.620144 4.608391 4.789505 41 H 3.903807 3.806616 2.724857 3.871191 3.833396 42 H 5.364291 6.108277 5.433632 6.185560 6.095482 43 H 4.894560 5.066201 4.698292 5.102182 5.373529 44 H 2.736694 1.090445 2.190121 2.809531 4.228175 45 H 3.309672 1.090355 2.180545 2.760736 4.197427 46 H 6.018633 4.219299 2.780687 2.169157 1.091987 47 H 6.795578 4.715975 3.511019 2.171880 1.092396 48 H 5.800427 4.242644 2.824543 2.173883 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431502 0.000000 18 C 2.226562 1.365976 0.000000 19 C 7.735255 6.613942 5.702599 0.000000 20 C 3.596535 2.537559 1.474721 4.227962 0.000000 21 C 4.717028 3.034931 2.503585 3.719742 1.400149 22 C 5.972980 4.411736 3.775516 2.453608 2.420845 23 C 6.316620 5.202927 4.267032 1.435575 2.792387 24 C 5.538275 4.939197 3.764730 2.454091 2.420861 25 C 4.155597 3.756532 2.486783 3.720523 1.399737 26 C 3.866613 6.243154 5.749485 10.262290 6.751180 27 C 4.882597 7.241861 6.556928 10.503513 7.366948 28 C 6.138319 8.535582 7.910951 11.839796 8.748548 29 C 6.585640 8.991100 8.552283 12.884211 9.541143 30 C 5.873822 8.213024 7.955473 12.697190 9.080807 31 C 4.527284 6.847129 6.598113 11.453784 7.747856 32 H 6.805692 8.010148 7.107150 8.880324 7.184562 33 H 5.698510 7.610817 7.192414 11.230179 8.046870 34 H 2.457976 4.200491 3.180656 7.074657 3.776415 35 H 2.119983 4.266777 4.328944 9.790783 5.699082 36 H 3.489963 1.079757 2.208546 6.611142 2.939761 37 H 4.822931 2.753660 2.729100 4.584934 2.160948 38 H 6.859841 5.077515 4.648857 2.674884 3.403760 39 H 6.179768 5.875618 4.633395 2.675716 3.403880 40 H 3.777946 4.022722 2.686192 4.594121 2.150692 41 H 4.904754 7.145184 6.286111 9.746343 6.909144 42 H 7.650915 10.058954 9.630196 13.903096 10.613138 43 H 6.517106 8.771336 8.654346 13.588208 9.854714 44 H 3.357947 5.096837 4.952251 9.789647 6.060339 45 H 2.577495 3.928633 3.507304 8.031135 4.422345 46 H 2.771915 4.807089 4.203469 8.591410 5.103831 47 H 2.697661 4.501528 4.416749 9.467705 5.611381 48 H 3.440311 5.716764 5.412937 10.250583 6.539013 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407682 1.399595 0.000000 24 C 2.788821 2.426248 1.399036 0.000000 25 C 2.414117 2.788949 2.407746 1.386147 0.000000 26 C 8.007202 9.044300 9.000902 7.907723 6.705048 27 C 8.681518 9.584461 9.342087 8.136497 7.060646 28 C 10.064728 10.967881 10.702911 9.477280 8.425713 29 C 10.819730 11.822558 11.684563 10.514487 9.381465 30 C 10.294147 11.397406 11.421923 10.345944 9.123459 31 C 8.937404 10.064996 10.149489 9.124003 7.869225 32 H 7.941135 8.373914 8.098957 7.351310 6.863923 33 H 9.045009 10.002323 10.063028 9.176781 8.130005 34 H 5.095210 5.981322 5.821123 4.711830 3.530260 35 H 6.793335 8.061548 8.386168 7.534946 6.162564 36 H 2.942466 4.261714 5.272145 5.280902 4.280843 37 H 1.084441 2.133520 3.385784 3.873021 3.401676 38 H 2.147060 1.083879 2.157194 3.407923 3.872801 39 H 3.872795 3.408043 2.156645 1.083982 2.147727 40 H 3.395355 3.872503 3.390967 2.142656 1.083569 41 H 8.242446 9.030475 8.656140 7.397816 6.423772 42 H 11.897794 12.889512 12.723588 11.533909 10.422761 43 H 11.020941 12.176366 12.284329 11.254776 9.999582 44 H 6.997686 8.150147 8.470789 7.718494 6.494170 45 H 5.340776 6.428856 6.725136 6.024459 4.851098 46 H 6.462592 7.449581 7.319955 6.160025 4.928628 47 H 6.816823 7.974065 8.116772 7.143974 5.827809 48 H 7.844574 8.946706 8.938797 7.825292 6.543165 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405833 1.385361 0.000000 29 C 2.824978 2.428798 1.385004 0.000000 30 C 2.442930 2.786011 2.380965 1.390394 0.000000 31 C 1.394848 2.378987 2.720684 2.393948 1.384265 32 H 5.566381 5.501240 6.282214 7.050827 7.102808 33 H 3.044406 3.530873 3.905813 3.892738 3.446172 34 H 3.196982 3.608848 4.993294 5.876874 5.635212 35 H 2.757765 4.039473 4.998043 5.054794 4.098655 36 H 7.296723 8.316994 9.605642 10.030705 9.208098 37 H 8.305069 9.120011 10.488713 11.129233 10.479344 38 H 10.015582 10.600513 11.984765 12.809260 12.338388 39 H 8.135340 8.179813 9.467738 10.597842 10.570843 40 H 5.900561 6.141423 7.484860 8.489624 8.322664 41 H 2.145859 1.081632 2.146137 3.402917 3.867538 42 H 3.907952 3.404623 2.147425 1.083162 2.162386 43 H 3.410006 3.868920 3.377562 2.162368 1.083405 44 H 2.750591 3.990153 4.925327 4.984236 4.056069 45 H 3.461281 4.469451 5.690258 6.121095 5.430074 46 H 3.332369 3.678584 4.771547 5.477310 5.249556 47 H 4.010724 4.743399 5.667700 5.991340 5.427264 48 H 2.669072 3.205862 3.957409 4.272383 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408506 0.000000 33 H 2.985814 4.162233 0.000000 34 H 4.435172 5.012062 4.928368 0.000000 35 H 2.823034 7.125884 4.723107 3.494264 0.000000 36 H 7.844617 8.823112 8.540501 5.240488 5.211906 37 H 9.100592 8.398597 9.218003 5.625564 6.805915 38 H 10.991419 9.119739 10.834859 7.001992 8.928494 39 H 9.425192 7.400001 9.455504 4.997890 8.072663 40 H 7.126319 6.512457 7.556201 2.755446 5.623733 41 H 3.366938 5.160041 4.110509 3.168631 4.522086 42 H 3.386794 7.810544 4.654829 6.930187 6.062210 43 H 2.135496 7.895873 3.966526 6.556838 4.571279 44 H 2.819369 5.160284 2.701162 3.632107 2.565134 45 H 4.112972 4.601906 3.798857 2.537820 3.069300 46 H 4.259630 7.385762 6.174255 2.651938 3.061316 47 H 4.434028 8.584131 6.758984 3.894314 2.513376 48 H 3.078344 7.834962 5.639182 3.746416 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726987 2.457851 0.000000 39 H 6.291338 4.956958 4.302718 0.000000 40 H 4.746940 4.297682 4.956362 2.472530 0.000000 41 H 8.220916 8.792487 10.068833 7.338611 5.459834 42 H 11.094659 12.212316 13.880694 11.576573 9.511251 43 H 9.717273 11.122353 13.085528 11.532148 9.240407 44 H 5.987055 7.000678 8.946510 8.243198 6.076069 45 H 4.834290 5.445722 7.241013 6.599336 4.560291 46 H 5.818025 6.900165 8.476714 6.381232 4.040993 47 H 5.393560 7.007563 8.908183 7.554936 5.156763 48 H 6.714602 8.126163 9.937358 8.086511 5.700611 41 42 43 44 45 41 H 0.000000 42 H 4.287747 0.000000 43 H 4.950528 2.518976 0.000000 44 H 4.472774 5.981105 4.536007 0.000000 45 H 4.538754 7.176224 6.086218 1.772237 0.000000 46 H 3.518037 6.437420 6.084143 4.762081 4.409465 47 H 4.912110 6.911069 6.007940 4.909367 4.851876 48 H 3.563562 5.173841 4.576156 4.425126 4.755304 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320466 0.0729781 0.0655354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5052772555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4628228271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= 0.000011 0.000005 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3665 3557. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001009 0.000001659 0.000000963 2 9 0.000000437 0.000001646 0.000001593 3 9 -0.000001450 -0.000000402 -0.000000729 4 8 -0.000000902 -0.000000213 -0.000000889 5 7 -0.000002439 -0.000000695 -0.000000143 6 7 0.000003275 0.000000904 -0.000002053 7 7 0.000001526 -0.000001624 -0.000000604 8 7 -0.000000561 0.000000990 0.000000225 9 7 0.000000641 -0.000003455 -0.000001759 10 6 0.000002191 -0.000002300 0.000001827 11 6 0.000002789 -0.000000554 0.000001259 12 6 0.000002198 -0.000000768 -0.000000106 13 6 -0.000000070 0.000001050 -0.000000706 14 6 -0.000000672 0.000001206 0.000000524 15 6 -0.000001710 0.000002124 0.000000516 16 6 0.000000791 0.000000499 0.000000849 17 6 0.000000899 0.000001005 0.000000444 18 6 0.000000736 -0.000000159 -0.000000548 19 6 -0.000000229 -0.000002167 -0.000000461 20 6 0.000000070 -0.000000205 0.000000162 21 6 0.000000815 -0.000000645 -0.000001911 22 6 0.000001210 -0.000001787 -0.000001098 23 6 -0.000001743 -0.000001425 -0.000002227 24 6 -0.000000502 -0.000001598 -0.000000607 25 6 -0.000001530 -0.000000179 -0.000000848 26 6 0.000000697 0.000000508 0.000001401 27 6 -0.000000311 0.000000673 -0.000001005 28 6 -0.000002044 0.000000632 0.000000211 29 6 0.000000629 0.000000518 0.000000533 30 6 0.000000018 0.000001494 0.000000585 31 6 -0.000000993 0.000001003 0.000000993 32 1 0.000002062 -0.000001919 -0.000000876 33 1 0.000001085 0.000000119 0.000000510 34 1 -0.000000262 -0.000000462 0.000000083 35 1 -0.000000330 0.000001294 0.000001136 36 1 -0.000000129 0.000000904 0.000001242 37 1 0.000000640 -0.000000173 0.000000491 38 1 0.000000759 -0.000001363 -0.000000458 39 1 -0.000000831 -0.000002220 -0.000001570 40 1 -0.000000804 -0.000000995 -0.000000617 41 1 -0.000000973 -0.000000555 -0.000000247 42 1 -0.000000888 0.000001108 0.000000468 43 1 -0.000000088 0.000001997 0.000001226 44 1 0.000001106 0.000000839 0.000000270 45 1 0.000000784 0.000000270 0.000001104 46 1 -0.000001643 0.000000719 0.000000067 47 1 -0.000001713 0.000001431 0.000000400 48 1 -0.000001534 0.000001271 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001724 RMS 0.000000393 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= -8.23D-11 DEPred=-2.32D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00063 0.00326 0.00369 0.00440 Eigenvalues --- 0.00526 0.00631 0.00843 0.00972 0.00994 Eigenvalues --- 0.01104 0.01431 0.01594 0.01627 0.01741 Eigenvalues --- 0.01853 0.01880 0.01972 0.02055 0.02062 Eigenvalues --- 0.02119 0.02160 0.02198 0.02249 0.02343 Eigenvalues --- 0.02357 0.02461 0.02537 0.02561 0.02691 Eigenvalues --- 0.03262 0.03307 0.03589 0.04214 0.04307 Eigenvalues --- 0.04502 0.04726 0.04829 0.05056 0.05284 Eigenvalues --- 0.05409 0.05709 0.06001 0.06232 0.07330 Eigenvalues --- 0.07513 0.07704 0.08083 0.08981 0.09426 Eigenvalues --- 0.10025 0.10604 0.12337 0.12613 0.13050 Eigenvalues --- 0.13422 0.13547 0.14179 0.14215 0.14478 Eigenvalues --- 0.14811 0.15468 0.15630 0.15848 0.15949 Eigenvalues --- 0.16325 0.17139 0.17949 0.18710 0.19244 Eigenvalues --- 0.19391 0.20024 0.20292 0.20937 0.21186 Eigenvalues --- 0.21626 0.21712 0.22136 0.22798 0.23171 Eigenvalues --- 0.23687 0.23921 0.24387 0.25393 0.26231 Eigenvalues --- 0.26874 0.27888 0.28334 0.28842 0.29632 Eigenvalues --- 0.30143 0.31208 0.31821 0.32723 0.33294 Eigenvalues --- 0.33821 0.33970 0.34473 0.34655 0.34792 Eigenvalues --- 0.34978 0.35289 0.35456 0.35495 0.35586 Eigenvalues --- 0.35700 0.35776 0.36089 0.36371 0.36623 Eigenvalues --- 0.36847 0.37224 0.37802 0.38724 0.38897 Eigenvalues --- 0.39453 0.39781 0.42016 0.42294 0.43426 Eigenvalues --- 0.44136 0.44736 0.45220 0.46039 0.46134 Eigenvalues --- 0.46897 0.47464 0.48883 0.49282 0.49871 Eigenvalues --- 0.50618 0.51140 0.52855 0.53151 0.57727 Eigenvalues --- 0.60694 0.63774 1.25504 Eigenvalue 1 is 3.25D-08 Eigenvector: D59 D57 D56 D54 D62 1 0.22140 0.21922 0.21848 0.21630 0.21548 D60 D58 D55 D5 D61 1 0.21330 0.20587 0.20295 -0.20013 0.19995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-7.65204722D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04805 0.20782 0.03522 0.18892 0.52000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27610 0.00000 0.00000 0.00000 0.00000 3.27611 R2 3.24694 0.00000 0.00000 0.00000 0.00000 3.24694 R3 2.56046 0.00000 0.00000 0.00000 0.00000 2.56046 R4 2.54048 0.00000 0.00000 0.00000 0.00000 2.54048 R5 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 0.00000 0.00000 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49653 0.00000 0.00000 0.00000 0.00000 2.49653 R13 2.46184 0.00000 0.00000 0.00000 0.00000 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04044 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 0.00000 0.00000 2.78682 R32 2.71284 0.00000 0.00000 0.00000 0.00000 2.71285 R33 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R34 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00000 0.00000 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 0.00000 0.00000 2.61728 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86167 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00000 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00001 1.95458 A16 1.90153 0.00000 0.00000 0.00000 0.00000 1.90152 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93092 0.00000 -0.00001 0.00000 -0.00001 1.93091 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A22 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A23 1.86924 0.00000 0.00000 0.00000 0.00000 1.86924 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92740 0.00000 0.00000 0.00000 0.00000 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A37 1.89638 0.00000 0.00000 0.00000 0.00000 1.89637 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A41 2.15276 0.00000 0.00000 0.00000 0.00000 2.15276 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24691 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11348 0.00000 0.00000 0.00000 0.00000 2.11348 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A51 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A52 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A53 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A54 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A55 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A56 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A57 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A58 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A59 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08823 0.00000 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0.01613 D89 3.13838 0.00000 0.00000 0.00000 -0.00001 3.13837 D90 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00649 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D94 0.00259 0.00000 0.00001 0.00000 0.00001 0.00260 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.10929 0.00000 0.00000 0.00000 0.00000 -3.10930 D102 0.02668 0.00000 0.00000 0.00000 0.00000 0.02669 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.13757 0.00000 0.00001 0.00000 0.00001 3.13757 D105 -0.02269 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10819 0.00000 0.00000 0.00000 -0.00001 3.10818 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13943 0.00000 0.00001 0.00000 0.00001 3.13944 D110 -0.00023 0.00000 0.00001 0.00000 0.00001 -0.00022 D111 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D112 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D113 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D114 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00030 D115 -0.00091 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D116 3.13996 0.00000 -0.00001 0.00000 -0.00001 3.13996 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D122 0.00081 0.00000 0.00001 0.00000 0.00001 0.00082 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.194718D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992574 7.929242 6.676426 2 9 0 -2.010207 10.812062 2.836354 3 9 0 2.406610 9.473004 -0.004675 4 8 0 1.072763 8.393400 4.466307 5 7 0 1.119690 11.166050 5.085611 6 7 0 2.149036 10.902415 5.922020 7 7 0 2.709424 12.540069 4.466587 8 7 0 -0.511088 7.358973 6.486021 9 7 0 3.787743 4.282285 11.980725 10 6 0 3.073341 11.750895 5.511991 11 6 0 1.474216 12.137627 4.226540 12 6 0 -0.104090 10.395680 5.143558 13 6 0 -0.064838 9.168870 4.191191 14 6 0 -1.365203 8.318845 4.371060 15 6 0 -1.373259 7.103140 3.433100 16 6 0 -1.498676 7.859551 5.799545 17 6 0 -2.208921 7.238166 8.040444 18 6 0 -0.890677 7.009084 7.765408 19 6 0 2.996799 4.745335 11.270063 20 6 0 0.109856 6.431289 8.681862 21 6 0 -0.108054 6.401627 10.064630 22 6 0 0.832809 5.846562 10.917018 23 6 0 2.017081 5.317949 10.390777 24 6 0 2.250662 5.350233 9.011756 25 6 0 1.300426 5.904120 8.168154 26 6 0 0.060051 9.652959 2.749175 27 6 0 1.185041 9.327083 1.993789 28 6 0 1.309002 9.802150 0.698348 29 6 0 0.347645 10.602833 0.104268 30 6 0 -0.780353 10.934237 0.846556 31 6 0 -0.902601 10.458345 2.140687 32 1 0 4.042198 11.806818 5.987664 33 1 0 0.810131 12.515932 3.462770 34 1 0 0.910086 7.951512 5.318846 35 1 0 -2.220228 8.956013 4.134776 36 1 0 -2.757181 7.025055 8.945912 37 1 0 -1.010845 6.829944 10.485970 38 1 0 0.658610 5.829012 11.986663 39 1 0 3.169328 4.941176 8.607105 40 1 0 1.475277 5.925665 7.099002 41 1 0 1.959305 8.707848 2.426213 42 1 0 0.479449 10.957109 -0.910796 43 1 0 -1.564423 11.557498 0.433584 44 1 0 -0.943998 11.046221 4.897753 45 1 0 -0.211437 10.060703 6.175616 46 1 0 -0.493086 6.482663 3.614040 47 1 0 -2.269036 6.500640 3.600158 48 1 0 -1.365169 7.425122 2.389386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901209 0.000000 3 F 8.727628 5.419667 0.000000 4 O 4.650487 4.243981 4.788984 0.000000 5 N 5.469765 3.870494 5.516664 2.841360 0.000000 6 N 5.987072 5.179653 6.102071 3.093965 1.352271 7 N 7.658713 5.283804 5.430540 4.457973 2.190519 8 N 2.553278 5.243210 7.423694 2.767286 4.372004 9 N 9.349255 12.644119 13.133960 8.985481 10.101847 10 C 7.263350 5.820903 6.005575 4.045805 2.083410 11 C 6.607924 3.978812 5.086527 3.773313 1.344490 12 C 4.095893 3.021565 5.801659 2.419251 1.447227 13 C 4.035431 2.884463 4.879123 1.403986 2.488337 14 C 2.848655 2.997914 5.891156 2.440965 3.846018 15 C 3.718035 3.810237 5.632226 2.952170 5.045079 16 C 1.733640 4.214201 7.179377 2.945304 4.277672 17 C 1.718209 6.316231 9.540523 4.987833 5.936242 18 C 2.539792 6.325470 8.793020 4.081115 5.338844 19 C 8.192152 11.532681 12.240053 7.956217 9.110245 20 C 3.986314 7.606300 9.485939 4.748471 6.030816 21 C 4.704678 8.678601 10.823484 6.058277 6.999837 22 C 6.078958 9.901316 11.615133 6.939426 7.898390 23 C 6.761057 10.172199 11.201858 6.741623 7.946721 24 C 6.292581 9.280204 9.915523 5.595483 7.107563 25 C 4.975562 7.967201 8.986418 4.466769 6.101037 26 C 5.264316 2.374255 3.622487 2.358096 2.978458 27 C 6.429115 3.622802 2.346781 2.645320 3.597976 28 C 7.599260 4.075309 1.344366 4.029628 4.598276 29 C 7.842091 3.614904 2.351110 4.943154 5.072183 30 C 6.921799 2.342384 3.607842 4.795048 4.651181 31 C 5.597971 1.354939 4.065015 3.684368 3.641852 32 H 8.062134 6.895790 6.635509 4.773206 3.124954 33 H 6.769481 3.354084 4.881734 4.251039 2.133452 34 H 4.132103 4.782638 5.735363 0.973936 3.229796 35 H 2.847940 2.274847 6.229764 3.357117 4.116237 36 H 2.454288 7.226762 10.619332 6.050430 6.861479 37 H 4.432644 8.681741 11.345413 6.559128 7.246025 38 H 6.777959 10.755535 12.654105 7.956341 8.736194 39 H 7.115131 9.726071 9.761248 5.784432 7.439825 40 H 4.914731 7.361769 7.994575 3.630816 5.625107 41 H 6.572035 4.511426 2.587424 2.246512 3.717541 42 H 8.876309 4.501173 2.595683 5.986473 6.034108 43 H 7.360498 2.554936 4.506250 5.764470 5.385077 44 H 4.132299 2.332595 6.142914 3.360198 2.075683 45 H 3.539585 3.866625 6.737622 2.711237 2.044945 46 H 4.209304 4.652972 5.517742 2.613266 5.167270 47 H 3.468117 4.386199 6.609949 3.937051 5.954501 48 H 4.613165 3.476667 4.914435 3.345844 5.238196 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 4.466580 6.426007 0.000000 9 N 9.122465 11.216774 7.624810 0.000000 10 C 1.319993 1.359449 5.752030 9.906311 0.000000 11 C 2.203585 1.321106 5.646435 11.277685 2.087858 12 C 2.437080 3.601743 3.345062 9.963273 3.473963 13 C 3.301845 4.374626 2.956537 9.969851 4.273117 14 C 4.629275 5.867746 2.474657 10.037613 5.725502 15 C 5.747675 6.877251 3.182627 10.375695 6.759857 16 C 4.751823 6.433671 1.302750 8.885384 6.010705 17 C 6.075050 8.066768 2.305095 7.760350 7.393246 18 C 5.272187 7.377990 1.379616 6.862357 6.578457 19 C 8.199384 10.350253 6.482548 1.159762 9.068578 20 C 5.636128 7.864063 2.463308 5.387724 6.865022 21 C 6.520181 8.772499 3.726311 4.831176 7.711191 22 C 7.228008 9.483289 4.871055 3.508571 8.312367 23 C 7.153562 9.366663 5.079816 2.595338 8.142543 24 C 6.354803 8.518378 4.247545 3.509687 7.341228 25 C 5.545107 7.728046 2.868406 4.832472 6.662072 26 C 3.998993 4.278327 4.421832 11.312000 4.595042 27 C 4.340732 4.331483 5.189457 11.487512 4.671005 28 C 5.403979 4.863846 6.540566 12.802543 5.484675 29 C 6.097622 5.325477 7.210188 13.886462 6.163679 30 C 5.860261 5.278433 6.682707 13.750843 6.106076 31 C 4.879361 4.773899 5.351758 12.528743 5.370707 32 H 2.099123 2.151191 6.384677 9.622895 1.080776 33 H 3.231720 2.148382 6.122082 12.215345 3.147492 34 H 3.256784 5.001881 1.932133 8.131714 4.376332 35 H 5.106191 6.103853 3.316632 10.931531 6.142472 36 H 6.946136 8.964569 3.347760 7.718090 8.253506 37 H 6.884730 9.092794 4.065615 5.634829 8.101654 38 H 8.046159 10.285702 5.828039 3.490541 9.100604 39 H 6.617178 8.665943 4.887761 3.492547 7.480723 40 H 5.158224 7.225169 2.525028 5.646186 6.245456 41 H 4.131923 4.405873 4.940076 10.687258 4.474733 42 H 7.034052 6.032810 8.284965 14.889237 6.972128 43 H 6.658967 5.957879 7.441043 14.659838 6.880151 44 H 3.261390 3.970514 4.038044 10.876980 4.124666 45 H 2.518853 4.195171 2.735962 9.114979 3.753253 46 H 5.642853 6.904714 3.002752 9.652387 6.638967 47 H 6.654774 7.874672 3.486448 10.575423 7.730541 48 H 6.076241 6.861469 4.185241 11.332419 6.939982 11 12 13 14 15 11 C 0.000000 12 C 2.523163 0.000000 13 C 3.344167 1.553578 0.000000 14 C 4.760913 2.549589 1.563920 0.000000 15 C 5.838127 3.921387 2.560060 1.535503 0.000000 16 C 5.441908 2.967682 2.521311 1.506431 2.487558 17 C 7.219147 4.774113 4.810557 3.917156 4.684462 18 C 6.664703 4.354520 4.256960 3.669093 4.360117 19 C 10.323539 8.892467 8.891102 8.910290 9.277642 20 C 7.367066 5.318059 5.262223 4.931701 5.495499 21 C 8.335981 6.337935 6.492826 6.137825 6.787493 22 C 9.206052 7.409797 7.555147 7.334371 7.902832 23 C 9.208720 7.603684 7.589389 7.528759 7.942957 24 C 8.340857 6.779701 6.571254 6.589628 6.879454 25 C 7.377204 5.594189 5.323417 5.230143 5.568391 26 C 3.218081 2.512300 1.526222 2.538055 3.003949 27 C 3.601106 3.567185 2.532945 3.629285 3.682722 28 C 4.234370 4.702021 3.806368 4.779162 4.685942 29 C 4.540692 5.063736 4.350785 5.133806 5.127424 30 C 4.237395 4.383104 3.849034 4.427692 4.660370 31 C 3.580508 3.107859 2.563038 3.125064 3.626189 32 H 3.131378 4.460441 5.201330 6.634709 7.614300 33 H 1.080494 2.855927 3.535391 4.813794 5.836642 34 H 4.362904 2.652024 1.924588 2.492022 3.080493 35 H 4.876475 2.751059 2.166610 1.092191 2.154726 36 H 8.143438 5.732181 5.869585 4.953864 5.684402 37 H 8.574817 6.486759 6.781574 6.303532 7.067457 38 H 10.034109 8.262218 8.511604 8.263927 8.883430 39 H 8.593700 7.243137 6.916178 7.065034 7.216614 40 H 6.843941 5.128274 4.620140 4.608395 4.789514 41 H 3.903829 3.806618 2.724857 3.871190 3.833392 42 H 5.364271 6.108267 5.433629 6.185562 6.095493 43 H 4.894527 5.066187 4.698288 5.102184 5.373541 44 H 2.736687 1.090445 2.190114 2.809519 4.228162 45 H 3.309673 1.090356 2.180550 2.760737 4.197428 46 H 6.018643 4.219295 2.780685 2.169155 1.091988 47 H 6.795580 4.715974 3.511020 2.171882 1.092396 48 H 5.800427 4.242640 2.824539 2.173884 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735257 6.613937 5.702599 0.000000 20 C 3.596534 2.537556 1.474720 4.227963 0.000000 21 C 4.717025 3.034925 2.503583 3.719742 1.400147 22 C 5.972979 4.411730 3.775514 2.453608 2.420845 23 C 6.316620 5.202921 4.267031 1.435576 2.792387 24 C 5.538277 4.939193 3.764729 2.454092 2.420861 25 C 4.155598 3.756529 2.486782 3.720524 1.399736 26 C 3.866614 6.243156 5.749483 10.262300 6.751179 27 C 4.882598 7.241865 6.556929 10.503530 7.366951 28 C 6.138319 8.535583 7.910951 11.839814 8.748552 29 C 6.585641 8.991101 8.552282 12.884225 9.541144 30 C 5.873821 8.213025 7.955470 12.697199 9.080805 31 C 4.527281 6.847128 6.598108 11.453790 7.747852 32 H 6.805703 8.010180 7.107171 8.880379 7.184590 33 H 5.698507 7.610820 7.192413 11.230205 8.046874 34 H 2.457979 4.200496 3.180658 7.074668 3.776417 35 H 2.119982 4.266775 4.328941 9.790786 5.699080 36 H 3.489964 1.079758 2.208547 6.611134 2.939758 37 H 4.822930 2.753657 2.729100 4.584932 2.160949 38 H 6.859839 5.077508 4.648855 2.674883 3.403759 39 H 6.179771 5.875614 4.633394 2.675718 3.403880 40 H 3.777949 4.022721 2.686193 4.594122 2.150692 41 H 4.904754 7.145185 6.286112 9.746362 6.909148 42 H 7.650916 10.058955 9.630195 13.903111 10.613139 43 H 6.517106 8.771335 8.654342 13.588215 9.854710 44 H 3.357940 5.096844 4.952248 9.789656 6.060336 45 H 2.577496 3.928644 3.507304 8.031146 4.422346 46 H 2.771906 4.807071 4.203458 8.591408 5.103822 47 H 2.697665 4.501522 4.416752 9.467711 5.611385 48 H 3.440310 5.716759 5.412933 10.250583 6.539010 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407680 1.399593 0.000000 24 C 2.788819 2.426246 1.399035 0.000000 25 C 2.414115 2.788948 2.407746 1.386147 0.000000 26 C 8.007204 9.044306 9.000909 7.907728 6.705048 27 C 8.681525 9.584473 9.342101 8.136508 7.060650 28 C 10.064734 10.967892 10.702925 9.477292 8.425718 29 C 10.819732 11.822565 11.684574 10.514496 9.381468 30 C 10.294146 11.397409 11.421929 10.345948 9.123460 31 C 8.937402 10.064998 10.149492 9.124005 7.869222 32 H 7.941180 8.373969 8.099007 7.351342 6.863942 33 H 9.045018 10.002340 10.063049 9.176798 8.130011 34 H 5.095216 5.981331 5.821132 4.711835 3.530261 35 H 6.793331 8.061546 8.386169 7.534949 6.162564 36 H 2.942460 4.261706 5.272136 5.280896 4.280839 37 H 1.084442 2.133519 3.385782 3.873019 3.401675 38 H 2.147061 1.083879 2.157193 3.407922 3.872800 39 H 3.872793 3.408041 2.156645 1.083982 2.147728 40 H 3.395353 3.872501 3.390966 2.142656 1.083569 41 H 8.242454 9.030488 8.656155 7.397827 6.423776 42 H 11.897797 12.889520 12.723599 11.533920 10.422765 43 H 11.020938 12.176366 12.284332 11.254779 9.999581 44 H 6.997691 8.150156 8.470796 7.718494 6.494164 45 H 5.340783 6.428867 6.725146 6.024463 4.851095 46 H 6.462580 7.449571 7.319949 6.160024 4.928626 47 H 6.816821 7.974064 8.116776 7.143984 5.827819 48 H 7.844569 8.946701 8.938794 7.825292 6.543165 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405832 1.385360 0.000000 29 C 2.824978 2.428797 1.385002 0.000000 30 C 2.442930 2.786011 2.380964 1.390395 0.000000 31 C 1.394848 2.378988 2.720684 2.393949 1.384266 32 H 5.566365 5.501225 6.282191 7.050791 7.102773 33 H 3.044413 3.530895 3.905831 3.892734 3.446153 34 H 3.196982 3.608850 4.993295 5.876875 5.635211 35 H 2.757771 4.039478 4.998045 5.054797 4.098658 36 H 7.296728 8.316999 9.605645 10.030708 9.208101 37 H 8.305073 9.120020 10.488720 11.129237 10.479344 38 H 10.015590 10.600527 11.984778 12.809268 12.338392 39 H 8.135346 8.179825 9.467752 10.597853 10.570850 40 H 5.900559 6.141424 7.484863 8.489627 8.322664 41 H 2.145858 1.081632 2.146138 3.402917 3.867538 42 H 3.907952 3.404623 2.147424 1.083162 2.162385 43 H 3.410006 3.868920 3.377561 2.162368 1.083405 44 H 2.750579 3.990145 4.925315 4.984218 4.056047 45 H 3.461280 4.469455 5.690259 6.121089 5.430064 46 H 3.332377 3.678594 4.771560 5.477328 5.249572 47 H 4.010727 4.743401 5.667700 5.991347 5.427272 48 H 2.669075 3.205858 3.957407 4.272393 3.877657 31 32 33 34 35 31 C 0.000000 32 H 6.408483 0.000000 33 H 2.985803 4.162234 0.000000 34 H 4.435171 5.012068 4.928380 0.000000 35 H 2.823036 7.125887 4.723102 3.494268 0.000000 36 H 7.844618 8.823154 8.540509 5.240495 5.211904 37 H 9.100591 8.398647 9.218012 5.625573 6.805913 38 H 10.991421 9.119803 10.834879 7.002002 8.928492 39 H 9.425196 7.400028 9.455523 4.997895 8.072668 40 H 7.126316 6.512459 7.556204 2.755441 5.623736 41 H 3.366938 5.160038 4.110542 3.168632 4.522087 42 H 3.386794 7.810502 4.654821 6.930187 6.062214 43 H 2.135496 7.895833 3.966494 6.556837 4.571283 44 H 2.819349 5.160288 2.701148 3.632102 2.565125 45 H 4.112965 4.601919 3.798852 2.537824 3.069301 46 H 4.259639 7.385765 6.174269 2.651938 3.061315 47 H 4.434030 8.584136 6.758985 3.894320 2.513375 48 H 3.078353 7.834953 5.639187 3.746413 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.336565 0.000000 38 H 4.726977 2.457849 0.000000 39 H 6.291332 4.956957 4.302717 0.000000 40 H 4.746939 4.297682 4.956361 2.472530 0.000000 41 H 8.220919 8.792497 10.068848 7.338624 5.459834 42 H 11.094662 12.212319 13.880703 11.576586 9.511255 43 H 9.717275 11.122350 13.085528 11.532153 9.240407 44 H 5.987069 7.000688 8.946522 8.243198 6.076058 45 H 4.834306 5.445733 7.241026 6.599338 4.560283 46 H 5.818005 6.900152 8.476702 6.381235 4.040997 47 H 5.393550 7.007560 8.908179 7.554949 5.156780 48 H 6.714595 8.126159 9.937352 8.086513 5.700613 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950529 2.518976 0.000000 44 H 4.472770 5.981086 4.535983 0.000000 45 H 4.538762 7.176217 6.086205 1.772237 0.000000 46 H 3.518040 6.437440 6.084161 4.762069 4.409464 47 H 4.912106 6.911077 6.007951 4.909356 4.851880 48 H 3.563548 5.173852 4.576176 4.425115 4.755304 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774412 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320471 0.0729780 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5052188918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4627644591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3672 3473. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 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 0.000000202 0.000001667 0.000001132 2 9 0.000000347 0.000001684 0.000001166 3 9 -0.000001295 -0.000000089 -0.000000454 4 8 -0.000000409 -0.000000182 -0.000000284 5 7 0.000001380 -0.000000411 0.000000181 6 7 0.000001361 -0.000000968 0.000000044 7 7 0.000001844 -0.000001163 -0.000000109 8 7 -0.000000214 0.000000029 -0.000000060 9 7 -0.000000113 -0.000002956 -0.000001861 10 6 0.000001768 -0.000001459 -0.000000383 11 6 0.000001623 -0.000000448 0.000000188 12 6 0.000000891 0.000000318 0.000000477 13 6 -0.000000121 0.000000449 0.000000236 14 6 -0.000000440 0.000001047 0.000000506 15 6 -0.000001436 0.000001314 0.000000348 16 6 -0.000000308 0.000001002 0.000000458 17 6 0.000000040 0.000000995 0.000000568 18 6 -0.000000162 0.000000270 0.000000227 19 6 -0.000000236 -0.000002436 -0.000001621 20 6 0.000000035 -0.000000527 -0.000000286 21 6 0.000000402 -0.000000615 -0.000000192 22 6 0.000000415 -0.000001165 -0.000000676 23 6 0.000000019 -0.000001751 -0.000001124 24 6 -0.000000585 -0.000001715 -0.000001156 25 6 -0.000000514 -0.000001035 -0.000000742 26 6 -0.000000356 0.000000645 0.000000269 27 6 -0.000000763 0.000000166 -0.000000053 28 6 -0.000000830 0.000000330 -0.000000209 29 6 -0.000000704 0.000000837 0.000000362 30 6 -0.000000267 0.000001354 0.000000830 31 6 0.000000032 0.000001291 0.000000792 32 1 0.000001921 -0.000002054 -0.000000614 33 1 0.000001483 0.000000075 0.000000456 34 1 -0.000000365 -0.000000300 -0.000000265 35 1 -0.000000203 0.000001653 0.000000887 36 1 0.000000393 0.000001101 0.000000745 37 1 0.000000784 -0.000000133 0.000000150 38 1 0.000000745 -0.000001283 -0.000000571 39 1 -0.000000907 -0.000002084 -0.000001572 40 1 -0.000000872 -0.000000945 -0.000000875 41 1 -0.000000906 -0.000000313 -0.000000527 42 1 -0.000000812 0.000001010 0.000000354 43 1 -0.000000038 0.000001887 0.000001170 44 1 0.000001116 0.000000820 0.000000867 45 1 0.000001100 0.000000140 0.000000430 46 1 -0.000001702 0.000000759 -0.000000089 47 1 -0.000001714 0.000001715 0.000000508 48 1 -0.000001629 0.000001473 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000000977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000483 RMS 0.000000102 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= 8.64D-12 DEPred=-1.19D-10 R=-7.23D-02 Trust test=-7.23D-02 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00007 0.00142 0.00349 0.00571 Eigenvalues --- 0.00790 0.00874 0.00941 0.01084 0.01238 Eigenvalues --- 0.01308 0.01551 0.01627 0.01689 0.01867 Eigenvalues --- 0.01925 0.02012 0.02040 0.02091 0.02134 Eigenvalues --- 0.02158 0.02190 0.02272 0.02306 0.02353 Eigenvalues --- 0.02537 0.02631 0.02712 0.02792 0.03012 Eigenvalues --- 0.03440 0.03692 0.03773 0.04097 0.04406 Eigenvalues --- 0.04559 0.04914 0.05113 0.05411 0.05605 Eigenvalues --- 0.05744 0.05983 0.06271 0.06633 0.07482 Eigenvalues --- 0.08043 0.08169 0.08868 0.09119 0.09954 Eigenvalues --- 0.10508 0.11743 0.12804 0.13071 0.13520 Eigenvalues --- 0.13582 0.14115 0.14281 0.14803 0.15050 Eigenvalues --- 0.15173 0.15578 0.15797 0.15968 0.16195 Eigenvalues --- 0.16913 0.17443 0.18379 0.18994 0.19275 Eigenvalues --- 0.19796 0.20261 0.20808 0.21272 0.21454 Eigenvalues --- 0.21811 0.22160 0.22957 0.23190 0.23710 Eigenvalues --- 0.24356 0.24809 0.25943 0.26167 0.26728 Eigenvalues --- 0.27330 0.28157 0.28403 0.29326 0.29888 Eigenvalues --- 0.30784 0.31317 0.32740 0.33626 0.33816 Eigenvalues --- 0.34010 0.34113 0.34255 0.34714 0.35045 Eigenvalues --- 0.35265 0.35452 0.35542 0.35589 0.35650 Eigenvalues --- 0.36005 0.36145 0.36274 0.36458 0.36700 Eigenvalues --- 0.37530 0.37893 0.38782 0.38955 0.39246 Eigenvalues --- 0.39967 0.40721 0.42116 0.43518 0.43741 Eigenvalues --- 0.44312 0.44725 0.45293 0.46406 0.46844 Eigenvalues --- 0.47713 0.48164 0.48898 0.49821 0.50876 Eigenvalues --- 0.51364 0.52483 0.53390 0.60099 0.60552 Eigenvalues --- 0.63304 1.02336 1.22089 Eigenvalue 1 is 1.41D-07 Eigenvector: D60 D62 D57 D59 D61 1 -0.25817 -0.24735 -0.22787 -0.21704 -0.21613 D54 D56 D58 D55 D113 1 -0.20502 -0.19419 -0.18583 -0.16298 -0.14403 Eigenvalue 2 is 7.02D-05 Eigenvector: D52 D48 D50 D107 D6 1 0.25433 0.22404 0.21485 -0.19634 -0.18321 D123 D32 D121 D43 D44 1 0.16724 -0.16145 0.15760 0.15300 0.14900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-5.72277883D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.40331 0.31784 -0.54646 0.07990 -0.25458 Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27611 0.00000 0.00000 0.00002 0.00002 3.27612 R2 3.24694 0.00000 0.00000 0.00001 0.00001 3.24695 R3 2.56046 0.00000 0.00000 0.00001 0.00001 2.56047 R4 2.54048 0.00000 0.00000 0.00001 0.00001 2.54049 R5 2.65315 0.00000 0.00000 0.00001 0.00001 2.65316 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55542 0.00000 0.00000 0.00001 0.00000 2.55543 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00000 -0.00001 -0.00001 2.73486 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49443 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.49653 0.00000 0.00000 0.00001 0.00001 2.49653 R13 2.46184 0.00000 0.00000 -0.00001 -0.00001 2.46183 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04184 R18 2.93584 0.00000 0.00000 0.00000 0.00000 2.93584 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95538 0.00000 0.00000 0.00000 0.00000 2.95539 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78682 0.00000 0.00000 -0.00001 -0.00001 2.78681 R32 2.71285 0.00000 0.00000 -0.00002 -0.00002 2.71283 R33 2.64590 0.00000 0.00000 0.00001 0.00001 2.64590 R34 2.64512 0.00000 0.00000 -0.00001 -0.00001 2.64511 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64485 0.00000 0.00000 0.00001 0.00001 2.64486 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64379 0.00000 0.00000 0.00001 0.00001 2.64380 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63372 0.00000 0.00000 0.00000 0.00000 2.63371 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61728 0.00000 0.00000 -0.00001 0.00000 2.61727 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86167 0.00000 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-0.00872 D124 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.013578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992579 7.929293 6.676482 2 9 0 -2.010211 10.812033 2.836297 3 9 0 2.406728 9.473050 -0.004584 4 8 0 1.072747 8.393416 4.466342 5 7 0 1.119653 11.166101 5.085588 6 7 0 2.148994 10.902493 5.922015 7 7 0 2.709402 12.540084 4.466521 8 7 0 -0.511099 7.359010 6.486050 9 7 0 3.787766 4.282171 11.980626 10 6 0 3.073305 11.750955 5.511962 11 6 0 1.474191 12.137638 4.226476 12 6 0 -0.104116 10.395721 5.143543 13 6 0 -0.064851 9.168888 4.191202 14 6 0 -1.365221 8.318871 4.371093 15 6 0 -1.373292 7.103154 3.433150 16 6 0 -1.498682 7.859591 5.799583 17 6 0 -2.208918 7.238195 8.040489 18 6 0 -0.890678 7.009103 7.765438 19 6 0 2.996821 4.745260 11.269990 20 6 0 0.109851 6.431276 8.681870 21 6 0 -0.108045 6.401593 10.064644 22 6 0 0.832826 5.846511 10.917015 23 6 0 2.017095 5.317904 10.390748 24 6 0 2.250657 5.350213 9.011722 25 6 0 1.300412 5.904116 8.168140 26 6 0 0.060063 9.652949 2.749178 27 6 0 1.185093 9.327108 1.993838 28 6 0 1.309072 9.802152 0.698390 29 6 0 0.347699 10.602774 0.104259 30 6 0 -0.780328 10.934164 0.846509 31 6 0 -0.902593 10.458303 2.140650 32 1 0 4.042158 11.806890 5.987640 33 1 0 0.810121 12.515912 3.462675 34 1 0 0.910075 7.951538 5.318887 35 1 0 -2.220255 8.956030 4.134812 36 1 0 -2.757177 7.025056 8.945950 37 1 0 -1.010837 6.829896 10.485996 38 1 0 0.658624 5.828935 11.986658 39 1 0 3.169311 4.941150 8.607048 40 1 0 1.475261 5.925698 7.098991 41 1 0 1.959368 8.707918 2.426307 42 1 0 0.479525 10.957030 -0.910808 43 1 0 -1.564410 11.557393 0.433508 44 1 0 -0.944022 11.046249 4.897708 45 1 0 -0.211471 10.060777 6.175611 46 1 0 -0.493134 6.482657 3.614106 47 1 0 -2.269078 6.500674 3.600214 48 1 0 -1.365184 7.425111 2.389429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727677 5.419670 0.000000 4 O 4.650484 4.243982 4.788976 0.000000 5 N 5.469765 3.870493 5.516595 2.841381 0.000000 6 N 5.987062 5.179655 6.101992 3.093988 1.352273 7 N 7.658715 5.283799 5.430386 4.457970 2.190519 8 N 2.553279 5.243225 7.423693 2.767270 4.372024 9 N 9.349252 12.644144 13.133839 8.985440 10.101924 10 C 7.263344 5.820901 6.005452 4.045816 2.083412 11 C 6.607930 3.978804 5.086405 3.773313 1.344490 12 C 4.095899 3.021572 5.801626 2.419263 1.447224 13 C 4.035444 2.884462 4.879122 1.403989 2.488340 14 C 2.848664 2.997911 5.891203 2.440967 3.846014 15 C 3.718038 3.810208 5.632315 2.952180 5.045083 16 C 1.733649 4.214219 7.179403 2.945292 4.277672 17 C 1.718213 6.316282 9.540543 4.987824 5.936268 18 C 2.539795 6.325508 8.793017 4.081102 5.338882 19 C 8.192149 11.532705 12.239944 7.956176 9.110313 20 C 3.986315 7.606340 9.485911 4.748456 6.030880 21 C 4.704683 8.678664 10.823460 6.058268 6.999913 22 C 6.078966 9.901377 11.615088 6.939415 7.898472 23 C 6.761061 10.172235 11.201784 6.741599 7.946794 24 C 6.292576 9.280212 9.915438 5.595448 7.107619 25 C 4.975556 7.967209 8.986358 4.466739 6.101089 26 C 5.264346 2.374257 3.622486 2.358093 2.978451 27 C 6.429151 3.622804 2.346781 2.645312 3.597929 28 C 7.599302 4.075309 1.344369 4.029621 4.598232 29 C 7.842135 3.614908 2.351110 4.943149 5.072168 30 C 6.921842 2.342389 3.607844 4.795048 4.651185 31 C 5.598010 1.354942 4.065016 3.684368 3.641856 32 H 8.062120 6.895786 6.635374 4.773212 3.124954 33 H 6.769502 3.354075 4.881602 4.251034 2.133458 34 H 4.132102 4.782651 5.735356 0.973936 3.229825 35 H 2.847940 2.274864 6.229837 3.357128 4.116233 36 H 2.454290 7.226826 10.619352 6.050423 6.861521 37 H 4.432648 8.681824 11.345408 6.559128 7.246108 38 H 6.777961 10.755605 12.654063 7.956332 8.736284 39 H 7.115122 9.726062 9.761140 5.784390 7.439879 40 H 4.914722 7.361748 7.994505 3.630770 5.625128 41 H 6.572064 4.511424 2.587429 2.246498 3.717467 42 H 8.876355 4.501179 2.595679 5.986466 6.034090 43 H 7.360537 2.554936 4.506256 5.764468 5.385086 44 H 4.132317 2.332602 6.142877 3.360201 2.075673 45 H 3.539585 3.866635 6.737595 2.711256 2.044941 46 H 4.209291 4.652957 5.517841 2.613291 5.167300 47 H 3.468117 4.386160 6.610049 3.937060 5.954498 48 H 4.613181 3.476635 4.914537 3.345846 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466599 6.426014 0.000000 9 N 9.122554 11.216852 7.624797 0.000000 10 C 1.319993 1.359447 5.752042 9.906402 0.000000 11 C 2.203587 1.321109 5.646445 11.277758 2.087861 12 C 2.437077 3.601741 3.345082 9.963329 3.473960 13 C 3.301849 4.374613 2.956540 9.969843 4.273113 14 C 4.629274 5.867734 2.474652 10.037590 5.725496 15 C 5.747689 6.877242 3.182615 10.375635 6.759862 16 C 4.751819 6.433665 1.302744 8.885367 6.010699 17 C 6.075065 8.066793 2.305096 7.760346 7.393263 18 C 5.272220 7.378020 1.379618 6.862347 6.578486 19 C 8.199462 10.350319 6.482536 1.159761 9.068655 20 C 5.636194 7.864119 2.463309 5.387718 6.865083 21 C 6.520253 8.772575 3.726316 4.831178 7.711263 22 C 7.228090 9.483372 4.871061 3.508574 8.312449 23 C 7.153643 9.366731 5.079816 2.595328 8.142621 24 C 6.354875 8.518424 4.247537 3.509674 7.341292 25 C 5.545173 7.728086 2.868398 4.832461 6.662129 26 C 3.998986 4.278296 4.421832 11.311969 4.595023 27 C 4.340682 4.331386 5.189455 11.487438 4.670930 28 C 5.403931 4.863744 6.540564 12.802459 5.484599 29 C 6.097604 5.325424 7.210188 13.886402 6.163643 30 C 5.860265 5.278417 6.682713 13.750820 6.106071 31 C 4.879366 4.773887 5.351766 12.528735 5.370704 32 H 2.099121 2.151189 6.384685 9.622993 1.080774 33 H 3.231726 2.148386 6.122096 12.215414 3.147497 34 H 3.256811 5.001886 1.932122 8.131674 4.376347 35 H 5.106188 6.103851 3.316627 10.931517 6.142469 36 H 6.946166 8.964614 3.347760 7.718092 8.253540 37 H 6.884803 9.092883 4.065620 5.634839 8.101732 38 H 8.046247 10.285799 5.828041 3.490565 9.100697 39 H 6.617254 8.665984 4.887749 3.492530 7.480790 40 H 5.158263 7.225171 2.525015 5.646169 6.245480 41 H 4.131839 4.405738 4.940068 10.687155 4.474618 42 H 7.034030 6.032751 8.284963 14.889166 6.972087 43 H 6.658977 5.957881 7.441046 14.659828 6.880157 44 H 3.261383 3.970512 4.038068 10.877053 4.124661 45 H 2.518847 4.195169 2.736001 9.115063 3.753250 46 H 5.642892 6.904728 3.002729 9.652300 6.638999 47 H 6.654782 7.874657 3.486442 10.575368 7.730542 48 H 6.076248 6.861451 4.185228 11.332344 6.939980 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344155 1.553581 0.000000 14 C 4.760899 2.549583 1.563923 0.000000 15 C 5.838112 3.921384 2.560062 1.535503 0.000000 16 C 5.441905 2.967685 2.521313 1.506431 2.487555 17 C 7.219178 4.774145 4.810573 3.917161 4.684451 18 C 6.664738 4.354560 4.256973 3.669095 4.360100 19 C 10.323602 8.892518 8.891095 8.910269 9.277587 20 C 7.367125 5.318116 5.262237 4.931698 5.495470 21 C 8.336060 6.338005 6.492850 6.137831 6.787470 22 C 9.206136 7.409869 7.555169 7.334376 7.902806 23 C 9.208787 7.603744 7.589397 7.528752 7.942922 24 C 8.340900 6.779743 6.571245 6.589608 6.879409 25 C 7.377243 5.594229 5.323412 5.230125 5.568349 26 C 3.218050 2.512299 1.526222 2.538072 3.003961 27 C 3.601018 3.567161 2.532943 3.629323 3.682787 28 C 4.234282 4.702000 3.806366 4.779196 4.685998 29 C 4.540646 5.063733 4.350785 5.133828 5.127443 30 C 4.237380 4.383114 3.849037 4.427703 4.660360 31 C 3.580494 3.107869 2.563039 3.125072 3.626175 32 H 3.131380 4.460435 5.201323 6.634701 7.614305 33 H 1.080497 2.855933 3.535377 4.813781 5.836618 34 H 4.362914 2.652048 1.924602 2.492031 3.080507 35 H 4.876471 2.751053 2.166623 1.092192 2.154722 36 H 8.143489 5.732226 5.869605 4.953869 5.684382 37 H 8.574910 6.486837 6.781608 6.303545 7.067438 38 H 10.034207 8.262295 8.511629 8.263931 8.883401 39 H 8.593735 7.243171 6.916159 7.065005 7.216558 40 H 6.843942 5.128285 4.620114 4.608366 4.789472 41 H 3.903715 3.806576 2.724851 3.871233 3.833486 42 H 5.364223 6.108263 5.433628 6.185584 6.095512 43 H 4.894527 5.066199 4.698287 5.102184 5.373511 44 H 2.736683 1.090442 2.190109 2.809506 4.228144 45 H 3.309672 1.090356 2.180560 2.760736 4.197434 46 H 6.018652 4.219310 2.780702 2.169158 1.091988 47 H 6.795560 4.715964 3.511019 2.171877 1.092394 48 H 5.800405 4.242635 2.824537 2.173890 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735242 6.613934 5.702590 0.000000 20 C 3.596531 2.537553 1.474717 4.227957 0.000000 21 C 4.717030 3.034925 2.503584 3.719744 1.400152 22 C 5.972984 4.411734 3.775517 2.453614 2.420851 23 C 6.316617 5.202924 4.267031 1.435567 2.792390 24 C 5.538263 4.939188 3.764721 2.454080 2.420857 25 C 4.155583 3.756522 2.486773 3.720515 1.399733 26 C 3.866625 6.243179 5.749495 10.262271 6.751184 27 C 4.882617 7.241882 6.556930 10.503461 7.366937 28 C 6.138338 8.535605 7.910953 11.839738 8.748536 29 C 6.585659 8.991131 8.552293 12.884172 9.541141 30 C 5.873839 8.213063 7.955493 12.697180 9.080821 31 C 4.527297 6.847166 6.598133 11.453783 7.747874 32 H 6.805692 8.010188 7.107194 8.880461 7.184646 33 H 5.698511 7.610865 7.192456 11.230266 8.046935 34 H 2.457974 4.200487 3.180646 7.074628 3.776401 35 H 2.119979 4.266779 4.328943 9.790774 5.699080 36 H 3.489969 1.079757 2.208548 6.611137 2.939756 37 H 4.822938 2.753654 2.729101 4.584941 2.160952 38 H 6.859842 5.077505 4.648853 2.674908 3.403762 39 H 6.179751 5.875606 4.633384 2.675703 3.403876 40 H 3.777928 4.022715 2.686184 4.594107 2.150688 41 H 4.904769 7.145189 6.286100 9.746266 6.909115 42 H 7.650934 10.058985 9.630204 13.903047 10.613132 43 H 6.517118 8.771375 8.654366 13.588206 9.854730 44 H 3.357948 5.096893 4.952299 9.789724 6.060405 45 H 2.577505 3.928682 3.507362 8.031225 4.422427 46 H 2.771892 4.807038 4.203420 8.591327 5.103769 47 H 2.697664 4.501510 4.416737 9.467663 5.611358 48 H 3.440312 5.716756 5.412918 10.250515 6.538979 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407685 1.399598 0.000000 24 C 2.788821 2.426252 1.399038 0.000000 25 C 2.414118 2.788955 2.407751 1.386147 0.000000 26 C 8.007223 9.044319 9.000899 7.907698 6.705025 27 C 8.681518 9.584453 9.342057 8.136449 7.060607 28 C 10.064727 10.967872 10.702877 9.477227 8.425670 29 C 10.819746 11.822567 11.684545 10.514444 9.381430 30 C 10.294182 11.397438 11.421929 10.345921 9.123439 31 C 8.937443 10.065033 10.149502 9.123990 7.869211 32 H 7.941246 8.374048 8.099086 7.351410 6.864000 33 H 9.045105 10.002430 10.063116 9.176835 8.130045 34 H 5.095205 5.981317 5.821108 4.711802 3.530233 35 H 6.793342 8.061557 8.386169 7.534933 6.162549 36 H 2.942462 4.261712 5.272142 5.280892 4.280832 37 H 1.084442 2.133523 3.385789 3.873021 3.401676 38 H 2.147058 1.083878 2.157203 3.407931 3.872806 39 H 3.872795 3.408047 2.156648 1.083983 2.147726 40 H 3.395354 3.872506 3.390968 2.142653 1.083567 41 H 8.242422 9.030441 8.656087 7.397751 6.423719 42 H 11.897807 12.889517 12.723562 11.533859 10.422720 43 H 11.020983 12.176405 12.284341 11.254758 9.999564 44 H 6.997779 8.150247 8.470870 7.718543 6.494208 45 H 5.340872 6.428959 6.725231 6.024534 4.851164 46 H 6.462531 7.449519 7.319889 6.159957 4.928564 47 H 6.816798 7.974040 8.116746 7.143946 5.827785 48 H 7.844546 8.946672 8.938749 7.825232 6.543113 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824978 2.428798 1.385000 0.000000 30 C 2.442933 2.786014 2.380963 1.390396 0.000000 31 C 1.394850 2.378989 2.720681 2.393949 1.384266 32 H 5.566343 5.501145 6.282109 7.050751 7.102764 33 H 3.044375 3.530801 3.905728 3.892671 3.446126 34 H 3.196987 3.608847 4.993292 5.876875 5.635219 35 H 2.757812 4.039537 4.998106 5.054850 4.098700 36 H 7.296756 8.317018 9.605670 10.030744 9.208149 37 H 8.305108 9.120029 10.488733 11.129273 10.479403 38 H 10.015608 10.600511 11.984762 12.809279 12.338431 39 H 8.135300 8.179749 9.467666 10.597778 10.570801 40 H 5.900513 6.141365 7.484798 8.489565 8.322616 41 H 2.145854 1.081632 2.146143 3.402920 3.867541 42 H 3.907950 3.404621 2.147420 1.083160 2.162387 43 H 3.410007 3.868923 3.377563 2.162374 1.083405 44 H 2.750573 3.990118 4.925290 4.984212 4.056054 45 H 3.461285 4.469439 5.690244 6.121090 5.430077 46 H 3.332398 3.678670 4.771624 5.477353 5.249570 47 H 4.010735 4.743465 5.667759 5.991365 5.427256 48 H 2.669084 3.205931 3.957472 4.272413 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408477 0.000000 33 H 2.985781 4.162237 0.000000 34 H 4.435180 5.012077 4.928389 0.000000 35 H 2.823073 7.125882 4.723103 3.494281 0.000000 36 H 7.844666 8.823179 8.540575 5.240486 5.211909 37 H 9.100652 8.398717 9.218119 5.625567 6.805930 38 H 10.991466 9.119894 10.834985 7.001988 8.928502 39 H 9.425162 7.400105 9.455547 4.997858 8.072644 40 H 7.126278 6.512486 7.556197 2.755400 5.623709 41 H 3.366937 5.159917 4.110431 3.168619 4.522145 42 H 3.386794 7.810454 4.654757 6.930185 6.062268 43 H 2.135494 7.895836 3.966486 6.556843 4.571310 44 H 2.819356 5.160282 2.701156 3.632121 2.565112 45 H 4.112978 4.601912 3.798862 2.537859 3.069290 46 H 4.259635 7.385797 6.174266 2.651959 3.061316 47 H 4.434009 8.584138 6.758954 3.894336 2.513355 48 H 3.078333 7.834950 5.639154 3.746418 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726977 2.457846 0.000000 39 H 6.291326 4.956959 4.302729 0.000000 40 H 4.746933 4.297681 4.956365 2.472525 0.000000 41 H 8.220922 8.792479 10.068803 7.338533 5.459769 42 H 11.094699 12.212353 13.880709 11.576500 9.511187 43 H 9.717327 11.122419 13.085579 11.532109 9.240359 44 H 5.987136 7.000790 8.946622 8.243236 6.076069 45 H 4.834357 5.445825 7.241120 6.599406 4.560326 46 H 5.817959 6.900106 8.476646 6.381161 4.040941 47 H 5.393525 7.007535 8.908148 7.554904 5.156753 48 H 6.714585 8.126145 9.937322 8.086439 5.700556 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950532 2.518986 0.000000 44 H 4.472727 5.981079 4.535993 0.000000 45 H 4.538728 7.176216 6.086218 1.772236 0.000000 46 H 3.518155 6.437463 6.084141 4.762069 4.409488 47 H 4.912202 6.911096 6.007911 4.909330 4.851881 48 H 3.563649 5.173874 4.576141 4.425097 4.755308 46 47 48 46 H 0.000000 47 H 1.776089 0.000000 48 H 1.774408 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320459 0.0729779 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5043173946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4618628899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-24863.chk" B after Tr= -0.000018 0.000023 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2369 81. Error on total polarization charges = 0.00961 SCF Done: E(RwB97XD) = -1794.99543458 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002695 0.000000524 0.000000397 2 9 0.000001611 -0.000000082 -0.000000912 3 9 -0.000003406 -0.000000114 0.000000090 4 8 -0.000000740 0.000001719 -0.000001224 5 7 0.000005011 -0.000001153 -0.000000046 6 7 -0.000000225 -0.000000501 -0.000000325 7 7 -0.000000983 -0.000000413 -0.000001974 8 7 0.000003652 -0.000003616 0.000003719 9 7 0.000002113 -0.000003552 -0.000000662 10 6 0.000000566 -0.000002836 -0.000000948 11 6 0.000004439 0.000001140 0.000000715 12 6 0.000001820 -0.000000655 0.000000045 13 6 0.000000706 -0.000000976 0.000003870 14 6 -0.000000208 0.000001661 -0.000001293 15 6 0.000000169 -0.000000017 0.000001261 16 6 -0.000005845 0.000003097 0.000000458 17 6 -0.000000115 0.000000685 -0.000002068 18 6 -0.000002859 0.000001602 -0.000001206 19 6 0.000000537 -0.000004154 0.000002429 20 6 -0.000000594 0.000002174 0.000004094 21 6 0.000002511 -0.000003063 -0.000001976 22 6 0.000000710 -0.000001675 -0.000005340 23 6 -0.000005928 0.000001494 -0.000006904 24 6 -0.000001345 -0.000002662 0.000000578 25 6 0.000002230 -0.000000772 0.000000744 26 6 -0.000002570 0.000002522 0.000000913 27 6 -0.000001967 -0.000000714 -0.000000545 28 6 0.000003070 -0.000001016 -0.000000085 29 6 -0.000001839 0.000002196 0.000001120 30 6 -0.000000730 0.000000934 0.000002501 31 6 -0.000000288 0.000001430 0.000002104 32 1 0.000002921 -0.000001682 -0.000000118 33 1 0.000002358 -0.000000664 0.000002320 34 1 -0.000002044 0.000000622 -0.000000545 35 1 0.000001213 0.000002566 0.000000383 36 1 0.000000420 0.000001841 0.000001285 37 1 0.000001304 0.000000158 0.000000287 38 1 0.000001939 -0.000001337 0.000000419 39 1 -0.000000769 -0.000001298 -0.000000976 40 1 -0.000001176 -0.000001926 -0.000002440 41 1 -0.000000616 -0.000000587 -0.000001256 42 1 -0.000001024 0.000001358 -0.000000605 43 1 0.000000552 0.000001882 0.000000601 44 1 -0.000001203 0.000001703 0.000000678 45 1 0.000000733 -0.000000695 -0.000000009 46 1 -0.000001509 0.000001377 0.000000169 47 1 -0.000003158 0.000001005 0.000000242 48 1 -0.000002137 0.000002471 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006904 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 0.000006048 RMS 0.000001095 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 173 80 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 8.66D-10 DEPred=-3.01D-11 R=-2.87D+01 Trust test=-2.87D+01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00044 0.00194 0.00313 0.00381 Eigenvalues --- 0.00449 0.00611 0.00837 0.00899 0.01151 Eigenvalues --- 0.01290 0.01419 0.01579 0.01614 0.01707 Eigenvalues --- 0.01873 0.01930 0.01989 0.02037 0.02099 Eigenvalues --- 0.02131 0.02177 0.02207 0.02240 0.02270 Eigenvalues --- 0.02344 0.02435 0.02578 0.02624 0.02637 Eigenvalues --- 0.03154 0.03180 0.03730 0.03951 0.04353 Eigenvalues --- 0.04464 0.04551 0.04802 0.04955 0.05121 Eigenvalues --- 0.05485 0.05832 0.06081 0.06350 0.06699 Eigenvalues --- 0.07328 0.07766 0.07919 0.08238 0.08711 Eigenvalues --- 0.09829 0.11649 0.12385 0.12657 0.13016 Eigenvalues --- 0.13509 0.13659 0.13979 0.14435 0.14793 Eigenvalues --- 0.14919 0.15565 0.15806 0.15978 0.16072 Eigenvalues --- 0.16414 0.17158 0.18139 0.18951 0.19167 Eigenvalues --- 0.19814 0.20282 0.20517 0.21199 0.21522 Eigenvalues --- 0.21645 0.21899 0.22434 0.22889 0.23264 Eigenvalues --- 0.23623 0.24168 0.24344 0.25879 0.26846 Eigenvalues --- 0.27213 0.27753 0.28030 0.28640 0.29258 Eigenvalues --- 0.29460 0.30934 0.31346 0.32435 0.33521 Eigenvalues --- 0.33760 0.34083 0.34526 0.34577 0.34909 Eigenvalues --- 0.35193 0.35213 0.35365 0.35519 0.35644 Eigenvalues --- 0.35730 0.35893 0.36255 0.36356 0.36510 Eigenvalues --- 0.37277 0.37408 0.38044 0.38561 0.38816 Eigenvalues --- 0.39757 0.40271 0.41394 0.41594 0.42992 Eigenvalues --- 0.43608 0.44645 0.45144 0.45971 0.46158 Eigenvalues --- 0.46974 0.47899 0.48493 0.49413 0.49796 Eigenvalues --- 0.50420 0.50935 0.51640 0.53537 0.57310 Eigenvalues --- 0.60301 0.63620 1.23700 Eigenvalue 1 is 1.10D-06 Eigenvector: D60 D57 D62 D59 D54 1 0.20854 0.20457 0.19852 0.19455 0.18471 D61 D58 D56 D21 D106 1 0.17995 0.17598 0.17469 -0.16963 0.16795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-5.68103542D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01910 0.46218 0.24744 0.20622 0.06505 Iteration 1 RMS(Cart)= 0.00005812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27612 0.00000 -0.00002 0.00000 -0.00002 3.27611 R2 3.24695 0.00000 -0.00001 0.00001 0.00000 3.24695 R3 2.56047 0.00000 -0.00001 -0.00001 -0.00001 2.56046 R4 2.54049 0.00000 -0.00001 0.00000 0.00000 2.54049 R5 2.65316 0.00000 -0.00001 0.00001 0.00000 2.65316 R6 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 R7 2.55543 0.00000 0.00000 0.00000 -0.00001 2.55542 R8 2.54072 0.00000 0.00000 0.00000 0.00000 2.54072 R9 2.73486 0.00000 0.00001 0.00000 0.00001 2.73487 R10 2.49443 0.00000 0.00000 0.00000 0.00000 2.49442 R11 2.56898 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49653 0.00000 -0.00001 0.00001 0.00000 2.49653 R13 2.46183 0.00001 0.00001 0.00000 0.00001 2.46184 R14 2.60710 0.00000 0.00000 0.00000 0.00000 2.60710 R15 2.19163 0.00000 0.00000 0.00000 0.00000 2.19163 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04184 0.00000 -0.00001 0.00000 -0.00001 2.04184 R18 2.93584 0.00000 0.00000 0.00000 -0.00001 2.93584 R19 2.06064 0.00000 0.00001 0.00000 0.00000 2.06064 R20 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R21 2.95539 0.00000 0.00000 0.00000 0.00000 2.95538 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 0.00000 0.00000 0.00000 2.90168 R24 2.84674 0.00000 0.00000 -0.00001 -0.00001 2.84674 R25 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06394 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R27 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58132 0.00000 0.00000 0.00000 0.00000 2.58132 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78681 0.00000 0.00001 0.00000 0.00000 2.78682 R32 2.71283 0.00001 0.00002 0.00000 0.00002 2.71285 R33 2.64590 0.00000 -0.00001 0.00000 -0.00001 2.64590 R34 2.64511 0.00000 0.00001 0.00000 0.00001 2.64512 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R37 2.64486 0.00000 -0.00001 0.00000 -0.00001 2.64485 R38 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R39 2.64380 0.00000 -0.00001 -0.00001 -0.00001 2.64379 R40 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63371 0.00000 0.00000 0.00000 0.00000 2.63372 R44 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R45 2.61795 0.00000 0.00000 -0.00001 -0.00001 2.61795 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61727 0.00000 0.00000 0.00001 0.00001 2.61728 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61588 0.00000 0.00000 0.00000 0.00000 2.61588 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56315 0.00000 0.00000 0.00000 0.00000 1.56315 A2 1.86169 0.00000 -0.00002 0.00000 -0.00001 1.86167 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 A5 2.25651 0.00000 0.00000 0.00001 0.00000 2.25651 A6 1.78807 0.00000 0.00000 0.00000 0.00000 1.78807 A7 1.78563 0.00000 0.00000 0.00000 0.00000 1.78562 A8 1.95793 0.00000 -0.00001 0.00000 -0.00001 1.95793 A9 2.00928 0.00000 0.00000 0.00000 0.00000 2.00928 A10 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A13 2.14434 0.00000 -0.00001 0.00000 0.00000 2.14433 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 -0.00001 1.95458 A16 1.90151 0.00000 0.00001 -0.00001 0.00000 1.90151 A17 1.85947 0.00000 0.00000 0.00000 0.00000 1.85947 A18 1.93090 0.00000 0.00001 0.00000 0.00001 1.93091 A19 1.91786 0.00000 -0.00001 0.00001 -0.00001 1.91785 A20 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A21 1.91401 0.00000 -0.00001 0.00000 -0.00001 1.91400 A22 1.92940 0.00000 0.00000 0.00000 0.00001 1.92941 A23 1.86923 0.00000 0.00001 0.00000 0.00001 1.86924 A24 1.91525 0.00000 0.00001 0.00000 0.00001 1.91526 A25 1.90794 0.00000 0.00000 -0.00001 0.00000 1.90793 A26 1.92742 0.00000 -0.00002 0.00000 -0.00001 1.92741 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A31 1.90246 0.00000 0.00001 0.00001 0.00001 1.90248 A32 1.88983 0.00000 0.00001 0.00000 0.00000 1.88983 A33 1.92242 0.00000 0.00000 0.00000 -0.00001 1.92242 A34 1.92576 0.00000 0.00000 0.00000 0.00001 1.92576 A35 1.92866 0.00000 -0.00001 0.00000 -0.00001 1.92865 A36 1.89887 0.00000 0.00001 0.00000 0.00001 1.89888 A37 1.89637 0.00000 0.00001 0.00000 0.00001 1.89638 A38 1.89103 0.00000 0.00000 0.00000 -0.00001 1.89102 A39 1.98467 0.00000 0.00000 0.00000 0.00000 1.98467 A40 2.14567 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0.00000 0.00000 0.00000 0.00000 2.09806 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09969 A63 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A64 2.08505 0.00000 0.00000 0.00000 -0.00001 2.08504 A65 2.09188 0.00000 0.00000 0.00000 0.00001 2.09189 A66 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A68 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08862 0.00000 0.00001 0.00000 0.00000 2.08862 A71 2.10147 0.00000 -0.00001 0.00001 0.00000 2.10147 A72 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A73 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A74 2.13795 0.00000 0.00000 0.00000 0.00000 2.13795 A75 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A76 2.10202 0.00000 0.00000 0.00000 0.00001 2.10203 A77 2.11890 0.00000 0.00000 0.00000 -0.00001 2.11889 A78 2.08152 0.00000 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0.00000 0.00001 -0.00001 -0.00001 0.30902 D68 -2.84774 0.00000 0.00002 -0.00001 0.00001 -2.84773 D69 -0.01463 0.00000 -0.00001 0.00000 0.00000 -0.01464 D70 3.13788 0.00000 -0.00001 -0.00001 -0.00002 3.13786 D71 3.10409 0.00000 0.00003 0.00001 0.00003 3.10413 D72 -0.02658 0.00000 0.00002 0.00000 0.00002 -0.02656 D73 2.83222 0.00000 0.00000 -0.00004 -0.00004 2.83218 D74 -0.30735 0.00000 -0.00002 -0.00004 -0.00006 -0.30741 D75 -0.32080 0.00000 0.00001 -0.00003 -0.00002 -0.32081 D76 2.82282 0.00000 -0.00001 -0.00003 -0.00004 2.82278 D77 3.13210 0.00000 -0.00001 -0.00002 -0.00003 3.13207 D78 -0.02832 0.00000 -0.00003 -0.00001 -0.00003 -0.02836 D79 -0.01150 0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11126 0.00000 -0.00001 0.00000 -0.00001 3.11125 D81 -3.13573 0.00000 0.00001 0.00000 0.00001 -3.13572 D82 -0.00034 0.00000 -0.00001 0.00001 0.00000 -0.00034 D83 0.00784 0.00000 0.00000 -0.00001 -0.00001 0.00783 D84 -3.13996 0.00000 -0.00002 0.00000 -0.00002 -3.13998 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13915 0.00000 -0.00002 0.00000 -0.00001 3.13913 D87 -3.11573 0.00000 0.00001 0.00001 0.00002 -3.11571 D88 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D89 3.13838 0.00000 -0.00001 -0.00002 -0.00003 3.13835 D90 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D91 0.00649 0.00000 0.00000 -0.00001 0.00000 0.00649 D92 -3.13120 0.00000 0.00001 0.00001 0.00002 -3.13118 D93 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D94 0.00260 0.00000 0.00000 0.00001 0.00000 0.00261 D95 -0.00430 0.00000 0.00000 -0.00001 -0.00001 -0.00431 D96 3.14029 0.00000 -0.00001 -0.00001 -0.00002 3.14027 D97 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D98 -3.13540 0.00000 0.00002 0.00001 0.00003 -3.13537 D99 3.13856 0.00000 0.00002 0.00001 0.00003 3.13859 D100 0.00319 0.00000 0.00004 0.00000 0.00004 0.00323 D101 -3.10929 0.00000 0.00000 0.00001 0.00001 -3.10928 D102 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D103 0.00157 0.00000 0.00002 0.00000 0.00002 0.00159 D104 3.13755 0.00000 0.00002 0.00000 0.00002 3.13757 D105 -0.02267 0.00000 -0.00002 -0.00001 -0.00003 -0.02270 D106 3.10819 0.00000 -0.00001 -0.00003 -0.00003 3.10816 D107 -3.13275 0.00000 -0.00005 0.00001 -0.00004 -3.13279 D108 -0.00189 0.00000 -0.00003 -0.00001 -0.00004 -0.00193 D109 3.13943 0.00000 0.00001 0.00003 0.00004 3.13947 D110 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D111 0.00349 0.00000 0.00001 0.00003 0.00004 0.00352 D112 -3.13616 0.00000 0.00000 0.00002 0.00002 -3.13615 D113 -3.14054 0.00000 -0.00003 -0.00003 -0.00006 -3.14060 D114 0.00032 0.00000 -0.00001 -0.00002 -0.00003 0.00029 D115 -0.00090 0.00000 -0.00002 -0.00002 -0.00003 -0.00094 D116 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995 D117 0.00061 0.00000 0.00001 0.00000 0.00001 0.00063 D118 3.14117 0.00000 0.00002 0.00002 0.00004 3.14120 D119 -3.14024 0.00000 -0.00001 -0.00001 -0.00001 -3.14025 D120 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D121 3.13185 0.00000 0.00003 -0.00001 0.00002 3.13188 D122 0.00080 0.00000 0.00001 0.00001 0.00002 0.00083 D123 -0.00872 0.00000 0.00002 -0.00002 0.00000 -0.00872 D124 -3.13977 0.00000 0.00001 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-8.349400D-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) 1.7336 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7182 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3549 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3444 -DE/DX = 0.0 ! ! R5 R(4,13) 1.404 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9739 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3523 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3445 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4472 -DE/DX = 0.0 ! ! R10 R(6,10) 1.32 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3211 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3027 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1598 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5355 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0922 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0924 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.366 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4747 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4356 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4001 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3997 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3996 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.399 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3861 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3937 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.385 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3843 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5618 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6661 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5952 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0059 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2887 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.449 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3086 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.181 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1235 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.619 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2562 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5225 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8612 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6149 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9893 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9487 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5401 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6331 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8848 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7123 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6643 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.547 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0995 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7363 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3165 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4325 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3724 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3923 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9965 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7178 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0038 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2793 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1464 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3382 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5033 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7975 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6543 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3476 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7135 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9373 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.3442 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3503 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8985 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7385 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.187 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2742 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.536 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0941 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7724 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1334 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6869 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3249 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9796 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.641 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2949 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0618 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8557 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9337 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2102 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.647 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0496 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3032 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6785 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4643 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8563 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2639 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6044 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.107 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9248 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6691 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4053 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.561 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9433 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4955 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1592 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4373 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4036 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2624 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3823 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3553 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4013 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.545 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.051 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9768 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0383 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0067 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2138 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4659 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3452 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.9827 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.1425 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.4983 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.304 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8255 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3699 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9727 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5171 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.88 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9452 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.3413 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.2249 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.8195 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.8941 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.0104 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1513 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4534 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0599 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6574 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2548 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8392 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4785 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6819 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.861 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.7144 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3179 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.9308 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.8194 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.0702 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.3169 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.9329 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.8815 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.7315 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.9812 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.6007 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.5403 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.2568 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.3168 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.5422 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.6607 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.7408 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.1182 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9153 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.7027 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8426 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0417 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0982 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1315 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7286 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6456 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7801 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4164 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8844 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2501 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0536 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7025 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.163 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6405 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7354 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1336 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1549 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.9761 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7058 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1631 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8387 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.786 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8534 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5219 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.272 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6134 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.3813 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7333 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4544 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6248 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6595 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2613 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6638 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0197 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4485 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9074 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4181 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8592 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5171 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.924 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8143 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0393 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3719 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4032 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9782 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1495 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2469 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9244 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0005 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6432 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8277 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.185 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1488 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5298 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.091 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7696 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3007 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0845 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4959 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1108 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8782 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0117 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2019 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6879 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9432 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0164 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0538 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9059 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0359 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9776 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9233 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0184 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4434 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0475 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4995 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992579 7.929293 6.676482 2 9 0 -2.010211 10.812033 2.836297 3 9 0 2.406728 9.473050 -0.004584 4 8 0 1.072747 8.393416 4.466342 5 7 0 1.119653 11.166101 5.085588 6 7 0 2.148994 10.902493 5.922015 7 7 0 2.709402 12.540084 4.466521 8 7 0 -0.511099 7.359010 6.486050 9 7 0 3.787766 4.282171 11.980626 10 6 0 3.073305 11.750955 5.511962 11 6 0 1.474191 12.137638 4.226476 12 6 0 -0.104116 10.395721 5.143543 13 6 0 -0.064851 9.168888 4.191202 14 6 0 -1.365221 8.318871 4.371093 15 6 0 -1.373292 7.103154 3.433150 16 6 0 -1.498682 7.859591 5.799583 17 6 0 -2.208918 7.238195 8.040489 18 6 0 -0.890678 7.009103 7.765438 19 6 0 2.996821 4.745260 11.269990 20 6 0 0.109851 6.431276 8.681870 21 6 0 -0.108045 6.401593 10.064644 22 6 0 0.832826 5.846511 10.917015 23 6 0 2.017095 5.317904 10.390748 24 6 0 2.250657 5.350213 9.011722 25 6 0 1.300412 5.904116 8.168140 26 6 0 0.060063 9.652949 2.749178 27 6 0 1.185093 9.327108 1.993838 28 6 0 1.309072 9.802152 0.698390 29 6 0 0.347699 10.602774 0.104259 30 6 0 -0.780328 10.934164 0.846509 31 6 0 -0.902593 10.458303 2.140650 32 1 0 4.042158 11.806890 5.987640 33 1 0 0.810121 12.515912 3.462675 34 1 0 0.910075 7.951538 5.318887 35 1 0 -2.220255 8.956030 4.134812 36 1 0 -2.757177 7.025056 8.945950 37 1 0 -1.010837 6.829896 10.485996 38 1 0 0.658624 5.828935 11.986658 39 1 0 3.169311 4.941150 8.607048 40 1 0 1.475261 5.925698 7.098991 41 1 0 1.959368 8.707918 2.426307 42 1 0 0.479525 10.957030 -0.910808 43 1 0 -1.564410 11.557393 0.433508 44 1 0 -0.944022 11.046249 4.897708 45 1 0 -0.211471 10.060777 6.175611 46 1 0 -0.493134 6.482657 3.614106 47 1 0 -2.269078 6.500674 3.600214 48 1 0 -1.365184 7.425111 2.389429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901251 0.000000 3 F 8.727677 5.419670 0.000000 4 O 4.650484 4.243982 4.788976 0.000000 5 N 5.469765 3.870493 5.516595 2.841381 0.000000 6 N 5.987062 5.179655 6.101992 3.093988 1.352273 7 N 7.658715 5.283799 5.430386 4.457970 2.190519 8 N 2.553279 5.243225 7.423693 2.767270 4.372024 9 N 9.349252 12.644144 13.133839 8.985440 10.101924 10 C 7.263344 5.820901 6.005452 4.045816 2.083412 11 C 6.607930 3.978804 5.086405 3.773313 1.344490 12 C 4.095899 3.021572 5.801626 2.419263 1.447224 13 C 4.035444 2.884462 4.879122 1.403989 2.488340 14 C 2.848664 2.997911 5.891203 2.440967 3.846014 15 C 3.718038 3.810208 5.632315 2.952180 5.045083 16 C 1.733649 4.214219 7.179403 2.945292 4.277672 17 C 1.718213 6.316282 9.540543 4.987824 5.936268 18 C 2.539795 6.325508 8.793017 4.081102 5.338882 19 C 8.192149 11.532705 12.239944 7.956176 9.110313 20 C 3.986315 7.606340 9.485911 4.748456 6.030880 21 C 4.704683 8.678664 10.823460 6.058268 6.999913 22 C 6.078966 9.901377 11.615088 6.939415 7.898472 23 C 6.761061 10.172235 11.201784 6.741599 7.946794 24 C 6.292576 9.280212 9.915438 5.595448 7.107619 25 C 4.975556 7.967209 8.986358 4.466739 6.101089 26 C 5.264346 2.374257 3.622486 2.358093 2.978451 27 C 6.429151 3.622804 2.346781 2.645312 3.597929 28 C 7.599302 4.075309 1.344369 4.029621 4.598232 29 C 7.842135 3.614908 2.351110 4.943149 5.072168 30 C 6.921842 2.342389 3.607844 4.795048 4.651185 31 C 5.598010 1.354942 4.065016 3.684368 3.641856 32 H 8.062120 6.895786 6.635374 4.773212 3.124954 33 H 6.769502 3.354075 4.881602 4.251034 2.133458 34 H 4.132102 4.782651 5.735356 0.973936 3.229825 35 H 2.847940 2.274864 6.229837 3.357128 4.116233 36 H 2.454290 7.226826 10.619352 6.050423 6.861521 37 H 4.432648 8.681824 11.345408 6.559128 7.246108 38 H 6.777961 10.755605 12.654063 7.956332 8.736284 39 H 7.115122 9.726062 9.761140 5.784390 7.439879 40 H 4.914722 7.361748 7.994505 3.630770 5.625128 41 H 6.572064 4.511424 2.587429 2.246498 3.717467 42 H 8.876355 4.501179 2.595679 5.986466 6.034090 43 H 7.360537 2.554936 4.506256 5.764468 5.385086 44 H 4.132317 2.332602 6.142877 3.360201 2.075673 45 H 3.539585 3.866635 6.737595 2.711256 2.044941 46 H 4.209291 4.652957 5.517841 2.613291 5.167300 47 H 3.468117 4.386160 6.610049 3.937060 5.954498 48 H 4.613181 3.476635 4.914537 3.345846 5.238195 6 7 8 9 10 6 N 0.000000 7 N 2.261465 0.000000 8 N 4.466599 6.426014 0.000000 9 N 9.122554 11.216852 7.624797 0.000000 10 C 1.319993 1.359447 5.752042 9.906402 0.000000 11 C 2.203587 1.321109 5.646445 11.277758 2.087861 12 C 2.437077 3.601741 3.345082 9.963329 3.473960 13 C 3.301849 4.374613 2.956540 9.969843 4.273113 14 C 4.629274 5.867734 2.474652 10.037590 5.725496 15 C 5.747689 6.877242 3.182615 10.375635 6.759862 16 C 4.751819 6.433665 1.302744 8.885367 6.010699 17 C 6.075065 8.066793 2.305096 7.760346 7.393263 18 C 5.272220 7.378020 1.379618 6.862347 6.578486 19 C 8.199462 10.350319 6.482536 1.159761 9.068655 20 C 5.636194 7.864119 2.463309 5.387718 6.865083 21 C 6.520253 8.772575 3.726316 4.831178 7.711263 22 C 7.228090 9.483372 4.871061 3.508574 8.312449 23 C 7.153643 9.366731 5.079816 2.595328 8.142621 24 C 6.354875 8.518424 4.247537 3.509674 7.341292 25 C 5.545173 7.728086 2.868398 4.832461 6.662129 26 C 3.998986 4.278296 4.421832 11.311969 4.595023 27 C 4.340682 4.331386 5.189455 11.487438 4.670930 28 C 5.403931 4.863744 6.540564 12.802459 5.484599 29 C 6.097604 5.325424 7.210188 13.886402 6.163643 30 C 5.860265 5.278417 6.682713 13.750820 6.106071 31 C 4.879366 4.773887 5.351766 12.528735 5.370704 32 H 2.099121 2.151189 6.384685 9.622993 1.080774 33 H 3.231726 2.148386 6.122096 12.215414 3.147497 34 H 3.256811 5.001886 1.932122 8.131674 4.376347 35 H 5.106188 6.103851 3.316627 10.931517 6.142469 36 H 6.946166 8.964614 3.347760 7.718092 8.253540 37 H 6.884803 9.092883 4.065620 5.634839 8.101732 38 H 8.046247 10.285799 5.828041 3.490565 9.100697 39 H 6.617254 8.665984 4.887749 3.492530 7.480790 40 H 5.158263 7.225171 2.525015 5.646169 6.245480 41 H 4.131839 4.405738 4.940068 10.687155 4.474618 42 H 7.034030 6.032751 8.284963 14.889166 6.972087 43 H 6.658977 5.957881 7.441046 14.659828 6.880157 44 H 3.261383 3.970512 4.038068 10.877053 4.124661 45 H 2.518847 4.195169 2.736001 9.115063 3.753250 46 H 5.642892 6.904728 3.002729 9.652300 6.638999 47 H 6.654782 7.874657 3.486442 10.575368 7.730542 48 H 6.076248 6.861451 4.185228 11.332344 6.939980 11 12 13 14 15 11 C 0.000000 12 C 2.523161 0.000000 13 C 3.344155 1.553581 0.000000 14 C 4.760899 2.549583 1.563923 0.000000 15 C 5.838112 3.921384 2.560062 1.535503 0.000000 16 C 5.441905 2.967685 2.521313 1.506431 2.487555 17 C 7.219178 4.774145 4.810573 3.917161 4.684451 18 C 6.664738 4.354560 4.256973 3.669095 4.360100 19 C 10.323602 8.892518 8.891095 8.910269 9.277587 20 C 7.367125 5.318116 5.262237 4.931698 5.495470 21 C 8.336060 6.338005 6.492850 6.137831 6.787470 22 C 9.206136 7.409869 7.555169 7.334376 7.902806 23 C 9.208787 7.603744 7.589397 7.528752 7.942922 24 C 8.340900 6.779743 6.571245 6.589608 6.879409 25 C 7.377243 5.594229 5.323412 5.230125 5.568349 26 C 3.218050 2.512299 1.526222 2.538072 3.003961 27 C 3.601018 3.567161 2.532943 3.629323 3.682787 28 C 4.234282 4.702000 3.806366 4.779196 4.685998 29 C 4.540646 5.063733 4.350785 5.133828 5.127443 30 C 4.237380 4.383114 3.849037 4.427703 4.660360 31 C 3.580494 3.107869 2.563039 3.125072 3.626175 32 H 3.131380 4.460435 5.201323 6.634701 7.614305 33 H 1.080497 2.855933 3.535377 4.813781 5.836618 34 H 4.362914 2.652048 1.924602 2.492031 3.080507 35 H 4.876471 2.751053 2.166623 1.092192 2.154722 36 H 8.143489 5.732226 5.869605 4.953869 5.684382 37 H 8.574910 6.486837 6.781608 6.303545 7.067438 38 H 10.034207 8.262295 8.511629 8.263931 8.883401 39 H 8.593735 7.243171 6.916159 7.065005 7.216558 40 H 6.843942 5.128285 4.620114 4.608366 4.789472 41 H 3.903715 3.806576 2.724851 3.871233 3.833486 42 H 5.364223 6.108263 5.433628 6.185584 6.095512 43 H 4.894527 5.066199 4.698287 5.102184 5.373511 44 H 2.736683 1.090442 2.190109 2.809506 4.228144 45 H 3.309672 1.090356 2.180560 2.760736 4.197434 46 H 6.018652 4.219310 2.780702 2.169158 1.091988 47 H 6.795560 4.715964 3.511019 2.171877 1.092394 48 H 5.800405 4.242635 2.824537 2.173890 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226563 1.365977 0.000000 19 C 7.735242 6.613934 5.702590 0.000000 20 C 3.596531 2.537553 1.474717 4.227957 0.000000 21 C 4.717030 3.034925 2.503584 3.719744 1.400152 22 C 5.972984 4.411734 3.775517 2.453614 2.420851 23 C 6.316617 5.202924 4.267031 1.435567 2.792390 24 C 5.538263 4.939188 3.764721 2.454080 2.420857 25 C 4.155583 3.756522 2.486773 3.720515 1.399733 26 C 3.866625 6.243179 5.749495 10.262271 6.751184 27 C 4.882617 7.241882 6.556930 10.503461 7.366937 28 C 6.138338 8.535605 7.910953 11.839738 8.748536 29 C 6.585659 8.991131 8.552293 12.884172 9.541141 30 C 5.873839 8.213063 7.955493 12.697180 9.080821 31 C 4.527297 6.847166 6.598133 11.453783 7.747874 32 H 6.805692 8.010188 7.107194 8.880461 7.184646 33 H 5.698511 7.610865 7.192456 11.230266 8.046935 34 H 2.457974 4.200487 3.180646 7.074628 3.776401 35 H 2.119979 4.266779 4.328943 9.790774 5.699080 36 H 3.489969 1.079757 2.208548 6.611137 2.939756 37 H 4.822938 2.753654 2.729101 4.584941 2.160952 38 H 6.859842 5.077505 4.648853 2.674908 3.403762 39 H 6.179751 5.875606 4.633384 2.675703 3.403876 40 H 3.777928 4.022715 2.686184 4.594107 2.150688 41 H 4.904769 7.145189 6.286100 9.746266 6.909115 42 H 7.650934 10.058985 9.630204 13.903047 10.613132 43 H 6.517118 8.771375 8.654366 13.588206 9.854730 44 H 3.357948 5.096893 4.952299 9.789724 6.060405 45 H 2.577505 3.928682 3.507362 8.031225 4.422427 46 H 2.771892 4.807038 4.203420 8.591327 5.103769 47 H 2.697664 4.501510 4.416737 9.467663 5.611358 48 H 3.440312 5.716756 5.412918 10.250515 6.538979 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407685 1.399598 0.000000 24 C 2.788821 2.426252 1.399038 0.000000 25 C 2.414118 2.788955 2.407751 1.386147 0.000000 26 C 8.007223 9.044319 9.000899 7.907698 6.705025 27 C 8.681518 9.584453 9.342057 8.136449 7.060607 28 C 10.064727 10.967872 10.702877 9.477227 8.425670 29 C 10.819746 11.822567 11.684545 10.514444 9.381430 30 C 10.294182 11.397438 11.421929 10.345921 9.123439 31 C 8.937443 10.065033 10.149502 9.123990 7.869211 32 H 7.941246 8.374048 8.099086 7.351410 6.864000 33 H 9.045105 10.002430 10.063116 9.176835 8.130045 34 H 5.095205 5.981317 5.821108 4.711802 3.530233 35 H 6.793342 8.061557 8.386169 7.534933 6.162549 36 H 2.942462 4.261712 5.272142 5.280892 4.280832 37 H 1.084442 2.133523 3.385789 3.873021 3.401676 38 H 2.147058 1.083878 2.157203 3.407931 3.872806 39 H 3.872795 3.408047 2.156648 1.083983 2.147726 40 H 3.395354 3.872506 3.390968 2.142653 1.083567 41 H 8.242422 9.030441 8.656087 7.397751 6.423719 42 H 11.897807 12.889517 12.723562 11.533859 10.422720 43 H 11.020983 12.176405 12.284341 11.254758 9.999564 44 H 6.997779 8.150247 8.470870 7.718543 6.494208 45 H 5.340872 6.428959 6.725231 6.024534 4.851164 46 H 6.462531 7.449519 7.319889 6.159957 4.928564 47 H 6.816798 7.974040 8.116746 7.143946 5.827785 48 H 7.844546 8.946672 8.938749 7.825232 6.543113 26 27 28 29 30 26 C 0.000000 27 C 1.393701 0.000000 28 C 2.405830 1.385360 0.000000 29 C 2.824978 2.428798 1.385000 0.000000 30 C 2.442933 2.786014 2.380963 1.390396 0.000000 31 C 1.394850 2.378989 2.720681 2.393949 1.384266 32 H 5.566343 5.501145 6.282109 7.050751 7.102764 33 H 3.044375 3.530801 3.905728 3.892671 3.446126 34 H 3.196987 3.608847 4.993292 5.876875 5.635219 35 H 2.757812 4.039537 4.998106 5.054850 4.098700 36 H 7.296756 8.317018 9.605670 10.030744 9.208149 37 H 8.305108 9.120029 10.488733 11.129273 10.479403 38 H 10.015608 10.600511 11.984762 12.809279 12.338431 39 H 8.135300 8.179749 9.467666 10.597778 10.570801 40 H 5.900513 6.141365 7.484798 8.489565 8.322616 41 H 2.145854 1.081632 2.146143 3.402920 3.867541 42 H 3.907950 3.404621 2.147420 1.083160 2.162387 43 H 3.410007 3.868923 3.377563 2.162374 1.083405 44 H 2.750573 3.990118 4.925290 4.984212 4.056054 45 H 3.461285 4.469439 5.690244 6.121090 5.430077 46 H 3.332398 3.678670 4.771624 5.477353 5.249570 47 H 4.010735 4.743465 5.667759 5.991365 5.427256 48 H 2.669084 3.205931 3.957472 4.272413 3.877642 31 32 33 34 35 31 C 0.000000 32 H 6.408477 0.000000 33 H 2.985781 4.162237 0.000000 34 H 4.435180 5.012077 4.928389 0.000000 35 H 2.823073 7.125882 4.723103 3.494281 0.000000 36 H 7.844666 8.823179 8.540575 5.240486 5.211909 37 H 9.100652 8.398717 9.218119 5.625567 6.805930 38 H 10.991466 9.119894 10.834985 7.001988 8.928502 39 H 9.425162 7.400105 9.455547 4.997858 8.072644 40 H 7.126278 6.512486 7.556197 2.755400 5.623709 41 H 3.366937 5.159917 4.110431 3.168619 4.522145 42 H 3.386794 7.810454 4.654757 6.930185 6.062268 43 H 2.135494 7.895836 3.966486 6.556843 4.571310 44 H 2.819356 5.160282 2.701156 3.632121 2.565112 45 H 4.112978 4.601912 3.798862 2.537859 3.069290 46 H 4.259635 7.385797 6.174266 2.651959 3.061316 47 H 4.434009 8.584138 6.758954 3.894336 2.513355 48 H 3.078333 7.834950 5.639154 3.746418 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.336564 0.000000 38 H 4.726977 2.457846 0.000000 39 H 6.291326 4.956959 4.302729 0.000000 40 H 4.746933 4.297681 4.956365 2.472525 0.000000 41 H 8.220922 8.792479 10.068803 7.338533 5.459769 42 H 11.094699 12.212353 13.880709 11.576500 9.511187 43 H 9.717327 11.122419 13.085579 11.532109 9.240359 44 H 5.987136 7.000790 8.946622 8.243236 6.076069 45 H 4.834357 5.445825 7.241120 6.599406 4.560326 46 H 5.817959 6.900106 8.476646 6.381161 4.040941 47 H 5.393525 7.007535 8.908148 7.554904 5.156753 48 H 6.714585 8.126145 9.937322 8.086439 5.700556 41 42 43 44 45 41 H 0.000000 42 H 4.287748 0.000000 43 H 4.950532 2.518986 0.000000 44 H 4.472727 5.981079 4.535993 0.000000 45 H 4.538728 7.176216 6.086218 1.772236 0.000000 46 H 3.518155 6.437463 6.084141 4.762069 4.409488 47 H 4.912202 6.911096 6.007911 4.909330 4.851881 48 H 3.563649 5.173874 4.576141 4.425097 4.755308 46 47 48 46 H 0.000000 47 H 1.776089 0.000000 48 H 1.774408 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320459 0.0729779 0.0655353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09684 -24.85412 -24.84133 -19.27550 -14.54596 Alpha occ. eigenvalues -- -14.47932 -14.47775 -14.46459 -14.44726 -10.39790 Alpha occ. eigenvalues -- -10.39350 -10.38944 -10.38873 -10.36802 -10.35939 Alpha occ. eigenvalues -- -10.35509 -10.35455 -10.35160 -10.34776 -10.34645 Alpha occ. eigenvalues -- -10.34123 -10.33484 -10.33381 -10.33243 -10.33175 Alpha occ. eigenvalues -- -10.32504 -10.32459 -10.32213 -10.32210 -10.31829 Alpha occ. eigenvalues -- -10.29780 -8.11648 -6.06556 -6.06183 -6.05882 Alpha occ. eigenvalues -- -1.34004 -1.33060 -1.18899 -1.14415 -1.09297 Alpha occ. eigenvalues -- -1.01945 -1.01011 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0.000032 0.007833 27 C 0.000225 -0.000133 -0.000077 0.000451 0.000016 0.000081 28 C 0.002438 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.026021 -0.000012 0.000000 0.000000 0.000000 -0.000017 30 C 0.371143 0.000218 0.000000 0.000004 0.000000 -0.000056 31 C -0.027734 0.000420 0.000098 0.000049 0.000065 0.001183 32 H 0.000000 0.000004 -0.000014 0.000000 0.000000 0.000000 33 H 0.000020 0.000637 -0.000080 0.000000 0.000000 0.000000 34 H 0.000000 0.000062 0.002333 0.000059 -0.000046 -0.000024 35 H 0.000003 0.000723 0.000128 0.004471 -0.003059 -0.003247 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000042 0.000002 -0.000006 42 H -0.004229 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.504827 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.523436 -0.019441 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019441 0.517001 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.545588 -0.025817 -0.024698 47 H 0.000000 -0.000001 -0.000002 -0.025817 0.550395 -0.025266 48 H -0.000001 -0.000005 -0.000002 -0.024698 -0.025266 0.546961 Mulliken charges: 1 1 S 0.312661 2 F -0.305025 3 F -0.309092 4 O -0.601098 5 N -0.274966 6 N -0.292599 7 N -0.517353 8 N -0.521854 9 N -0.512094 10 C 0.180086 11 C 0.264795 12 C -0.100027 13 C 0.264370 14 C -0.158951 15 C -0.355591 16 C 0.074920 17 C -0.387614 18 C 0.262344 19 C 0.267461 20 C 0.073369 21 C -0.157030 22 C -0.119185 23 C 0.045680 24 C -0.116133 25 C -0.146823 26 C -0.036901 27 C -0.189638 28 C 0.361804 29 C -0.187527 30 C -0.181857 31 C 0.324739 32 H 0.163152 33 H 0.183880 34 H 0.352171 35 H 0.158585 36 H 0.205941 37 H 0.158026 38 H 0.175390 39 H 0.175237 40 H 0.164572 41 H 0.176990 42 H 0.172633 43 H 0.174743 44 H 0.173121 45 H 0.172997 46 H 0.145591 47 H 0.142686 48 H 0.143414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312661 2 F -0.305025 3 F -0.309092 4 O -0.248927 5 N -0.274966 6 N -0.292599 7 N -0.517353 8 N -0.521854 9 N -0.512094 10 C 0.343238 11 C 0.448675 12 C 0.246091 13 C 0.264370 14 C -0.000366 15 C 0.076101 16 C 0.074920 17 C -0.181673 18 C 0.262344 19 C 0.267461 20 C 0.073369 21 C 0.000995 22 C 0.056205 23 C 0.045680 24 C 0.059104 25 C 0.017749 26 C -0.036901 27 C -0.012648 28 C 0.361804 29 C -0.014893 30 C -0.007114 31 C 0.324739 Electronic spatial extent (au): = 99849.6963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0436 Y= 0.5529 Z= -2.8012 Tot= 11.4068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6652 YY= -193.8969 ZZ= -225.2265 XY= -90.7590 XZ= -83.4301 YZ= -5.9410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2643 YY= 12.0326 ZZ= -19.2969 XY= -90.7590 XZ= -83.4301 YZ= -5.9410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.4988 YYY= -5028.1710 ZZZ= -3791.2587 XYY= -942.4467 XXY= -1657.9124 XXZ= -1194.9648 XZZ= -934.1471 YZZ= -1521.8942 YYZ= -1183.0545 XYZ= -523.5810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4077.0080 YYYY= -92036.3956 ZZZZ= -57239.4046 XXXY= -2131.0462 XXXZ= -2721.0235 YYYX= -11044.5755 YYYZ= -26723.9092 ZZZX= -11690.5954 ZZZY= -23387.9958 XXYY= -15912.4420 XXZZ= -10704.6368 YYZZ= -21266.5871 XXYZ= -8335.6017 YYXZ= -4641.8205 ZZXY= -5083.0474 N-N= 3.126461862890D+03 E-N=-1.045353049291D+04 KE= 1.781646095982D+03 I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Sun Dec 31 04:30:47 2023. Job cpu time: 5 days 7 hours 42 minutes 38.4 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 27 Scr= 1